data_r4umwsf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4umw 
_cell.length_a      77.6410 
_cell.length_b      83.5600 
_cell.length_c      319.8180 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.00002 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   2.705 
_diffrn_reflns.pdbx_d_res_low    46.347 
_diffrn_reflns.limit_h_max       28 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       30 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       118 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            28896 
_diffrn_reflns.pdbx_number_obs   28896 
# 
_entry.id   4umw 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4umw 
_symmetry.space_group_name_H-M   'C 2 2 21' 
_symmetry.Int_Tables_number      20 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'               
2 '-X,  -Y,  Z+1/2'         
3 'X,  -Y,  -Z'             
4 '-X,  Y,  -Z+1/2'         
5 'X+1/2,  Y+1/2,  Z'       
6 '-X+1/2,  -Y+1/2,  Z+1/2' 
7 'X+1/2,  -Y+1/2,  -Z'     
8 '-X+1/2,  Y+1/2,  -Z+1/2' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1    0    0   12 o  155.300   1.3280  155.300   1.3280  155.300   1.3280 0.000000 0.000000 
1 1 1    0    0   14 o   93.760   0.8032   93.760   0.8032   93.760   0.8032 0.000000 0.000000 
1 1 1    0    0   16 o   3.2430   0.1192   3.2430   0.1192   3.2430   0.1192 0.000000 0.000000 
1 1 1    0    0   18 o   51.520   0.4446   51.520   0.4446   51.520   0.4446 0.000000 0.000000 
1 1 1    0    0   20 o   29.500   0.2613   29.500   0.2613   29.500   0.2613 0.000000 0.000000 
1 1 1    0    0   22 o   35.420   0.3109   35.420   0.3109   35.420   0.3109 0.000000 0.000000 
1 1 1    0    0   24 o   5.3440   0.1859   5.3440   0.1859   5.3440   0.1859 0.000000 0.000000 
1 1 1    0    0   26 o   66.690   0.8129   66.690   0.8129   66.690   0.8129 0.000000 0.000000 
1 1 1    0    0   28 o   50.300   0.4372   50.300   0.4372   50.300   0.4372 0.000000 0.000000 
1 1 1    0    0   30 o   29.460   0.3766   29.460   0.3766   29.460   0.3766 0.000000 0.000000 
1 1 1    0    0   32 o   13.320   0.1521   13.320   0.1521   13.320   0.1521 0.000000 0.000000 
1 1 1    0    0   34 o   14.180   0.1586   14.180   0.1586   14.180   0.1586 0.000000 0.000000 
1 1 1    0    0   36 o   31.240   0.2825   31.240   0.2825   31.240   0.2825 0.000000 0.000000 
1 1 1    0    0   38 o   33.120   0.2982   33.120   0.2982   33.120   0.2982 0.000000 0.000000 
1 1 1    0    0   40 o   12.280   0.1545   12.280   0.1545   12.280   0.1545 0.000000 0.000000 
1 1 1    0    0   42 o   32.080   0.2917   32.080   0.2917   32.080   0.2917 0.000000 0.000000 
1 1 1    0    0   44 o   9.0950   0.1565   9.0950   0.1565   9.0950   0.1565 0.000000 0.000000 
1 1 1    0    0   46 o   4.2090   0.2395   4.2090   0.2395   4.2090   0.2395 0.000000 0.000000 
1 1 1    0    0   48 o   15.430   0.1815   15.430   0.1815   15.430   0.1815 0.000000 0.000000 
1 1 1    0    0   50 o   35.910   0.4608   35.910   0.4608   35.910   0.4608 0.000000 0.000000 
1 1 1    0    0   54 o   11.470   0.1813   11.470   0.1813   11.470   0.1813 0.000000 0.000000 
1 1 1    0    0   56 o   12.790   0.2710   12.790   0.2710   12.790   0.2710 0.000000 0.000000 
1 1 1    0    0   58 o   30.030   0.2856   30.030   0.2856   30.030   0.2856 0.000000 0.000000 
1 1 1    0    0   60 o   57.090   0.5022   57.090   0.5022   57.090   0.5022 0.000000 0.000000 
1 1 1    0    0   62 o   81.210   0.7041   81.210   0.7041   81.210   0.7041 0.000000 0.000000 
1 1 1    0    0   64 o   70.610   0.6152   70.610   0.6152   70.610   0.6152 0.000000 0.000000 
1 1 1    0    0   66 o   3.2080   0.4679   3.2080   0.4679   3.2080   0.4679 0.000000 0.000000 
1 1 1    0    0   68 o   80.380   0.6982   80.380   0.6982   80.380   0.6982 0.000000 0.000000 
1 1 1    0    0   70 o   18.580   0.2239   18.580   0.2239   18.580   0.2239 0.000000 0.000000 
1 1 1    0    0   72 o   10.250   0.2227   10.250   0.2227   10.250   0.2227 0.000000 0.000000 
1 1 1    0    0   74 o   13.540   0.2243   13.540   0.2243   13.540   0.2243 0.000000 0.000000 
1 1 1    0    0   76 o   23.020   0.2562   23.020   0.2562   23.020   0.2562 0.000000 0.000000 
1 1 1    0    0   78 o   24.410   0.3671   24.410   0.3671   24.410   0.3671 0.000000 0.000000 
1 1 1    0    0   80 o   20.780   0.2495   20.780   0.2495   20.780   0.2495 0.000000 0.000000 
1 1 1    0    0   82 o   22.030   0.3729   22.030   0.3729   22.030   0.3729 0.000000 0.000000 
1 1 1    0    0   84 o   10.540   0.2837   10.540   0.2837   10.540   0.2837 0.000000 0.000000 
1 1 1    0    0   86 o   5.4870   0.4693   5.4870   0.4693   5.4870   0.4693 0.000000 0.000000 
1 1 1    0    0   88 o   3.3000   0.7996   3.3000   0.7996   3.3000   0.7996 0.000000 0.000000 
1 1 1    0    0   90 o   1.6190   0.7371   1.6190   0.7371   1.6190   0.7371 0.000000 0.000000 
1 1 1    0    0   92 o   1.6390   0.7414   1.6390   0.7414   1.6390   0.7414 0.000000 0.000000 
1 1 1    0    0   94 o   10.270   0.3163   10.270   0.3163   10.270   0.3163 0.000000 0.000000 
1 1 1    0    0   96 o   8.2740   0.3607   8.2740   0.3607   8.2740   0.3607 0.000000 0.000000 
1 1 1    0    0   98 o   5.5120   0.4912   5.5120   0.4912   5.5120   0.4912 0.000000 0.000000 
1 1 1    0    0  100 o   5.7430   0.4976   5.7430   0.4976   5.7430   0.4976 0.000000 0.000000 
1 1 1    0    0  102 o   21.910   0.2911   21.910   0.2911   21.910   0.2911 0.000000 0.000000 
1 1 1    0    0  104 o   13.920   0.4002   13.920   0.4002   13.920   0.4002 0.000000 0.000000 
1 1 1    0    0  106 o   9.7390   0.3532   9.7390   0.3532   9.7390   0.3532 0.000000 0.000000 
1 1 1    0    0  108 o   7.4210   0.6820   7.4210   0.6820   7.4210   0.6820 0.000000 0.000000 
1 1 1    0    0  110 o   3.3800   0.7914   3.3800   0.7914   3.3800   0.7914 0.000000 0.000000 
1 1 1    0    0  112 o   6.4150   0.4694   6.4150   0.4694   6.4150   0.4694 0.000000 0.000000 
1 1 1    0    0  114 o   5.4740   0.5432   5.4740   0.5432   5.4740   0.5432 0.000000 0.000000 
1 1 1    0    0  116 o   13.920   0.3161   13.920   0.3161   13.920   0.3161 0.000000 0.000000 
1 1 1    0    0  118 o   2.2380   0.8902   2.2380   0.8902   2.2380   0.8902 0.000000 0.000000 
1 1 1    0    2    0 o   60.580   0.5229   60.580   0.5229   60.580   0.5229 0.000000 0.000000 
1 1 1    0    2    1 o   10.150   0.1231   10.150   0.1231   10.150   0.1231 0.000000 0.000000 
1 1 1    0    2    2 o  107.400   0.9201  107.400   0.9201  107.400   0.9201 0.000000 0.000000 
1 1 1    0    2    3 o   50.090   0.4344   50.090   0.4344   50.090   0.4344 0.000000 0.000000 
1 1 1    0    2    4 o   78.010   0.6705   78.010   0.6705   78.010   0.6705 0.000000 0.000000 
1 1 1    0    2    5 o   38.280   0.3353   38.280   0.3353   38.280   0.3353 0.000000 0.000000 
1 1 1    0    2    6 o   78.060   0.6710   78.060   0.6710   78.060   0.6710 0.000000 0.000000 
1 1 1    0    2    7 f   11.740   0.1314   11.740   0.1314   11.740   0.1314 0.000000 0.000000 
1 1 1    0    2    8 o   48.610   0.4220   48.610   0.4220   48.610   0.4220 0.000000 0.000000 
1 1 1    0    2    9 o   60.540   0.5226   60.540   0.5226   60.540   0.5226 0.000000 0.000000 
1 1 1    0    2   10 o   42.390   0.3700   42.390   0.3700   42.390   0.3700 0.000000 0.000000 
1 1 1    0    2   11 o   22.440   0.2070   22.440   0.2070   22.440   0.2070 0.000000 0.000000 
1 1 1    0    2   12 o   30.140   0.2686   30.140   0.2686   30.140   0.2686 0.000000 0.000000 
1 1 1    0    2   13 o   14.910   0.1072   14.910   0.1072   14.910   0.1072 0.000000 0.000000 
1 1 1    0    2   14 o   59.080   0.3609   59.080   0.3609   59.080   0.3609 0.000000 0.000000 
1 1 1    0    2   15 o   35.580   0.2217   35.580   0.2217   35.580   0.2217 0.000000 0.000000 
1 1 1    0    2   16 o   9.4310   0.1221   9.4310   0.1221   9.4310   0.1221 0.000000 0.000000 
1 1 1    0    2   17 o   31.640   0.1992   31.640   0.1992   31.640   0.1992 0.000000 0.000000 
1 1 1    0    2   18 f   9.1590   0.0871   9.1590   0.0871   9.1590   0.0871 0.000000 0.000000 
1 1 1    0    2   19 o   0.9785   0.2987   0.9785   0.2987   0.9785   0.2987 0.000000 0.000000 
1 1 1    0    2   20 o   1.5470   0.2296   1.5470   0.2296   1.5470   0.2296 0.000000 0.000000 
1 1 1    0    2   21 o   19.620   0.1527   19.620   0.1527   19.620   0.1527 0.000000 0.000000 
1 1 1    0    2   22 o   14.360   0.1230   14.360   0.1230   14.360   0.1230 0.000000 0.000000 
1 1 1    0    2   23 o   7.7480   0.1013   7.7480   0.1013   7.7480   0.1013 0.000000 0.000000 
1 1 1    0    2   24 o   15.130   0.1298   15.130   0.1298   15.130   0.1298 0.000000 0.000000 
1 1 1    0    2   25 o   37.550   0.2712   37.550   0.2712   37.550   0.2712 0.000000 0.000000 
1 1 1    0    2   26 o   52.440   0.4562   52.440   0.4562   52.440   0.4562 0.000000 0.000000 
1 1 1    0    2   27 o   12.030   0.1164   12.030   0.1164   12.030   0.1164 0.000000 0.000000 
1 1 1    0    2   28 o   42.880   0.3074   42.880   0.3074   42.880   0.3074 0.000000 0.000000 
1 1 1    0    2   29 o   8.9890   0.1370   8.9890   0.1370   8.9890   0.1370 0.000000 0.000000 
1 1 1    0    2   30 o   35.080   0.2557   35.080   0.2557   35.080   0.2557 0.000000 0.000000 
1 1 1    0    2   31 o   1.3800   0.3227   1.3800   0.3227   1.3800   0.3227 0.000000 0.000000 
1 1 1    0    2   32 o   18.860   0.1334   18.860   0.1334   18.860   0.1334 0.000000 0.000000 
1 1 1    0    2   33 o   40.920   0.2557   40.920   0.2557   40.920   0.2557 0.000000 0.000000 
1 1 1    0    2   34 o   11.140   0.1043   11.140   0.1043   11.140   0.1043 0.000000 0.000000 
1 1 1    0    2   35 o   24.440   0.1630   24.440   0.1630   24.440   0.1630 0.000000 0.000000 
1 1 1    0    2   36 o   15.520   0.1199   15.520   0.1199   15.520   0.1199 0.000000 0.000000 
1 1 1    0    2   37 o   3.7270   0.1699   3.7270   0.1699   3.7270   0.1699 0.000000 0.000000 
1 1 1    0    2   38 o   22.940   0.1559   22.940   0.1559   22.940   0.1559 0.000000 0.000000 
1 1 1    0    2   39 o   14.960   0.1201   14.960   0.1201   14.960   0.1201 0.000000 0.000000 
1 1 1    0    2   40 o   12.960   0.1144   12.960   0.1144   12.960   0.1144 0.000000 0.000000 
1 1 1    0    2   41 o   17.350   0.1519   17.350   0.1519   17.350   0.1519 0.000000 0.000000 
1 1 1    0    2   42 o   38.650   0.2446   38.650   0.2446   38.650   0.2446 0.000000 0.000000 
1 1 1    0    2   43 o   24.710   0.1678   24.710   0.1678   24.710   0.1678 0.000000 0.000000 
1 1 1    0    2   44 o   35.830   0.2291   35.830   0.2291   35.830   0.2291 0.000000 0.000000 
1 1 1    0    2   45 f   8.5610   0.1369   8.5610   0.1369   8.5610   0.1369 0.000000 0.000000 
1 1 1    0    2   46 o   1.7820   0.4076   1.7820   0.4076   1.7820   0.4076 0.000000 0.000000 
1 1 1    0    2   47 o   3.9310   0.1803   3.9310   0.1803   3.9310   0.1803 0.000000 0.000000 
1 1 1    0    2   48 o   15.220   0.1488   15.220   0.1488   15.220   0.1488 0.000000 0.000000 
1 1 1    0    2   49 o   7.8440   0.1789   7.8440   0.1789   7.8440   0.1789 0.000000 0.000000 
1 1 1    0    2   50 o   25.110   0.1994   25.110   0.1994   25.110   0.1994 0.000000 0.000000 
1 1 1    0    2   51 o   4.3050   0.2071   4.3050   0.2071   4.3050   0.2071 0.000000 0.000000 
1 1 1    0    2   52 f   14.340   0.1826   14.340   0.1826   14.340   0.1826 0.000000 0.000000 
1 1 1    0    2   53 o   1.9050   0.5313   1.9050   0.5313   1.9050   0.5313 0.000000 0.000000 
1 1 1    0    2   54 o   5.3100   0.2019   5.3100   0.2019   5.3100   0.2019 0.000000 0.000000 
1 1 1    0    2   55 o   13.950   0.1529   13.950   0.1529   13.950   0.1529 0.000000 0.000000 
1 1 1    0    2   56 o   8.1630   0.1659   8.1630   0.1659   8.1630   0.1659 0.000000 0.000000 
1 1 1    0    2   57 o   1.5050   0.5396   1.5050   0.5396   1.5050   0.5396 0.000000 0.000000 
1 1 1    0    2   58 o   55.610   0.4008   55.610   0.4008   55.610   0.4008 0.000000 0.000000 
1 1 1    0    2   59 o   9.8750   0.1652   9.8750   0.1652   9.8750   0.1652 0.000000 0.000000 
1 1 1    0    2   60 o   8.8190   0.1489   8.8190   0.1489   8.8190   0.1489 0.000000 0.000000 
1 1 1    0    2   61 o   7.3610   0.1623   7.3610   0.1623   7.3610   0.1623 0.000000 0.000000 
1 1 1    0    2   62 o   45.380   0.2883   45.380   0.2883   45.380   0.2883 0.000000 0.000000 
1 1 1    0    2   63 f   19.890   0.1579   19.890   0.1579   19.890   0.1579 0.000000 0.000000 
1 1 1    0    2   64 o   18.400   0.1526   18.400   0.1526   18.400   0.1526 0.000000 0.000000 
1 1 1    0    2   65 o   24.050   0.1760   24.050   0.1760   24.050   0.1760 0.000000 0.000000 
1 1 1    0    2   66 f   12.540   0.1444   12.540   0.1444   12.540   0.1444 0.000000 0.000000 
1 1 1    0    2   67 o   1.5090   0.5376   1.5090   0.5376   1.5090   0.5376 0.000000 0.000000 
1 1 1    0    2   68 o   12.280   0.1483   12.280   0.1483   12.280   0.1483 0.000000 0.000000 
1 1 1    0    2   69 o   45.960   0.2931   45.960   0.2931   45.960   0.2931 0.000000 0.000000 
1 1 1    0    2   70 o   10.080   0.1836   10.080   0.1836   10.080   0.1836 0.000000 0.000000 
1 1 1    0    2   71 o   4.5150   0.2665   4.5150   0.2665   4.5150   0.2665 0.000000 0.000000 
1 1 1    0    2   72 o   0.9816   0.4604   0.9816   0.4604   0.9816   0.4604 0.000000 0.000000 
1 1 1    0    2   73 o   5.4600   0.2438   5.4600   0.2438   5.4600   0.2438 0.000000 0.000000 
1 1 1    0    2   74 o   16.750   0.1596   16.750   0.1596   16.750   0.1596 0.000000 0.000000 
1 1 1    0    2   75 o   12.950   0.1631   12.950   0.1631   12.950   0.1631 0.000000 0.000000 
1 1 1    0    2   76 o   30.530   0.2445   30.530   0.2445   30.530   0.2445 0.000000 0.000000 
1 1 1    0    2   77 o   6.0540   0.2801   6.0540   0.2801   6.0540   0.2801 0.000000 0.000000 
1 1 1    0    2   78 o   22.880   0.2105   22.880   0.2105   22.880   0.2105 0.000000 0.000000 
1 1 1    0    2   79 o   11.320   0.2066   11.320   0.2066   11.320   0.2066 0.000000 0.000000 
1 1 1    0    2   80 o   14.970   0.2429   14.970   0.2429   14.970   0.2429 0.000000 0.000000 
1 1 1    0    2   81 o   10.370   0.2287   10.370   0.2287   10.370   0.2287 0.000000 0.000000 
1 1 1    0    2   82 o   7.7050   0.2900   7.7050   0.2900   7.7050   0.2900 0.000000 0.000000 
1 1 1    0    2   83 o   18.620   0.2111   18.620   0.2111   18.620   0.2111 0.000000 0.000000 
1 1 1    0    2   84 o   5.8780   0.3643   5.8780   0.3643   5.8780   0.3643 0.000000 0.000000 
1 1 1    0    2   85 o   25.300   0.1999   25.300   0.1999   25.300   0.1999 0.000000 0.000000 
1 1 1    0    2   86 o   3.2330   0.5751   3.2330   0.5751   3.2330   0.5751 0.000000 0.000000 
1 1 1    0    2   87 o   20.390   0.1875   20.390   0.1875   20.390   0.1875 0.000000 0.000000 
1 1 1    0    2   88 o   15.040   0.1906   15.040   0.1906   15.040   0.1906 0.000000 0.000000 
1 1 1    0    2   89 o   13.370   0.1981   13.370   0.1981   13.370   0.1981 0.000000 0.000000 
1 1 1    0    2   90 o   3.4200   0.5562   3.4200   0.5562   3.4200   0.5562 0.000000 0.000000 
1 1 1    0    2   91 o   4.8770   0.3971   4.8770   0.3971   4.8770   0.3971 0.000000 0.000000 
1 1 1    0    2   92 o   5.0860   0.3844   5.0860   0.3844   5.0860   0.3844 0.000000 0.000000 
1 1 1    0    2   93 o   9.7080   0.2375   9.7080   0.2375   9.7080   0.2375 0.000000 0.000000 
1 1 1    0    2   94 o   3.9650   0.4988   3.9650   0.4988   3.9650   0.4988 0.000000 0.000000 
1 1 1    0    2   95 o   9.2810   0.2423   9.2810   0.2423   9.2810   0.2423 0.000000 0.000000 
1 1 1    0    2   96 o   6.2850   0.3262   6.2850   0.3262   6.2850   0.3262 0.000000 0.000000 
1 1 1    0    2   97 o   5.3540   0.3611   5.3540   0.3611   5.3540   0.3611 0.000000 0.000000 
1 1 1    0    2   98 o   10.230   0.2358   10.230   0.2358   10.230   0.2358 0.000000 0.000000 
1 1 1    0    2   99 o   9.7330   0.2409   9.7330   0.2409   9.7330   0.2409 0.000000 0.000000 
1 1 1    0    2  100 o   7.8110   0.2889   7.8110   0.2889   7.8110   0.2889 0.000000 0.000000 
1 1 1    0    2  101 o   3.3760   0.6692   3.3760   0.6692   3.3760   0.6692 0.000000 0.000000 
1 1 1    0    2  102 o   1.7310   0.7288   1.7310   0.7288   1.7310   0.7288 0.000000 0.000000 
1 1 1    0    2  103 o   1.2450   0.5919   1.2450   0.5919   1.2450   0.5919 0.000000 0.000000 
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1 1 1    0   28   19 o   1.4100   0.6782   1.4100   0.6782   1.4100   0.6782 0.000000 0.000000 
1 1 1    0   28   20 o   1.7250   0.7681   1.7250   0.7681   1.7250   0.7681 0.000000 0.000000 
1 1 1    0   28   21 o   1.9500   0.8503   1.9500   0.8503   1.9500   0.8503 0.000000 0.000000 
1 1 1    0   28   22 o   5.6550   0.6509   5.6550   0.6509   5.6550   0.6509 0.000000 0.000000 
1 1 1    0   28   23 o   3.8010   0.9567   3.8010   0.9567   3.8010   0.9567 0.000000 0.000000 
1 1 1    0   28   24 o   2.2410   0.9046   2.2410   0.9046   2.2410   0.9046 0.000000 0.000000 
1 1 1    0   28   25 o   3.0910   0.9697   3.0910   0.9697   3.0910   0.9697 0.000000 0.000000 
1 1 1    0   28   26 o   2.5610   0.9595   2.5610   0.9595   2.5610   0.9595 0.000000 0.000000 
1 1 1    0   28   27 o   2.6600   0.9430   2.6600   0.9430   2.6600   0.9430 0.000000 0.000000 
1 1 1    0   28   28 o   1.7740   0.7776   1.7740   0.7776   1.7740   0.7776 0.000000 0.000000 
1 1 1    0   28   29 o   2.2260   0.8655   2.2260   0.8655   2.2260   0.8655 0.000000 0.000000 
1 1 1    0   28   30 o   2.3470   0.8767   2.3470   0.8767   2.3470   0.8767 0.000000 0.000000 
1 1 1    0   28   31 f   2.1580   0.8478   2.1580   0.8478   2.1580   0.8478 0.000000 0.000000 
1 1 1    0   28   32 f   1.3610   0.6535   1.3610   0.6535   1.3610   0.6535 0.000000 0.000000 
1 1 1    0   28   33 o   2.8630   1.1840   2.8630   1.1840   2.8630   1.1840 0.000000 0.000000 
1 1 1    0   28   34 o   2.8540   1.1390   2.8540   1.1390   2.8540   1.1390 0.000000 0.000000 
1 1 1    0   28   35 o   4.3340   1.2610   4.3340   1.2610   4.3340   1.2610 0.000000 0.000000 
1 1 1    0   28   36 o   2.4750   1.0770   2.4750   1.0770   2.4750   1.0770 0.000000 0.000000 
1 1 1    0   28   37 f   2.4880   1.1030   2.4880   1.1030   2.4880   1.1030 0.000000 0.000000 
1 1 1    0   28   38 o   2.8540   1.1420   2.8540   1.1420   2.8540   1.1420 0.000000 0.000000 
1 1 1    0   28   39 o   2.1020   0.9133   2.1020   0.9133   2.1020   0.9133 0.000000 0.000000 
1 1 1    0   28   40 o   2.4950   0.9729   2.4950   0.9729   2.4950   0.9729 0.000000 0.000000 
1 1 1    0   28   41 o   2.4850   0.9620   2.4850   0.9620   2.4850   0.9620 0.000000 0.000000 
1 1 1    0   28   42 f   1.6930   0.7897   1.6930   0.7897   1.6930   0.7897 0.000000 0.000000 
1 1 1    0   28   43 o   1.7950   0.8294   1.7950   0.8294   1.7950   0.8294 0.000000 0.000000 
1 1 1    0   28   44 o   2.6560   0.9964   2.6560   0.9964   2.6560   0.9964 0.000000 0.000000 
1 1 1    0   28   45 o   2.7240   0.9642   2.7240   0.9642   2.7240   0.9642 0.000000 0.000000 
1 1 1    0   28   46 o   1.9080   0.8558   1.9080   0.8558   1.9080   0.8558 0.000000 0.000000 
1 1 1    0   28   47 o   2.1730   0.9192   2.1730   0.9192   2.1730   0.9192 0.000000 0.000000 
1 1 1    0   28   48 f   2.1480   0.9119   2.1480   0.9119   2.1480   0.9119 0.000000 0.000000 
1 1 1    0   28   49 o   2.1190   0.9018   2.1190   0.9018   2.1190   0.9018 0.000000 0.000000 
1 1 1    0   30    0 f   3.9000   1.2160   3.9000   1.2160   3.9000   1.2160 0.000000 0.000000 
1 1 1    0   30    1 o   2.4800   1.0700   2.4800   1.0700   2.4800   1.0700 0.000000 0.000000 
1 1 1    0   30    2 o   3.0770   1.1230   3.0770   1.1230   3.0770   1.1230 0.000000 0.000000 
1 1 1    0   30    3 o   2.5420   1.0820   2.5420   1.0820   2.5420   1.0820 0.000000 0.000000 
1 1 1    0   30    4 o   1.9290   0.9104   1.9290   0.9104   1.9290   0.9104 0.000000 0.000000 
1 1 1    0   30    5 o   3.2350   1.1240   3.2350   1.1240   3.2350   1.1240 0.000000 0.000000 
1 1 1    0   30    6 o   2.5340   1.0740   2.5340   1.0740   2.5340   1.0740 0.000000 0.000000 
1 1 1    0   30    7 o   2.3030   0.9993   2.3030   0.9993   2.3030   0.9993 0.000000 0.000000 
1 1 1    0   30    8 o   2.9650   1.0990   2.9650   1.0990   2.9650   1.0990 0.000000 0.000000 
1 1 1    0   30    9 o   2.8050   1.1330   2.8050   1.1330   2.8050   1.1330 0.000000 0.000000 
1 1 1    0   30   10 o   1.9320   0.9007   1.9320   0.9007   1.9320   0.9007 0.000000 0.000000 
1 1 1    0   30   11 o   3.3890   1.1290   3.3890   1.1290   3.3890   1.1290 0.000000 0.000000 
1 1 1    0   30   12 o   1.5280   0.7403   1.5280   0.7403   1.5280   0.7403 0.000000 0.000000 
1 1 1    0   30   13 o   2.1670   0.9053   2.1670   0.9053   2.1670   0.9053 0.000000 0.000000 
1 1 1    0   30   14 o   1.4490   0.7001   1.4490   0.7001   1.4490   0.7001 0.000000 0.000000 
1 1 1    0   30   15 o   3.9980   0.7718   3.9980   0.7718   3.9980   0.7718 0.000000 0.000000 
1 1 1    0   30   16 o   1.9040   0.8099   1.9040   0.8099   1.9040   0.8099 0.000000 0.000000 
1 1 1    0   30   17 o   1.7670   0.7735   1.7670   0.7735   1.7670   0.7735 0.000000 0.000000 
1 1 1    0   30   18 o   3.2990   0.8766   3.2990   0.8766   3.2990   0.8766 0.000000 0.000000 
1 1 1    0   30   19 o   2.5230   0.8612   2.5230   0.8612   2.5230   0.8612 0.000000 0.000000 
1 1 1    0   30   20 f   2.0250   0.8315   2.0250   0.8315   2.0250   0.8315 0.000000 0.000000 
1 1 1    0   30   21 o   2.8280   0.8952   2.8280   0.8952   2.8280   0.8952 0.000000 0.000000 
1 1 1    0   30   22 o   2.5900   0.8682   2.5900   0.8682   2.5900   0.8682 0.000000 0.000000 
1 1 1    0   30   23 o   3.0700   0.9149   3.0700   0.9149   3.0700   0.9149 0.000000 0.000000 
1 1 1    0   30   24 o   1.5040   0.7067   1.5040   0.7067   1.5040   0.7067 0.000000 0.000000 
1 1 1    0   30   25 o   2.4300   0.8740   2.4300   0.8740   2.4300   0.8740 0.000000 0.000000 
1 1 1    0   30   26 o   1.6180   0.7462   1.6180   0.7462   1.6180   0.7462 0.000000 0.000000 
1 1 1    0   30   27 o   2.9540   0.8700   2.9540   0.8700   2.9540   0.8700 0.000000 0.000000 
1 1 1    1    1    4 o   28.740   0.2167   28.870   0.2530   28.600   0.3520 0.2693000 0.4335000 
1 1 1    1    1    5 o   37.090   0.2275   37.100   0.3217   37.080   0.3217 0.2788000E-01 0.4550000 
1 1 1    1    1    6 o   31.210   0.1576   31.320   0.2236   31.100   0.2221 0.2223000 0.3152000 
1 1 1    1    1    7 o   63.260   0.3139   62.950   0.4418   63.580   0.4461 -0.6366000 0.6279000 
1 1 1    1    1    8 o   25.720   0.1468   25.850   0.2288   25.590   0.1841 0.2557000 0.2936000 
1 1 1    1    1    9 o   69.380   0.3219   69.850   0.4894   68.910   0.4183 0.9442000 0.6438000 
1 1 1    1    1   10 o   54.960   0.2365   55.010   0.3347   54.910   0.3343 0.9816000E-01 0.4730000 
1 1 1    1    1   11 o   38.330   0.1663   38.230   0.2346   38.430   0.2356 -0.1986000 0.3325000 
1 1 1    1    1   12 o   34.060   0.1485   34.350   0.2117   33.770   0.2083 0.5743000 0.2970000 
1 1 1    1    1   13 o   52.200   0.2249   52.010   0.3170   52.380   0.3192 -0.3663000 0.4499000 
1 1 1    1    1   14 o   15.770   0.0746   15.720   0.1052   15.820   0.1059 -0.9986000E-01 0.1493000 
1 1 1    1    1   15 o   15.000   0.0776   15.220   0.1032   14.770   0.1158 0.4510000 0.1551000 
1 1 1    1    1   16 o   32.210   0.1413   32.300   0.2003   32.120   0.1993 0.1840000 0.2826000 
1 1 1    1    1   17 o   36.960   0.1612   36.920   0.2278   36.990   0.2282 -0.6580000E-01 0.3225000 
1 1 1    1    1   18 o   11.080   0.0663   11.050   0.0855   11.100   0.1013 -0.5649000E-01 0.1326000 
1 1 1    1    1   19 o   30.630   0.1353   30.450   0.1903   30.810   0.1924 -0.3668000 0.2706000 
1 1 1    1    1   20 o   22.840   0.1039   22.810   0.1468   22.860   0.1472 -0.5517000E-01 0.2079000 
1 1 1    1    1   21 o   24.040   0.1176   24.030   0.1776   24.040   0.1543 -0.1217000E-01 0.2352000 
1 1 1    1    1   22 o   19.420   0.1053   19.260   0.1478   19.580   0.1502 -0.3147000 0.2107000 
1 1 1    1    1   23 o   34.390   0.1636   34.650   0.2160   34.140   0.2458 0.5105000 0.3272000 
1 1 1    1    1   24 o   18.480   0.0887   18.600   0.1259   18.370   0.1249 0.2330000 0.1774000 
1 1 1    1    1   25 o   10.730   0.0702   10.620   0.0910   10.840   0.1068 -0.2165000 0.1403000 
1 1 1    1    1   26 o   15.520   0.0964   15.600   0.1124   15.440   0.1565 0.1538000 0.1927000 
1 1 1    1    1   27 o   14.190   0.1063   13.930   0.1498   14.460   0.1509 -0.5314000 0.2126000 
1 1 1    1    1   28 o   37.420   0.2128   37.130   0.3280   37.720   0.2712 -0.5908000 0.4256000 
1 1 1    1    1   29 o   21.020   0.1082   21.020   0.1638   21.020   0.1413 -0.3284000E-02 0.2163000 
1 1 1    1    1   30 o   20.920   0.1081   20.950   0.1640   20.890   0.1409 0.6609000E-01 0.2162000 
1 1 1    1    1   31 o   50.340   0.2372   50.790   0.3614   49.900   0.3073 0.8943000 0.4744000 
1 1 1    1    1   32 o   22.260   0.1224   22.440   0.1743   22.070   0.1717 0.3712000 0.2447000 
1 1 1    1    1   33 o   31.050   0.1617   31.030   0.2282   31.070   0.2291 -0.4202000E-01 0.3233000 
1 1 1    1    1   34 o   24.360   0.1230   24.500   0.1866   24.220   0.1603 0.2789000 0.2460000 
1 1 1    1    1   35 o   3.8630   0.0977   3.9800   0.1392   3.7460   0.1371 0.2341000 0.1954000 
1 1 1    1    1   36 o   10.100   0.0770   10.020   0.1162   10.180   0.1011 -0.1525000 0.1540000 
1 1 1    1    1   37 o   21.600   0.1130   21.560   0.1705   21.650   0.1484 -0.8981000E-01 0.2261000 
1 1 1    1    1   38 f   20.370   0.1083   20.100   0.1620   20.640   0.1437 -0.5351000 0.2166000 
1 1 1    1    1   39 o   16.080   0.0935   16.050   0.1410   16.120   0.1229 -0.7446000E-01 0.1871000 
1 1 1    1    1   40 o   20.360   0.1092   20.360   0.1648   20.360   0.1432 0.5598000E-02 0.2183000 
1 1 1    1    1   41 o   16.180   0.1080   16.210   0.1763   16.150   0.1250 0.6082000E-01 0.2161000 
1 1 1    1    1   42 o   20.890   0.1269   20.770   0.2064   21.000   0.1475 -0.2215000 0.2537000 
1 1 1    1    1   43 o   18.650   0.1046   18.540   0.1568   18.770   0.1386 -0.2304000 0.2093000 
1 1 1    1    1   44 o   20.510   0.1352   20.420   0.1702   20.590   0.2100 -0.1632000 0.2703000 
1 1 1    1    1   45 o   11.160   0.0878   11.320   0.1165   11.000   0.1314 0.3189000 0.1756000 
1 1 1    1    1   46 o   2.0090   0.2269   1.8130   0.3468   2.2050   0.2928 -0.3924000 0.4538000 
1 1 1    1    1   47 o   12.270   0.0904   12.110   0.1365   12.420   0.1186 -0.3178000 0.1808000 
1 1 1    1    1   48 o   17.160   0.1163   17.200   0.1894   17.120   0.1350 0.7749000E-01 0.2325000 
1 1 1    1    1   49 o   16.600   0.1085   16.640   0.1535   16.550   0.1534 0.8577000E-01 0.2170000 
1 1 1    1    1   50 o   10.320   0.0930   10.260   0.1227   10.380   0.1399 -0.1228000 0.1861000 
1 1 1    1    1   51 o   23.250   0.1253   23.090   0.1628   23.410   0.1904 -0.3156000 0.2505000 
1 1 1    1    1   52 o   10.270   0.0888   10.280   0.1242   10.260   0.1269 0.2126000E-01 0.1776000 
1 1 1    1    1   53 o   14.860   0.1438   14.940   0.1338   14.770   0.2546 0.1740000 0.2876000 
1 1 1    1    1   54 o   1.5490   0.3757   1.9870   0.5512   1.1110   0.5107 0.8757000 0.7514000 
1 1 1    1    1   55 o   5.0640   0.1626   5.0750   0.2694   5.0530   0.1822 0.2225000E-01 0.3252000 
1 1 1    1    1   56 o   14.690   0.1175   14.570   0.1920   14.810   0.1353 -0.2420000 0.2349000 
1 1 1    1    1   57 o   34.770   0.2522   34.510   0.4496   35.030   0.2286 -0.5178000 0.5043000 
1 1 1    1    1   58 o   16.770   0.1226   16.590   0.1987   16.950   0.1435 -0.3628000 0.2451000 
1 1 1    1    1   59 o   9.2990   0.1302   9.2600   0.1643   9.3380   0.2021 -0.7802000E-01 0.2605000 
1 1 1    1    1   60 o   20.490   0.1372   20.300   0.1571   20.680   0.2249 -0.3880000 0.2743000 
1 1 1    1    1   61 o   25.020   0.1261   25.010   0.1782   25.040   0.1784 -0.2240000E-01 0.2521000 
1 1 1    1    1   62 o   13.680   0.0985   13.630   0.1393   13.720   0.1394 -0.9329000E-01 0.1971000 
1 1 1    1    1   63 o   31.690   0.1504   31.670   0.2126   31.720   0.2128 -0.4658000E-01 0.3008000 
1 1 1    1    1   64 o   22.930   0.1203   22.900   0.1705   22.960   0.1697 -0.5614000E-01 0.2406000 
1 1 1    1    1   65 o   12.580   0.1010   12.530   0.1440   12.630   0.1417 -0.1010000 0.2020000 
1 1 1    1    1   66 o   31.110   0.1487   31.230   0.2109   31.000   0.2097 0.2280000 0.2974000 
1 1 1    1    1   67 o   15.360   0.1038   15.400   0.1467   15.320   0.1468 0.8630000E-01 0.2076000 
1 1 1    1    1   68 o   28.590   0.1405   28.610   0.1991   28.580   0.1984 0.2862000E-01 0.2811000 
1 1 1    1    1   69 o   38.460   0.1775   38.300   0.2497   38.630   0.2523 -0.3374000 0.3550000 
1 1 1    1    1   70 o   31.270   0.1625   31.210   0.2125   31.320   0.2458 -0.1074000 0.3250000 
1 1 1    1    1   71 o   11.450   0.1083   11.510   0.1533   11.400   0.1531 0.1108000 0.2167000 
1 1 1    1    1   72 o   4.4660   0.1937   4.6310   0.2688   4.3020   0.2791 0.3289000 0.3875000 
1 1 1    1    1   73 o   9.0260   0.1214   9.0380   0.1694   9.0140   0.1739 0.2372000E-01 0.2428000 
1 1 1    1    1   74 o   21.310   0.1298   21.210   0.1948   21.410   0.1717 -0.2044000 0.2597000 
1 1 1    1    1   75 o   9.2250   0.1329   9.3250   0.1985   9.1260   0.1768 0.1988000 0.2658000 
1 1 1    1    1   76 o   15.410   0.1288   15.500   0.1828   15.320   0.1815 0.1825000 0.2576000 
1 1 1    1    1   77 o   10.060   0.1335   10.200   0.1768   9.9240   0.2001 0.2719000 0.2670000 
1 1 1    1    1   78 f   13.680   0.1159   13.630   0.1639   13.730   0.1640 -0.1033000 0.2319000 
1 1 1    1    1   79 o   19.220   0.1475   19.430   0.1713   19.000   0.2402 0.4210000 0.2951000 
1 1 1    1    1   80 o   9.0780   0.1841   8.8020   0.2452   9.3550   0.2748 -0.5533000 0.3683000 
1 1 1    1    1   81 o   22.410   0.1600   22.490   0.2606   22.320   0.1856 0.1724000 0.3199000 
1 1 1    1    1   82 o   21.300   0.1390   21.400   0.2114   21.200   0.1806 0.2043000 0.2781000 
1 1 1    1    1   83 o   6.5090   0.1961   6.5550   0.2765   6.4620   0.2781 0.9313000E-01 0.3922000 
1 1 1    1    1   84 o   14.110   0.1404   14.110   0.2110   14.110   0.1854 0.2315000E-02 0.2809000 
1 1 1    1    1   85 o   14.530   0.1523   14.660   0.2132   14.400   0.2177 0.2638000 0.3047000 
1 1 1    1    1   86 o   12.640   0.1511   12.680   0.1926   12.590   0.2328 0.8937000E-01 0.3022000 
1 1 1    1    1   87 o   14.870   0.1338   14.830   0.1854   14.900   0.1929 -0.7351000E-01 0.2675000 
1 1 1    1    1   88 o   14.330   0.1354   14.310   0.1899   14.340   0.1932 -0.2318000E-01 0.2709000 
1 1 1    1    1   89 o   8.3440   0.1803   8.3920   0.2532   8.2960   0.2567 0.9678000E-01 0.3606000 
1 1 1    1    1   90 o   14.190   0.1379   14.230   0.1955   14.160   0.1945 0.6930000E-01 0.2757000 
1 1 1    1    1   91 o   5.9100   0.2379   5.7810   0.3414   6.0390   0.3313 -0.2577000 0.4758000 
1 1 1    1    1   92 o   6.3760   0.2304   5.8820   0.3466   6.8710   0.3035 -0.9882000 0.4607000 
1 1 1    1    1   93 o   8.4320   0.1803   8.2620   0.2558   8.6020   0.2542 -0.3401000 0.3606000 
1 1 1    1    1   94 o   5.4680   0.2548   5.6770   0.3471   5.2580   0.3730 0.4192000 0.5095000 
1 1 1    1    1   95 o   4.1280   0.3729   3.1940   0.6300   5.0620   0.3990 -1.869000 0.7457000 
1 1 1    1    1   96 o   6.1070   0.2354   6.0930   0.3292   6.1210   0.3366 -0.2794000E-01 0.4708000 
1 1 1    1    1   97 o   5.3430   0.2673   5.4390   0.3729   5.2460   0.3830 0.1936000 0.5346000 
1 1 1    1    1   98 o   4.7440   0.2993   4.8210   0.4181   4.6660   0.4285 0.1550000 0.5987000 
1 1 1    1    1   99 o   2.3090   0.5240   2.2410   0.7474   2.3780   0.7346 -0.1372000 1.048000 
1 1 1    1    1  100 o   6.2880   0.2484   5.8580   0.3877   6.7180   0.3106 -0.8596000 0.4968000 
1 1 1    1    1  101 o   7.4560   0.2295   7.3690   0.3294   7.5430   0.3198 -0.1736000 0.4591000 
1 1 1    1    1  102 o   9.0160   0.1925   9.3750   0.2517   8.6560   0.2914 0.7193000 0.3850000 
1 1 1    1    1  103 o   9.8580   0.1737   9.9830   0.2470   9.7340   0.2444 0.2496000 0.3475000 
1 1 1    1    1  104 o   10.120   0.2139   10.060   0.2432   10.180   0.3520 -0.1216000 0.4278000 
1 1 1    1    1  105 o   2.4430   0.5884   1.8480   0.7688   3.0390   0.8910 -1.192000 1.177000 
1 1 1    1    1  106 o   3.0920   0.5772   3.0970   0.8972   3.0870   0.7263 0.1010000E-01 1.154000 
1 1 1    1    1  107 o   9.0410   0.2208   9.2880   0.3567   8.7930   0.2602 0.4954000 0.4415000 
1 1 1    1    1  108 o   2.7050   0.4917   2.6330   0.7171   2.7780   0.6730 -0.1443000 0.9835000 
1 1 1    1    1  109 o   6.5280   0.2593   6.6410   0.3980   6.4140   0.3324 0.2262000 0.5186000 
1 1 1    1    1  110 o   8.5640   0.2248   8.8890   0.3097   8.2390   0.3260 0.6500000 0.4497000 
1 1 1    1    1  111 o   4.9220   0.3256   4.5160   0.4624   5.3280   0.4584 -0.8127000 0.6511000 
1 1 1    1    1  112 o   3.6640   0.3972   3.9370   0.5040   3.3910   0.6139 0.5464000 0.7943000 
1 1 1    1    1  113 o   5.7330   0.2656   5.5820   0.3906   5.8840   0.3599 -0.3017000 0.5312000 
1 1 1    1    1  114 o   1.9680   0.5216   1.9040   0.7321   2.0320   0.7432 -0.1280000 1.043000 
1 1 1    1    1  115 o   4.5150   0.3343   5.0100   0.4214   4.0200   0.5190 0.9904000 0.6686000 
1 1 1    1    1  117 o   2.0100   0.5074   1.6070   0.6881   2.4130   0.7459 -0.8053000 1.015000 
1 1 1    1    3    0 o   17.710   0.1779   17.710   0.1779   17.710   0.1779 0.000000 0.000000 
1 1 1    1    3    1 o   62.070   0.3799   62.320   0.5394   61.820   0.5350 0.5005000 0.7597000 
1 1 1    1    3    2 o   74.750   0.3723   74.850   0.5271   74.650   0.5258 0.1954000 0.7445000 
1 1 1    1    3    3 f   50.510   0.2545   50.630   0.3607   50.380   0.3590 0.2502000 0.5089000 
1 1 1    1    3    4 o   27.180   0.1773   27.020   0.2491   27.340   0.2523 -0.3142000 0.3545000 
1 1 1    1    3    5 o   19.060   0.1621   19.170   0.1907   18.940   0.2622 0.2253000 0.3243000 
1 1 1    1    3    6 o   45.760   0.2840   45.810   0.4021   45.700   0.4012 0.1068000 0.5680000 
1 1 1    1    3    7 f   30.740   0.1972   30.740   0.2789   30.740   0.2788 0.5310000E-02 0.3943000 
1 1 1    1    3    8 o   41.890   0.2612   41.640   0.3674   42.130   0.3715 -0.4914000 0.5225000 
1 1 1    1    3    9 o   22.030   0.1494   21.760   0.2097   22.290   0.2128 -0.5242000 0.2988000 
1 1 1    1    3   10 o   20.840   0.1433   20.720   0.2017   20.950   0.2037 -0.2278000 0.2867000 
1 1 1    1    3   11 o   25.910   0.1702   25.980   0.2414   25.840   0.2401 0.1389000 0.3405000 
1 1 1    1    3   12 o   42.600   0.2655   42.550   0.3752   42.650   0.3757 -0.1028000 0.5310000 
1 1 1    1    3   13 o   25.490   0.1681   25.540   0.2383   25.430   0.2373 0.1075000 0.3363000 
1 1 1    1    3   14 o   33.170   0.2110   33.190   0.2988   33.140   0.2981 0.5129000E-01 0.4221000 
1 1 1    1    3   15 o   34.950   0.2214   35.110   0.3144   34.790   0.3119 0.3186000 0.4429000 
1 1 1    1    3   16 o   14.500   0.1152   14.530   0.1631   14.470   0.1628 0.5906000E-01 0.2305000 
1 1 1    1    3   17 o   25.460   0.1943   25.330   0.3359   25.590   0.1956 -0.2621000 0.3887000 
1 1 1    1    3   18 o   7.2740   0.0923   7.1600   0.1390   7.3880   0.1215 -0.2274000 0.1846000 
1 1 1    1    3   19 o   7.7450   0.0918   8.0080   0.1166   7.4830   0.1419 0.5245000 0.1837000 
1 1 1    1    3   20 o   27.740   0.2015   27.780   0.1814   27.690   0.3598 0.9379000E-01 0.4029000 
1 1 1    1    3   21 o   12.150   0.0912   12.160   0.1068   12.140   0.1478 0.1771000E-01 0.1823000 
1 1 1    1    3   22 o   13.080   0.1011   12.930   0.1269   13.220   0.1574 -0.2914000 0.2022000 
1 1 1    1    3   23 o   34.100   0.1661   34.030   0.2165   34.180   0.2519 -0.1555000 0.3322000 
1 1 1    1    3   24 o   17.300   0.1182   17.290   0.1495   17.300   0.1832 -0.1115000E-01 0.2365000 
1 1 1    1    3   25 o   28.520   0.1604   28.610   0.2618   28.430   0.1856 0.1778000 0.3209000 
1 1 1    1    3   26 o   17.710   0.1610   17.760   0.2629   17.660   0.1860 0.9632000E-01 0.3220000 
1 1 1    1    3   27 o   8.3950   0.0945   8.1860   0.1571   8.6040   0.1051 -0.4187000 0.1890000 
1 1 1    1    3   28 o   12.910   0.1024   12.860   0.1281   12.970   0.1597 -0.1048000 0.2048000 
1 1 1    1    3   29 o   25.550   0.1204   25.680   0.1710   25.420   0.1696 0.2670000 0.2408000 
1 1 1    1    3   30 o   10.290   0.0761   10.340   0.1079   10.240   0.1074 0.1031000 0.1522000 
1 1 1    1    3   31 o   44.120   0.2250   44.350   0.3194   43.900   0.3171 0.4489000 0.4501000 
1 1 1    1    3   32 o   15.020   0.0926   14.860   0.1198   15.180   0.1414 -0.3186000 0.1853000 
1 1 1    1    3   33 o   40.890   0.1964   40.880   0.2570   40.910   0.2971 -0.2406000E-01 0.3928000 
1 1 1    1    3   34 o   10.360   0.0767   10.320   0.1078   10.400   0.1092 -0.8094000E-01 0.1535000 
1 1 1    1    3   35 o   53.460   0.2339   53.370   0.3303   53.540   0.3312 -0.1708000 0.4677000 
1 1 1    1    3   36 o   18.100   0.0955   18.140   0.1351   18.060   0.1349 0.8235000E-01 0.1910000 
1 1 1    1    3   37 o   36.510   0.1780   36.580   0.2699   36.440   0.2321 0.1386000 0.3560000 
1 1 1    1    3   38 o   11.320   0.0876   11.290   0.1342   11.350   0.1125 -0.5783000E-01 0.1751000 
1 1 1    1    3   39 o   26.400   0.1250   26.580   0.1778   26.230   0.1758 0.3465000 0.2500000 
1 1 1    1    3   40 o   13.770   0.0917   13.830   0.1203   13.710   0.1384 0.1224000 0.1834000 
1 1 1    1    3   41 o   22.990   0.1227   23.240   0.1619   22.730   0.1845 0.5102000 0.2455000 
1 1 1    1    3   42 f   2.0270   0.2120   1.9170   0.3083   2.1370   0.2909 -0.2197000 0.4239000 
1 1 1    1    3   43 o   17.170   0.0951   17.180   0.1340   17.150   0.1351 0.2937000E-01 0.1902000 
1 1 1    1    3   44 o   8.3780   0.0856   8.4140   0.1191   8.3430   0.1230 0.7108000E-01 0.1712000 
1 1 1    1    3   45 o   13.340   0.0879   13.370   0.1236   13.300   0.1249 0.7041000E-01 0.1758000 
1 1 1    1    3   46 o   7.4400   0.0976   7.3080   0.1471   7.5710   0.1284 -0.2630000 0.1953000 
1 1 1    1    3   47 f   13.440   0.0964   13.410   0.1434   13.470   0.1288 -0.6024000E-01 0.1928000 
1 1 1    1    3   48 f   31.220   0.1573   31.180   0.2062   31.250   0.2376 -0.7032000E-01 0.3146000 
1 1 1    1    3   49 o   18.960   0.1129   18.950   0.1460   18.980   0.1723 -0.3039000E-01 0.2258000 
1 1 1    1    3   50 o   10.180   0.1438   10.200   0.1462   10.160   0.2477 0.4413000E-01 0.2876000 
1 1 1    1    3   51 o   17.880   0.1650   17.840   0.1661   17.910   0.2851 -0.7111000E-01 0.3300000 
1 1 1    1    3   52 o   14.380   0.1090   14.330   0.1542   14.440   0.1542 -0.1081000 0.2181000 
1 1 1    1    3   53 o   24.730   0.1335   24.510   0.2004   24.940   0.1764 -0.4301000 0.2670000 
1 1 1    1    3   54 o   7.7150   0.1740   8.0390   0.3148   7.3910   0.1480 0.6478000 0.3479000 
1 1 1    1    3   55 o   14.620   0.1617   14.770   0.2925   14.460   0.1379 0.3045000 0.3234000 
1 1 1    1    3   56 o   10.170   0.1237   10.100   0.2046   10.240   0.1390 -0.1440000 0.2474000 
1 1 1    1    3   57 o   12.620   0.0973   12.650   0.1389   12.580   0.1363 0.7369000E-01 0.1946000 
1 1 1    1    3   58 o   29.980   0.1443   29.980   0.2040   29.980   0.2041 0.3489000E-02 0.2886000 
1 1 1    1    3   59 o   10.510   0.1088   10.320   0.1412   10.690   0.1655 -0.3763000 0.2176000 
1 1 1    1    3   60 o   37.080   0.1976   37.000   0.2780   37.170   0.2809 -0.1645000 0.3953000 
1 1 1    1    3   61 f   8.2100   0.1180   8.2360   0.1730   8.1850   0.1604 0.5093000E-01 0.2360000 
1 1 1    1    3   62 o   17.120   0.1067   16.950   0.1497   17.290   0.1521 -0.3411000 0.2134000 
1 1 1    1    3   63 o   36.380   0.1828   36.090   0.2376   36.670   0.2779 -0.5776000 0.3656000 
1 1 1    1    3   64 o   15.480   0.1044   15.510   0.1486   15.450   0.1467 0.6207000E-01 0.2088000 
1 1 1    1    3   65 o   9.6760   0.1085   9.6700   0.1540   9.6810   0.1529 -0.1085000E-01 0.2170000 
1 1 1    1    3   66 o   29.470   0.1558   29.410   0.2033   29.520   0.2362 -0.1102000 0.3117000 
1 1 1    1    3   67 o   26.960   0.1360   26.920   0.1918   26.990   0.1928 -0.7213000E-01 0.2720000 
1 1 1    1    3   68 o   7.1190   0.1344   7.2770   0.1886   6.9610   0.1915 0.3167000 0.2688000 
1 1 1    1    3   69 o   15.290   0.1084   15.240   0.1525   15.340   0.1540 -0.1049000 0.2167000 
1 1 1    1    3   70 o   13.760   0.1085   13.740   0.1525   13.790   0.1545 -0.5711000E-01 0.2171000 
1 1 1    1    3   71 o   14.680   0.1094   14.810   0.1544   14.560   0.1549 0.2509000 0.2187000 
1 1 1    1    3   72 o   10.690   0.1236   10.590   0.1847   10.780   0.1644 -0.1903000 0.2473000 
1 1 1    1    3   73 o   20.470   0.1291   20.430   0.1937   20.510   0.1708 -0.8442000E-01 0.2583000 
1 1 1    1    3   74 o   22.910   0.1358   22.810   0.2039   23.000   0.1793 -0.1928000 0.2715000 
1 1 1    1    3   75 o   10.700   0.1218   10.910   0.1729   10.500   0.1716 0.4008000 0.2435000 
1 1 1    1    3   76 o   9.0080   0.1631   9.2810   0.1906   8.7340   0.2647 0.5467000 0.3262000 
1 1 1    1    3   77 o   13.770   0.1834   13.760   0.1672   13.790   0.3265 -0.3364000E-01 0.3668000 
1 1 1    1    3   78 o   3.2050   0.4042   3.1510   0.4801   3.2590   0.6503 -0.1081000 0.8083000 
1 1 1    1    3   79 o   22.110   0.1298   22.180   0.1834   22.030   0.1837 0.1442000 0.2596000 
1 1 1    1    3   80 o   21.240   0.1405   21.060   0.2121   21.420   0.1844 -0.3669000 0.2811000 
1 1 1    1    3   81 o   10.550   0.2542   10.410   0.4672   10.690   0.2004 -0.2770000 0.5084000 
1 1 1    1    3   82 o   13.340   0.2295   13.180   0.4204   13.500   0.1845 -0.3175000 0.4591000 
1 1 1    1    3   83 o   11.600   0.1546   11.680   0.2362   11.520   0.1994 0.1630000 0.3091000 
1 1 1    1    3   84 o   7.8460   0.1790   8.0220   0.2468   7.6700   0.2592 0.3521000 0.3579000 
1 1 1    1    3   85 o   19.720   0.1326   19.680   0.1871   19.760   0.1880 -0.8099000E-01 0.2652000 
1 1 1    1    3   86 o   13.300   0.1503   13.250   0.1959   13.340   0.2279 -0.8628000E-01 0.3005000 
1 1 1    1    3   87 o   12.640   0.1568   12.520   0.2024   12.760   0.2396 -0.2386000 0.3137000 
1 1 1    1    3   88 o   13.380   0.1423   13.420   0.2010   13.340   0.2016 0.8047000E-01 0.2847000 
1 1 1    1    3   89 o   11.040   0.1572   11.140   0.2209   10.940   0.2236 0.2020000 0.3143000 
1 1 1    1    3   90 o   8.6050   0.1820   8.7370   0.2564   8.4730   0.2583 0.2639000 0.3640000 
1 1 1    1    3   91 o   8.9530   0.1855   8.8940   0.2712   9.0110   0.2531 -0.1163000 0.3710000 
1 1 1    1    3   92 o   4.8680   0.3095   4.8680   0.4495   4.8680   0.4256 -0.2813000E-03 0.6190000 
1 1 1    1    3   93 o   3.6450   0.4097   4.0910   0.4954   3.1990   0.6526 0.8916000 0.8193000 
1 1 1    1    3   94 o   5.0940   0.2887   5.3360   0.3862   4.8510   0.4294 0.4849000 0.5775000 
1 1 1    1    3   95 o   7.0120   0.2220   6.7280   0.3226   7.2950   0.3052 -0.5676000 0.4441000 
1 1 1    1    3   96 o   12.000   0.1554   11.980   0.2195   12.030   0.2201 -0.4958000E-01 0.3109000 
1 1 1    1    3   97 o   4.6120   0.3187   4.9940   0.4219   4.2290   0.4777 0.7643000 0.6373000 
1 1 1    1    3   98 o   2.5870   0.5118   2.1000   0.7859   3.0750   0.6557 -0.9754000 1.024000 
1 1 1    1    3   99 o   8.3540   0.2061   8.8360   0.2934   7.8720   0.2896 0.9645000 0.4123000 
1 1 1    1    3  100 o   4.3280   0.3463   4.2980   0.5087   4.3590   0.4701 -0.6151000E-01 0.6926000 
1 1 1    1    3  101 f   2.4300   0.5462   2.5330   0.7507   2.3260   0.7936 0.2073000 1.092000 
1 1 1    1    3  102 o   7.9260   0.2926   7.7410   0.3005   8.1110   0.5022 -0.3704000 0.5852000 
1 1 1    1    3  103 o   7.6680   0.3080   7.4100   0.3137   7.9260   0.5301 -0.5158000 0.6160000 
1 1 1    1    3  104 o   8.9900   0.2145   9.1340   0.2660   8.8460   0.3366 0.2872000 0.4290000 
1 1 1    1    3  105 f   6.1730   0.2467   6.3160   0.3374   6.0290   0.3600 0.2875000 0.4933000 
1 1 1    1    3  106 o   8.0960   0.2366   7.6490   0.3835   8.5430   0.2771 -0.8942000 0.4732000 
1 1 1    1    3  107 o   5.8450   0.4799   5.8980   0.8862   5.7930   0.3688 0.1050000 0.9599000 
1 1 1    1    3  108 f   4.1670   0.4470   4.9450   0.6480   3.3880   0.6158 1.557000 0.8939000 
1 1 1    1    3  109 o   1.8430   0.4933   1.3590   0.6390   2.3280   0.7518 -0.9687000 0.9867000 
1 1 1    1    3  110 o   8.5830   0.1971   8.4540   0.2809   8.7130   0.2766 -0.2592000 0.3942000 
1 1 1    1    3  111 o   8.1970   0.2291   8.3410   0.2853   8.0540   0.3585 0.2871000 0.4582000 
1 1 1    1    3  112 o   7.2870   0.2480   6.9500   0.3321   7.6240   0.3684 -0.6749000 0.4959000 
1 1 1    1    3  113 o   2.8750   0.5066   2.8210   0.7319   2.9290   0.7005 -0.1079000 1.013000 
1 1 1    1    3  114 o   3.6750   0.4284   4.1170   0.5152   3.2340   0.6845 0.8831000 0.8567000 
1 1 1    1    3  115 o   4.0240   0.4039   4.8290   0.4481   3.2190   0.6722 1.611000 0.8078000 
1 1 1    1    3  116 o   2.0260   0.5158   2.4070   0.7527   1.6450   0.7055 0.7622000 1.032000 
1 1 1    1    3  117 o   2.5500   0.5270   2.8110   0.7177   2.2890   0.7718 0.5223000 1.054000 
1 1 1    1    5    0 o   38.910   0.3523   38.910   0.3523   38.910   0.3523 0.000000 0.000000 
1 1 1    1    5    1 o   33.480   0.1998   33.590   0.2540   33.360   0.3085 0.2317000 0.3996000 
1 1 1    1    5    2 o   7.6830   0.1183   7.7720   0.1856   7.5940   0.1469 0.1780000 0.2367000 
1 1 1    1    5    3 o   8.2140   0.1024   8.0180   0.1483   8.4100   0.1412 -0.3912000 0.2048000 
1 1 1    1    5    4 o   25.940   0.1640   26.010   0.2076   25.870   0.2540 0.1333000 0.3280000 
1 1 1    1    5    5 o   6.4480   0.1260   6.2470   0.1625   6.6480   0.1926 -0.4014000 0.2520000 
1 1 1    1    5    6 o   49.260   0.3782   49.210   0.4371   49.310   0.6174 -0.9863000E-01 0.7565000 
1 1 1    1    5    7 o   16.440   0.1931   16.260   0.2772   16.620   0.2688 -0.3621000 0.3861000 
1 1 1    1    5    8 o   27.590   0.2662   27.750   0.3822   27.430   0.3705 0.3242000 0.5323000 
1 1 1    1    5    9 o   52.080   0.4605   52.090   0.6533   52.070   0.6493 0.1915000E-01 0.9211000 
1 1 1    1    5   10 o   28.910   0.2759   29.210   0.3968   28.610   0.3835 0.6034000 0.5519000 
1 1 1    1    5   11 o   13.880   0.1559   13.700   0.1835   14.070   0.2521 -0.3767000 0.3118000 
1 1 1    1    5   12 o   27.610   0.1890   27.560   0.2671   27.650   0.2676 -0.9237000E-01 0.3781000 
1 1 1    1    5   13 o   16.820   0.1392   17.110   0.1983   16.530   0.1953 0.5856000 0.2783000 
1 1 1    1    5   14 o   13.250   0.1296   13.140   0.1831   13.360   0.1835 -0.2224000 0.2592000 
1 1 1    1    5   15 o   25.160   0.2177   25.360   0.2509   24.970   0.3559 0.3868000 0.4355000 
1 1 1    1    5   16 o   25.170   0.2513   24.900   0.3485   25.440   0.3622 -0.5362000 0.5026000 
1 1 1    1    5   17 o   22.080   0.2295   22.340   0.3228   21.810   0.3263 0.5345000 0.4590000 
1 1 1    1    5   18 o   25.700   0.2189   25.460   0.3551   25.940   0.2559 -0.4812000 0.4377000 
1 1 1    1    5   19 o   25.280   0.2170   25.310   0.3542   25.250   0.2509 0.5943000E-01 0.4340000 
1 1 1    1    5   20 o   10.070   0.1265   10.140   0.1784   9.9940   0.1793 0.1452000 0.2529000 
1 1 1    1    5   21 o   13.180   0.1298   13.230   0.1827   13.130   0.1845 0.1021000 0.2597000 
1 1 1    1    5   22 o   43.770   0.2780   44.010   0.3952   43.540   0.3912 0.4693000 0.5561000 
1 1 1    1    5   23 o   11.640   0.1272   11.660   0.1799   11.610   0.1797 0.4331000E-01 0.2543000 
1 1 1    1    5   24 o   35.170   0.2294   35.350   0.3257   34.990   0.3232 0.3579000 0.4589000 
1 1 1    1    5   25 o   17.530   0.1418   17.640   0.2010   17.420   0.1999 0.2189000 0.2835000 
1 1 1    1    5   26 o   19.860   0.1512   19.990   0.2147   19.730   0.2129 0.2590000 0.3023000 
1 1 1    1    5   27 o   31.130   0.1895   31.060   0.2927   31.190   0.2406 -0.1300000 0.3789000 
1 1 1    1    5   28 o   6.8220   0.1144   6.5000   0.1665   7.1440   0.1570 -0.6447000 0.2289000 
1 1 1    1    5   29 o   39.560   0.2074   39.390   0.2918   39.730   0.2947 -0.3394000 0.4147000 
1 1 1    1    5   30 o   22.190   0.1323   22.260   0.1871   22.130   0.1873 0.1268000 0.2647000 
1 1 1    1    5   31 o   2.9220   0.2163   3.4910   0.2524   2.3520   0.3514 1.139000 0.4327000 
1 1 1    1    5   32 o   7.5780   0.1093   7.5080   0.1541   7.6480   0.1550 -0.1404000 0.2186000 
1 1 1    1    5   33 o   5.8430   0.1238   5.7680   0.1741   5.9190   0.1762 -0.1507000 0.2477000 
1 1 1    1    5   34 o   29.660   0.1642   29.460   0.2313   29.860   0.2332 -0.3966000 0.3284000 
1 1 1    1    5   35 o   4.5630   0.1539   4.2500   0.2370   4.8770   0.1964 -0.6272000 0.3078000 
1 1 1    1    5   36 o   47.740   0.2133   47.720   0.3014   47.760   0.3019 -0.3969000E-01 0.4266000 
1 1 1    1    5   37 o   5.8990   0.1206   5.6760   0.1610   6.1220   0.1795 -0.4459000 0.2411000 
1 1 1    1    5   38 o   23.210   0.1284   23.370   0.1692   23.050   0.1933 0.3198000 0.2569000 
1 1 1    1    5   39 o   13.570   0.0945   13.760   0.1332   13.390   0.1340 0.3675000 0.1890000 
1 1 1    1    5   40 o   29.010   0.1402   29.210   0.1990   28.810   0.1976 0.3993000 0.2804000 
1 1 1    1    5   41 o   17.990   0.1126   17.930   0.1690   18.060   0.1489 -0.1293000 0.2253000 
1 1 1    1    5   42 o   7.7580   0.1083   7.7140   0.1619   7.8020   0.1440 -0.8845000E-01 0.2167000 
1 1 1    1    5   43 o   7.8020   0.1085   7.7780   0.1620   7.8270   0.1444 -0.4951000E-01 0.2170000 
1 1 1    1    5   44 o   5.1670   0.1269   5.0030   0.1815   5.3310   0.1774 -0.3278000 0.2538000 
1 1 1    1    5   45 f   8.6060   0.1069   8.7270   0.1418   8.4850   0.1601 0.2427000 0.2138000 
1 1 1    1    5   46 o   12.960   0.1199   12.940   0.1362   12.980   0.1972 -0.3964000E-01 0.2397000 
1 1 1    1    5   47 o   16.230   0.1647   16.290   0.1451   16.170   0.2957 0.1261000 0.3294000 
1 1 1    1    5   48 o   30.790   0.1839   30.760   0.2093   30.820   0.3024 -0.5570000E-01 0.3678000 
1 1 1    1    5   49 o   14.230   0.1141   14.180   0.1589   14.270   0.1639 -0.9484000E-01 0.2283000 
1 1 1    1    5   50 o   21.360   0.1415   21.410   0.2296   21.310   0.1655 0.1000000 0.2830000 
1 1 1    1    5   51 o   13.790   0.1166   13.710   0.1679   13.870   0.1618 -0.1564000 0.2332000 
1 1 1    1    5   52 o   17.780   0.1364   17.730   0.2105   17.830   0.1736 -0.1021000 0.2728000 
1 1 1    1    5   53 o   9.6280   0.1348   9.9020   0.2245   9.3530   0.1492 0.5491000 0.2695000 
1 1 1    1    5   54 o   13.100   0.1386   12.960   0.2195   13.240   0.1694 -0.2800000 0.2773000 
1 1 1    1    5   55 o   17.730   0.1093   17.740   0.1547   17.730   0.1544 0.1204000E-01 0.2186000 
1 1 1    1    5   56 o   14.120   0.1040   14.000   0.1456   14.230   0.1486 -0.2265000 0.2080000 
1 1 1    1    5   57 o   22.100   0.1218   22.100   0.1717   22.090   0.1728 0.3111000E-02 0.2436000 
1 1 1    1    5   58 o   28.580   0.1537   28.450   0.2007   28.720   0.2328 -0.2706000 0.3074000 
1 1 1    1    5   59 o   5.2700   0.1631   5.2680   0.2127   5.2730   0.2472 -0.4866000E-02 0.3261000 
1 1 1    1    5   60 o   27.580   0.1505   27.250   0.1959   27.910   0.2285 -0.6575000 0.3010000 
1 1 1    1    5   61 o   25.160   0.1319   25.160   0.1861   25.170   0.1871 -0.8436000E-02 0.2639000 
1 1 1    1    5   62 o   19.040   0.1155   19.320   0.1640   18.760   0.1628 0.5651000 0.2311000 
1 1 1    1    5   63 o   19.220   0.1239   19.140   0.1852   19.310   0.1645 -0.1728000 0.2477000 
1 1 1    1    5   64 o   34.510   0.1773   34.430   0.2665   34.600   0.2340 -0.1677000 0.3546000 
1 1 1    1    5   65 o   9.7490   0.1187   9.6810   0.1676   9.8160   0.1680 -0.1351000 0.2373000 
1 1 1    1    5   66 o   35.800   0.1843   35.940   0.2412   35.660   0.2788 0.2764000 0.3686000 
1 1 1    1    5   67 o   16.790   0.1245   16.760   0.1601   16.830   0.1908 -0.6540000E-01 0.2491000 
1 1 1    1    5   68 o   14.420   0.1125   14.510   0.1566   14.320   0.1616 0.1924000 0.2250000 
1 1 1    1    5   69 o   22.250   0.1346   22.110   0.2007   22.390   0.1794 -0.2833000 0.2692000 
1 1 1    1    5   70 o   8.2590   0.1443   8.1630   0.2103   8.3560   0.1975 -0.1927000 0.2885000 
1 1 1    1    5   71 o   10.770   0.1282   10.790   0.1903   10.750   0.1718 0.4594000E-01 0.2564000 
1 1 1    1    5   72 o   16.910   0.1188   17.050   0.1661   16.780   0.1698 0.2752000 0.2375000 
1 1 1    1    5   73 o   17.840   0.1274   17.830   0.1692   17.860   0.1906 -0.2514000E-01 0.2549000 
1 1 1    1    5   74 o   9.0560   0.1616   9.0140   0.1925   9.0970   0.2596 -0.8220000E-01 0.3232000 
1 1 1    1    5   75 o   18.900   0.1954   19.080   0.1758   18.720   0.3490 0.3559000 0.3908000 
1 1 1    1    5   76 f   8.8130   0.1636   8.9300   0.2017   8.6960   0.2576 0.2343000 0.3271000 
1 1 1    1    5   77 o   7.3420   0.1701   7.5370   0.2357   7.1480   0.2453 0.3891000 0.3402000 
1 1 1    1    5   78 o   14.350   0.1407   14.560   0.2125   14.150   0.1845 0.4122000 0.2814000 
1 1 1    1    5   79 o   16.060   0.1410   15.930   0.2135   16.200   0.1843 -0.2650000 0.2820000 
1 1 1    1    5   80 o   24.310   0.1514   24.230   0.2281   24.380   0.1990 -0.1535000 0.3027000 
1 1 1    1    5   81 o   9.6900   0.2004   9.6100   0.3363   9.7710   0.2180 -0.1608000 0.4008000 
1 1 1    1    5   82 o   9.9840   0.1748   9.9370   0.2668   10.030   0.2259 -0.9575000E-01 0.3496000 
1 1 1    1    5   83 o   11.690   0.1462   11.450   0.2086   11.930   0.2048 -0.4797000 0.2923000 
1 1 1    1    5   84 o   14.740   0.1395   14.680   0.1967   14.800   0.1979 -0.1275000 0.2791000 
1 1 1    1    5   85 o   4.8030   0.3256   4.0330   0.4939   5.5740   0.4245 -1.541000 0.6512000 
1 1 1    1    5   86 o   16.130   0.1514   16.130   0.1974   16.120   0.2297 0.8852000E-02 0.3028000 
1 1 1    1    5   87 o   2.2540   0.5411   2.1030   0.7363   2.4050   0.7930 -0.3021000 1.082000 
1 1 1    1    5   88 o   12.650   0.1500   12.630   0.2146   12.680   0.2095 -0.4879000E-01 0.2999000 
1 1 1    1    5   89 o   9.2310   0.1792   9.1980   0.2564   9.2630   0.2503 -0.6492000E-01 0.3584000 
1 1 1    1    5   90 o   9.1960   0.1864   9.1080   0.2655   9.2850   0.2615 -0.1773000 0.3727000 
1 1 1    1    5   91 o   19.670   0.1434   19.550   0.2006   19.790   0.2048 -0.2455000 0.2867000 
1 1 1    1    5   92 o   8.5810   0.1962   8.5520   0.2786   8.6100   0.2762 -0.5753000E-01 0.3923000 
1 1 1    1    5   93 o   8.6360   0.1959   8.9610   0.2746   8.3120   0.2796 0.6488000 0.3919000 
1 1 1    1    5   94 o   8.6770   0.1927   8.1700   0.2823   9.1840   0.2624 -1.014000 0.3854000 
1 1 1    1    5   95 o   2.0750   0.5400   2.1220   0.7758   2.0280   0.7513 0.9358000E-01 1.080000 
1 1 1    1    5   96 o   5.9460   0.2723   5.5550   0.4190   6.3370   0.3480 -0.7821000 0.5446000 
1 1 1    1    5   97 o   3.7710   0.4174   3.3080   0.6598   4.2350   0.5115 -0.9269000 0.8348000 
1 1 1    1    5   98 o   7.9370   0.2195   8.2140   0.2993   7.6610   0.3211 0.5528000 0.4389000 
1 1 1    1    5   99 o   5.5270   0.3104   5.4360   0.4129   5.6180   0.4635 -0.1822000 0.6207000 
1 1 1    1    5  100 o   2.5670   0.5889   2.6710   0.7538   2.4620   0.9050 0.2088000 1.178000 
1 1 1    1    5  101 o   10.330   0.2852   10.460   0.2540   10.200   0.5107 0.2688000 0.5704000 
1 1 1    1    5  102 o   6.7510   0.2705   7.1450   0.3274   6.3570   0.4307 0.7883000 0.5410000 
1 1 1    1    5  103 o   9.0650   0.1954   8.7570   0.2870   9.3730   0.2654 -0.6161000 0.3909000 
1 1 1    1    5  104 o   5.7760   0.2953   5.8020   0.4464   5.7490   0.3866 0.5259000E-01 0.5905000 
1 1 1    1    5  105 o   3.9170   0.4441   3.8640   0.6840   3.9710   0.5666 -0.1075000 0.8882000 
1 1 1    1    5  106 o   11.270   0.1925   11.120   0.2966   11.420   0.2455 -0.3059000 0.3850000 
1 1 1    1    5  107 o   5.2600   0.3879   5.3690   0.6421   5.1510   0.4354 0.2185000 0.7758000 
1 1 1    1    5  108 o   3.9000   0.4428   3.4610   0.7283   4.3390   0.5041 -0.8786000 0.8857000 
1 1 1    1    5  109 o   6.0260   0.2667   6.3560   0.3531   5.6960   0.4000 0.6601000 0.5335000 
1 1 1    1    5  110 o   3.3320   0.4647   2.7940   0.7372   3.8700   0.5661 -1.076000 0.9295000 
1 1 1    1    5  111 o   2.8230   0.5490   2.7690   0.7452   2.8770   0.8065 -0.1077000 1.098000 
1 1 1    1    5  112 o   2.4540   0.5638   2.5320   0.7581   2.3770   0.8346 0.1550000 1.128000 
1 1 1    1    5  114 o   2.1410   0.5339   2.3450   0.7609   1.9370   0.7493 0.4079000 1.068000 
1 1 1    1    5  115 o   5.2690   0.3057   4.9560   0.4351   5.5810   0.4295 -0.6243000 0.6114000 
1 1 1    1    5  116 o   2.7550   0.5499   2.6760   0.7703   2.8330   0.7850 -0.1567000 1.100000 
1 1 1    1    7    0 o   19.680   0.2337   19.680   0.2337   19.680   0.2337 0.000000 0.000000 
1 1 1    1    7    1 o   22.920   0.1765   22.870   0.2491   22.960   0.2501 -0.9266000E-01 0.3530000 
1 1 1    1    7    2 o   39.360   0.2593   39.190   0.3651   39.530   0.3683 -0.3380000 0.5186000 
1 1 1    1    7    3 o   33.940   0.2305   33.540   0.3223   34.350   0.3297 -0.8121000 0.4610000 
1 1 1    1    7    4 o   27.890   0.1993   27.920   0.2819   27.870   0.2817 0.4520000E-01 0.3985000 
1 1 1    1    7    5 o   21.400   0.1701   21.450   0.2418   21.360   0.2394 0.9485000E-01 0.3402000 
1 1 1    1    7    6 o   43.590   0.2825   43.570   0.3994   43.620   0.3996 -0.5581000E-01 0.5649000 
1 1 1    1    7    7 f   17.840   0.1582   17.850   0.2244   17.820   0.2229 0.2559000E-01 0.3163000 
1 1 1    1    7    8 o   24.810   0.1849   24.990   0.2632   24.630   0.2598 0.3610000 0.3698000 
1 1 1    1    7    9 o   29.020   0.2049   28.910   0.2891   29.140   0.2905 -0.2228000 0.4099000 
1 1 1    1    7   10 o   2.0730   0.4206   2.0880   0.6021   2.0580   0.5874 0.2927000E-01 0.8412000 
1 1 1    1    7   11 o   10.140   0.1527   10.270   0.2119   10.010   0.2199 0.2619000 0.3053000 
1 1 1    1    7   12 o   33.330   0.2269   33.060   0.3194   33.590   0.3224 -0.5303000 0.4538000 
1 1 1    1    7   13 o   21.890   0.1729   21.890   0.2436   21.900   0.2453 -0.5167000E-02 0.3457000 
1 1 1    1    7   14 o   23.130   0.1773   23.130   0.2513   23.140   0.2503 -0.9487000E-02 0.3547000 
1 1 1    1    7   15 o   17.120   0.1555   17.000   0.2186   17.250   0.2213 -0.2495000 0.3111000 
1 1 1    1    7   16 o   23.800   0.1800   23.630   0.2536   23.960   0.2555 -0.3234000 0.3600000 
1 1 1    1    7   17 o   51.730   0.3283   51.730   0.4643   51.730   0.4644 0.4555000E-02 0.6567000 
1 1 1    1    7   18 o   33.670   0.2283   33.610   0.3223   33.730   0.3234 -0.1195000 0.4566000 
1 1 1    1    7   19 o   19.140   0.1616   19.240   0.2291   19.030   0.2280 0.2035000 0.3233000 
1 1 1    1    7   20 o   33.090   0.2252   33.220   0.3194   32.960   0.3174 0.2634000 0.4503000 
1 1 1    1    7   21 o   16.580   0.1533   16.460   0.2159   16.690   0.2178 -0.2307000 0.3067000 
1 1 1    1    7   22 f   30.300   0.2112   30.390   0.2995   30.210   0.2980 0.1752000 0.4224000 
1 1 1    1    7   23 o   39.540   0.2601   39.460   0.3676   39.610   0.3681 -0.1475000 0.5202000 
1 1 1    1    7   24 o   31.200   0.2159   31.300   0.3062   31.090   0.3044 0.2072000 0.4318000 
1 1 1    1    7   25 o   14.880   0.1521   15.190   0.2188   14.570   0.2115 0.6140000 0.3043000 
1 1 1    1    7   26 o   12.970   0.1491   12.750   0.2119   13.190   0.2099 -0.4449000 0.2982000 
1 1 1    1    7   27 o   11.110   0.1508   10.970   0.2132   11.250   0.2135 -0.2789000 0.3017000 
1 1 1    1    7   28 o   16.280   0.1542   16.370   0.2211   16.200   0.2150 0.1683000 0.3084000 
1 1 1    1    7   29 o   20.880   0.1697   20.900   0.2409   20.860   0.2392 0.4431000E-01 0.3395000 
1 1 1    1    7   30 o   22.620   0.1759   22.810   0.2508   22.430   0.2467 0.3743000 0.3519000 
1 1 1    1    7   31 o   24.110   0.1824   24.040   0.2574   24.180   0.2586 -0.1420000 0.3648000 
1 1 1    1    7   32 o   16.970   0.1568   17.090   0.2216   16.850   0.2219 0.2392000 0.3135000 
1 1 1    1    7   33 o   31.060   0.2164   31.160   0.3061   30.970   0.3058 0.1920000 0.4327000 
1 1 1    1    7   34 o   14.240   0.1521   14.190   0.2157   14.300   0.2146 -0.1142000 0.3042000 
1 1 1    1    7   35 o   12.900   0.1815   13.230   0.2943   12.570   0.2127 0.6594000 0.3631000 
1 1 1    1    7   36 o   6.7310   0.2030   6.4620   0.3533   7.0000   0.2001 -0.5382000 0.4060000 
1 1 1    1    7   37 o   2.1250   0.3776   1.9940   0.5726   2.2560   0.4922 -0.2622000 0.7551000 
1 1 1    1    7   38 o   21.530   0.1567   21.440   0.2000   21.630   0.2412 -0.1886000 0.3134000 
1 1 1    1    7   39 o   10.690   0.1553   10.330   0.2312   11.050   0.2073 -0.7141000 0.3105000 
1 1 1    1    7   40 o   26.750   0.1777   26.620   0.2252   26.870   0.2750 -0.2496000 0.3554000 
1 1 1    1    7   41 o   18.030   0.1498   18.000   0.1855   18.060   0.2352 -0.6263000E-01 0.2995000 
1 1 1    1    7   42 o   15.530   0.1959   15.590   0.1783   15.470   0.3489 0.1144000 0.3918000 
1 1 1    1    7   43 o   9.7800   0.1475   9.7720   0.1785   9.7890   0.2348 -0.1728000E-01 0.2950000 
1 1 1    1    7   44 o   14.060   0.1568   14.110   0.2200   14.000   0.2235 0.1136000 0.3136000 
1 1 1    1    7   45 o   15.450   0.1439   15.530   0.2220   15.370   0.1831 0.1561000 0.2877000 
1 1 1    1    7   46 f   12.790   0.1421   12.810   0.2197   12.780   0.1803 0.3421000E-01 0.2842000 
1 1 1    1    7   47 o   14.890   0.1391   14.950   0.1798   14.840   0.2122 0.1074000 0.2782000 
1 1 1    1    7   48 o   13.980   0.1268   13.910   0.1770   14.060   0.1815 -0.1461000 0.2535000 
1 1 1    1    7   49 o   13.590   0.1477   13.660   0.2300   13.520   0.1853 0.1329000 0.2953000 
1 1 1    1    7   50 o   28.280   0.1883   28.490   0.2929   28.080   0.2367 0.4114000 0.3766000 
1 1 1    1    7   51 o   3.5470   0.2747   3.8660   0.3560   3.2290   0.4185 0.6364000 0.5495000 
1 1 1    1    7   52 o   6.6210   0.1519   6.5690   0.2034   6.6730   0.2256 -0.1035000 0.3037000 
1 1 1    1    7   53 f   12.890   0.1229   12.830   0.1622   12.950   0.1847 -0.1218000 0.2458000 
1 1 1    1    7   54 o   4.4330   0.2014   4.6870   0.2561   4.1800   0.3110 0.5069000 0.4029000 
1 1 1    1    7   55 o   13.870   0.1330   13.960   0.1619   13.780   0.2110 0.1848000 0.2660000 
1 1 1    1    7   56 o   10.790   0.1260   10.710   0.1670   10.870   0.1887 -0.1654000 0.2520000 
1 1 1    1    7   57 o   19.690   0.1331   19.490   0.2008   19.880   0.1747 -0.3890000 0.2662000 
1 1 1    1    7   58 o   5.1740   0.1751   5.2330   0.2465   5.1160   0.2488 0.1167000 0.3502000 
1 1 1    1    7   59 o   29.420   0.1504   29.430   0.2127   29.400   0.2127 0.2070000E-01 0.3008000 
1 1 1    1    7   60 o   23.340   0.1323   23.350   0.1874   23.340   0.1870 0.9861000E-02 0.2647000 
1 1 1    1    7   61 o   30.850   0.1561   30.750   0.2199   30.950   0.2217 -0.1961000 0.3122000 
1 1 1    1    7   62 o   15.600   0.1189   15.690   0.1673   15.510   0.1688 0.1870000 0.2377000 
1 1 1    1    7   63 o   31.950   0.1602   31.800   0.2251   32.100   0.2280 -0.2961000 0.3204000 
1 1 1    1    7   64 o   14.800   0.1198   14.820   0.1687   14.780   0.1701 0.4406000E-01 0.2396000 
1 1 1    1    7   65 o   36.740   0.1910   36.810   0.2875   36.680   0.2514 0.1279000 0.3819000 
1 1 1    1    7   66 o   20.850   0.1362   20.740   0.2030   20.950   0.1815 -0.2165000 0.2723000 
1 1 1    1    7   67 o   14.240   0.1287   14.250   0.1880   14.220   0.1757 0.3282000E-01 0.2573000 
1 1 1    1    7   68 o   10.730   0.1295   10.770   0.1818   10.680   0.1846 0.8487000E-01 0.2591000 
1 1 1    1    7   69 o   6.5090   0.2083   6.6980   0.2399   6.3190   0.3407 0.3796000 0.4167000 
1 1 1    1    7   70 o   10.240   0.1609   10.100   0.1925   10.380   0.2578 -0.2800000 0.3218000 
1 1 1    1    7   71 o   12.620   0.1390   12.400   0.1807   12.850   0.2113 -0.4427000 0.2781000 
1 1 1    1    7   72 o   14.230   0.1267   14.240   0.1765   14.220   0.1818 0.1647000E-01 0.2534000 
1 1 1    1    7   73 o   8.1280   0.1787   7.9000   0.2312   8.3560   0.2726 -0.4562000 0.3574000 
1 1 1    1    7   74 o   13.530   0.1569   13.420   0.2174   13.650   0.2262 -0.2253000 0.3137000 
1 1 1    1    7   75 o   20.670   0.1472   20.360   0.2193   20.980   0.1964 -0.6172000 0.2944000 
1 1 1    1    7   76 o   9.7740   0.1534   10.010   0.2118   9.5360   0.2220 0.4762000 0.3068000 
1 1 1    1    7   77 o   13.540   0.1380   13.510   0.1939   13.570   0.1964 -0.5539000E-01 0.2760000 
1 1 1    1    7   78 o   13.120   0.1498   13.370   0.2230   12.870   0.2000 0.5060000 0.2996000 
1 1 1    1    7   79 o   19.280   0.1742   19.510   0.2882   19.040   0.1960 0.4692000 0.3485000 
1 1 1    1    7   80 o   12.500   0.1680   12.220   0.2642   12.790   0.2075 -0.5692000 0.3360000 
1 1 1    1    7   81 o   17.610   0.1407   17.820   0.2005   17.400   0.1975 0.4183000 0.2814000 
1 1 1    1    7   82 f   4.8650   0.2908   5.0120   0.4022   4.7180   0.4202 0.2947000 0.5816000 
1 1 1    1    7   83 o   7.8870   0.1990   8.1830   0.2690   7.5910   0.2934 0.5917000 0.3981000 
1 1 1    1    7   84 o   7.0620   0.2333   6.7730   0.3262   7.3500   0.3335 -0.5774000 0.4665000 
1 1 1    1    7   85 o   24.280   0.1604   24.320   0.2111   24.230   0.2414 0.8904000E-01 0.3207000 
1 1 1    1    7   86 o   11.500   0.1630   11.700   0.2289   11.310   0.2321 0.3901000 0.3260000 
1 1 1    1    7   87 o   12.550   0.1572   12.510   0.2235   12.590   0.2212 -0.7585000E-01 0.3145000 
1 1 1    1    7   88 f   9.5910   0.1857   9.5510   0.2577   9.6300   0.2674 -0.7907000E-01 0.3714000 
1 1 1    1    7   89 o   8.1730   0.2067   8.2710   0.2888   8.0760   0.2959 0.1948000 0.4135000 
1 1 1    1    7   90 o   8.4230   0.2010   8.4680   0.2828   8.3780   0.2857 0.8983000E-01 0.4020000 
1 1 1    1    7   91 o   11.850   0.1631   11.610   0.2290   12.100   0.2325 -0.4892000 0.3263000 
1 1 1    1    7   92 o   5.3480   0.3018   5.7070   0.4062   4.9890   0.4465 0.7172000 0.6036000 
1 1 1    1    7   93 o   10.050   0.1912   10.220   0.2749   9.8690   0.2659 0.3523000 0.3824000 
1 1 1    1    7   94 o   7.5050   0.2215   7.1990   0.3166   7.8100   0.3099 -0.6108000 0.4431000 
1 1 1    1    7   95 o   17.580   0.1630   17.290   0.2476   17.860   0.2120 -0.5691000 0.3260000 
1 1 1    1    7   96 o   9.0460   0.2287   9.0280   0.2756   9.0650   0.3651 -0.3651000E-01 0.4575000 
1 1 1    1    7   97 o   15.230   0.1826   15.240   0.2197   15.210   0.2918 0.3790000E-01 0.3652000 
1 1 1    1    7   98 o   1.8640   0.5476   1.8760   0.7590   1.8520   0.7897 0.2397000E-01 1.095000 
1 1 1    1    7   99 o   5.2690   0.3092   5.0300   0.4576   5.5080   0.4161 -0.4784000 0.6185000 
1 1 1    1    7  100 o   2.8470   0.5790   2.8000   0.8135   2.8940   0.8242 -0.9373000E-01 1.158000 
1 1 1    1    7  101 o   1.6980   0.5219   1.4330   0.6677   1.9630   0.8023 -0.5303000 1.044000 
1 1 1    1    7  102 o   2.9060   0.5384   3.1470   0.7651   2.6650   0.7576 0.4819000 1.077000 
1 1 1    1    7  103 o   8.2120   0.2119   8.0760   0.2980   8.3480   0.3015 -0.2726000 0.4239000 
1 1 1    1    7  104 o   2.0840   0.5220   2.5200   0.7676   1.6480   0.7078 0.8713000 1.044000 
1 1 1    1    7  105 o   4.5960   0.3683   4.6840   0.5560   4.5090   0.4832 0.1751000 0.7366000 
1 1 1    1    7  106 o   3.4010   0.5709   3.3200   0.9674   3.4820   0.6067 -0.1623000 1.142000 
1 1 1    1    7  107 o   3.8360   0.4695   3.1960   0.7976   4.4750   0.4957 -1.279000 0.9391000 
1 1 1    1    7  108 f   5.4390   0.2929   5.7800   0.3924   5.0990   0.4350 0.6812000 0.5859000 
1 1 1    1    7  109 o   7.1600   0.2342   7.1850   0.3250   7.1340   0.3372 0.5108000E-01 0.4683000 
1 1 1    1    7  110 o   6.3100   0.2818   6.3840   0.3553   6.2360   0.4374 0.1478000 0.5636000 
1 1 1    1    7  111 f   2.5980   0.5553   2.6940   0.7440   2.5030   0.8247 0.1905000 1.111000 
1 1 1    1    7  112 o   4.9930   0.3167   4.7710   0.4621   5.2150   0.4332 -0.4441000 0.6334000 
1 1 1    1    7  113 o   5.4310   0.2900   5.3760   0.4099   5.4860   0.4105 -0.1102000 0.5801000 
1 1 1    1    7  114 o   4.9010   0.3311   4.4620   0.4975   5.3400   0.4372 -0.8778000 0.6623000 
1 1 1    1    9    0 o   20.880   0.2086   20.880   0.2086   20.880   0.2086 0.000000 0.000000 
1 1 1    1    9    1 o   21.440   0.1476   21.090   0.2071   21.790   0.2104 -0.6961000 0.2953000 
1 1 1    1    9    2 o   28.940   0.1625   28.910   0.2453   28.980   0.2130 -0.6735000E-01 0.3249000 
1 1 1    1    9    3 o   65.940   0.3381   65.930   0.4780   65.960   0.4782 -0.2916000E-01 0.6762000 
1 1 1    1    9    4 o   74.130   0.4217   74.080   0.5329   74.180   0.6537 -0.1061000 0.8434000 
1 1 1    1    9    5 o   39.500   0.2425   39.920   0.3098   39.070   0.3732 0.8547000 0.4851000 
1 1 1    1    9    6 o   69.070   0.3947   69.030   0.4987   69.110   0.6118 -0.8031000E-01 0.7893000 
1 1 1    1    9    7 f   69.150   0.3949   69.310   0.5007   68.990   0.6107 0.3212000 0.7897000 
1 1 1    1    9    8 o   38.010   0.2582   37.960   0.3650   38.070   0.3653 -0.1131000 0.5164000 
1 1 1    1    9    9 o   41.810   0.2785   41.880   0.3944   41.740   0.3933 0.1388000 0.5570000 
1 1 1    1    9   10 o   52.680   0.3385   52.870   0.4804   52.490   0.4771 0.3822000 0.6770000 
1 1 1    1    9   11 o   45.910   0.3008   46.070   0.4268   45.740   0.4241 0.3260000 0.6016000 
1 1 1    1    9   12 o   39.090   0.2644   39.080   0.3737   39.110   0.3741 -0.2588000E-01 0.5288000 
1 1 1    1    9   13 o   43.520   0.2883   43.340   0.4064   43.710   0.4090 -0.3637000 0.5765000 
1 1 1    1    9   14 o   54.620   0.3501   54.540   0.4943   54.700   0.4959 -0.1594000 0.7002000 
1 1 1    1    9   15 o   35.660   0.2469   35.530   0.3487   35.800   0.3498 -0.2719000 0.4939000 
1 1 1    1    9   16 o   17.190   0.1731   17.240   0.2432   17.140   0.2463 0.1035000 0.3461000 
1 1 1    1    9   17 o   24.920   0.1966   24.920   0.2779   24.910   0.2782 0.7479000E-02 0.3932000 
1 1 1    1    9   18 o   26.700   0.2044   26.840   0.2899   26.570   0.2882 0.2697000 0.4088000 
1 1 1    1    9   19 o   17.150   0.1743   17.240   0.2445   17.070   0.2484 0.1693000 0.3485000 
1 1 1    1    9   20 f   4.0330   0.3353   4.1630   0.4698   3.9040   0.4785 0.2588000 0.6706000 
1 1 1    1    9   21 o   20.390   0.1825   20.310   0.2578   20.480   0.2585 -0.1707000 0.3651000 
1 1 1    1    9   22 o   35.790   0.2480   35.590   0.3491   35.990   0.3523 -0.4041000 0.4959000 
1 1 1    1    9   23 o   7.4800   0.2159   7.3250   0.3103   7.6360   0.3004 -0.3114000 0.4318000 
1 1 1    1    9   24 o   5.7080   0.2505   5.0270   0.3848   6.3880   0.3206 -1.361000 0.5009000 
1 1 1    1    9   25 o   9.6400   0.1860   9.4690   0.2624   9.8110   0.2638 -0.3414000 0.3721000 
1 1 1    1    9   26 o   2.7830   0.5165   2.8630   0.7854   2.7040   0.6710 0.1594000 1.033000 
1 1 1    1    9   27 o   17.380   0.2110   17.210   0.3415   17.560   0.2479 -0.3497000 0.4220000 
1 1 1    1    9   28 o   9.0050   0.2650   9.1400   0.3985   8.8690   0.3495 0.2712000 0.5301000 
1 1 1    1    9   29 o   13.930   0.2357   14.420   0.3419   13.440   0.3246 0.9759000 0.4714000 
1 1 1    1    9   30 o   7.2740   0.2414   7.2630   0.3002   7.2850   0.3782 -0.2122000E-01 0.4828000 
1 1 1    1    9   31 o   19.820   0.2150   20.240   0.2587   19.410   0.3435 0.8270000 0.4300000 
1 1 1    1    9   32 o   5.4640   0.2634   5.6380   0.3633   5.2910   0.3814 0.3469000 0.5267000 
1 1 1    1    9   33 o   20.780   0.2341   21.030   0.2629   20.530   0.3873 0.4945000 0.4681000 
1 1 1    1    9   34 o   16.490   0.2558   16.860   0.3469   16.120   0.3761 0.7344000 0.5117000 
1 1 1    1    9   35 o   19.100   0.2680   18.900   0.3669   19.300   0.3908 -0.4079000 0.5360000 
1 1 1    1    9   36 o   16.420   0.2203   16.580   0.3651   16.250   0.2468 0.3321000 0.4407000 
1 1 1    1    9   37 o   16.120   0.2193   16.480   0.3640   15.760   0.2445 0.7222000 0.4385000 
1 1 1    1    9   38 o   7.6820   0.2099   7.8580   0.2999   7.5060   0.2937 0.3524000 0.4197000 
1 1 1    1    9   39 o   24.340   0.1995   24.180   0.2823   24.500   0.2820 -0.3203000 0.3990000 
1 1 1    1    9   40 o   25.000   0.2030   25.030   0.2886   24.980   0.2855 0.5272000E-01 0.4060000 
1 1 1    1    9   41 o   1.4040   0.4461   1.4270   0.6422   1.3800   0.6192 0.4614000E-01 0.8921000 
1 1 1    1    9   42 o   14.640   0.1807   14.380   0.2542   14.900   0.2569 -0.5246000 0.3614000 
1 1 1    1    9   43 o   16.810   0.1811   16.550   0.2544   17.080   0.2579 -0.5269000 0.3622000 
1 1 1    1    9   44 o   5.9400   0.2547   5.4280   0.3861   6.4510   0.3322 -1.023000 0.5094000 
1 1 1    1    9   45 o   9.8830   0.1722   9.8840   0.2705   9.8820   0.2131 0.1787000E-02 0.3443000 
1 1 1    1    9   46 o   8.5680   0.1614   8.8440   0.2246   8.2910   0.2319 0.5530000 0.3228000 
1 1 1    1    9   47 o   11.090   0.1493   10.980   0.2099   11.190   0.2122 -0.2141000 0.2985000 
1 1 1    1    9   48 o   20.010   0.1495   20.180   0.2107   19.850   0.2121 0.3373000 0.2989000 
1 1 1    1    9   49 f   12.880   0.1436   12.840   0.2012   12.920   0.2049 -0.7506000E-01 0.2872000 
1 1 1    1    9   50 o   1.3990   0.4060   1.0170   0.4882   1.7800   0.6488 -0.7622000 0.8120000 
1 1 1    1    9   51 o   14.710   0.1446   14.420   0.2017   15.000   0.2073 -0.5780000 0.2893000 
1 1 1    1    9   52 o   30.700   0.1843   30.720   0.2608   30.680   0.2604 0.4315000E-01 0.3685000 
1 1 1    1    9   53 o   11.390   0.1487   11.220   0.2105   11.550   0.2100 -0.3237000 0.2973000 
1 1 1    1    9   54 o   31.840   0.1889   31.960   0.2675   31.710   0.2669 0.2529000 0.3779000 
1 1 1    1    9   55 o   10.460   0.1540   10.530   0.2152   10.380   0.2204 0.1414000 0.3080000 
1 1 1    1    9   56 o   12.290   0.1500   12.490   0.2125   12.080   0.2117 0.4065000 0.3000000 
1 1 1    1    9   57 o   39.970   0.2459   40.220   0.3160   39.730   0.3768 0.4882000 0.4918000 
1 1 1    1    9   58 o   23.630   0.1766   23.680   0.2282   23.580   0.2696 0.1041000 0.3532000 
1 1 1    1    9   59 o   25.110   0.2093   25.080   0.2960   25.150   0.2959 -0.6596000E-01 0.4185000 
1 1 1    1    9   60 o   7.5150   0.2384   7.5610   0.3942   7.4680   0.2682 0.9229000E-01 0.4768000 
1 1 1    1    9   61 o   19.460   0.2008   19.530   0.3391   19.400   0.2153 0.1362000 0.4017000 
1 1 1    1    9   62 o   3.0070   0.4053   2.8940   0.5808   3.1210   0.5656 -0.2273000 0.8107000 
1 1 1    1    9   63 o   21.590   0.1699   21.720   0.2210   21.460   0.2582 0.2596000 0.3399000 
1 1 1    1    9   64 o   13.980   0.1620   13.730   0.2140   14.230   0.2432 -0.4922000 0.3240000 
1 1 1    1    9   65 o   26.850   0.2360   26.900   0.2454   26.800   0.4032 0.9726000E-01 0.4720000 
1 1 1    1    9   66 o   36.990   0.2377   36.800   0.2973   37.180   0.3709 -0.3797000 0.4753000 
1 1 1    1    9   67 o   15.630   0.1540   15.490   0.2179   15.770   0.2176 -0.2821000 0.3080000 
1 1 1    1    9   68 o   20.350   0.1771   20.450   0.2763   20.240   0.2217 0.2123000 0.3543000 
1 1 1    1    9   69 o   20.930   0.1797   20.990   0.2794   20.880   0.2259 0.1152000 0.3593000 
1 1 1    1    9   70 o   6.1920   0.3360   6.4370   0.4786   5.9480   0.4716 0.4889000 0.6719000 
1 1 1    1    9   71 o   21.540   0.1879   21.870   0.2292   21.210   0.2979 0.6593000 0.3759000 
1 1 1    1    9   72 o   27.000   0.1920   27.380   0.2198   26.620   0.3150 0.7592000 0.3841000 
1 1 1    1    9   73 o   16.870   0.1737   16.830   0.1978   16.900   0.2856 -0.6959000E-01 0.3474000 
1 1 1    1    9   74 o   16.460   0.1535   16.720   0.2005   16.200   0.2326 0.5259000 0.3071000 
1 1 1    1    9   75 o   10.980   0.1712   10.980   0.2554   10.970   0.2280 0.3862000E-02 0.3423000 
1 1 1    1    9   76 o   23.980   0.1892   24.070   0.3137   23.890   0.2117 0.1796000 0.3785000 
1 1 1    1    9   77 o   8.8010   0.2163   8.9330   0.3414   8.6690   0.2657 0.2641000 0.4326000 
1 1 1    1    9   78 o   1.9440   0.5348   2.4690   0.8579   1.4200   0.6388 1.049000 1.070000 
1 1 1    1    9   79 o   16.610   0.1464   16.790   0.2070   16.420   0.2073 0.3700000 0.2929000 
1 1 1    1    9   80 o   12.560   0.1703   12.520   0.2253   12.590   0.2555 -0.6843000E-01 0.3407000 
1 1 1    1    9   81 o   17.890   0.1580   17.890   0.2102   17.880   0.2360 0.1490000E-01 0.3160000 
1 1 1    1    9   82 o   19.700   0.1596   19.840   0.2113   19.550   0.2392 0.2873000 0.3192000 
1 1 1    1    9   83 o   12.770   0.1746   12.930   0.2303   12.620   0.2624 0.3081000 0.3492000 
1 1 1    1    9   84 o   21.600   0.1521   21.710   0.2148   21.480   0.2154 0.2352000 0.3042000 
1 1 1    1    9   85 o   20.840   0.1525   20.800   0.2148   20.880   0.2165 -0.8217000E-01 0.3050000 
1 1 1    1    9   86 o   25.150   0.1585   25.130   0.2231   25.160   0.2251 -0.3250000E-01 0.3169000 
1 1 1    1    9   87 o   4.9910   0.3290   5.4600   0.4146   4.5220   0.5109 0.9382000 0.6580000 
1 1 1    1    9   88 o   13.230   0.1719   13.050   0.2477   13.420   0.2385 -0.3609000 0.3439000 
1 1 1    1    9   89 o   9.5540   0.2000   9.2720   0.2944   9.8360   0.2707 -0.5638000 0.3999000 
1 1 1    1    9   90 o   7.3090   0.2383   7.5720   0.3223   7.0450   0.3510 0.5270000 0.4766000 
1 1 1    1    9   91 o   10.220   0.1945   10.330   0.2583   10.120   0.2908 0.2079000 0.3890000 
1 1 1    1    9   92 o   5.6680   0.3303   5.5820   0.4114   5.7550   0.5168 -0.1737000 0.6606000 
1 1 1    1    9   93 o   6.4420   0.2951   6.0910   0.3760   6.7930   0.4550 -0.7017000 0.5902000 
1 1 1    1    9   94 o   6.2150   0.2879   6.1190   0.3775   6.3110   0.4348 -0.1919000 0.5758000 
1 1 1    1    9   95 f   12.440   0.1677   12.750   0.2334   12.130   0.2407 0.6204000 0.3353000 
1 1 1    1    9   96 o   3.7230   0.4779   4.3370   0.6225   3.1090   0.7253 1.228000 0.9558000 
1 1 1    1    9   97 o   5.3490   0.3371   4.8640   0.5466   5.8330   0.3946 -0.9692000 0.6742000 
1 1 1    1    9   98 o   1.5370   0.4966   1.4820   0.6671   1.5930   0.7359 -0.1103000 0.9932000 
1 1 1    1    9   99 o   7.3880   0.2582   7.5020   0.3228   7.2740   0.4032 0.2280000 0.5165000 
1 1 1    1    9  100 o   5.6190   0.2907   5.2490   0.4299   5.9900   0.3913 -0.7411000 0.5813000 
1 1 1    1    9  101 o   5.9720   0.2623   5.6110   0.3909   6.3340   0.3500 -0.7229000 0.5247000 
1 1 1    1    9  102 o   3.3940   0.4610   2.8170   0.7503   3.9720   0.5359 -1.155000 0.9220000 
1 1 1    1    9  103 o   3.1420   0.5182   3.4200   0.7194   2.8650   0.7460 0.5552000 1.036000 
1 1 1    1    9  104 o   8.3160   0.2716   7.8000   0.4653   8.8320   0.2803 -1.032000 0.5432000 
1 1 1    1    9  105 o   4.2220   0.3995   4.1330   0.6147   4.3120   0.5105 -0.1784000 0.7990000 
1 1 1    1    9  106 o   2.2200   0.5040   1.6570   0.6985   2.7830   0.7267 -1.125000 1.008000 
1 1 1    1    9  107 o   3.2390   0.4629   3.5490   0.5981   2.9290   0.7066 0.6199000 0.9257000 
1 1 1    1    9  108 o   2.8130   0.5122   3.1590   0.6614   2.4680   0.7823 0.6912000 1.024000 
1 1 1    1    9  109 o   8.3300   0.2458   8.0290   0.3073   8.6320   0.3837 -0.6032000 0.4916000 
1 1 1    1    9  110 o   3.3040   0.5161   3.3920   0.6612   3.2150   0.7927 0.1777000 1.032000 
1 1 1    1    9  111 o   3.0110   0.5356   2.8210   0.8192   3.2010   0.6902 -0.3805000 1.071000 
1 1 1    1    9  112 o   1.4080   0.4548   1.4220   0.6478   1.3940   0.6386 0.2748000E-01 0.9097000 
1 1 1    1   11    0 o   4.1750   0.4351   4.1750   0.4351   4.1750   0.4351 0.000000 0.000000 
1 1 1    1   11    1 o   27.280   0.1768   27.350   0.2509   27.220   0.2493 0.1267000 0.3537000 
1 1 1    1   11    2 o   5.0660   0.2445   5.2320   0.3392   4.9000   0.3521 0.3327000 0.4889000 
1 1 1    1   11    3 o   13.580   0.1453   13.560   0.2203   13.600   0.1896 -0.4252000E-01 0.2907000 
1 1 1    1   11    4 o   34.410   0.2040   34.420   0.2883   34.400   0.2886 0.1619000E-01 0.4079000 
1 1 1    1   11    5 o   12.660   0.1757   12.820   0.2186   12.510   0.2751 0.3110000 0.3514000 
1 1 1    1   11    6 o   11.850   0.1818   12.010   0.2295   11.690   0.2822 0.3262000 0.3637000 
1 1 1    1   11    7 o   14.490   0.1725   14.670   0.2185   14.310   0.2669 0.3656000 0.3449000 
1 1 1    1   11    8 o   45.150   0.2775   45.250   0.3513   45.050   0.4297 0.2011000 0.5551000 
1 1 1    1   11    9 o   36.890   0.2403   36.750   0.3010   37.030   0.3746 -0.2782000 0.4805000 
1 1 1    1   11   10 o   29.080   0.2721   28.890   0.3182   29.270   0.4414 -0.3778000 0.5441000 
1 1 1    1   11   11 o   24.170   0.2513   23.700   0.2907   24.630   0.4099 -0.9346000 0.5025000 
1 1 1    1   11   12 o   5.5590   0.4511   5.4660   0.6654   5.6520   0.6092 -0.1863000 0.9021000 
1 1 1    1   11   13 o   32.350   0.3350   32.180   0.4763   32.520   0.4712 -0.3401000 0.6700000 
1 1 1    1   11   14 o   23.950   0.2853   23.580   0.4067   24.330   0.4003 -0.7495000 0.5706000 
1 1 1    1   11   15 o   18.100   0.2639   18.160   0.3804   18.040   0.3660 0.1185000 0.5279000 
1 1 1    1   11   16 o   22.540   0.2822   22.560   0.4089   22.530   0.3892 0.3070000E-01 0.5645000 
1 1 1    1   11   17 o   19.900   0.1975   20.020   0.2801   19.780   0.2785 0.2386000 0.3950000 
1 1 1    1   11   18 o   8.2050   0.2364   8.3110   0.3343   8.1000   0.3344 0.2112000 0.4729000 
1 1 1    1   11   19 o   31.680   0.2381   32.070   0.3406   31.300   0.3329 0.7617000 0.4763000 
1 1 1    1   11   20 o   15.410   0.1916   15.600   0.2702   15.230   0.2717 0.3766000 0.3832000 
1 1 1    1   11   21 o   14.100   0.2480   13.730   0.2837   14.470   0.4068 -0.7356000 0.4960000 
1 1 1    1   11   22 o   5.3310   0.4700   5.6000   0.6175   5.0630   0.7089 0.5373000 0.9401000 
1 1 1    1   11   23 o   11.260   0.2937   11.620   0.4018   10.900   0.4285 0.7114000 0.5874000 
1 1 1    1   11   24 o   4.3940   0.5884   4.7930   0.7164   3.9960   0.9337 0.7973000 1.177000 
1 1 1    1   11   25 o   21.730   0.2495   21.650   0.4088   21.810   0.2860 -0.1665000 0.4989000 
1 1 1    1   11   26 o   17.240   0.1954   17.280   0.2796   17.190   0.2731 0.8360000E-01 0.3908000 
1 1 1    1   11   27 o   9.7760   0.2202   10.200   0.3079   9.3500   0.3148 0.8518000 0.4404000 
1 1 1    1   11   28 o   23.660   0.2082   23.390   0.2936   23.940   0.2954 -0.5460000 0.4165000 
1 1 1    1   11   29 o   13.350   0.1991   13.130   0.2834   13.580   0.2796 -0.4500000 0.3981000 
1 1 1    1   11   30 o   23.030   0.2065   22.980   0.2924   23.070   0.2916 -0.8635000E-01 0.4130000 
1 1 1    1   11   31 o   12.990   0.2007   12.910   0.2861   13.080   0.2816 -0.1698000 0.4014000 
1 1 1    1   11   32 o   9.7530   0.2230   9.9030   0.3121   9.6030   0.3186 0.3000000 0.4459000 
1 1 1    1   11   33 o   13.240   0.2051   12.890   0.2964   13.600   0.2836 -0.7060000 0.4102000 
1 1 1    1   11   34 o   8.5880   0.2346   8.5280   0.3359   8.6470   0.3277 -0.1194000 0.4692000 
1 1 1    1   11   35 o   12.400   0.2032   12.390   0.2888   12.410   0.2860 -0.2404000E-01 0.4065000 
1 1 1    1   11   36 o   7.0930   0.2631   7.1540   0.3719   7.0330   0.3724 0.1210000 0.5263000 
1 1 1    1   11   37 o   10.340   0.2211   10.730   0.3057   9.9370   0.3195 0.7983000 0.4422000 
1 1 1    1   11   38 o   21.010   0.2021   21.000   0.2873   21.020   0.2844 -0.2346000E-01 0.4043000 
1 1 1    1   11   39 o   22.710   0.2061   22.890   0.2944   22.530   0.2885 0.3548000 0.4122000 
1 1 1    1   11   40 o   8.6290   0.2404   8.6610   0.3442   8.5960   0.3356 0.6517000E-01 0.4807000 
1 1 1    1   11   41 o   29.790   0.2336   29.780   0.3314   29.800   0.3294 -0.2368000E-01 0.4673000 
1 1 1    1   11   42 o   7.4990   0.2624   7.3430   0.3833   7.6540   0.3583 -0.3115000 0.5247000 
1 1 1    1   11   43 o   6.9760   0.2749   6.8750   0.3968   7.0760   0.3806 -0.2005000 0.5499000 
1 1 1    1   11   44 o   21.850   0.2067   21.650   0.2933   22.040   0.2914 -0.3854000 0.4134000 
1 1 1    1   11   45 o   21.310   0.2059   21.300   0.2930   21.330   0.2893 -0.3620000E-01 0.4118000 
1 1 1    1   11   46 o   21.150   0.2050   21.140   0.2914   21.170   0.2884 -0.2601000E-01 0.4100000 
1 1 1    1   11   47 o   8.8750   0.2419   8.3530   0.3551   9.3970   0.3286 -1.044000 0.4839000 
1 1 1    1   11   48 o   7.2790   0.2697   7.1470   0.3887   7.4120   0.3739 -0.2654000 0.5394000 
1 1 1    1   11   49 o   13.360   0.2085   13.250   0.3023   13.470   0.2873 -0.2151000 0.4170000 
1 1 1    1   11   50 o   9.1440   0.2397   8.8330   0.3429   9.4550   0.3349 -0.6223000 0.4793000 
1 1 1    1   11   51 o   12.640   0.2100   12.520   0.3018   12.760   0.2921 -0.2417000 0.4201000 
1 1 1    1   11   52 o   8.9370   0.2460   9.4400   0.3318   8.4350   0.3632 1.004000 0.4920000 
1 1 1    1   11   53 o   15.840   0.2197   15.550   0.3759   16.140   0.2278 -0.5876000 0.4395000 
1 1 1    1   11   54 o   16.700   0.1719   17.010   0.2581   16.380   0.2272 0.6335000 0.3439000 
1 1 1    1   11   55 o   13.770   0.2327   13.950   0.4012   13.590   0.2359 0.3545000 0.4654000 
1 1 1    1   11   56 o   10.510   0.1902   10.080   0.2545   10.950   0.2828 -0.8760000 0.3805000 
1 1 1    1   11   57 o   13.350   0.1800   13.760   0.2368   12.950   0.2712 0.8055000 0.3600000 
1 1 1    1   11   58 o   16.620   0.2264   16.040   0.2294   17.210   0.3904 -1.174000 0.4528000 
1 1 1    1   11   59 o   10.070   0.2189   9.5050   0.2710   10.630   0.3439 -1.125000 0.4379000 
1 1 1    1   11   60 o   32.410   0.2773   32.690   0.2833   32.140   0.4768 0.5487000 0.5547000 
1 1 1    1   11   61 o   7.2110   0.2679   7.0570   0.4078   7.3650   0.3475 -0.3075000 0.5358000 
1 1 1    1   11   62 o   15.710   0.1874   15.840   0.2894   15.590   0.2381 0.2473000 0.3748000 
1 1 1    1   11   63 o   3.7900   0.4905   3.1870   0.8485   4.3940   0.4924 -1.207000 0.9810000 
1 1 1    1   11   64 o   17.080   0.1873   17.400   0.2897   16.770   0.2375 0.6309000 0.3746000 
1 1 1    1   11   65 o   11.340   0.2127   11.370   0.2639   11.300   0.3336 0.7801000E-01 0.4254000 
1 1 1    1   11   66 o   32.500   0.2296   32.800   0.2861   32.200   0.3592 0.6030000 0.4592000 
1 1 1    1   11   67 o   17.460   0.1988   17.370   0.2393   17.540   0.3175 -0.1619000 0.3976000 
1 1 1    1   11   68 o   1.9150   0.5131   2.4810   0.8071   1.3500   0.6337 1.132000 1.026000 
1 1 1    1   11   69 o   15.260   0.1758   15.520   0.2471   15.000   0.2503 0.5213000 0.3517000 
1 1 1    1   11   70 o   15.520   0.1767   15.580   0.2483   15.460   0.2514 0.1222000 0.3533000 
1 1 1    1   11   71 o   10.300   0.2108   10.400   0.2935   10.200   0.3027 0.2002000 0.4216000 
1 1 1    1   11   72 o   26.130   0.2148   26.260   0.3399   26.000   0.2627 0.2667000 0.4296000 
1 1 1    1   11   73 o   2.5320   0.6449   2.2130   0.9921   2.8510   0.8242 -0.6373000 1.290000 
1 1 1    1   11   74 o   15.870   0.2180   16.030   0.3525   15.700   0.2565 0.3347000 0.4359000 
1 1 1    1   11   75 o   23.710   0.2074   23.630   0.2569   23.780   0.3256 -0.1550000 0.4147000 
1 1 1    1   11   76 o   3.0190   0.6507   2.8140   0.8508   3.2240   0.9847 -0.4097000 1.301000 
1 1 1    1   11   77 o   2.9320   0.5975   2.9100   0.8297   2.9540   0.8599 -0.4401000E-01 1.195000 
1 1 1    1   11   78 f   14.060   0.1921   13.980   0.2712   14.140   0.2723 -0.1594000 0.3843000 
1 1 1    1   11   79 o   12.090   0.2044   11.910   0.2845   12.280   0.2936 -0.3757000 0.4088000 
1 1 1    1   11   80 o   4.7850   0.4240   4.5740   0.6383   4.9950   0.5583 -0.4210000 0.8480000 
1 1 1    1   11   81 o   9.0130   0.2524   9.1960   0.3585   8.8300   0.3552 0.3658000 0.5047000 
1 1 1    1   11   82 o   2.1590   0.5961   2.3090   0.8633   2.0080   0.8223 0.3019000 1.192000 
1 1 1    1   11   83 o   6.9420   0.3181   6.7260   0.4750   7.1580   0.4233 -0.4320000 0.6363000 
1 1 1    1   11   84 o   3.2500   0.5804   3.9000   0.7722   2.5990   0.8667 1.302000 1.161000 
1 1 1    1   11   85 o   16.900   0.1967   17.200   0.2893   16.610   0.2666 0.5839000 0.3934000 
1 1 1    1   11   86 o   7.8630   0.2951   7.5920   0.4082   8.1340   0.4262 -0.5416000 0.5901000 
1 1 1    1   11   87 o   15.310   0.2487   15.830   0.2949   14.790   0.4006 1.042000 0.4975000 
1 1 1    1   11   88 o   4.8640   0.4795   5.1240   0.5458   4.6030   0.7886 0.5203000 0.9591000 
1 1 1    1   11   89 o   4.1450   0.5474   3.5280   0.7792   4.7610   0.7690 -1.233000 1.095000 
1 1 1    1   11   90 o   3.1850   0.5851   3.4030   0.8013   2.9680   0.8527 0.4352000 1.170000 
1 1 1    1   11   91 o   10.990   0.2416   10.840   0.3691   11.140   0.3120 -0.2981000 0.4833000 
1 1 1    1   11   92 o   2.5760   0.6419   3.1210   0.9849   2.0310   0.8235 1.091000 1.284000 
1 1 1    1   11   93 o   4.7390   0.4451   5.0980   0.6474   4.3800   0.6109 0.7179000 0.8901000 
1 1 1    1   11   94 o   4.5600   0.4152   4.5670   0.5914   4.5530   0.5830 0.1439000E-01 0.8304000 
1 1 1    1   11   95 o   8.0710   0.2950   8.1200   0.3474   8.0220   0.4768 0.9883000E-01 0.5899000 
1 1 1    1   11   96 o   6.7690   0.3467   7.3360   0.3861   6.2020   0.5758 1.134000 0.6933000 
1 1 1    1   11   97 o   8.2570   0.2954   8.2510   0.3413   8.2640   0.4822 -0.1342000E-01 0.5908000 
1 1 1    1   11   98 o   3.5390   0.5068   4.2540   0.5989   2.8230   0.8178 1.430000 1.014000 
1 1 1    1   11   99 o   7.5980   0.2542   7.8460   0.3462   7.3500   0.3723 0.4960000 0.5083000 
1 1 1    1   11  100 o   2.4940   0.5801   2.7570   0.8191   2.2320   0.8217 0.5253000 1.160000 
1 1 1    1   11  101 o   4.4030   0.4850   4.5380   0.7506   4.2670   0.6144 0.2712000 0.9700000 
1 1 1    1   11  102 o   5.4750   0.4196   4.8860   0.7168   6.0630   0.4363 -1.177000 0.8391000 
1 1 1    1   11  103 o   6.4130   0.3018   6.3530   0.4473   6.4730   0.4052 -0.1204000 0.6035000 
1 1 1    1   11  104 o   4.4730   0.3338   4.5040   0.4746   4.4420   0.4696 0.6268000E-01 0.6677000 
1 1 1    1   11  105 o   3.0320   0.4817   3.6980   0.5786   2.3670   0.7702 1.331000 0.9633000 
1 1 1    1   11  106 o   3.3390   0.4931   3.0100   0.6723   3.6670   0.7214 -0.6576000 0.9861000 
1 1 1    1   11  107 o   2.7490   0.5410   2.9580   0.7002   2.5390   0.8248 0.4192000 1.082000 
1 1 1    1   11  108 f   1.8740   0.5316   2.0330   0.7578   1.7160   0.7458 0.3163000 1.063000 
1 1 1    1   11  109 o   3.8380   0.4117   3.8310   0.6061   3.8450   0.5573 -0.1348000E-01 0.8233000 
1 1 1    1   11  110 o   2.0860   0.5347   1.8210   0.7560   2.3510   0.7564 -0.5300000 1.069000 
1 1 1    1   13    0 o   6.5550   0.4581   6.5550   0.4581   6.5550   0.4581 0.000000 0.000000 
1 1 1    1   13    1 o   15.450   0.2174   15.030   0.3077   15.860   0.3074 -0.8296000 0.4349000 
1 1 1    1   13    2 o   17.690   0.2139   17.690   0.3006   17.700   0.3045 -0.1118000E-01 0.4278000 
1 1 1    1   13    3 o   9.7920   0.2477   9.8070   0.3370   9.7770   0.3631 0.3084000E-01 0.4954000 
1 1 1    1   13    4 o   8.7480   0.2690   8.6060   0.3606   8.8900   0.3992 -0.2838000 0.5380000 
1 1 1    1   13    5 o   14.660   0.2553   14.520   0.2503   14.800   0.4451 -0.2816000 0.5107000 
1 1 1    1   13    6 o   7.3170   0.3794   7.2900   0.3458   7.3450   0.6755 -0.5476000E-01 0.7588000 
1 1 1    1   13    7 o   8.9610   0.2455   9.0030   0.3032   8.9190   0.3861 0.8420000E-01 0.4909000 
1 1 1    1   13    8 o   10.420   0.2213   10.430   0.2885   10.420   0.3356 0.5267000E-02 0.4426000 
1 1 1    1   13    9 o   17.710   0.1922   17.610   0.2448   17.810   0.2962 -0.1988000 0.3843000 
1 1 1    1   13   10 o   14.650   0.2002   14.490   0.2497   14.820   0.3131 -0.3346000 0.4004000 
1 1 1    1   13   11 f   26.040   0.2074   25.900   0.2628   26.190   0.3209 -0.2962000 0.4147000 
1 1 1    1   13   12 o   21.650   0.2179   21.870   0.3106   21.430   0.3058 0.4480000 0.4359000 
1 1 1    1   13   13 o   11.620   0.2264   11.360   0.3238   11.870   0.3165 -0.5008000 0.4528000 
1 1 1    1   13   14 o   22.010   0.2162   22.270   0.3053   21.750   0.3062 0.5126000 0.4324000 
1 1 1    1   13   15 o   5.1830   0.3793   5.8110   0.4813   4.5560   0.5864 1.255000 0.7586000 
1 1 1    1   13   16 o   11.870   0.2256   12.120   0.3184   11.630   0.3197 0.4851000 0.4512000 
1 1 1    1   13   17 o   3.6440   0.5382   2.8640   0.8708   4.4240   0.6328 -1.560000 1.076000 
1 1 1    1   13   18 o   10.900   0.2390   10.950   0.3442   10.850   0.3318 0.9222000E-01 0.4780000 
1 1 1    1   13   19 o   14.590   0.2208   14.490   0.3209   14.680   0.3035 -0.1921000 0.4416000 
1 1 1    1   13   20 o   11.590   0.2376   11.420   0.3403   11.760   0.3317 -0.3414000 0.4753000 
1 1 1    1   13   21 o   13.480   0.2262   13.860   0.3129   13.090   0.3267 0.7620000 0.4524000 
1 1 1    1   13   22 o   13.110   0.2268   13.080   0.3246   13.140   0.3168 -0.5642000E-01 0.4535000 
1 1 1    1   13   23 o   12.060   0.2328   12.350   0.3317   11.770   0.3268 0.5848000 0.4656000 
1 1 1    1   13   24 o   1.5980   0.5157   1.4610   0.6882   1.7340   0.7682 -0.2734000 1.031000 
1 1 1    1   13   25 o   6.6420   0.3262   6.4290   0.4670   6.8550   0.4556 -0.4264000 0.6524000 
1 1 1    1   13   26 o   11.210   0.2379   11.190   0.3335   11.230   0.3394 -0.4363000E-01 0.4758000 
1 1 1    1   13   27 o   18.650   0.2148   18.180   0.3065   19.120   0.3010 -0.9386000 0.4296000 
1 1 1    1   13   28 o   9.0330   0.2611   9.1720   0.3738   8.8930   0.3647 0.2789000 0.5222000 
1 1 1    1   13   29 o   4.9740   0.4168   5.2450   0.5810   4.7030   0.5978 0.5415000 0.8336000 
1 1 1    1   13   30 f   13.270   0.2268   13.760   0.3230   12.790   0.3186 0.9743000 0.4537000 
1 1 1    1   13   31 o   16.740   0.2145   16.980   0.3050   16.500   0.3018 0.4811000 0.4291000 
1 1 1    1   13   32 o   20.600   0.2194   20.470   0.3082   20.730   0.3124 -0.2628000 0.4388000 
1 1 1    1   13   33 f   24.640   0.2297   24.920   0.3277   24.360   0.3219 0.5571000 0.4594000 
1 1 1    1   13   34 o   9.5830   0.2687   9.6990   0.3818   9.4660   0.3782 0.2329000 0.5374000 
1 1 1    1   13   35 f   32.660   0.2563   32.730   0.3634   32.590   0.3616 0.1424000 0.5126000 
1 1 1    1   13   36 o   6.9350   0.3266   6.6690   0.4807   7.2010   0.4422 -0.5320000 0.6531000 
1 1 1    1   13   37 o   17.960   0.2222   17.900   0.3189   18.010   0.3094 -0.1118000 0.4444000 
1 1 1    1   13   38 o   18.130   0.2203   18.210   0.3113   18.040   0.3119 0.1710000 0.4407000 
1 1 1    1   13   39 o   24.850   0.2314   24.800   0.3265   24.910   0.3280 -0.1159000 0.4628000 
1 1 1    1   13   40 o   14.960   0.2251   14.860   0.3201   15.060   0.3167 -0.1950000 0.4503000 
1 1 1    1   13   41 o   6.0700   0.3714   5.8740   0.5407   6.2660   0.5092 -0.3921000 0.7427000 
1 1 1    1   13   42 o   7.9510   0.2972   7.9400   0.4262   7.9620   0.4144 -0.2217000E-01 0.5944000 
1 1 1    1   13   43 o   20.980   0.2251   21.180   0.3233   20.780   0.3133 0.4031000 0.4502000 
1 1 1    1   13   44 o   6.3280   0.4114   7.1830   0.5998   5.4730   0.5633 1.710000 0.8229000 
1 1 1    1   13   45 o   3.9030   0.5866   2.6740   1.0160   5.1310   0.5866 -2.457000 1.173000 
1 1 1    1   13   46 o   20.490   0.2943   21.010   0.4241   19.970   0.4081 1.037000 0.5885000 
1 1 1    1   13   47 f   13.290   0.2723   13.580   0.3370   13.000   0.4279 0.5843000 0.5446000 
1 1 1    1   13   48 o   4.6350   0.5365   4.7970   0.6569   4.4730   0.8485 0.3248000 1.073000 
1 1 1    1   13   49 o   6.2340   0.3817   6.7290   0.4952   5.7400   0.5810 0.9886000 0.7634000 
1 1 1    1   13   50 o   13.720   0.3292   13.790   0.3417   13.660   0.5629 0.1313000 0.6585000 
1 1 1    1   13   51 o   14.180   0.3220   13.640   0.3379   14.710   0.5482 -1.070000 0.6440000 
1 1 1    1   13   52 o   18.510   0.3608   17.920   0.5054   19.100   0.5150 -1.180000 0.7216000 
1 1 1    1   13   53 o   11.070   0.3519   11.110   0.5990   11.020   0.3696 0.8964000E-01 0.7038000 
1 1 1    1   13   54 o   5.0770   0.6431   5.0270   1.1140   5.1280   0.6438 -0.1010000 1.286000 
1 1 1    1   13   55 o   12.270   0.3464   11.800   0.5996   12.730   0.3470 -0.9228000 0.6928000 
1 1 1    1   13   56 o   6.5840   0.3757   6.5600   0.5479   6.6090   0.5142 -0.4837000E-01 0.7513000 
1 1 1    1   13   57 o   22.120   0.2331   21.900   0.3303   22.350   0.3290 -0.4552000 0.4662000 
1 1 1    1   13   58 o   4.4660   0.5457   4.3850   0.8091   4.5470   0.7323 -0.1612000 1.091000 
1 1 1    1   13   59 o   14.050   0.2418   14.130   0.3428   13.970   0.3410 0.1600000 0.4835000 
1 1 1    1   13   60 o   2.7070   0.6861   2.9230   1.0010   2.4920   0.9390 0.4315000 1.372000 
1 1 1    1   13   61 o   17.210   0.1813   17.380   0.2532   17.040   0.2596 0.3410000 0.3626000 
1 1 1    1   13   62 o   17.590   0.1840   17.580   0.2610   17.590   0.2594 -0.8787000E-02 0.3680000 
1 1 1    1   13   63 o   11.320   0.2138   11.270   0.3041   11.370   0.3006 -0.1011000 0.4276000 
1 1 1    1   13   64 o   7.8850   0.2908   7.4380   0.4115   8.3330   0.4109 -0.8943000 0.5815000 
1 1 1    1   13   65 o   18.360   0.2193   18.250   0.2674   18.470   0.3477 -0.2221000 0.4386000 
1 1 1    1   13   66 o   17.220   0.3275   17.330   0.5962   17.120   0.2713 0.2117000 0.6550000 
1 1 1    1   13   67 f   17.310   0.3310   17.360   0.6010   17.260   0.2777 0.9693000E-01 0.6620000 
1 1 1    1   13   68 o   30.410   0.2374   30.290   0.3714   30.540   0.2959 -0.2461000 0.4748000 
1 1 1    1   13   69 o   8.3600   0.2753   8.0810   0.4078   8.6390   0.3700 -0.5583000 0.5507000 
1 1 1    1   13   70 o   3.4760   0.5764   3.1440   0.8566   3.8070   0.7715 -0.6624000 1.153000 
1 1 1    1   13   71 o   3.5270   0.5932   3.8360   0.7855   3.2170   0.8892 0.6184000 1.186000 
1 1 1    1   13   72 o   15.810   0.2008   15.810   0.2864   15.810   0.2816 -0.2380000E-02 0.4016000 
1 1 1    1   13   73 f   12.150   0.2220   11.960   0.3160   12.350   0.3120 -0.3899000 0.4441000 
1 1 1    1   13   74 o   13.240   0.2194   13.570   0.3057   12.900   0.3148 0.6751000 0.4388000 
1 1 1    1   13   75 o   18.770   0.2002   19.180   0.2821   18.360   0.2843 0.8169000 0.4005000 
1 1 1    1   13   76 o   7.2670   0.3210   7.5010   0.4568   7.0340   0.4512 0.4666000 0.6421000 
1 1 1    1   13   77 o   3.5400   0.6219   3.9950   0.8201   3.0850   0.9353 0.9100000 1.244000 
1 1 1    1   13   78 o   20.120   0.2336   20.510   0.3099   19.730   0.3496 0.7745000 0.4672000 
1 1 1    1   13   79 o   14.820   0.2922   14.420   0.3998   15.220   0.4262 -0.8033000 0.5844000 
1 1 1    1   13   80 o   13.100   0.2311   12.800   0.3207   13.410   0.3329 -0.6054000 0.4623000 
1 1 1    1   13   81 o   5.7570   0.4727   5.6880   0.5528   5.8260   0.7671 -0.1379000 0.9455000 
1 1 1    1   13   82 o   7.1650   0.3687   6.8030   0.4839   7.5270   0.5565 -0.7245000 0.7375000 
1 1 1    1   13   83 o   5.2650   0.4907   4.3950   0.7512   6.1360   0.6315 -1.741000 0.9814000 
1 1 1    1   13   84 o   5.4690   0.4027   5.2240   0.5993   5.7130   0.5379 -0.4891000 0.8053000 
1 1 1    1   13   85 o   2.5150   0.6530   2.2030   0.9249   2.8260   0.9220 -0.6233000 1.306000 
1 1 1    1   13   86 o   6.1090   0.4056   5.8980   0.6454   6.3200   0.4913 -0.4220000 0.8112000 
1 1 1    1   13   87 o   7.7520   0.2906   7.6850   0.4081   7.8200   0.4138 -0.1358000 0.5812000 
1 1 1    1   13   88 o   11.150   0.2371   11.290   0.3512   11.010   0.3185 0.2812000 0.4742000 
1 1 1    1   13   89 o   2.7070   0.6239   2.7480   0.8907   2.6660   0.8739 0.8275000E-01 1.248000 
1 1 1    1   13   90 o   2.6390   0.6065   2.9840   0.8481   2.2930   0.8674 0.6917000 1.213000 
1 1 1    1   13   91 o   2.4900   0.6566   2.5030   0.8534   2.4770   0.9981 0.2624000E-01 1.313000 
1 1 1    1   13   92 o   3.6160   0.6133   3.5590   0.7514   3.6730   0.9695 -0.1137000 1.227000 
1 1 1    1   13   93 o   8.5770   0.3044   8.8610   0.3534   8.2920   0.4958 0.5688000 0.6089000 
1 1 1    1   13   94 o   3.6260   0.5190   3.8430   0.6752   3.4090   0.7885 0.4345000 1.038000 
1 1 1    1   13   95 o   4.0440   0.4745   4.4980   0.5792   3.5900   0.7517 0.9079000 0.9490000 
1 1 1    1   13   96 f   5.8150   0.3344   5.2450   0.5158   6.3860   0.4257 -1.141000 0.6688000 
1 1 1    1   13   97 o   3.0760   0.5760   2.8990   0.8340   3.2530   0.7949 -0.3549000 1.152000 
1 1 1    1   13   98 o   5.0390   0.4644   4.4860   0.7833   5.5920   0.4990 -1.107000 0.9287000 
1 1 1    1   13   99 o   4.7350   0.4739   5.4390   0.6538   4.0310   0.6861 1.408000 0.9477000 
1 1 1    1   13  100 o   3.9970   0.4819   3.1240   0.7930   4.8710   0.5478 -1.748000 0.9638000 
1 1 1    1   13  101 o   4.9880   0.3936   5.8600   0.4681   4.1160   0.6329 1.744000 0.7872000 
1 1 1    1   13  102 o   4.0300   0.4773   4.8180   0.5536   3.2420   0.7776 1.577000 0.9545000 
1 1 1    1   13  103 o   5.7170   0.3430   5.6770   0.4958   5.7560   0.4740 -0.7910000E-01 0.6859000 
1 1 1    1   13  104 o   3.2580   0.5875   3.4250   0.8558   3.0910   0.8051 0.3340000 1.175000 
1 1 1    1   13  105 o   7.6050   0.2938   8.2310   0.4172   6.9780   0.4138 1.252000 0.5876000 
1 1 1    1   13  106 o   5.2250   0.3732   5.3860   0.5066   5.0630   0.5480 0.3225000 0.7463000 
1 1 1    1   13  107 o   6.8070   0.4891   6.6920   0.6944   6.9210   0.6889 -0.2290000 0.9782000 
1 1 1    1   15    0 o   5.6720   0.4781   5.6720   0.4781   5.6720   0.4781 0.000000 0.000000 
1 1 1    1   15    1 o   14.880   0.1962   15.080   0.2761   14.670   0.2789 0.4143000 0.3925000 
1 1 1    1   15    2 o   7.4950   0.3094   6.9220   0.4246   8.0680   0.4502 -1.145000 0.6188000 
1 1 1    1   15    3 o   3.9630   0.5197   3.4340   0.7454   4.4920   0.7243 -1.057000 1.039000 
1 1 1    1   15    4 o   7.7900   0.2967   7.7590   0.3730   7.8210   0.4615 -0.6210000E-01 0.5934000 
1 1 1    1   15    5 o   7.9420   0.2673   7.7840   0.3850   8.1000   0.3710 -0.3160000 0.5346000 
1 1 1    1   15    6 o   3.0850   0.5582   3.3750   0.7327   2.7950   0.8425 0.5800000 1.116000 
1 1 1    1   15    7 o   13.750   0.2015   13.640   0.2883   13.850   0.2815 -0.2162000 0.4029000 
1 1 1    1   15    8 o   20.520   0.1917   20.300   0.2699   20.740   0.2723 -0.4367000 0.3834000 
1 1 1    1   15    9 o   25.130   0.2170   25.270   0.2767   24.990   0.3343 0.2801000 0.4339000 
1 1 1    1   15   10 f   5.8420   0.3729   6.3830   0.4374   5.3010   0.6040 1.082000 0.7457000 
1 1 1    1   15   11 o   7.0870   0.3196   6.8810   0.4313   7.2940   0.4716 -0.4125000 0.6391000 
1 1 1    1   15   12 o   4.8540   0.4682   4.8470   0.5747   4.8600   0.7393 -0.1312000E-01 0.9364000 
1 1 1    1   15   13 o   16.490   0.2198   16.210   0.2744   16.760   0.3434 -0.5544000 0.4396000 
1 1 1    1   15   14 o   23.840   0.2197   23.490   0.2765   24.190   0.3415 -0.7081000 0.4394000 
1 1 1    1   15   15 o   17.830   0.2397   17.410   0.3422   18.250   0.3357 -0.8462000 0.4793000 
1 1 1    1   15   16 o   8.8160   0.3172   9.0230   0.4574   8.6090   0.4397 0.4131000 0.6345000 
1 1 1    1   15   17 o   12.300   0.2605   12.130   0.3727   12.480   0.3641 -0.3437000 0.5210000 
1 1 1    1   15   18 o   9.8950   0.2939   9.8840   0.4221   9.9050   0.4091 -0.2098000E-01 0.5879000 
1 1 1    1   15   19 o   20.210   0.2384   20.450   0.3354   19.980   0.3390 0.4633000 0.4769000 
1 1 1    1   15   20 o   20.670   0.2370   20.560   0.3354   20.780   0.3351 -0.2206000 0.4741000 
1 1 1    1   15   21 o   8.8430   0.3073   8.8990   0.4354   8.7860   0.4338 0.1132000 0.6146000 
1 1 1    1   15   22 o   9.5340   0.2976   9.4700   0.4321   9.5980   0.4094 -0.1282000 0.5952000 
1 1 1    1   15   23 f   5.2550   0.4762   5.2290   0.6791   5.2810   0.6676 -0.5155000E-01 0.9523000 
1 1 1    1   15   24 o   7.2920   0.3716   7.8580   0.4874   6.7260   0.5610 1.132000 0.7431000 
1 1 1    1   15   25 f   44.900   0.3220   44.690   0.4546   45.110   0.4562 -0.4215000 0.6440000 
1 1 1    1   15   26 o   21.560   0.2419   21.530   0.3399   21.590   0.3442 -0.5251000E-01 0.4837000 
1 1 1    1   15   27 o   6.6680   0.3889   7.1710   0.5159   6.1660   0.5821 1.005000 0.7778000 
1 1 1    1   15   28 o   18.640   0.2391   18.150   0.3380   19.120   0.3383 -0.9701000 0.4782000 
1 1 1    1   15   29 o   16.910   0.2416   16.850   0.3452   16.970   0.3381 -0.1228000 0.4832000 
1 1 1    1   15   30 o   11.490   0.2803   11.280   0.4054   11.700   0.3874 -0.4133000 0.5607000 
1 1 1    1   15   31 o   14.430   0.2480   14.410   0.3576   14.450   0.3438 -0.4836000E-01 0.4960000 
1 1 1    1   15   32 o   6.7300   0.4599   6.6520   0.7328   6.8080   0.5560 -0.1559000 0.9198000 
1 1 1    1   15   33 o   13.800   0.3325   13.700   0.4824   13.910   0.4576 -0.2037000 0.6649000 
1 1 1    1   15   34 o   28.990   0.3493   29.380   0.5009   28.600   0.4869 0.7794000 0.6986000 
1 1 1    1   15   35 o   12.930   0.3437   12.980   0.4993   12.870   0.4724 0.1112000 0.6873000 
1 1 1    1   15   36 f   17.150   0.2857   17.270   0.3452   17.030   0.4552 0.2440000 0.5713000 
1 1 1    1   15   37 o   16.890   0.2454   16.740   0.3468   17.040   0.3473 -0.2988000 0.4908000 
1 1 1    1   15   38 o   18.050   0.2427   18.020   0.3450   18.080   0.3415 -0.6475000E-01 0.4855000 
1 1 1    1   15   39 o   4.9810   0.5468   5.8990   0.6677   4.0640   0.8660 1.835000 1.094000 
1 1 1    1   15   40 o   14.390   0.3413   14.310   0.3688   14.460   0.5745 -0.1457000 0.6827000 
1 1 1    1   15   41 o   13.380   0.4144   13.600   0.5737   13.150   0.5981 0.4496000 0.8288000 
1 1 1    1   15   42 o   7.1940   0.6742   6.9100   1.0170   7.4770   0.8851 -0.5667000 1.348000 
1 1 1    1   15   43 o   16.430   0.3229   16.400   0.5399   16.460   0.3543 -0.6489000E-01 0.6458000 
1 1 1    1   15   44 o   12.610   0.3550   12.600   0.5988   12.620   0.3817 -0.2944000E-01 0.7101000 
1 1 1    1   15   45 o   19.870   0.2451   19.670   0.3474   20.070   0.3459 -0.4026000 0.4902000 
1 1 1    1   15   46 o   11.450   0.2855   11.510   0.4074   11.390   0.4001 0.1180000 0.5710000 
1 1 1    1   15   47 o   14.530   0.2658   14.070   0.3834   14.990   0.3684 -0.9249000 0.5317000 
1 1 1    1   15   48 o   23.540   0.2513   23.510   0.3594   23.580   0.3512 -0.6888000E-01 0.5025000 
1 1 1    1   15   49 o   13.410   0.2787   13.280   0.4038   13.530   0.3841 -0.2521000 0.5573000 
1 1 1    1   15   50 o   16.530   0.2618   16.290   0.3800   16.770   0.3602 -0.4827000 0.5236000 
1 1 1    1   15   51 o   19.550   0.2584   19.720   0.3648   19.380   0.3661 0.3445000 0.5168000 
1 1 1    1   15   52 o   2.1250   0.6582   1.9030   0.8774   2.3480   0.9814 -0.4454000 1.316000 
1 1 1    1   15   53 o   13.620   0.2784   13.700   0.3975   13.530   0.3900 0.1784000 0.5569000 
1 1 1    1   15   54 o   8.8650   0.3573   9.0730   0.5069   8.6580   0.5036 0.4143000 0.7146000 
1 1 1    1   15   55 o   8.9030   0.3645   8.9320   0.5162   8.8740   0.5146 0.5807000E-01 0.7289000 
1 1 1    1   15   56 o   12.680   0.2960   12.460   0.4219   12.900   0.4153 -0.4392000 0.5920000 
1 1 1    1   15   57 o   3.3950   0.7515   3.2900   1.0850   3.5010   1.0400 -0.2106000 1.503000 
1 1 1    1   15   58 o   5.6720   0.5564   5.5440   0.8399   5.7990   0.7299 -0.2549000 1.113000 
1 1 1    1   15   59 o   34.060   0.2839   34.070   0.4029   34.040   0.4001 0.3054000E-01 0.5678000 
1 1 1    1   15   60 f   19.620   0.2656   19.910   0.3790   19.330   0.3722 0.5821000 0.5312000 
1 1 1    1   15   61 o   13.160   0.3029   13.250   0.4350   13.070   0.4215 0.1797000 0.6057000 
1 1 1    1   15   62 f   7.4670   0.4491   6.9500   0.6881   7.9850   0.5773 -1.034000 0.8982000 
1 1 1    1   15   63 o   4.9240   0.6672   5.4550   0.8583   4.3930   1.0220 1.062000 1.334000 
1 1 1    1   15   64 o   15.620   0.2943   15.170   0.4259   16.070   0.4064 -0.8986000 0.5887000 
1 1 1    1   15   65 o   11.490   0.3390   10.830   0.4879   12.150   0.4708 -1.318000 0.6780000 
1 1 1    1   15   66 o   3.9490   0.7481   4.8480   1.0040   3.0500   1.1090 1.798000 1.496000 
1 1 1    1   15   67 o   13.810   0.2838   13.610   0.4523   14.020   0.3429 -0.4006000 0.5676000 
1 1 1    1   15   68 o   9.2340   0.2820   9.0030   0.3941   9.4640   0.4034 -0.4618000 0.5639000 
1 1 1    1   15   69 o   11.900   0.2995   11.780   0.4915   12.030   0.3425 -0.2564000 0.5991000 
1 1 1    1   15   70 o   11.140   0.3095   11.500   0.5021   10.780   0.3619 0.7210000 0.6189000 
1 1 1    1   15   71 o   4.2520   0.6133   4.0620   0.9570   4.4420   0.7673 -0.3795000 1.227000 
1 1 1    1   15   72 o   8.4830   0.3172   8.0980   0.4538   8.8670   0.4434 -0.7689000 0.6344000 
1 1 1    1   15   73 o   7.4670   0.3503   7.7710   0.4616   7.1630   0.5269 0.6081000 0.7005000 
1 1 1    1   15   74 o   15.740   0.2491   15.640   0.3040   15.840   0.3948 -0.2004000 0.4983000 
1 1 1    1   15   75 o   5.4150   0.5156   5.6550   0.6200   5.1740   0.8240 0.4817000 1.031000 
1 1 1    1   15   76 o   4.3080   0.6070   3.7370   0.8616   4.8790   0.8552 -1.142000 1.214000 
1 1 1    1   15   77 o   9.1600   0.3425   9.7530   0.5446   8.5680   0.4154 1.185000 0.6849000 
1 1 1    1   15   78 o   8.2160   0.3425   8.1750   0.5401   8.2570   0.4212 -0.8249000E-01 0.6849000 
1 1 1    1   15   79 o   4.6620   0.5842   5.5830   0.8196   3.7410   0.8327 1.842000 1.168000 
1 1 1    1   15   80 o   6.7250   0.3701   6.8040   0.5413   6.6470   0.5048 0.1572000 0.7401000 
1 1 1    1   15   81 o   8.7180   0.3576   8.2180   0.4273   9.2170   0.5735 -0.9985000 0.7152000 
1 1 1    1   15   82 o   4.1780   0.6178   4.7680   0.7344   3.5870   0.9938 1.181000 1.236000 
1 1 1    1   15   83 o   2.3240   0.6425   2.2560   0.9122   2.3920   0.9049 -0.1363000 1.285000 
1 1 1    1   15   84 f   2.3890   0.6396   2.6020   0.9405   2.1750   0.8670 0.4270000 1.279000 
1 1 1    1   15   85 o   5.7290   0.3813   6.1060   0.4923   5.3530   0.5823 0.7536000 0.7626000 
1 1 1    1   15   86 o   7.3610   0.3588   7.7830   0.4032   6.9400   0.5937 0.8424000 0.7177000 
1 1 1    1   15   87 o   4.3350   0.5724   4.8680   0.5897   3.8010   0.9813 1.067000 1.145000 
1 1 1    1   15   88 o   5.3120   0.4655   4.4460   0.6664   6.1790   0.6502 -1.733000 0.9311000 
1 1 1    1   15   90 o   4.6540   0.4346   4.5430   0.6186   4.7650   0.6107 -0.2219000 0.8693000 
1 1 1    1   15   91 o   4.8930   0.4139   4.6690   0.6091   5.1170   0.5605 -0.4475000 0.8277000 
1 1 1    1   15   92 o   6.0640   0.3536   5.7790   0.5312   6.3500   0.4669 -0.5714000 0.7072000 
1 1 1    1   15   93 o   1.4260   0.4899   1.5900   0.7596   1.2620   0.6190 0.3286000 0.9799000 
1 1 1    1   15   94 o   6.4100   0.3706   6.4930   0.5785   6.3270   0.4635 0.1666000 0.7413000 
1 1 1    1   15   95 f   7.7140   0.3451   7.1770   0.5339   8.2510   0.4375 -1.075000 0.6903000 
1 1 1    1   15   96 o   3.5750   0.5499   3.9250   0.7199   3.2260   0.8316 0.6990000 1.100000 
1 1 1    1   15   97 f   2.7570   0.5988   2.8820   0.8367   2.6320   0.8568 0.2508000 1.198000 
1 1 1    1   15   98 o   3.1880   0.5881   3.9120   0.8021   2.4640   0.8603 1.449000 1.176000 
1 1 1    1   15   99 o   2.5490   0.5482   1.6390   0.7643   3.4580   0.7861 -1.818000 1.096000 
1 1 1    1   15  100 o   4.6040   0.4644   5.1950   0.6181   4.0140   0.6932 1.181000 0.9288000 
1 1 1    1   15  101 o   3.5280   0.5609   3.0500   0.8133   4.0060   0.7728 -0.9554000 1.122000 
1 1 1    1   15  102 o   6.9810   0.3220   6.6830   0.4376   7.2780   0.4726 -0.5950000 0.6441000 
1 1 1    1   15  103 o   2.1230   0.6483   2.1780   0.8957   2.0670   0.9374 0.1111000 1.297000 
1 1 1    1   17    0 o   6.9050   0.5186   6.9050   0.5186   6.9050   0.5186 0.000000 0.000000 
1 1 1    1   17    1 o   7.2120   0.3891   6.8620   0.5245   7.5630   0.5749 -0.7013000 0.7782000 
1 1 1    1   17    2 o   26.920   0.2388   26.830   0.3050   27.010   0.3676 -0.1778000 0.4776000 
1 1 1    1   17    3 o   13.260   0.2570   13.300   0.3372   13.220   0.3880 0.8069000E-01 0.5140000 
1 1 1    1   17    4 f   12.630   0.2615   12.420   0.3452   12.840   0.3928 -0.4194000 0.5229000 
1 1 1    1   17    5 o   13.620   0.2321   13.930   0.3285   13.320   0.3281 0.6037000 0.4642000 
1 1 1    1   17    6 o   10.760   0.2584   10.870   0.3733   10.650   0.3573 0.2190000 0.5168000 
1 1 1    1   17    7 o   14.230   0.2264   14.260   0.3266   14.210   0.3136 0.5389000E-01 0.4528000 
1 1 1    1   17    8 o   20.840   0.2092   20.720   0.2971   20.970   0.2945 -0.2510000 0.4183000 
1 1 1    1   17    9 o   8.6270   0.3001   8.1430   0.4439   9.1120   0.4038 -0.9690000 0.6001000 
1 1 1    1   17   10 o   11.260   0.2530   11.430   0.3553   11.090   0.3603 0.3399000 0.5060000 
1 1 1    1   17   11 o   11.860   0.2655   11.870   0.3523   11.850   0.3973 0.1701000E-01 0.5310000 
1 1 1    1   17   12 o   6.4350   0.5100   6.5000   0.5170   6.3690   0.8792 0.1318000 1.020000 
1 1 1    1   17   13 o   12.030   0.3348   12.250   0.3481   11.820   0.5720 0.4317000 0.6696000 
1 1 1    1   17   14 o   12.270   0.3869   12.120   0.5636   12.420   0.5301 -0.3071000 0.7738000 
1 1 1    1   17   15 f   2.2830   0.6995   1.8600   0.8667   2.7060   1.0980 -0.8460000 1.399000 
1 1 1    1   17   16 o   11.910   0.3386   12.070   0.4132   11.740   0.5366 0.3290000 0.6773000 
1 1 1    1   17   17 o   5.0230   0.7532   4.0710   1.1670   5.9760   0.9523 -1.905000 1.506000 
1 1 1    1   17   18 o   8.1360   0.4987   7.6740   0.7571   8.5980   0.6492 -0.9232000 0.9973000 
1 1 1    1   17   19 o   16.630   0.3129   16.600   0.5012   16.670   0.3747 -0.6921000E-01 0.6258000 
1 1 1    1   17   20 o   7.8480   0.3990   8.1650   0.5519   7.5320   0.5763 0.6325000 0.7979000 
1 1 1    1   17   21 o   21.790   0.2565   21.730   0.3631   21.840   0.3624 -0.1178000 0.5130000 
1 1 1    1   17   22 o   13.400   0.2881   13.210   0.4140   13.590   0.4008 -0.3797000 0.5762000 
1 1 1    1   17   23 o   15.420   0.2708   15.110   0.3859   15.730   0.3802 -0.6256000 0.5417000 
1 1 1    1   17   24 o   19.810   0.2669   19.610   0.3822   20.020   0.3727 -0.4141000 0.5338000 
1 1 1    1   17   25 o   10.780   0.5160   10.150   0.7555   11.420   0.7029 -1.270000 1.032000 
1 1 1    1   17   26 o   8.5750   0.6115   8.3830   0.8180   8.7680   0.9091 -0.3850000 1.223000 
1 1 1    1   17   27 o   7.0020   0.6973   7.4280   0.9023   6.5770   1.0630 0.8513000 1.395000 
1 1 1    1   17   28 o   9.7930   0.5661   9.8810   0.8065   9.7050   0.7947 0.1762000 1.132000 
1 1 1    1   17   29 o   16.750   0.4253   16.650   0.5755   16.850   0.6264 -0.2012000 0.8507000 
1 1 1    1   17   30 o   33.090   0.2848   32.570   0.4004   33.610   0.4053 -1.043000 0.5697000 
1 1 1    1   17   31 o   13.440   0.2910   13.340   0.4119   13.540   0.4111 -0.1905000 0.5819000 
1 1 1    1   17   32 o   29.310   0.2723   29.320   0.3851   29.310   0.3851 0.7481000E-02 0.5446000 
1 1 1    1   17   33 o   16.690   0.2680   16.560   0.3831   16.810   0.3750 -0.2509000 0.5361000 
1 1 1    1   17   34 o   9.0020   0.3804   8.5640   0.5658   9.4390   0.5088 -0.8748000 0.7609000 
1 1 1    1   17   35 o   11.900   0.3174   12.040   0.4352   11.760   0.4622 0.2804000 0.6348000 
1 1 1    1   17   36 o   5.3970   0.5868   5.2890   0.8506   5.5050   0.8086 -0.2156000 1.174000 
1 1 1    1   17   37 o   15.620   0.2831   15.740   0.4021   15.510   0.3987 0.2369000 0.5663000 
1 1 1    1   17   38 o   27.720   0.2736   27.820   0.3856   27.610   0.3883 0.2088000 0.5472000 
1 1 1    1   17   39 o   13.180   0.3020   12.850   0.4309   13.520   0.4233 -0.6673000 0.6041000 
1 1 1    1   17   40 o   15.240   0.2896   15.210   0.4112   15.280   0.4080 -0.7485000E-01 0.5792000 
1 1 1    1   17   41 o   5.4800   0.6175   5.8050   0.8144   5.1540   0.9285 0.6512000 1.235000 
1 1 1    1   17   42 o   10.670   0.3561   10.530   0.4951   10.800   0.5121 -0.2706000 0.7123000 
1 1 1    1   17   43 o   9.3950   0.3882   9.7820   0.5571   9.0090   0.5408 0.7738000 0.7764000 
1 1 1    1   17   44 f   22.110   0.2699   22.310   0.3857   21.910   0.3777 0.3969000 0.5398000 
1 1 1    1   17   45 o   14.930   0.2961   15.360   0.4220   14.500   0.4155 0.8661000 0.5922000 
1 1 1    1   17   46 o   8.5640   0.4216   8.9750   0.5859   8.1530   0.6064 0.8218000 0.8432000 
1 1 1    1   17   47 f   15.760   0.2981   16.280   0.4136   15.250   0.4295 1.036000 0.5962000 
1 1 1    1   17   48 o   8.7230   0.4238   8.6420   0.6189   8.8030   0.5792 -0.1606000 0.8476000 
1 1 1    1   17   49 o   15.380   0.3059   15.360   0.4415   15.410   0.4236 -0.4660000E-01 0.6119000 
1 1 1    1   17   50 o   18.280   0.2939   18.170   0.4191   18.390   0.4121 -0.2255000 0.5878000 
1 1 1    1   17   51 o   13.290   0.3292   13.010   0.4858   13.570   0.4443 -0.5572000 0.6583000 
1 1 1    1   17   52 o   9.0150   0.4201   9.0410   0.6060   8.9880   0.5821 0.5283000E-01 0.8402000 
1 1 1    1   17   53 o   15.060   0.3164   14.890   0.4625   15.240   0.4320 -0.3486000 0.6329000 
1 1 1    1   17   54 o   21.170   0.2891   20.810   0.4112   21.540   0.4064 -0.7302000 0.5781000 
1 1 1    1   17   55 o   14.560   0.3774   14.630   0.5857   14.500   0.4762 0.1273000 0.7549000 
1 1 1    1   17   56 o   16.620   0.3109   16.620   0.4399   16.630   0.4394 -0.1124000E-01 0.6218000 
1 1 1    1   17   57 o   11.500   0.3715   11.280   0.5358   11.730   0.5146 -0.4464000 0.7429000 
1 1 1    1   17   58 o   16.690   0.3091   16.330   0.4471   17.050   0.4270 -0.7205000 0.6182000 
1 1 1    1   17   59 o   2.9140   0.7931   2.3440   1.0460   3.4850   1.1930 -1.141000 1.586000 
1 1 1    1   17   60 o   5.1630   0.8026   4.0210   1.3610   6.3050   0.8518 -2.283000 1.605000 
1 1 1    1   17   61 o   12.410   0.4154   11.780   0.6758   13.030   0.4833 -1.246000 0.8309000 
1 1 1    1   17   62 o   6.5380   0.7470   7.9260   0.8617   5.1500   1.2210 2.776000 1.494000 
1 1 1    1   17   63 o   5.4060   0.7863   5.4930   1.0380   5.3200   1.1810 0.1729000 1.573000 
1 1 1    1   17   64 o   9.1180   0.4850   9.0370   0.6487   9.1990   0.7210 -0.1624000 0.9699000 
1 1 1    1   17   65 o   7.1010   0.5662   7.9390   0.7171   6.2630   0.8766 1.675000 1.132000 
1 1 1    1   17   66 o   5.3060   1.0350   5.2040   1.1300   5.4080   1.7340 -0.2048000 2.070000 
1 1 1    1   17   67 o   12.480   0.5331   13.320   0.5116   11.630   0.9354 1.692000 1.066000 
1 1 1    1   17   68 o   5.3280   1.1550   5.7000   1.6190   4.9550   1.6480 0.7448000 2.310000 
1 1 1    1   17   69 o   19.180   0.4066   19.110   0.6911   19.240   0.4285 -0.1317000 0.8131000 
1 1 1    1   17   70 o   5.0170   0.9769   5.7540   1.4770   4.2800   1.2790 1.474000 1.954000 
1 1 1    1   17   71 o   2.9290   0.7875   2.4910   1.0910   3.3670   1.1360 -0.8753000 1.575000 
1 1 1    1   17   72 o   4.1840   0.8656   3.5650   1.4080   4.8020   1.0070 -1.237000 1.731000 
1 1 1    1   17   73 o   6.8390   0.6727   7.2590   1.1080   6.4190   0.7630 0.8405000 1.345000 
1 1 1    1   17   74 f   3.5860   0.7361   3.9640   1.1360   3.2090   0.9365 0.7558000 1.472000 
1 1 1    1   17   75 o   8.1100   0.3063   8.1910   0.4342   8.0290   0.4322 0.1613000 0.6126000 
1 1 1    1   17   76 o   5.8440   0.4082   5.5690   0.6231   6.1180   0.5276 -0.5488000 0.8165000 
1 1 1    1   17   77 f   11.440   0.2829   11.010   0.4108   11.870   0.3891 -0.8548000 0.5658000 
1 1 1    1   17   78 o   3.3540   0.6258   3.3010   0.8897   3.4070   0.8802 -0.1065000 1.252000 
1 1 1    1   17   79 o   2.9780   0.6909   2.3690   0.8966   3.5860   1.0510 -1.218000 1.382000 
1 1 1    1   17   80 o   2.7290   0.6812   2.4640   0.9042   2.9940   1.0190 -0.5298000 1.362000 
1 1 1    1   17   81 o   5.5630   0.4688   5.4460   0.5449   5.6790   0.7630 -0.2335000 0.9376000 
1 1 1    1   17   82 o   3.5360   0.6179   3.1200   0.9493   3.9510   0.7913 -0.8302000 1.236000 
1 1 1    1   17   83 f   5.2940   0.4343   5.7940   0.5877   4.7940   0.6395 1.001000 0.8685000 
1 1 1    1   17   84 o   7.2340   0.3575   7.2450   0.4349   7.2230   0.5676 0.2282000E-01 0.7151000 
1 1 1    1   17   85 o   2.2570   0.6311   2.4800   0.8983   2.0330   0.8866 0.4471000 1.262000 
1 1 1    1   17   86 o   7.8370   0.2954   7.8590   0.4186   7.8150   0.4168 0.4352000E-01 0.5907000 
1 1 1    1   17   87 o   3.3560   0.6550   3.2240   1.0290   3.4880   0.8111 -0.2642000 1.310000 
1 1 1    1   17   88 o   1.9070   0.5885   1.8540   0.8461   1.9600   0.8181 -0.1058000 1.177000 
1 1 1    1   17   89 o   1.9820   0.6067   2.3810   0.9650   1.5830   0.7354 0.7979000 1.213000 
1 1 1    1   17   90 o   2.2540   0.5983   2.1880   0.8349   2.3200   0.8573 -0.1324000 1.197000 
1 1 1    1   17   91 o   4.3510   0.4621   3.7990   0.7246   4.9030   0.5735 -1.104000 0.9241000 
1 1 1    1   17   92 o   6.6270   0.3598   6.1710   0.5244   7.0820   0.4927 -0.9108000 0.7196000 
1 1 1    1   17   93 f   2.0550   0.5829   1.8350   0.7984   2.2740   0.8496 -0.4389000 1.166000 
1 1 1    1   17   94 f   2.2130   0.5837   1.6080   0.7318   2.8190   0.9096 -1.212000 1.167000 
1 1 1    1   17   95 o   3.1400   0.6084   2.9770   0.8107   3.3030   0.9075 -0.3266000 1.217000 
1 1 1    1   17   96 o   3.0670   0.6274   2.6590   0.8580   3.4750   0.9156 -0.8162000 1.255000 
1 1 1    1   17   97 f   2.5510   0.5626   3.3010   0.7749   1.8010   0.8158 1.500000 1.125000 
1 1 1    1   17   98 o   2.8360   0.6471   2.8910   0.8643   2.7800   0.9632 0.1108000 1.294000 
1 1 1    1   19    0 o   2.9950   1.2730   2.9950   1.2730   2.9950   1.2730 0.000000 0.000000 
1 1 1    1   19    1 f   14.110   0.3981   14.470   0.4306   13.740   0.6697 0.7290000 0.7962000 
1 1 1    1   19    2 o   5.4410   0.8136   5.3860   0.9747   5.4950   1.3030 -0.1096000 1.627000 
1 1 1    1   19    3 o   18.120   0.3989   18.120   0.3989  ?   ?       ?      ? 
1 1 1    1   19    4 o   17.000   0.4058   17.000   0.4058  ?   ?       ?      ? 
1 1 1    1   19    5 o   14.650   0.3652   14.650   0.3652  ?   ?       ?      ? 
1 1 1    1   19    6 o   13.820   0.3717   13.650   0.3766   13.990   0.6410 -0.3376000 0.7434000 
1 1 1    1   19    7 o   10.770   0.4512   11.090   0.4137   10.450   0.8021 0.6362000 0.9025000 
1 1 1    1   19    8 o   16.640   0.2786   16.250   0.3499   17.020   0.4338 -0.7655000 0.5573000 
1 1 1    1   19    9 o   17.870   0.2629   18.520   0.3312   17.210   0.4085 1.314000 0.5259000 
1 1 1    1   19   10 o   7.5490   0.4698   8.2000   0.6196   6.8990   0.7063 1.302000 0.9395000 
1 1 1    1   19   11 o   9.5780   0.4118   9.5940   0.6022   9.5620   0.5618 0.3244000E-01 0.8236000 
1 1 1    1   19   12 f   13.760   0.2868   14.010   0.3546   13.500   0.4508 0.5048000 0.5736000 
1 1 1    1   19   13 o   13.180   0.3045   13.040   0.3978   13.320   0.4613 -0.2787000 0.6091000 
1 1 1    1   19   14 o   6.6680   0.4813   5.9530   0.6765   7.3830   0.6848 -1.429000 0.9626000 
1 1 1    1   19   15 o   5.8530   0.6219   7.1590   0.5690   4.5460   1.1060 2.613000 1.244000 
1 1 1    1   19   16 o   17.320   0.2683   17.260   0.3405   17.370   0.4148 -0.1051000 0.5367000 
1 1 1    1   19   17 o   6.7470   0.4786   6.6630   0.5807   6.8310   0.7608 -0.1678000 0.9571000 
1 1 1    1   19   18 o   12.800   0.3103   12.650   0.4020   12.960   0.4727 -0.3091000 0.6205000 
1 1 1    1   19   19 o   15.400   0.2829   15.360   0.3541   15.450   0.4412 -0.9327000E-01 0.5657000 
1 1 1    1   19   20 o   12.000   0.3561   11.670   0.5252   12.330   0.4809 -0.6564000 0.7121000 
1 1 1    1   19   21 f   15.180   0.3214   15.190   0.4530   15.170   0.4560 0.2045000E-01 0.6427000 
1 1 1    1   19   22 o   13.000   0.3403   13.290   0.4918   12.700   0.4703 0.5887000 0.6805000 
1 1 1    1   19   23 o   4.8730   0.7068   6.1070   0.8196   3.6400   1.1520 2.467000 1.414000 
1 1 1    1   19   24 o   14.700   0.3170   15.120   0.4446   14.280   0.4519 0.8425000 0.6340000 
1 1 1    1   19   25 o   14.540   0.3249   14.380   0.4612   14.710   0.4578 -0.3301000 0.6499000 
1 1 1    1   19   26 o   4.7860   0.7608   5.0150   1.0640   4.5560   1.0880 0.4593000 1.522000 
1 1 1    1   19   27 o   10.620   0.3778   11.170   0.5163   10.060   0.5516 1.109000 0.7556000 
1 1 1    1   19   28 o   5.9170   0.6171   5.9330   0.8694   5.9000   0.8760 0.3326000E-01 1.234000 
1 1 1    1   19   29 o   6.8980   0.5620   6.6360   0.8393   7.1610   0.7478 -0.5244000 1.124000 
1 1 1    1   19   30 o   21.880   0.2878   21.890   0.4077   21.870   0.4062 0.1859000E-01 0.5756000 
1 1 1    1   19   31 o   9.7400   0.4134   9.8580   0.5860   9.6220   0.5833 0.2363000 0.8268000 
1 1 1    1   19   32 o   1.8480   0.6273   2.1770   0.9964   1.5200   0.7624 0.6570000 1.255000 
1 1 1    1   19   33 o   5.7000   0.6699   5.5980   0.9579   5.8020   0.9368 -0.2044000 1.340000 
1 1 1    1   19   34 o   6.9300   0.5889   5.6930   0.9574   8.1680   0.6861 -2.475000 1.178000 
1 1 1    1   19   35 o   15.090   0.3281   15.410   0.4625   14.780   0.4653 0.6348000 0.6561000 
1 1 1    1   19   36 o   7.1180   0.5430   7.5670   0.7171   6.6690   0.8155 0.8980000 1.086000 
1 1 1    1   19   37 o   10.630   0.3978   10.950   0.5592   10.300   0.5659 0.6419000 0.7956000 
1 1 1    1   19   38 o   16.710   0.3259   16.810   0.4609   16.620   0.4607 0.1878000 0.6517000 
1 1 1    1   19   39 o   19.420   0.2990   19.450   0.4259   19.390   0.4196 0.5570000E-01 0.5979000 
1 1 1    1   19   40 o   6.8080   0.5800   7.1340   0.7952   6.4820   0.8447 0.6526000 1.160000 
1 1 1    1   19   41 o   6.2680   0.6499   6.6620   0.8546   5.8750   0.9793 0.7878000 1.300000 
1 1 1    1   19   42 o   16.850   0.3299   17.020   0.4682   16.670   0.4648 0.3489000 0.6598000 
1 1 1    1   19   43 o   10.660   0.4233   10.990   0.5884   10.320   0.6086 0.6617000 0.8465000 
1 1 1    1   19   44 o   19.200   0.3169   19.240   0.4585   19.170   0.4374 0.6822000E-01 0.6337000 
1 1 1    1   19   45 o   8.3800   0.5115   8.6000   0.7330   8.1600   0.7137 0.4397000 1.023000 
1 1 1    1   19   46 o   3.2820   0.8514   3.8340   1.2650   2.7300   1.1400 1.104000 1.703000 
1 1 1    1   19   47 o   8.2760   0.5121   8.1530   0.7389   8.3980   0.7093 -0.2452000 1.024000 
1 1 1    1   19   48 o   17.640   0.3240   17.220   0.4688   18.070   0.4474 -0.8536000 0.6481000 
1 1 1    1   19   49 o   2.9780   0.8844   3.0830   1.3230   2.8730   1.1740 0.2106000 1.769000 
1 1 1    1   19   50 o   8.1330   0.6299   7.7800   1.0330   8.4860   0.7216 -0.7061000 1.260000 
1 1 1    1   19   51 o   10.220   0.5658   10.350   0.8236   10.100   0.7759 0.2408000 1.132000 
1 1 1    1   19   52 o   12.090   0.5021   11.910   0.7419   12.260   0.6767 -0.3471000 1.004000 
1 1 1    1   19   53 o   10.710   0.4922   9.8420   0.6693   11.580   0.7218 -1.742000 0.9844000 
1 1 1    1   19   54 o   9.2310   0.4921   8.6680   0.7369   9.7950   0.6525 -1.127000 0.9843000 
1 1 1    1   19   55 o   4.5220   0.8216   3.4950   1.2480   5.5480   1.0690 -2.053000 1.643000 
1 1 1    1   19   56 o   4.3120   0.8416   5.6390   0.9960   2.9850   1.3570 2.654000 1.683000 
1 1 1    1   19   57 o   3.5640   0.9270   3.8930   1.2170   3.2350   1.3990 0.6587000 1.854000 
1 1 1    1   19   58 o   5.8110   1.0580   6.3200   1.4310   5.3030   1.5580 1.017000 2.116000 
1 1 1    1   19   59 o   7.1760   0.8365   6.0840   1.5170   8.2680   0.7046 -2.183000 1.673000 
1 1 1    1   19   60 o   3.2070   0.9327   3.6070   1.4660   2.8070   1.1540 0.7999000 1.865000 
1 1 1    1   19   61 o   9.0030   0.4651   8.5160   0.7031   9.4900   0.6090 -0.9739000 0.9302000 
1 1 1    1   19   62 o   4.1050   0.8313   4.6080   1.1310   3.6020   1.2190 1.007000 1.663000 
1 1 1    1   19   63 o   2.5950   0.7743   2.8560   1.1370   2.3350   1.0510 0.5216000 1.549000 
1 1 1    1   19   64 o   8.1570   0.4795   7.5760   0.7004   8.7380   0.6550 -1.161000 0.9590000 
1 1 1    1   19   65 o   6.4260   0.5814   6.6220   0.7752   6.2300   0.8667 0.3920000 1.163000 
1 1 1    1   19   66 f   4.2980   0.8489   3.6440   1.3440   4.9510   1.0370 -1.307000 1.698000 
1 1 1    1   19   67 o   8.0210   0.5063   7.4300   0.6434   8.6110   0.7820 -1.181000 1.013000 
1 1 1    1   19   68 o   5.7050   0.5704   6.1000   0.7236   5.3110   0.8819 0.7894000 1.141000 
1 1 1    1   19   69 o   3.1040   0.6863   2.0790   0.9256   4.1300   1.0130 -2.051000 1.373000 
1 1 1    1   19   70 o   4.1790   0.7037   4.4560   0.9440   3.9010   1.0440 0.5548000 1.407000 
1 1 1    1   19   71 o   6.0050   0.5001   6.2690   0.6819   5.7410   0.7316 0.5280000 1.000000 
1 1 1    1   19   72 o   2.9270   0.7324   3.3160   1.0510   2.5380   1.0200 0.7777000 1.465000 
1 1 1    1   19   73 o   5.4660   0.6678   3.9370   0.9978   6.9940   0.8878 -3.058000 1.336000 
1 1 1    1   19   74 o   2.1820   0.6647   2.2780   0.9607   2.0860   0.9188 0.1919000 1.329000 
1 1 1    1   19   75 o   6.4930   0.6411  ?   ?    6.4930   0.6411      ?      ? 
1 1 1    1   19   76 o   2.8620   0.7555   3.8240   1.2320   1.8990   0.8747 1.925000 1.511000 
1 1 1    1   19   77 o   3.2550   0.6439   2.0940   0.9216   4.4160   0.8995 -2.323000 1.288000 
1 1 1    1   19   78 o   4.6930   0.5851   4.4650   0.8346   4.9210   0.8203 -0.4554000 1.170000 
1 1 1    1   19   79 o   7.3420   0.4010   7.3960   0.5487   7.2880   0.5848 0.1077000 0.8020000 
1 1 1    1   19   80 o   3.6020   0.6093   4.3700   0.8323   2.8340   0.8900 1.536000 1.219000 
1 1 1    1   19   81 f   5.6630   0.4219   6.1070   0.6023   5.2180   0.5911 0.8893000 0.8439000 
1 1 1    1   19   82 o   5.2300   0.4911   5.3130   0.7898   5.1460   0.5838 0.1664000 0.9821000 
1 1 1    1   19   83 o   1.8330   0.5611   1.8030   0.7839   1.8630   0.8031 -0.5977000E-01 1.122000 
1 1 1    1   19   84 o   1.8460   0.5689   1.7400   0.7922   1.9530   0.8166 -0.2133000 1.138000 
1 1 1    1   19   85 o   8.7810   0.3043   8.7470   0.4229   8.8150   0.4376 -0.6786000E-01 0.6085000 
1 1 1    1   19   86 o   1.9330   0.5881   1.9210   0.8238   1.9450   0.8395 -0.2404000E-01 1.176000 
1 1 1    1   19   87 o   2.3190   0.6757   1.7470   0.7585   2.8900   1.1190 -1.142000 1.351000 
1 1 1    1   19   88 o   1.7050   0.5610   1.5100   0.6992   1.9000   0.8775 -0.3895000 1.122000 
1 1 1    1   19   89 o   3.5130   0.5887   3.9530   0.6797   3.0740   0.9613 0.8790000 1.177000 
1 1 1    1   19   90 o   4.1310   0.5219   3.5630   0.7418   4.7000   0.7344 -1.138000 1.044000 
1 1 1    1   19   91 o   2.5000   0.6294   2.1620   0.8283   2.8380   0.9480 -0.6761000 1.259000 
1 1 1    1   19   92 o   3.0420   0.5878   3.9300   0.8307   2.1550   0.8318 1.775000 1.176000 
1 1 1    1   19   93 o   2.4260   0.7721   2.0880   0.9919   2.7640   1.1840 -0.6758000 1.544000 
1 1 1    1   21    0 o   20.400   0.4387   20.400   0.4387   20.400   0.4387 0.000000 0.000000 
1 1 1    1   21    1 o   19.270   0.3096   19.270   0.4331   19.260   0.4427 0.3361000E-02 0.6193000 
1 1 1    1   21    2 o   7.3200   0.5835   7.3690   0.8496   7.2720   0.8000 0.9706000E-01 1.167000 
1 1 1    1   21    3 o   6.4610   0.6078   5.0210   0.9729   7.9000   0.7290 -2.879000 1.216000 
1 1 1    1   21    4 f   9.5000   0.4137   9.6530   0.5494   9.3470   0.6187 0.3060000 0.8275000 
1 1 1    1   21    5 o   5.1330   0.7196   4.5560   1.0280   5.7100   1.0080 -1.155000 1.439000 
1 1 1    1   21    6 o   8.3610   0.5088   8.3540   0.7264   8.3670   0.7126 -0.1295000E-01 1.018000 
1 1 1    1   21    7 o   13.560   0.3745   13.370   0.5668   13.760   0.4897 -0.3900000 0.7490000 
1 1 1    1   21    8 o   10.560   0.3599   10.180   0.5107   10.940   0.5072 -0.7573000 0.7198000 
1 1 1    1   21    9 o   14.350   0.3056   14.340   0.4362   14.360   0.4282 -0.1982000E-01 0.6113000 
1 1 1    1   21   10 o   5.7340   0.6151   5.6840   0.8642   5.7830   0.8754 -0.9868000E-01 1.230000 
1 1 1    1   21   11 o   7.5550   0.4698   7.6410   0.6318   7.4700   0.6955 0.1711000 0.9397000 
1 1 1    1   21   12 o   4.8300   0.7350   3.9360   1.1820   5.7240   0.8741 -1.788000 1.470000 
1 1 1    1   21   13 o   11.740   0.3420   11.630   0.4681   11.840   0.4987 -0.2083000 0.6840000 
1 1 1    1   21   14 o   6.9940   0.5124   6.3400   0.7765   7.6480   0.6689 -1.309000 1.025000 
1 1 1    1   21   15 o   16.440   0.2880   16.450   0.4120   16.420   0.4024 0.2545000E-01 0.5759000 
1 1 1    1   21   16 o   2.9310   0.7938   3.2140   1.1430   2.6470   1.1020 0.5668000 1.588000 
1 1 1    1   21   17 o   8.6510   0.4195   8.3780   0.6054   8.9240   0.5809 -0.5461000 0.8390000 
1 1 1    1   21   18 o   23.580   0.2822   23.680   0.3584   23.480   0.4361 0.2008000 0.5645000 
1 1 1    1   21   19 o   8.0600   0.5008   7.7130   0.6508   8.4060   0.7614 -0.6924000 1.002000 
1 1 1    1   21   20 o   10.190   0.4355   10.420   0.5156   9.9640   0.7021 0.4529000 0.8711000 
1 1 1    1   21   21 o   8.9100   0.4794   8.7540   0.6231   9.0670   0.7286 -0.3130000 0.9587000 
1 1 1    1   21   22 o   9.3110   0.4529   9.9140   0.5277   8.7080   0.7362 1.206000 0.9058000 
1 1 1    1   21   23 o   11.270   0.4313   10.620   0.6455   11.920   0.5721 -1.305000 0.8625000 
1 1 1    1   21   24 o   7.3030   0.6182   7.4510   0.8758   7.1560   0.8726 0.2951000 1.236000 
1 1 1    1   21   25 o   12.200   0.4144   12.510   0.5932   11.890   0.5787 0.6159000 0.8287000 
1 1 1    1   21   26 o   5.7500   0.7578   5.5000   1.1020   5.9990   1.0400 -0.4989000 1.516000 
1 1 1    1   21   27 o   3.4090   0.8356   4.4530   1.2780   2.3650   1.0770 2.088000 1.671000 
1 1 1    1   21   28 o   8.8890   0.5377   8.1060   0.8435   9.6730   0.6670 -1.566000 1.075000 
1 1 1    1   21   29 o   8.2980   0.5742   8.0510   0.8716   8.5450   0.7478 -0.4944000 1.148000 
1 1 1    1   21   30 o   17.600   0.3482   17.770   0.5000   17.430   0.4846 0.3472000 0.6963000 
1 1 1    1   21   31 o   6.4000   0.7497   5.8240   1.1630   6.9760   0.9457 -1.152000 1.499000 
1 1 1    1   21   32 o   11.790   0.4214   11.930   0.5991   11.640   0.5929 0.2906000 0.8429000 
1 1 1    1   21   33 o   8.9020   0.5293   8.9040   0.7421   8.8990   0.7549 0.4878000E-02 1.059000 
1 1 1    1   21   34 o   5.5800   0.8132   5.6460   1.1440   5.5130   1.1560 0.1332000 1.626000 
1 1 1    1   21   35 o   8.4710   0.7059   8.7990   1.0210   8.1420   0.9755 0.6569000 1.412000 
1 1 1    1   21   36 o   3.4460   0.9756   3.5460   1.3940   3.3450   1.3650 0.2015000 1.951000 
1 1 1    1   21   37 o   5.9850   0.9331   6.4310   1.2560   5.5390   1.3810 0.8922000 1.866000 
1 1 1    1   21   38 o   4.7930   1.0300   4.6010   1.4560   4.9850   1.4580 -0.3836000 2.060000 
1 1 1    1   21   39 o   6.1250   0.8290   4.7730   1.2430   7.4760   1.0970 -2.703000 1.658000 
1 1 1    1   21   40 o   2.5110   0.7964   2.5770   1.1510   2.4450   1.1010 0.1321000 1.593000 
1 1 1    1   21   41 f   2.4710   0.7888   2.5230   1.1330   2.4200   1.0980 0.1027000 1.578000 
1 1 1    1   21   42 o   3.2320   0.8873   3.4450   1.2870   3.0190   1.2210 0.4265000 1.775000 
1 1 1    1   21   43 o   9.2890   0.6295   9.0770   0.7413   9.5020   1.0180 -0.4247000 1.259000 
1 1 1    1   21   44 o   6.1490   1.0100   7.0810   1.3360   5.2170   1.5160 1.864000 2.021000 
1 1 1    1   21   45 o   4.5030   0.9822   6.4610   1.5490   2.5460   1.2080 3.915000 1.964000 
1 1 1    1   21   46 o   4.8570   0.9317   6.7380   1.3290   2.9760   1.3060 3.763000 1.863000 
1 1 1    1   21   47 o   5.5310   0.8944   5.1310   1.5270   5.9300   0.9314 -0.7993000 1.789000 
1 1 1    1   21   48 o   3.7630   0.8639   3.4860   1.2670   4.0400   1.1750 -0.5538000 1.728000 
1 1 1    1   21   49 o   8.7930   0.4851   9.1820   0.6910   8.4040   0.6811 0.7785000 0.9703000 
1 1 1    1   21   50 o   4.5710   0.8093   3.7260   1.2520   5.4170   1.0260 -1.691000 1.619000 
1 1 1    1   21   51 o   4.7150   0.7972   4.7940   1.1470   4.6370   1.1070 0.1567000 1.594000 
1 1 1    1   21   52 f   6.7230   0.5710   6.3690   0.8322   7.0760   0.7821 -0.7071000 1.142000 
1 1 1    1   21   53 o   4.3910   0.7764   4.4480   1.0840   4.3350   1.1120 0.1131000 1.553000 
1 1 1    1   21   54 o   6.6420   0.5481   6.2980   0.8066   6.9870   0.7423 -0.6894000 1.096000 
1 1 1    1   21   55 o   6.5350   0.5768   6.4840   0.8570   6.5870   0.7721 -0.1033000 1.154000 
1 1 1    1   21   56 o   7.6700   0.5025   7.1660   0.7747   8.1750   0.6401 -1.009000 1.005000 
1 1 1    1   21   57 o   4.0030   0.7460   2.8890   1.1340   5.1170   0.9701 -2.228000 1.492000 
1 1 1    1   21   58 o   3.3580   0.7304   4.2790   1.0470   2.4380   1.0180 1.842000 1.461000 
1 1 1    1   21   59 o   2.5290   0.7205   2.5030   1.0260   2.5540   1.0120 -0.5076000E-01 1.441000 
1 1 1    1   21   60 o   6.9700   0.4558   7.0030   0.6388   6.9370   0.6502 0.6556000E-01 0.9115000 
1 1 1    1   21   61 o   2.5750   0.7104   2.3670   0.9881   2.7820   1.0210 -0.4154000 1.421000 
1 1 1    1   21   62 o   6.3740   0.5844   5.6370   0.7828   7.1120   0.8680 -1.475000 1.169000 
1 1 1    1   21   63 o   4.8700   0.6083   4.7570   0.9023   4.9840   0.8161 -0.2277000 1.217000 
1 1 1    1   21   64 o   4.3320   0.6901   4.8510   0.9318   3.8120   1.0180 1.039000 1.380000 
1 1 1    1   21   65 o   3.0920   0.7085   3.7580   1.0270   2.4250   0.9759 1.334000 1.417000 
1 1 1    1   21   66 o   2.9670   0.7052   2.3300   0.9770   3.6040   1.0170 -1.274000 1.410000 
1 1 1    1   21   67 f   2.2890   0.6712   2.0230   0.9080   2.5550   0.9887 -0.5326000 1.342000 
1 1 1    1   21   68 f   2.4930   0.6931   2.5310   0.9950   2.4540   0.9652 0.7675000E-01 1.386000 
1 1 1    1   21   69 o   2.8870   0.6976   3.3170   0.9915   2.4560   0.9816 0.8604000 1.395000 
1 1 1    1   21   70 o   3.6090   0.6668   3.6510   0.9416   3.5670   0.9445 0.8369000E-01 1.334000 
1 1 1    1   21   71 o   1.9080   0.6022   1.7870   0.8183   2.0290   0.8836 -0.2422000 1.204000 
1 1 1    1   21   72 o   3.0540   0.6682   3.5400   0.9209   2.5690   0.9684 0.9706000 1.336000 
1 1 1    1   21   73 o   3.8210   0.6178   2.8380   0.9748   4.8040   0.7593 -1.966000 1.236000 
1 1 1    1   21   74 o   2.0780   0.6254   1.7730   0.8095   2.3830   0.9535 -0.6099000 1.251000 
1 1 1    1   21   75 f   2.3830   0.7031   2.6430   1.0720   2.1230   0.9108 0.5194000 1.406000 
1 1 1    1   21   76 o   2.9750   0.7465   3.6030   1.0900   2.3480   1.0200 1.255000 1.493000 
1 1 1    1   21   77 o   3.0730   0.7405   2.1380   0.9581   4.0080   1.1290 -1.871000 1.481000 
1 1 1    1   21   78 o   3.1270   0.7872   2.4990   1.0980   3.7540   1.1280 -1.255000 1.574000 
1 1 1    1   21   79 o   3.0780   0.8181   3.0610   1.1930   3.0950   1.1200 -0.3377000E-01 1.636000 
1 1 1    1   21   80 o   1.8820   0.6000   1.8870   0.8478   1.8770   0.8491 0.9678000E-02 1.200000 
1 1 1    1   21   81 o   5.7250   0.6516   6.2290   0.6042   5.2220   1.1550 1.006000 1.303000 
1 1 1    1   21   82 o   3.9120   0.7299   4.6120   0.7880   3.2120   1.2290 1.400000 1.460000 
1 1 1    1   21   83 o   2.9820   0.7807   3.1000   1.2000   2.8650   0.9990 0.2354000 1.561000 
1 1 1    1   21   84 o   4.7680   0.7357   5.0250   1.2440   4.5110   0.7864 0.5144000 1.471000 
1 1 1    1   21   85 o   2.1190   0.6478   1.8730   0.9035   2.3650   0.9287 -0.4926000 1.296000 
1 1 1    1   21   86 o   1.9790   0.6009   1.9650   0.8761   1.9930   0.8226 -0.2746000E-01 1.202000 
1 1 1    1   23    0 o   11.200   0.5653   11.200   0.5653   11.200   0.5653 0.000000 0.000000 
1 1 1    1   23    1 o   3.1090   0.8636   3.2640   1.2670   2.9540   1.1740 0.3098000 1.727000 
1 1 1    1   23    2 o   2.4120   0.7661   2.2340   1.0510   2.5890   1.1150 -0.3550000 1.532000 
1 1 1    1   23    3 o   12.590   0.4822   12.340   0.7753   12.840   0.5734 -0.4996000 0.9643000 
1 1 1    1   23    4 o   3.2190   0.8156   3.7760   1.1360   2.6630   1.1710 1.112000 1.631000 
1 1 1    1   23    5 o   4.7560   0.7859   4.4610   1.1000   5.0510   1.1220 -0.5896000 1.572000 
1 1 1    1   23    6 o   2.7790   0.8012   2.3260   1.0360   3.2330   1.2230 -0.9070000 1.602000 
1 1 1    1   23    7 o   9.5730   0.4422   10.010   0.5699   9.1410   0.6764 0.8648000 0.8845000 
1 1 1    1   23    8 o   5.2100   0.7529   5.3230   0.9507   5.0980   1.1680 0.2250000 1.506000 
1 1 1    1   23    9 o   4.5820   0.8297   5.0820   0.9929   4.0830   1.3300 0.9989000 1.659000 
1 1 1    1   23   10 o   4.6000   0.8552   4.8400   1.0860   4.3590   1.3210 0.4812000 1.710000 
1 1 1    1   23   11 o   6.2960   0.6567   5.1780   1.0350   7.4140   0.8085 -2.236000 1.313000 
1 1 1    1   23   12 o   7.0850   0.5936   6.7260   0.8496   7.4430   0.8293 -0.7168000 1.187000 
1 1 1    1   23   13 o   18.170   0.3283   18.070   0.4640   18.270   0.4646 -0.1939000 0.6566000 
1 1 1    1   23   14 o   3.2700   0.8752   2.8440   1.1740   3.6970   1.2980 -0.8535000 1.750000 
1 1 1    1   23   15 o   7.7460   0.6802   7.5920   0.8039   7.8990   1.0970 -0.3066000 1.360000 
1 1 1    1   23   16 o   7.3530   0.7639   7.2390   0.8657   7.4660   1.2590 -0.2268000 1.528000 
1 1 1    1   23   17 o   7.2800   0.6135   7.1440   0.8956   7.4170   0.8386 -0.2732000 1.227000 
1 1 1    1   23   18 f   4.3870   0.8521   4.6700   1.2460   4.1040   1.1630 0.5655000 1.704000 
1 1 1    1   23   19 o   2.8660   0.7525   1.9340   0.9414   3.7990   1.1740 -1.865000 1.505000 
1 1 1    1   23   20 o   7.4520   0.5092   7.7640   0.7097   7.1390   0.7303 0.6247000 1.018000 
1 1 1    1   23   21 o   7.4640   0.5893   6.0110   0.9088   8.9180   0.7504 -2.907000 1.179000 
1 1 1    1   23   22 o   3.9450   0.8642   4.1280   1.1380   3.7610   1.3010 0.3678000 1.728000 
1 1 1    1   23   23 o   3.7290   0.8037   2.4780   1.0650   4.9800   1.2040 -2.501000 1.607000 
1 1 1    1   23   24 o   4.4550   0.8699   4.3130   1.2740   4.5970   1.1850 -0.2837000 1.740000 
1 1 1    1   23   25 o   2.8070   0.8253   3.0460   1.2150   2.5670   1.1180 0.4794000 1.651000 
1 1 1    1   23   26 o   4.0030   0.9616   3.2560   1.1550   4.7510   1.5380 -1.495000 1.923000 
1 1 1    1   23   27 o   5.1020   1.0910   5.1540   1.5850   5.0500   1.5000 0.1041000 2.182000 
1 1 1    1   23   28 o   3.5130   1.0040   3.7600   1.4870   3.2670   1.3500 0.4931000 2.009000 
1 1 1    1   23   29 o   5.9760   0.9872   6.2940   1.2860   5.6590   1.4980 0.6354000 1.974000 
1 1 1    1   23   30 o   2.8780   0.8829   2.0990   0.9768   3.6570   1.4710 -1.559000 1.766000 
1 1 1    1   23   31 o   4.9210   0.7607   4.6800   1.0960   5.1620   1.0560 -0.4819000 1.521000 
1 1 1    1   23   32 o   5.3110   0.7455   4.5330   1.1700   6.0880   0.9242 -1.555000 1.491000 
1 1 1    1   23   33 o   7.8310   0.5125   7.0790   0.7611   8.5840   0.6866 -1.505000 1.025000 
1 1 1    1   23   34 o   4.4310   0.8308   3.9840   1.1830   4.8790   1.1670 -0.8951000 1.662000 
1 1 1    1   23   35 o   4.6000   0.7850   4.7420   1.1080   4.4570   1.1120 0.2848000 1.570000 
1 1 1    1   23   36 o   3.2770   0.8190   3.5820   1.1760   2.9710   1.1400 0.6113000 1.638000 
1 1 1    1   23   37 o   3.7090   0.8007   3.6100   1.1150   3.8080   1.1490 -0.1981000 1.601000 
1 1 1    1   23   38 o   7.0480   0.5422   6.1010   0.7363   7.9960   0.7960 -1.896000 1.084000 
1 1 1    1   23   39 o   3.6310   0.6792   2.4430   1.0180   4.8190   0.8991 -2.376000 1.358000 
1 1 1    1   23   40 o   2.8400   0.7258   1.9680   0.8996   3.7130   1.1390 -1.745000 1.452000 
1 1 1    1   23   41 o   4.4650   0.6888   3.7380   1.0850   5.1920   0.8482 -1.455000 1.378000 
1 1 1    1   23   42 o   2.3910   0.6648   3.1150   1.0600   1.6660   0.8028 1.449000 1.330000 
1 1 1    1   23   43 o   3.9820   0.7235   4.6890   0.9326   3.2750   1.1060 1.414000 1.447000 
1 1 1    1   23   44 o   3.0580   0.7201   2.4480   0.9891   3.6680   1.0470 -1.221000 1.440000 
1 1 1    1   23   45 o   2.1110   0.6475   1.7500   0.8266   2.4720   0.9969 -0.7217000 1.295000 
1 1 1    1   23   46 o   2.1400   0.6358   1.7080   0.8022   2.5720   0.9868 -0.8632000 1.272000 
1 1 1    1   23   47 o   2.3790   0.6751   2.7320   1.0000   2.0250   0.9073 0.7072000 1.350000 
1 1 1    1   23   48 o   2.6830   0.7012   2.4150   0.9721   2.9510   1.0110 -0.5360000 1.402000 
1 1 1    1   23   49 o   3.2770   0.7147   3.7150   0.9884   2.8390   1.0320 0.8759000 1.429000 
1 1 1    1   23   50 o   3.1760   0.7040   3.2050   0.9873   3.1470   1.0040 0.5787000E-01 1.408000 
1 1 1    1   23   51 o   2.0180   0.6297   2.0990   0.9024   1.9370   0.8784 0.1621000 1.259000 
1 1 1    1   23   52 o   2.7320   0.7048   2.7080   0.9809   2.7550   1.0120 -0.4693000E-01 1.410000 
1 1 1    1   23   53 o   2.8450   0.6902   3.2100   0.9637   2.4800   0.9884 0.7297000 1.380000 
1 1 1    1   23   54 o   3.6610   0.7037   3.3840   0.9885   3.9390   1.0020 -0.5549000 1.407000 
1 1 1    1   23   55 o   3.5030   0.7114   3.8320   0.9267   3.1740   1.0800 0.6578000 1.423000 
1 1 1    1   23   56 o   3.6850   0.6895   3.8190   0.9326   3.5510   1.0160 0.2673000 1.379000 
1 1 1    1   23   57 o   2.5180   0.6942   2.0330   0.8959   3.0030   1.0610 -0.9703000 1.388000 
1 1 1    1   23   58 o   2.0930   0.6489   2.3040   0.9716   1.8820   0.8603 0.4223000 1.298000 
1 1 1    1   23   59 o   2.1680   0.6356   2.6070   0.9787   1.7280   0.8113 0.8782000 1.271000 
1 1 1    1   23   60 o   4.6120   0.6024   4.6010   0.8404   4.6230   0.8632 -0.2179000E-01 1.205000 
1 1 1    1   23   61 o   3.9550   0.6315   4.7730   0.7799   3.1380   0.9935 1.634000 1.263000 
1 1 1    1   23   62 o   5.0640   0.5409   5.8810   0.6459   4.2460   0.8679 1.635000 1.082000 
1 1 1    1   23   63 o   3.0810   0.6891   3.7230   0.9953   2.4380   0.9531 1.285000 1.378000 
1 1 1    1   23   64 o   4.8920   0.6296   5.7800   0.8746   4.0050   0.9060 1.774000 1.259000 
1 1 1    1   23   65 o   3.0840   0.7476   3.1260   1.1230   3.0420   0.9870 0.8462000E-01 1.495000 
1 1 1    1   23   66 o   4.1430   0.7545   4.3990   1.0440   3.8880   1.0890 0.5107000 1.509000 
1 1 1    1   23   67 o   5.0000   0.6094   4.0540   0.8977   5.9460   0.8243 -1.892000 1.219000 
1 1 1    1   23   68 o   2.6600   0.7092   2.0510   0.8800   3.2680   1.1120 -1.217000 1.418000 
1 1 1    1   23   69 o   3.0850   0.6588   3.6710   0.9127   2.4990   0.9502 1.172000 1.318000 
1 1 1    1   23   70 o   3.1970   0.7607   3.3740   0.9718   3.0200   1.1710 0.3539000 1.521000 
1 1 1    1   23   71 o   3.2870   0.7776   2.2040   0.9160   4.3690   1.2570 -2.165000 1.555000 
1 1 1    1   23   72 o   3.2980   0.8688   3.3140   1.2130   3.2820   1.2440 0.3202000E-01 1.738000 
1 1 1    1   23   73 o   2.9340   0.8370   3.1400   1.2030   2.7290   1.1640 0.4109000 1.674000 
1 1 1    1   23   74 o   2.4920   0.7325   2.4630   1.0840   2.5210   0.9854 -0.5753000E-01 1.465000 
1 1 1    1   23   75 o   1.8650   0.5964   1.8720   0.8498   1.8570   0.8370 0.1526000E-01 1.193000 
1 1 1    1   23   76 o   2.2840   0.6554   2.0480   0.8883   2.5210   0.9639 -0.4729000 1.311000 
1 1 1    1   23   77 o   2.4450   0.6674   2.6700   0.9738   2.2200   0.9130 0.4504000 1.335000 
1 1 1    1   23   78 o   2.3970   0.6660   2.1160   0.9007   2.6780   0.9814 -0.5619000 1.332000 
1 1 1    1   25    0 o   10.490   0.6502   10.490   0.6502   10.490   0.6502 0.000000 0.000000 
1 1 1    1   25    1 o   5.2550   0.7822   4.5090   1.2170   6.0010   0.9829 -1.492000 1.564000 
1 1 1    1   25    2 o   4.0080   0.8831   3.8850   1.2610   4.1300   1.2370 -0.2450000 1.766000 
1 1 1    1   25    3 o   3.1130   0.8115   3.9710   1.2550   2.2550   1.0290 1.716000 1.623000 
1 1 1    1   25    4 o   3.1710   0.8014   3.5560   1.2470   2.7860   1.0070 0.7699000 1.603000 
1 1 1    1   25    5 o   3.3250   0.7788   3.2730   1.2240   3.3780   0.9636 -0.1051000 1.558000 
1 1 1    1   25    6 o   2.3810   0.6616   2.7560   0.9914   2.0070   0.8764 0.7492000 1.323000 
1 1 1    1   25    7 o   2.4000   0.6784   2.5530   0.9983   2.2460   0.9188 0.3069000 1.357000 
1 1 1    1   25    8 o   4.6410   0.5730   4.3330   0.8849   4.9500   0.7283 -0.6170000 1.146000 
1 1 1    1   25    9 o   5.5720   0.4745   5.3890   0.7091   5.7550   0.6305 -0.3653000 0.9489000 
1 1 1    1   25   10 o   2.7670   0.7002   3.2220   1.0400   2.3120   0.9384 0.9104000 1.400000 
1 1 1    1   25   11 o   2.7210   0.7091   2.4680   0.9950   2.9740   1.0110 -0.5053000 1.418000 
1 1 1    1   25   12 f   2.8140   0.6808   2.1520   0.9204   3.4760   1.0040 -1.324000 1.362000 
1 1 1    1   25   13 o   2.0510   0.6197   1.9920   0.8811   2.1090   0.8716 -0.1162000 1.239000 
1 1 1    1   25   14 o   2.8750   0.6758   2.6040   0.9972   3.1450   0.9123 -0.5418000 1.352000 
1 1 1    1   25   15 f   2.7830   0.6798   3.3430   1.0250   2.2230   0.8928 1.120000 1.360000 
1 1 1    1   25   16 o   3.0450   0.6459   4.0050   0.9551   2.0850   0.8697 1.920000 1.292000 
1 1 1    1   25   17 o   3.2310   0.6213   3.6430   0.8431   2.8190   0.9128 0.8243000 1.243000 
1 1 1    1   25   18 o   2.7600   0.5951   3.5750   0.8491   1.9440   0.8341 1.632000 1.190000 
1 1 1    1   25   19 o   2.0330   0.5864   2.4870   0.9107   1.5780   0.7391 0.9090000 1.173000 
1 1 1    1   25   20 o   2.1390   0.6091   1.9650   0.8480   2.3130   0.8746 -0.3485000 1.218000 
1 1 1    1   25   21 o   2.6800   0.6554   2.1840   0.9592   3.1770   0.8935 -0.9932000 1.311000 
1 1 1    1   25   22 o   2.0300   0.5987   1.6190   0.7790   2.4400   0.9094 -0.8207000 1.197000 
1 1 1    1   25   23 o   2.5870   0.6506   2.1520   0.9238   3.0220   0.9165 -0.8704000 1.301000 
1 1 1    1   25   24 o   3.5150   0.6389   4.0470   0.9219   2.9840   0.8848 1.063000 1.278000 
1 1 1    1   25   25 o   2.5390   0.6979   2.2810   0.9551   2.7970   1.0180 -0.5156000 1.396000 
1 1 1    1   25   26 o   3.1790   0.7257   3.4850   1.0100   2.8730   1.0420 0.6114000 1.451000 
1 1 1    1   25   27 o   2.5690   0.6990   2.5200   0.9736   2.6180   1.0030 -0.9791000E-01 1.398000 
1 1 1    1   25   28 o   3.4340   0.5880   2.0480   0.8921   4.8200   0.7664 -2.772000 1.176000 
1 1 1    1   25   29 o   3.3940   0.6800   3.9090   0.9368   2.8790   0.9858 1.030000 1.360000 
1 1 1    1   25   30 o   3.2930   0.6636   3.9280   0.8791   2.6590   0.9944 1.269000 1.327000 
1 1 1    1   25   31 o   3.6730   0.6361   3.0010   0.9794   4.3450   0.8119 -1.345000 1.272000 
1 1 1    1   25   32 o   2.8030   0.6955   2.6170   0.9724   2.9900   0.9946 -0.3729000 1.391000 
1 1 1    1   25   33 o   2.1640   0.6477   2.3070   0.9364   2.0210   0.8951 0.2863000 1.295000 
1 1 1    1   25   34 o   3.2000   0.6369   4.0810   0.8599   2.3200   0.9398 1.761000 1.274000 
1 1 1    1   25   35 o   5.4160   0.5185   4.4310   0.8499   6.4010   0.5941 -1.969000 1.037000 
1 1 1    1   25   36 o   2.9500   0.6380   2.0440   0.8796   3.8550   0.9245 -1.811000 1.276000 
1 1 1    1   25   37 o   2.6190   0.6219   3.4850   0.9490   1.7540   0.8040 1.731000 1.244000 
1 1 1    1   25   38 o   1.9560   0.6074   1.6690   0.7780   2.2420   0.9331 -0.5729000 1.215000 
1 1 1    1   25   39 o   1.8970   0.5949   2.0140   0.8629   1.7810   0.8191 0.2330000 1.190000 
1 1 1    1   25   40 o   2.2970   0.6538   2.5160   0.9587   2.0790   0.8893 0.4364000 1.308000 
1 1 1    1   25   41 o   3.6220   0.6632   3.8650   0.9151   3.3790   0.9600 0.4862000 1.326000 
1 1 1    1   25   42 f   2.6880   0.6815   3.0620   0.9845   2.3130   0.9425 0.7493000 1.363000 
1 1 1    1   25   43 o   3.3240   0.6773   2.8830   0.9875   3.7650   0.9274 -0.8823000 1.355000 
1 1 1    1   25   44 o   2.1860   0.6430   2.2630   0.9211   2.1090   0.8974 0.1547000 1.286000 
1 1 1    1   25   45 o   4.2230   0.6180   3.3040   1.0210   5.1410   0.6957 -1.838000 1.236000 
1 1 1    1   25   46 o   4.0930   0.6275   4.6520   0.7828   3.5330   0.9809 1.119000 1.255000 
1 1 1    1   25   47 o   2.1600   0.6425   1.9640   0.8748   2.3560   0.9414 -0.3920000 1.285000 
1 1 1    1   25   48 o   2.4030   0.6570   1.9680   0.8607   2.8390   0.9928 -0.8710000 1.314000 
1 1 1    1   25   49 o   2.7340   0.6794   2.6450   0.9517   2.8230   0.9699 -0.1784000 1.359000 
1 1 1    1   25   50 o   2.1750   0.6448   2.5000   0.9761   1.8500   0.8428 0.6502000 1.290000 
1 1 1    1   25   51 o   2.3390   0.6811   2.9580   1.1020   1.7200   0.8006 1.238000 1.362000 
1 1 1    1   25   52 o   2.8050   0.7576   2.5750   1.0410   3.0350   1.1010 -0.4607000 1.515000 
1 1 1    1   25   53 o   2.6520   0.7680   2.8620   1.1280   2.4410   1.0420 0.4214000 1.536000 
1 1 1    1   25   54 o   2.4160   0.7273   2.1910   0.9759   2.6400   1.0790 -0.4491000 1.455000 
1 1 1    1   25   55 o   3.7810   0.7161   3.5610   0.9288   4.0010   1.0900 -0.4401000 1.432000 
1 1 1    1   25   56 o   2.0070   0.6216   1.9470   0.8586   2.0670   0.8991 -0.1198000 1.243000 
1 1 1    1   25   57 o   2.6010   0.6806   2.1290   0.9142   3.0730   1.0090 -0.9438000 1.361000 
1 1 1    1   25   58 o   2.7940   0.7493   2.8760   0.9695   2.7120   1.1430 0.1641000 1.499000 
1 1 1    1   25   59 o   5.2760   0.6679   5.7450   0.6750   4.8070   1.1530 0.9376000 1.336000 
1 1 1    1   25   60 f   3.2430   0.8548   3.2720   1.1890   3.2130   1.2280 0.5906000E-01 1.710000 
1 1 1    1   25   61 o   3.2610   0.8369   3.7690   1.2070   2.7520   1.1600 1.018000 1.674000 
1 1 1    1   25   62 o   2.6030   0.7440   2.5870   1.1330   2.6190   0.9650 -0.3122000E-01 1.488000 
1 1 1    1   25   63 f   3.4840   0.6861   3.5130   0.9761   3.4560   0.9644 0.5651000E-01 1.372000 
1 1 1    1   25   64 o   2.6320   0.6942   2.4470   0.9641   2.8160   0.9991 -0.3685000 1.388000 
1 1 1    1   25   65 o   1.7300   0.5615   2.1120   0.9033   1.3470   0.6674 0.7653000 1.123000 
1 1 1    1   25   66 o   3.3880   0.6803   4.0610   0.9079   2.7150   1.0130 1.347000 1.361000 
1 1 1    1   25   67 o   2.5040   0.6856   2.5630   0.9674   2.4440   0.9719 0.1189000 1.371000 
1 1 1    1   25   68 o   2.8980   0.6768   2.3520   0.9407   3.4440   0.9732 -1.091000 1.354000 
1 1 1    1   25   69 o   3.1020   0.6997   3.4030   0.9769   2.8020   1.0020 0.6006000 1.399000 
1 1 1    1   27    0 o   4.5790   0.8067   4.5790   0.8067   4.5790   0.8067 0.000000 0.000000 
1 1 1    1   27    1 o   2.4640   0.6084   1.5430   0.7457   3.3850   0.9616 -1.842000 1.217000 
1 1 1    1   27    2 o   3.1550   0.6787   3.4020   0.9440   2.9080   0.9755 0.4938000 1.357000 
1 1 1    1   27    3 o   4.9650   0.5113   5.2330   0.6971   4.6980   0.7481 0.5358000 1.023000 
1 1 1    1   27    4 o   5.4120   0.5893   5.2990   0.6302   5.5240   0.9960 -0.2255000 1.179000 
1 1 1    1   27    5 o   5.7970   0.5474   5.5140   0.6135   6.0800   0.9068 -0.5660000 1.095000 
1 1 1    1   27    6 o   3.4270   0.6566   2.9280   0.9694   3.9260   0.8859 -0.9979000 1.313000 
1 1 1    1   27    7 o   3.8510   0.6369   4.2940   0.8232   3.4080   0.9720 0.8859000 1.274000 
1 1 1    1   27    8 o   3.2170   0.7421   2.4850   0.8872   3.9480   1.1900 -1.463000 1.484000 
1 1 1    1   27    9 o   4.1150   0.6513   4.1610   0.7106   4.0690   1.0920 0.9221000E-01 1.303000 
1 1 1    1   27   10 o   2.3880   0.6457   2.2990   0.8891   2.4780   0.9366 -0.1790000 1.291000 
1 1 1    1   27   11 o   2.5550   0.6480   2.6540   0.8784   2.4560   0.9528 0.1980000 1.296000 
1 1 1    1   27   12 o   2.9070   0.6428   2.4470   0.8624   3.3670   0.9535 -0.9208000 1.286000 
1 1 1    1   27   13 o   2.0550   0.6062   1.8400   0.7962   2.2690   0.9144 -0.4293000 1.212000 
1 1 1    1   27   14 o   2.0330   0.5884   2.1710   0.8536   1.8950   0.8102 0.2765000 1.177000 
1 1 1    1   27   15 o   2.3190   0.6143   2.0870   0.8649   2.5520   0.8726 -0.4648000 1.229000 
1 1 1    1   27   16 o   3.7420   0.5609   4.3100   0.6996   3.1750   0.8770 1.134000 1.122000 
1 1 1    1   27   17 o   2.6920   0.6222   2.5850   0.8610   2.7980   0.8984 -0.2130000 1.244000 
1 1 1    1   27   18 o   1.6930   0.5369   1.6800   0.7528   1.7050   0.7657 -0.2561000E-01 1.074000 
1 1 1    1   27   19 o   2.3270   0.6161   2.4240   0.8767   2.2300   0.8660 0.1935000 1.232000 
1 1 1    1   27   20 f   3.2890   0.6067   3.7030   0.8006   2.8740   0.9120 0.8294000 1.213000 
1 1 1    1   27   21 o   2.1210   0.5708   2.7380   0.8966   1.5040   0.7066 1.234000 1.142000 
1 1 1    1   27   22 o   4.7800   0.4942   6.0190   0.5201   3.5400   0.8405 2.479000 0.9884000 
1 1 1    1   27   23 o   3.6930   0.5595   3.6280   0.7880   3.7580   0.7946 -0.1308000 1.119000 
1 1 1    1   27   24 o   1.6230   0.5214   1.8670   0.8015   1.3790   0.6671 0.4882000 1.043000 
1 1 1    1   27   25 f   1.9880   0.5845   2.1440   0.8556   1.8310   0.7967 0.3132000 1.169000 
1 1 1    1   27   26 o   1.9680   0.5655   1.4380   0.6864   2.4970   0.8988 -1.059000 1.131000 
1 1 1    1   27   27 o   1.9720   0.5852   1.8300   0.8041   2.1140   0.8504 -0.2835000 1.170000 
1 1 1    1   27   28 o   1.5670   0.5091   1.7720   0.7766   1.3620   0.6584 0.4100000 1.018000 
1 1 1    1   27   29 o   1.7680   0.5705   1.6720   0.7607   1.8630   0.8505 -0.1915000 1.141000 
1 1 1    1   27   30 o   2.1770   0.6277   1.9410   0.8161   2.4130   0.9540 -0.4719000 1.255000 
1 1 1    1   27   31 o   2.3900   0.6268   1.7100   0.7657   3.0700   0.9925 -1.360000 1.254000 
1 1 1    1   27   32 o   1.8970   0.5869   1.9860   0.8268   1.8070   0.8333 0.1786000 1.174000 
1 1 1    1   27   33 o   2.1930   0.6642   1.6420   0.7453   2.7440   1.1000 -1.102000 1.328000 
1 1 1    1   27   34 o   2.3630   0.7293   2.5840   1.0840   2.1410   0.9762 0.4433000 1.459000 
1 1 1    1   27   35 o   3.4080   0.8129   3.3320   1.1430   3.4830   1.1570 -0.1512000 1.626000 
1 1 1    1   27   36 o   2.0540   0.6715   2.0670   0.9600   2.0410   0.9392 0.2627000E-01 1.343000 
1 1 1    1   27   37 o   2.4330   0.7392   2.2440   0.9918   2.6230   1.0960 -0.3794000 1.478000 
1 1 1    1   27   38 o   1.7680   0.5937   2.0630   0.9448   1.4740   0.7194 0.5895000 1.187000 
1 1 1    1   27   39 f   2.4460   0.6632   2.7830   0.9759   2.1080   0.8983 0.6747000 1.326000 
1 1 1    1   27   40 o   2.4350   0.6826   2.2670   0.9312   2.6040   0.9985 -0.3374000 1.365000 
1 1 1    1   27   41 o   2.4350   0.6634   2.1120   0.9008   2.7590   0.9742 -0.6477000 1.327000 
1 1 1    1   27   42 o   3.0330   0.6486   3.8770   0.9110   2.1890   0.9234 1.688000 1.297000 
1 1 1    1   27   43 o   3.3900   0.7893   4.6700   1.2370   2.1110   0.9812 2.558000 1.579000 
1 1 1    1   27   44 o   2.1480   0.6993   2.2020   1.0070   2.0950   0.9711 0.1068000 1.399000 
1 1 1    1   27   45 o   2.6930   0.7449   1.8500   0.9021   3.5360   1.1860 -1.687000 1.490000 
1 1 1    1   27   46 o   3.0840   0.8449   3.2710   1.2400   2.8970   1.1480 0.3739000 1.690000 
1 1 1    1   27   47 o   3.5650   0.8672   3.1480   1.1910   3.9810   1.2610 -0.8327000 1.734000 
1 1 1    1   27   48 o   3.5170   0.7025   3.1960   1.0280   3.8390   0.9581 -0.6433000 1.405000 
1 1 1    1   27   49 o   2.1880   0.6498   2.1380   0.9093   2.2380   0.9285 -0.1002000 1.300000 
1 1 1    1   27   50 f   3.4200   0.6395   4.4600   0.8418   2.3790   0.9628 2.081000 1.279000 
1 1 1    1   27   51 o   2.3090   0.6569   2.0440   0.8875   2.5740   0.9687 -0.5304000 1.314000 
1 1 1    1   27   52 o   2.1310   0.6402   2.3640   0.9589   1.8990   0.8485 0.4648000 1.280000 
1 1 1    1   27   53 o   2.1340   0.6465   1.8490   0.8415   2.4200   0.9816 -0.5709000 1.293000 
1 1 1    1   27   54 f   2.2370   0.6551   1.9340   0.8554   2.5390   0.9925 -0.6051000 1.310000 
1 1 1    1   27   55 f   2.4110   0.6750   2.6390   0.9913   2.1830   0.9163 0.4553000 1.350000 
1 1 1    1   27   56 o   2.7420   0.6871   3.1670   0.9992   2.3160   0.9434 0.8510000 1.374000 
1 1 1    1   27   57 o   2.9600   0.7720   2.3150   0.9623   3.6060   1.2080 -1.291000 1.544000 
1 1 1    1   29    0 o   1.9790   0.8601   1.9790   0.8601   1.9790   0.8601 0.000000 0.000000 
1 1 1    1   29    1 o   2.7880   0.6661   3.2380   0.9624   2.3390   0.9211 0.8989000 1.332000 
1 1 1    1   29    2 o   2.0790   0.6394   1.9800   0.8794   2.1780   0.9285 -0.1979000 1.279000 
1 1 1    1   29    3 o   2.1060   0.6197   2.2860   0.9057   1.9260   0.8462 0.3604000 1.239000 
1 1 1    1   29    4 f   3.0190   0.7004   1.9720   0.8502   4.0650   1.1130 -2.092000 1.401000 
1 1 1    1   29    5 o   3.0740   0.7094   3.6760   0.9646   2.4720   1.0410 1.204000 1.419000 
1 1 1    1   29    6 o   1.9950   0.6246   1.7980   0.8286   2.1910   0.9348 -0.3925000 1.249000 
1 1 1    1   29    7 o   1.5060   0.5093   1.6810   0.7787   1.3300   0.6567 0.3508000 1.019000 
1 1 1    1   29    8 o   2.1170   0.6510   2.1530   0.8897   2.0810   0.9506 0.7164000E-01 1.302000 
1 1 1    1   29    9 o   2.1290   0.6756   1.9720   0.8766   2.2860   1.0280 -0.3142000 1.351000 
1 1 1    1   29   10 o   2.6880   0.6892   2.5850   0.9376   2.7920   1.0100 -0.2066000 1.378000 
1 1 1    1   29   11 o   2.6670   0.6643   2.3960   0.9238   2.9370   0.9548 -0.5407000 1.329000 
1 1 1    1   29   12 o   2.3940   0.6618   2.5470   0.9515   2.2410   0.9201 0.3061000 1.324000 
1 1 1    1   29   13 o   2.3870   0.6842   2.4530   0.9748   2.3210   0.9604 0.1325000 1.368000 
1 1 1    1   29   14 o   1.8890   0.5897   1.7870   0.8066   1.9900   0.8604 -0.2031000 1.179000 
1 1 1    1   29   15 o   3.4460   0.6085   4.0060   0.7414   2.8870   0.9652 1.120000 1.217000 
1 1 1    1   29   16 o   3.2280   0.6091   2.8970   0.9195   3.5590   0.7990 -0.6621000 1.218000 
1 1 1    1   29   17 o   2.0590   0.5951   2.1840   0.8708   1.9340   0.8113 0.2498000 1.190000 
1 1 1    1   29   18 o   1.8590   0.5642   1.6440   0.7506   2.0750   0.8425 -0.4305000 1.128000 
1 1 1    1   29   19 o   2.1730   0.6240   2.5540   0.9695   1.7910   0.7858 0.7634000 1.248000 
1 1 1    1   29   20 o   2.4250   0.5992   1.7950   0.8294   3.0540   0.8650 -1.259000 1.198000 
1 1 1    1   29   21 o   2.1440   0.6234   2.3110   0.9355   1.9770   0.8242 0.3346000 1.247000 
1 1 1    1   29   22 o   2.2030   0.6498   2.3750   0.9412   2.0310   0.8962 0.3440000 1.300000 
1 1 1    1   29   23 o   3.3590   0.6831   3.6890   0.9288   3.0300   1.0020 0.6584000 1.366000 
1 1 1    1   29   24 o   2.1180   0.6314   1.8920   0.8451   2.3450   0.9384 -0.4528000 1.263000 
1 1 1    1   29   25 o   2.2670   0.6522   2.6550   0.9793   1.8780   0.8616 0.7777000 1.304000 
1 1 1    1   29   26 o   1.8730   0.5820   1.9230   0.8216   1.8230   0.8247 0.9995000E-01 1.164000 
1 1 1    1   29   27 o   2.1500   0.6025   1.5710   0.7233   2.7290   0.9637 -1.158000 1.205000 
1 1 1    1   29   28 o   2.4670   0.6221   2.1990   0.8481   2.7350   0.9102 -0.5355000 1.244000 
1 1 1    1   29   29 o   1.6620   0.5330   1.7720   0.7827   1.5530   0.7238 0.2194000 1.066000 
1 1 1    1   29   30 o   2.1620   0.5866   1.6570   0.7484   2.6670   0.9034 -1.010000 1.173000 
1 1 1    1   29   31 o   1.6890   0.5361   1.7010   0.7610   1.6760   0.7552 0.2517000E-01 1.072000 
1 1 1    1   29   32 o   2.0380   0.5803   1.8170   0.7924   2.2580   0.8479 -0.4417000 1.161000 
1 1 1    1   29   33 o   1.9110   0.5894   1.7820   0.7779   2.0410   0.8856 -0.2595000 1.179000 
1 1 1    1   29   34 o   2.2060   0.6319   2.2150   0.8616   2.1970   0.9246 0.1815000E-01 1.264000 
1 1 1    1   29   35 o   1.7430   0.5539   1.8590   0.7970   1.6280   0.7695 0.2311000 1.108000 
1 1 1    1   29   36 o   2.5630   0.6510   2.2700   0.8570   2.8560   0.9803 -0.5853000 1.302000 
1 1 1    1   29   37 o   1.8770   0.5883   1.8270   0.7858   1.9260   0.8758 -0.9841000E-01 1.177000 
1 1 1    1   29   38 o   2.2810   0.5992   1.4320   0.6749   3.1300   0.9903 -1.698000 1.198000 
1 1 1    1   29   39 o   2.8740   0.6948   3.1760   0.9892   2.5710   0.9760 0.6052000 1.390000 
1 1 1    1   29   40 o   1.5760   0.5340   1.5920   0.7576   1.5600   0.7529 0.3269000E-01 1.068000 
1 1 1    2    0    0 o  131.500   1.1250  131.500   1.1250  131.500   1.1250 0.000000 0.000000 
1 1 1    2    0    1 o  113.700   0.7939  113.700   0.7939  113.700   0.7939 0.000000 0.000000 
1 1 1    2    0    2 o   28.590   0.2483   28.590   0.2483   28.590   0.2483 0.000000 0.000000 
1 1 1    2    0    3 o   13.280   0.1230   13.280   0.1230   13.280   0.1230 0.000000 0.000000 
1 1 1    2    0    4 o   9.1570   0.0946   9.1570   0.0946   9.1570   0.0946 0.000000 0.000000 
1 1 1    2    0    5 o  102.100   0.8736  102.100   0.8736  102.100   0.8736 0.000000 0.000000 
1 1 1    2    0    6 o   95.150   0.8143   95.150   0.8143   95.150   0.8143 0.000000 0.000000 
1 1 1    2    0    7 o   67.420   0.5782   67.420   0.5782   67.420   0.5782 0.000000 0.000000 
1 1 1    2    0    8 o   23.350   0.1684   23.350   0.1684   23.350   0.1684 0.000000 0.000000 
1 1 1    2    0    9 o   75.660   0.5297   75.660   0.5297   75.660   0.5297 0.000000 0.000000 
1 1 1    2    0   10 o   64.930   0.4553   64.930   0.4553   64.930   0.4553 0.000000 0.000000 
1 1 1    2    0   11 o   20.560   0.1506   20.560   0.1506   20.560   0.1506 0.000000 0.000000 
1 1 1    2    0   12 o   61.520   0.3737   61.520   0.3737   61.520   0.3737 0.000000 0.000000 
1 1 1    2    0   13 o   2.0970   0.0961   2.0970   0.0961   2.0970   0.0961 0.000000 0.000000 
1 1 1    2    0   14 o   34.440   0.2121   34.440   0.2121   34.440   0.2121 0.000000 0.000000 
1 1 1    2    0   15 o   61.780   0.3757   61.780   0.3757   61.780   0.3757 0.000000 0.000000 
1 1 1    2    0   16 o   20.790   0.1333   20.790   0.1333   20.790   0.1333 0.000000 0.000000 
1 1 1    2    0   17 o   7.9210   0.0726   7.9210   0.0726   7.9210   0.0726 0.000000 0.000000 
1 1 1    2    0   18 o   5.9790   0.0715   5.9790   0.0715   5.9790   0.0715 0.000000 0.000000 
1 1 1    2    0   19 o   15.110   0.1196   15.110   0.1196   15.110   0.1196 0.000000 0.000000 
1 1 1    2    0   20 o   2.0330   0.1582   2.0330   0.1582   2.0330   0.1582 0.000000 0.000000 
1 1 1    2    0   21 o   30.320   0.2188   30.320   0.2188   30.320   0.2188 0.000000 0.000000 
1 1 1    2    0   22 o   12.190   0.0933   12.190   0.0933   12.190   0.0933 0.000000 0.000000 
1 1 1    2    0   23 o   14.900   0.1063   14.900   0.1063   14.900   0.1063 0.000000 0.000000 
1 1 1    2    0   24 o   7.0280   0.0940   7.0280   0.0940   7.0280   0.0940 0.000000 0.000000 
1 1 1    2    0   25 o   15.570   0.1272   15.570   0.1272   15.570   0.1272 0.000000 0.000000 
1 1 1    2    0   26 o   13.120   0.1009   13.120   0.1009   13.120   0.1009 0.000000 0.000000 
1 1 1    2    0   27 o   41.610   0.2575   41.610   0.2575   41.610   0.2575 0.000000 0.000000 
1 1 1    2    0   28 o   10.950   0.1102   10.950   0.1102   10.950   0.1102 0.000000 0.000000 
1 1 1    2    0   29 o   30.360   0.2231   30.360   0.2231   30.360   0.2231 0.000000 0.000000 
1 1 1    2    0   30 o   38.510   0.2776   38.510   0.2776   38.510   0.2776 0.000000 0.000000 
1 1 1    2    0   31 o   3.2590   0.1703   3.2590   0.1703   3.2590   0.1703 0.000000 0.000000 
1 1 1    2    0   32 o   22.550   0.1505   22.550   0.1505   22.550   0.1505 0.000000 0.000000 
1 1 1    2    0   33 o   8.3250   0.0979   8.3250   0.0979   8.3250   0.0979 0.000000 0.000000 
1 1 1    2    0   34 o   17.160   0.1447   17.160   0.1447   17.160   0.1447 0.000000 0.000000 
1 1 1    2    0   35 o   12.470   0.1238   12.470   0.1238   12.470   0.1238 0.000000 0.000000 
1 1 1    2    0   36 o   22.200   0.1740   22.200   0.1740   22.200   0.1740 0.000000 0.000000 
1 1 1    2    0   37 f   14.210   0.1325   14.210   0.1325   14.210   0.1325 0.000000 0.000000 
1 1 1    2    0   38 o   12.440   0.1097   12.440   0.1097   12.440   0.1097 0.000000 0.000000 
1 1 1    2    0   39 o   25.530   0.1961   25.530   0.1961   25.530   0.1961 0.000000 0.000000 
1 1 1    2    0   40 o   16.860   0.1473   16.860   0.1473   16.860   0.1473 0.000000 0.000000 
1 1 1    2    0   41 o   3.9860   0.1546   3.9860   0.1546   3.9860   0.1546 0.000000 0.000000 
1 1 1    2    0   42 o   2.7930   0.2099   2.7930   0.2099   2.7930   0.2099 0.000000 0.000000 
1 1 1    2    0   43 o   4.8810   0.1417   4.8810   0.1417   4.8810   0.1417 0.000000 0.000000 
1 1 1    2    0   44 o   9.1770   0.1119   9.1770   0.1119   9.1770   0.1119 0.000000 0.000000 
1 1 1    2    0   45 o   4.7400   0.1493   4.7400   0.1493   4.7400   0.1493 0.000000 0.000000 
1 1 1    2    0   46 o   12.580   0.1348   12.580   0.1348   12.580   0.1348 0.000000 0.000000 
1 1 1    2    0   47 o   18.460   0.1596   18.460   0.1596   18.460   0.1596 0.000000 0.000000 
1 1 1    2    0   48 o   3.7130   0.2043   3.7130   0.2043   3.7130   0.2043 0.000000 0.000000 
1 1 1    2    0   49 o   35.450   0.2280   35.450   0.2280   35.450   0.2280 0.000000 0.000000 
1 1 1    2    0   50 o   6.6750   0.1380   6.6750   0.1380   6.6750   0.1380 0.000000 0.000000 
1 1 1    2    0   51 o   5.0420   0.1801   5.0420   0.1801   5.0420   0.1801 0.000000 0.000000 
1 1 1    2    0   52 o   14.680   0.1492   14.680   0.1492   14.680   0.1492 0.000000 0.000000 
1 1 1    2    0   53 o   1.4610   0.4637   1.4610   0.4637   1.4610   0.4637 0.000000 0.000000 
1 1 1    2    0   54 o   17.480   0.1612   17.480   0.1612   17.480   0.1612 0.000000 0.000000 
1 1 1    2    0   55 o   4.3820   0.2025   4.3820   0.2025   4.3820   0.2025 0.000000 0.000000 
1 1 1    2    0   56 o   19.770   0.1757   19.770   0.1757   19.770   0.1757 0.000000 0.000000 
1 1 1    2    0   57 o   16.650   0.1638   16.650   0.1638   16.650   0.1638 0.000000 0.000000 
1 1 1    2    0   58 o   7.5250   0.1742   7.5250   0.1742   7.5250   0.1742 0.000000 0.000000 
1 1 1    2    0   59 o   7.4330   0.1540   7.4330   0.1540   7.4330   0.1540 0.000000 0.000000 
1 1 1    2    0   60 o   1.0090   0.4466   1.0090   0.4466   1.0090   0.4466 0.000000 0.000000 
1 1 1    2    0   61 o   4.1900   0.3120   4.1900   0.3120   4.1900   0.3120 0.000000 0.000000 
1 1 1    2    0   62 o   21.140   0.2274   21.140   0.2274   21.140   0.2274 0.000000 0.000000 
1 1 1    2    0   63 o   8.5280   0.1543   8.5280   0.1543   8.5280   0.1543 0.000000 0.000000 
1 1 1    2    0   64 o   5.2750   0.2378   5.2750   0.2378   5.2750   0.2378 0.000000 0.000000 
1 1 1    2    0   65 o   4.1300   0.2566   4.1300   0.2566   4.1300   0.2566 0.000000 0.000000 
1 1 1    2    0   66 o   3.0280   0.3411   3.0280   0.3411   3.0280   0.3411 0.000000 0.000000 
1 1 1    2    0   67 o   12.220   0.1464   12.220   0.1464   12.220   0.1464 0.000000 0.000000 
1 1 1    2    0   68 o   19.230   0.1577   19.230   0.1577   19.230   0.1577 0.000000 0.000000 
1 1 1    2    0   69 o   12.590   0.1481   12.590   0.1481   12.590   0.1481 0.000000 0.000000 
1 1 1    2    0   70 o   12.030   0.1511   12.030   0.1511   12.030   0.1511 0.000000 0.000000 
1 1 1    2    0   71 o   37.350   0.2454   37.350   0.2454   37.350   0.2454 0.000000 0.000000 
1 1 1    2    0   72 o   19.930   0.1641   19.930   0.1641   19.930   0.1641 0.000000 0.000000 
1 1 1    2    0   73 o   6.9450   0.2246   6.9450   0.2246   6.9450   0.2246 0.000000 0.000000 
1 1 1    2    0   74 o   41.110   0.3078   41.110   0.3078   41.110   0.3078 0.000000 0.000000 
1 1 1    2    0   75 o   24.570   0.1846   24.570   0.1846   24.570   0.1846 0.000000 0.000000 
1 1 1    2    0   76 o   27.830   0.1999   27.830   0.1999   27.830   0.1999 0.000000 0.000000 
1 1 1    2    0   77 o   7.3620   0.2366   7.3620   0.2366   7.3620   0.2366 0.000000 0.000000 
1 1 1    2    0   78 o   2.3020   0.6480   2.3020   0.6480   2.3020   0.6480 0.000000 0.000000 
1 1 1    2    0   79 o   18.680   0.1981   18.680   0.1981   18.680   0.1981 0.000000 0.000000 
1 1 1    2    0   80 o   1.2150   0.5494   1.2150   0.5494   1.2150   0.5494 0.000000 0.000000 
1 1 1    2    0   81 o   30.620   0.2177   30.620   0.2177   30.620   0.2177 0.000000 0.000000 
1 1 1    2    0   82 o   4.6410   0.4092   4.6410   0.4092   4.6410   0.4092 0.000000 0.000000 
1 1 1    2    0   83 o   6.6730   0.2924   6.6730   0.2924   6.6730   0.2924 0.000000 0.000000 
1 1 1    2    0   84 o   8.8700   0.2519   8.8700   0.2519   8.8700   0.2519 0.000000 0.000000 
1 1 1    2    0   85 o   1.8140   0.6903   1.8140   0.6903   1.8140   0.6903 0.000000 0.000000 
1 1 1    2    0   86 o   19.200   0.1819   19.200   0.1819   19.200   0.1819 0.000000 0.000000 
1 1 1    2    0   87 o   2.5140   0.7697   2.5140   0.7697   2.5140   0.7697 0.000000 0.000000 
1 1 1    2    0   88 o   23.560   0.2291   23.560   0.2291   23.560   0.2291 0.000000 0.000000 
1 1 1    2    0   89 o   12.870   0.1968   12.870   0.1968   12.870   0.1968 0.000000 0.000000 
1 1 1    2    0   90 o   13.520   0.1997   13.520   0.1997   13.520   0.1997 0.000000 0.000000 
1 1 1    2    0   91 o   6.0340   0.3474   6.0340   0.3474   6.0340   0.3474 0.000000 0.000000 
1 1 1    2    0   92 o   6.9690   0.3044   6.9690   0.3044   6.9690   0.3044 0.000000 0.000000 
1 1 1    2    0   93 o   2.8590   0.6964   2.8590   0.6964   2.8590   0.6964 0.000000 0.000000 
1 1 1    2    0   94 o   5.0950   0.4265   5.0950   0.4265   5.0950   0.4265 0.000000 0.000000 
1 1 1    2    0   95 o   9.7050   0.2389   9.7050   0.2389   9.7050   0.2389 0.000000 0.000000 
1 1 1    2    0   96 o   12.840   0.2111   12.840   0.2111   12.840   0.2111 0.000000 0.000000 
1 1 1    2    0   97 o   11.730   0.2177   11.730   0.2177   11.730   0.2177 0.000000 0.000000 
1 1 1    2    0   98 o   1.7270   0.7247   1.7270   0.7247   1.7270   0.7247 0.000000 0.000000 
1 1 1    2    0   99 o   1.4710   0.6695   1.4710   0.6695   1.4710   0.6695 0.000000 0.000000 
1 1 1    2    0  100 o   7.1520   0.2997   7.1520   0.2997   7.1520   0.2997 0.000000 0.000000 
1 1 1    2    0  101 o   17.950   0.1969   17.950   0.1969   17.950   0.1969 0.000000 0.000000 
1 1 1    2    0  102 f   10.300   0.2468   10.300   0.2468   10.300   0.2468 0.000000 0.000000 
1 1 1    2    0  103 o   10.990   0.2705   10.990   0.2705   10.990   0.2705 0.000000 0.000000 
1 1 1    2    0  104 o   21.840   0.2440   21.840   0.2440   21.840   0.2440 0.000000 0.000000 
1 1 1    2    0  105 o   2.2280   0.7516   2.2280   0.7516   2.2280   0.7516 0.000000 0.000000 
1 1 1    2    0  106 o   1.2740   0.5961   1.2740   0.5961   1.2740   0.5961 0.000000 0.000000 
1 1 1    2    0  107 o   7.1350   0.3086   7.1350   0.3086   7.1350   0.3086 0.000000 0.000000 
1 1 1    2    0  108 o   1.4030   0.6423   1.4030   0.6423   1.4030   0.6423 0.000000 0.000000 
1 1 1    2    0  109 o   2.4630   0.7675   2.4630   0.7675   2.4630   0.7675 0.000000 0.000000 
1 1 1    2    0  110 o   3.2800   0.6056   3.2800   0.6056   3.2800   0.6056 0.000000 0.000000 
1 1 1    2    0  111 o   2.0920   0.7315   2.0920   0.7315   2.0920   0.7315 0.000000 0.000000 
1 1 1    2    0  112 o   2.7620   0.7987   2.7620   0.7987   2.7620   0.7987 0.000000 0.000000 
1 1 1    2    0  113 o   1.3010   0.6235   1.3010   0.6235   1.3010   0.6235 0.000000 0.000000 
1 1 1    2    0  114 o   1.7930   0.7183   1.7930   0.7183   1.7930   0.7183 0.000000 0.000000 
1 1 1    2    0  115 o   2.3000   0.7538   2.3000   0.7538   2.3000   0.7538 0.000000 0.000000 
1 1 1    2    0  116 o   8.6020   0.2835   8.6020   0.2835   8.6020   0.2835 0.000000 0.000000 
1 1 1    2    0  117 o   1.5490   0.6733   1.5490   0.6733   1.5490   0.6733 0.000000 0.000000 
1 1 1    2    2    0 o   10.510   0.1149   10.510   0.1149   10.510   0.1149 0.000000 0.000000 
1 1 1    2    2    1 o   35.320   0.2179   35.460   0.3094   35.190   0.3071 0.2666000 0.4359000 
1 1 1    2    2    2 o   48.940   0.2990   49.070   0.4239   48.820   0.4217 0.2520000 0.5979000 
1 1 1    2    2    3 o   25.880   0.1628   25.930   0.2306   25.830   0.2298 0.9725000E-01 0.3256000 
1 1 1    2    2    4 o   33.190   0.2055   33.180   0.2906   33.200   0.2907 -0.1592000E-01 0.4110000 
1 1 1    2    2    5 o   12.240   0.1213   12.200   0.2029   12.290   0.1331 -0.8569000E-01 0.2427000 
1 1 1    2    2    6 o   52.300   0.2926   52.160   0.3688   52.430   0.4542 -0.2673000 0.5851000 
1 1 1    2    2    7 o   62.190   0.3795   61.980   0.5350   62.400   0.5385 -0.4111000 0.7590000 
1 1 1    2    2    8 o   21.430   0.1700   21.150   0.2738   21.710   0.2015 -0.5542000 0.3399000 
1 1 1    2    2    9 o   26.710   0.1708   26.590   0.2406   26.840   0.2427 -0.2547000 0.3417000 
1 1 1    2    2   10 o   41.030   0.2320   41.170   0.3603   40.880   0.2925 0.2869000 0.4641000 
1 1 1    2    2   11 o   9.8260   0.0881   9.7710   0.1245   9.8800   0.1245 -0.1083000 0.1761000 
1 1 1    2    2   12 o   23.360   0.1251   23.410   0.1774   23.300   0.1764 0.1149000 0.2501000 
1 1 1    2    2   13 o   15.040   0.0836   15.160   0.1089   14.910   0.1269 0.2447000 0.1672000 
1 1 1    2    2   14 o   42.370   0.2003   42.530   0.2630   42.200   0.3022 0.3285000 0.4006000 
1 1 1    2    2   15 o   14.230   0.0812   14.120   0.1048   14.340   0.1239 -0.2232000 0.1623000 
1 1 1    2    2   16 o   33.950   0.1629   33.860   0.2463   34.030   0.2134 -0.1623000 0.3259000 
1 1 1    2    2   17 f   9.2050   0.0778   9.2120   0.1196   9.1990   0.0994 0.1351000E-01 0.1555000 
1 1 1    2    2   18 o   17.510   0.0990   17.510   0.1398   17.510   0.1402 0.1442000E-02 0.1980000 
1 1 1    2    2   19 f   24.480   0.1297   24.480   0.1834   24.480   0.1833 0.4309000E-02 0.2593000 
1 1 1    2    2   20 o   20.670   0.1058   20.750   0.1389   20.600   0.1595 0.1501000 0.2115000 
1 1 1    2    2   21 o   37.290   0.1645   37.360   0.2329   37.220   0.2324 0.1416000 0.3290000 
1 1 1    2    2   22 o   7.4120   0.0670   7.3410   0.0870   7.4840   0.1019 -0.1428000 0.1340000 
1 1 1    2    2   23 o   14.130   0.0868   14.250   0.1222   14.020   0.1232 0.2330000 0.1735000 
1 1 1    2    2   24 o   52.820   0.2648   52.950   0.3750   52.680   0.3739 0.2727000 0.5296000 
1 1 1    2    2   25 o   14.720   0.1086   14.560   0.1520   14.880   0.1553 -0.3214000 0.2173000 
1 1 1    2    2   26 o   40.430   0.2176   40.500   0.2523   40.360   0.3546 0.1484000 0.4352000 
1 1 1    2    2   27 o   21.840   0.1116   22.010   0.1474   21.670   0.1677 0.3332000 0.2233000 
1 1 1    2    2   28 o   29.640   0.1343   29.670   0.1900   29.600   0.1898 0.6664000E-01 0.2685000 
1 1 1    2    2   29 o   6.2790   0.0752   6.3010   0.0981   6.2560   0.1141 0.4542000E-01 0.1505000 
1 1 1    2    2   30 o   18.840   0.1160   18.750   0.1900   18.940   0.1332 -0.1931000 0.2320000 
1 1 1    2    2   31 o   8.2170   0.0895   8.1720   0.1490   8.2610   0.0990 -0.8913000E-01 0.1789000 
1 1 1    2    2   32 o   16.720   0.0945   16.870   0.1436   16.580   0.1229 0.2911000 0.1890000 
1 1 1    2    2   33 o   11.010   0.0807   10.920   0.1238   11.090   0.1036 -0.1677000 0.1614000 
1 1 1    2    2   34 o   36.680   0.1772   36.580   0.2676   36.790   0.2323 -0.2097000 0.3543000 
1 1 1    2    2   35 o   29.860   0.1477   30.190   0.1949   29.530   0.2220 0.6532000 0.2954000 
1 1 1    2    2   36 o   30.480   0.1507   30.440   0.1965   30.530   0.2287 -0.8974000E-01 0.3015000 
1 1 1    2    2   37 o   19.550   0.0988   19.410   0.1389   19.690   0.1407 -0.2750000 0.1977000 
1 1 1    2    2   38 o   8.3580   0.0757   8.3310   0.1058   8.3840   0.1084 -0.5354000E-01 0.1515000 
1 1 1    2    2   39 o   14.630   0.0844   14.660   0.1195   14.600   0.1193 0.5594000E-01 0.1688000 
1 1 1    2    2   40 o   17.260   0.0993   17.210   0.1300   17.320   0.1500 -0.1092000 0.1985000 
1 1 1    2    2   41 o   8.3570   0.0795   8.3770   0.1127   8.3370   0.1122 0.3967000E-01 0.1590000 
1 1 1    2    2   42 o   12.740   0.0882   12.700   0.1331   12.780   0.1157 -0.8172000E-01 0.1764000 
1 1 1    2    2   43 o   12.420   0.0892   12.400   0.1344   12.430   0.1175 -0.2818000E-01 0.1785000 
1 1 1    2    2   44 o   11.930   0.0823   11.900   0.1158   11.960   0.1169 -0.6503000E-01 0.1645000 
1 1 1    2    2   45 o   23.710   0.1247   23.710   0.1878   23.710   0.1642 -0.6271000E-02 0.2494000 
1 1 1    2    2   46 o   6.0170   0.1021   5.9680   0.1553   6.0650   0.1327 -0.9669000E-01 0.2043000 
1 1 1    2    2   47 f   7.2810   0.0943   7.2170   0.1240   7.3450   0.1420 -0.1274000 0.1885000 
1 1 1    2    2   48 o   26.990   0.1392   27.020   0.1823   26.950   0.2105 0.7300000E-01 0.2785000 
1 1 1    2    2   49 o   18.090   0.1069   18.060   0.1401   18.110   0.1615 -0.4863000E-01 0.2138000 
1 1 1    2    2   50 o   19.470   0.1198   19.570   0.1704   19.380   0.1684 0.1868000 0.2396000 
1 1 1    2    2   51 o   8.5020   0.1038   8.2010   0.1489   8.8030   0.1448 -0.6019000 0.2077000 
1 1 1    2    2   52 o   2.5070   0.2480   2.2640   0.4142   2.7490   0.2727 -0.4857000 0.4959000 
1 1 1    2    2   53 o   2.3010   0.2726   2.2140   0.4270   2.3870   0.3391 -0.1733000 0.5452000 
1 1 1    2    2   54 o   16.150   0.1049   16.220   0.1381   16.080   0.1578 0.1387000 0.2097000 
1 1 1    2    2   55 o   13.310   0.1006   13.490   0.1331   13.140   0.1509 0.3467000 0.2012000 
1 1 1    2    2   56 o   7.3050   0.1064   7.3830   0.1503   7.2280   0.1506 0.1551000 0.2128000 
1 1 1    2    2   57 o   20.050   0.1190   20.080   0.1801   20.030   0.1556 0.5572000E-01 0.2380000 
1 1 1    2    2   58 o   20.160   0.1439   20.070   0.2243   20.240   0.1805 -0.1683000 0.2879000 
1 1 1    2    2   59 o   8.3760   0.1323   8.1530   0.2167   8.5990   0.1519 -0.4459000 0.2646000 
1 1 1    2    2   60 o   22.300   0.1438   22.330   0.2349   22.270   0.1660 0.6718000E-01 0.2876000 
1 1 1    2    2   61 o   19.230   0.1179   19.420   0.1786   19.040   0.1539 0.3796000 0.2357000 
1 1 1    2    2   62 o   17.450   0.1150   17.320   0.1486   17.580   0.1756 -0.2572000 0.2301000 
1 1 1    2    2   63 o   23.860   0.1343   23.730   0.1744   23.990   0.2043 -0.2619000 0.2686000 
1 1 1    2    2   64 o   40.430   0.1850   40.470   0.2623   40.380   0.2611 0.8794000E-01 0.3701000 
1 1 1    2    2   65 o   2.1810   0.3460   2.6090   0.4432   1.7530   0.5314 0.8555000 0.6919000 
1 1 1    2    2   66 o   10.970   0.1080   10.860   0.1529   11.080   0.1526 -0.2210000 0.2160000 
1 1 1    2    2   67 o   22.830   0.1321   22.820   0.1731   22.850   0.1997 -0.3002000E-01 0.2643000 
1 1 1    2    2   68 o   20.040   0.1244   19.940   0.1638   20.140   0.1872 -0.2064000 0.2487000 
1 1 1    2    2   69 o   23.400   0.1352   23.370   0.2051   23.430   0.1764 -0.6591000E-01 0.2705000 
1 1 1    2    2   70 o   15.310   0.1086   15.420   0.1532   15.200   0.1540 0.2276000 0.2172000 
1 1 1    2    2   71 o   12.530   0.1165   12.700   0.1739   12.350   0.1550 0.3454000 0.2329000 
1 1 1    2    2   72 o   23.100   0.1348   23.160   0.2028   23.030   0.1775 0.1239000 0.2695000 
1 1 1    2    2   73 o   26.010   0.1552   26.050   0.2184   25.960   0.2205 0.9154000E-01 0.3104000 
1 1 1    2    2   74 o   27.620   0.1513   27.780   0.1985   27.470   0.2283 0.3090000 0.3026000 
1 1 1    2    2   75 o   14.030   0.1215   13.960   0.1588   14.090   0.1838 -0.1208000 0.2429000 
1 1 1    2    2   76 o   17.050   0.1252   17.260   0.1646   16.840   0.1886 0.4127000 0.2503000 
1 1 1    2    2   77 o   9.5510   0.1406   9.3400   0.1852   9.7620   0.2116 -0.4214000 0.2812000 
1 1 1    2    2   78 o   6.4340   0.1845   6.7890   0.2715   6.0780   0.2499 0.7107000 0.3690000 
1 1 1    2    2   79 o   22.090   0.1384   22.240   0.2099   21.950   0.1806 0.2874000 0.2769000 
1 1 1    2    2   80 o   10.410   0.1449   10.320   0.1952   10.500   0.2143 -0.1821000 0.2899000 
1 1 1    2    2   81 o   9.8390   0.1518   9.9360   0.2019   9.7410   0.2268 0.1951000 0.3036000 
1 1 1    2    2   82 o   13.180   0.1362   13.240   0.1819   13.110   0.2027 0.1298000 0.2724000 
1 1 1    2    2   83 o   4.7450   0.2635   4.8760   0.3720   4.6140   0.3733 0.2615000 0.5270000 
1 1 1    2    2   84 o   10.740   0.1555   10.860   0.2380   10.630   0.2003 0.2330000 0.3111000 
1 1 1    2    2   85 o   10.740   0.1846   10.630   0.3075   10.850   0.2045 -0.2192000 0.3693000 
1 1 1    2    2   86 o   18.400   0.1420   18.400   0.2154   18.410   0.1851 -0.5171000E-02 0.2840000 
1 1 1    2    2   87 o   11.560   0.1467   11.560   0.2091   11.560   0.2058 -0.1061000E-02 0.2934000 
1 1 1    2    2   88 o   12.720   0.1567   12.730   0.2042   12.720   0.2378 0.1588000E-01 0.3134000 
1 1 1    2    2   89 o   21.020   0.1488   21.060   0.1931   20.980   0.2265 0.8215000E-01 0.2977000 
1 1 1    2    2   90 o   20.480   0.1371   20.670   0.1944   20.300   0.1934 0.3685000 0.2742000 
1 1 1    2    2   91 o   10.170   0.1651   10.170   0.2348   10.160   0.2323 0.1119000E-01 0.3303000 
1 1 1    2    2   92 o   6.4700   0.2329   6.5110   0.3250   6.4300   0.3338 0.8116000E-01 0.4659000 
1 1 1    2    2   93 o   7.2520   0.2107   7.2990   0.2938   7.2050   0.3020 0.9350000E-01 0.4213000 
1 1 1    2    2   94 f   6.8150   0.2195   6.7410   0.3129   6.8890   0.3080 -0.1484000 0.4390000 
1 1 1    2    2   95 o   3.5040   0.4135   3.2160   0.6336   3.7910   0.5314 -0.5750000 0.8270000 
1 1 1    2    2   96 o   6.1240   0.2416   5.9020   0.3526   6.3460   0.3302 -0.4441000 0.4831000 
1 1 1    2    2   97 o   8.4780   0.1980   8.5160   0.2938   8.4400   0.2654 0.7576000E-01 0.3959000 
1 1 1    2    2   98 o   12.260   0.1619   12.250   0.2406   12.270   0.2167 -0.1665000E-01 0.3238000 
1 1 1    2    2   99 o   7.7320   0.2196   8.1980   0.2765   7.2660   0.3413 0.9320000 0.4392000 
1 1 1    2    2  100 o   12.790   0.1656   12.930   0.2224   12.660   0.2453 0.2685000 0.3311000 
1 1 1    2    2  101 o   1.9630   0.5400   1.9860   0.7461   1.9400   0.7808 0.4658000E-01 1.080000 
1 1 1    2    2  102 o   2.8830   0.5231   2.9060   0.6978   2.8610   0.7796 0.4490000E-01 1.046000 
1 1 1    2    2  103 o   14.780   0.1620   14.800   0.2469   14.760   0.2096 0.4188000E-01 0.3239000 
1 1 1    2    2  104 o   4.4490   0.3572   4.6910   0.5057   4.2060   0.5046 0.4843000 0.7144000 
1 1 1    2    2  105 o   5.2400   0.2887   4.9940   0.4263   5.4860   0.3895 -0.4925000 0.5774000 
1 1 1    2    2  106 o   1.8510   0.5182   1.7040   0.6984   1.9990   0.7658 -0.2950000 1.036000 
1 1 1    2    2  107 o   3.9370   0.3864   3.8360   0.5209   4.0390   0.5707 -0.2032000 0.7727000 
1 1 1    2    2  108 o   4.5940   0.3168   5.0040   0.4001   4.1840   0.4913 0.8194000 0.6336000 
1 1 1    2    2  109 o   11.060   0.1770   10.940   0.2669   11.170   0.2326 -0.2306000 0.3541000 
1 1 1    2    2  110 o   1.7570   0.5146   1.5360   0.7154   1.9790   0.7399 -0.4432000 1.029000 
1 1 1    2    2  111 o   1.8840   0.5333   1.9300   0.7722   1.8390   0.7358 0.9082000E-01 1.067000 
1 1 1    2    2  112 o   3.4490   0.4411   3.5950   0.5976   3.3030   0.6489 0.2918000 0.8822000 
1 1 1    2    2  113 o   6.5150   0.2643   6.4310   0.3352   6.6000   0.4088 -0.1691000 0.5286000 
1 1 1    2    2  114 o   2.1140   0.5326   1.5900   0.6826   2.6370   0.8179 -1.047000 1.065000 
1 1 1    2    2  115 o   4.2640   0.3583   4.4700   0.4558   4.0570   0.5529 0.4130000 0.7166000 
1 1 1    2    2  116 o   4.2460   0.3560   3.9890   0.5240   4.5030   0.4820 -0.5144000 0.7120000 
1 1 1    2    2  117 o   2.5210   0.4781   3.2700   0.6313   1.7720   0.7182 1.498000 0.9562000 
1 1 1    2    4    0 o   76.700   0.6622   76.700   0.6622   76.700   0.6622 0.000000 0.000000 
1 1 1    2    4    1 o   20.240   0.1427   20.260   0.2017   20.230   0.2019 0.3348000E-01 0.2854000 
1 1 1    2    4    2 o   49.330   0.3059   48.970   0.4295   49.690   0.4356 -0.7199000 0.6117000 
1 1 1    2    4    3 o   40.090   0.2519   40.460   0.3592   39.720   0.3531 0.7400000 0.5037000 
1 1 1    2    4    4 o   24.520   0.1510   24.560   0.1924   24.490   0.2326 0.7651000E-01 0.3019000 
1 1 1    2    4    5 o   22.680   0.1285   22.680   0.1817   22.670   0.1816 0.7034000E-02 0.2569000 
1 1 1    2    4    6 o   79.810   0.4454   79.670   0.5621   79.960   0.6911 -0.2849000 0.8908000 
1 1 1    2    4    7 o   35.870   0.2093   36.120   0.2663   35.620   0.3229 0.5017000 0.4185000 
1 1 1    2    4    8 o   31.910   0.2077   31.850   0.2935   31.970   0.2940 -0.1162000 0.4154000 
1 1 1    2    4    9 o   41.560   0.2623   41.640   0.3718   41.490   0.3701 0.1448000 0.5247000 
1 1 1    2    4   10 o   64.390   0.3961   64.700   0.5630   64.070   0.5574 0.6292000 0.7923000 
1 1 1    2    4   11 o   29.840   0.1964   29.890   0.2783   29.790   0.2772 0.9542000E-01 0.3928000 
1 1 1    2    4   12 o   23.280   0.2005   23.240   0.3294   23.310   0.2287 -0.6846000E-01 0.4010000 
1 1 1    2    4   13 o   14.610   0.1560   14.710   0.2604   14.510   0.1720 0.1950000 0.3121000 
1 1 1    2    4   14 o   11.860   0.1474   11.830   0.2449   11.880   0.1640 -0.5039000E-01 0.2947000 
1 1 1    2    4   15 o   36.880   0.2359   36.680   0.3319   37.080   0.3352 -0.3978000 0.4717000 
1 1 1    2    4   16 o   38.460   0.2966   38.820   0.3489   38.100   0.4799 0.7165000 0.5933000 
1 1 1    2    4   17 o   33.470   0.3062   33.470   0.3062  ?   ?       ?      ? 
1 1 1    2    4   18 o   26.610   0.2538   26.610   0.2538  ?   ?       ?      ? 
1 1 1    2    4   19 o   26.670   0.2542   26.670   0.2542  ?   ?       ?      ? 
1 1 1    2    4   20 o   17.680   0.1363   17.550   0.1920   17.810   0.1935 -0.2621000 0.2726000 
1 1 1    2    4   21 o   15.050   0.1151   15.020   0.1775   15.070   0.1465 -0.4591000E-01 0.2301000 
1 1 1    2    4   22 o   55.500   0.3143   55.630   0.4876   55.360   0.3966 0.2673000 0.6286000 
1 1 1    2    4   23 f   17.260   0.1548   17.340   0.2668   17.180   0.1571 0.1669000 0.3096000 
1 1 1    2    4   24 o   28.140   0.1705   27.990   0.2614   28.280   0.2190 -0.2905000 0.3410000 
1 1 1    2    4   25 o   10.960   0.1044   11.040   0.1586   10.880   0.1357 0.1622000 0.2087000 
1 1 1    2    4   26 o   33.170   0.1649   33.340   0.2167   33.000   0.2486 0.3422000 0.3298000 
1 1 1    2    4   27 o   14.460   0.1142   14.580   0.1764   14.350   0.1451 0.2298000 0.2284000 
1 1 1    2    4   28 o   10.440   0.0970   10.280   0.1373   10.600   0.1371 -0.3149000 0.1940000 
1 1 1    2    4   29 o   10.180   0.0914   10.220   0.1390   10.150   0.1187 0.6897000E-01 0.1828000 
1 1 1    2    4   30 o   12.910   0.0939   13.020   0.1429   12.810   0.1218 0.2057000 0.1877000 
1 1 1    2    4   31 o   20.890   0.1153   21.010   0.1523   20.760   0.1731 0.2494000 0.2306000 
1 1 1    2    4   32 o   26.450   0.1373   26.350   0.1793   26.540   0.2080 -0.1889000 0.2746000 
1 1 1    2    4   33 o   17.630   0.1051   17.610   0.1375   17.650   0.1590 -0.3780000E-01 0.2102000 
1 1 1    2    4   34 o   17.140   0.1038   17.040   0.1349   17.240   0.1577 -0.2032000 0.2075000 
1 1 1    2    4   35 o   13.090   0.0989   12.950   0.1371   13.230   0.1427 -0.2759000 0.1979000 
1 1 1    2    4   36 o   13.810   0.0886   13.740   0.1239   13.870   0.1267 -0.1291000 0.1772000 
1 1 1    2    4   37 o   10.020   0.0852   9.9200   0.1197   10.110   0.1213 -0.1937000 0.1704000 
1 1 1    2    4   38 o   20.640   0.1079   20.650   0.1521   20.630   0.1530 0.1902000E-01 0.2157000 
1 1 1    2    4   39 o   28.240   0.1349   28.380   0.1910   28.110   0.1906 0.2735000 0.2699000 
1 1 1    2    4   40 o   26.600   0.1292   26.600   0.1819   26.600   0.1834 0.7973000E-03 0.2583000 
1 1 1    2    4   41 f   4.7990   0.1261   4.6790   0.1629   4.9180   0.1925 -0.2397000 0.2522000 
1 1 1    2    4   42 o   33.500   0.1674   33.460   0.2522   33.530   0.2203 -0.6216000E-01 0.3348000 
1 1 1    2    4   43 o   13.210   0.1022   13.160   0.1431   13.270   0.1461 -0.1089000 0.2045000 
1 1 1    2    4   44 o   7.4000   0.1025   7.2610   0.1348   7.5390   0.1546 -0.2778000 0.2051000 
1 1 1    2    4   45 o   5.2960   0.1251   5.3000   0.1561   5.2930   0.1954 0.6900000E-02 0.2501000 
1 1 1    2    4   46 o   5.1000   0.1589   5.3540   0.1842   4.8470   0.2590 0.5068000 0.3178000 
1 1 1    2    4   47 o   11.320   0.1158   11.450   0.1282   11.180   0.1929 0.2668000 0.2317000 
1 1 1    2    4   48 o   43.570   0.2120   43.520   0.2771   43.610   0.3210 -0.8546000E-01 0.4240000 
1 1 1    2    4   49 o   17.290   0.1091   17.140   0.1443   17.440   0.1636 -0.2987000 0.2182000 
1 1 1    2    4   50 o   17.920   0.1188   18.020   0.1687   17.820   0.1674 0.2073000 0.2377000 
1 1 1    2    4   51 o   5.2370   0.1458   5.0700   0.2050   5.4040   0.2072 -0.3336000 0.2915000 
1 1 1    2    4   52 o   12.590   0.0968   12.650   0.1362   12.540   0.1376 0.1165000 0.1936000 
1 1 1    2    4   53 o   30.010   0.1446   30.030   0.2039   30.000   0.2050 0.3162000E-01 0.2891000 
1 1 1    2    4   54 o   4.3910   0.1827   4.5630   0.2369   4.2190   0.2782 0.3443000 0.3654000 
1 1 1    2    4   55 o   25.750   0.1507   25.720   0.2121   25.780   0.2142 -0.6116000E-01 0.3014000 
1 1 1    2    4   56 o   23.530   0.1336   23.660   0.2030   23.410   0.1737 0.2454000 0.2672000 
1 1 1    2    4   57 o   7.7460   0.1421   7.6680   0.2346   7.8250   0.1604 -0.1571000 0.2842000 
1 1 1    2    4   58 o   16.700   0.1321   16.960   0.2184   16.440   0.1488 0.5266000 0.2642000 
1 1 1    2    4   59 o   12.030   0.1018   12.050   0.1435   12.010   0.1443 0.4017000E-01 0.2035000 
1 1 1    2    4   60 o   3.1710   0.2217   2.9770   0.3328   3.3640   0.2931 -0.3873000 0.4434000 
1 1 1    2    4   61 o   6.9480   0.1243   6.8410   0.1775   7.0560   0.1739 -0.2158000 0.2485000 
1 1 1    2    4   62 o   16.120   0.1155   16.190   0.1505   16.050   0.1753 0.1411000 0.2310000 
1 1 1    2    4   63 o   45.410   0.2221   45.750   0.2929   45.070   0.3339 0.6830000 0.4442000 
1 1 1    2    4   64 o   9.4460   0.1127   9.4960   0.1582   9.3960   0.1606 0.9921000E-01 0.2254000 
1 1 1    2    4   65 o   30.710   0.1499   30.710   0.2120   30.720   0.2121 -0.9840000E-02 0.2999000 
1 1 1    2    4   66 o   6.8190   0.1359   6.7560   0.1921   6.8820   0.1922 -0.1252000 0.2717000 
1 1 1    2    4   67 o   22.710   0.1244   22.690   0.1756   22.740   0.1764 -0.4854000E-01 0.2489000 
1 1 1    2    4   68 o   11.730   0.1168   11.760   0.1718   11.710   0.1582 0.4574000E-01 0.2336000 
1 1 1    2    4   69 o   3.7000   0.2461   3.4170   0.3871   3.9820   0.3041 -0.5650000 0.4923000 
1 1 1    2    4   70 o   3.8690   0.2608   3.3620   0.3960   4.3760   0.3394 -1.014000 0.5216000 
1 1 1    2    4   71 o   22.810   0.1368   22.790   0.1783   22.840   0.2076 -0.5139000E-01 0.2737000 
1 1 1    2    4   72 o   17.840   0.1176   18.100   0.1665   17.580   0.1662 0.5221000 0.2353000 
1 1 1    2    4   73 o   9.8870   0.1557   9.8380   0.1746   9.9350   0.2579 -0.9670000E-01 0.3115000 
1 1 1    2    4   74 o   8.5360   0.1720   8.3370   0.1965   8.7340   0.2824 -0.3971000 0.3441000 
1 1 1    2    4   75 o   23.900   0.1439   24.000   0.1878   23.800   0.2182 0.1916000 0.2879000 
1 1 1    2    4   76 o   16.880   0.1308   16.850   0.1695   16.900   0.1994 -0.5423000E-01 0.2617000 
1 1 1    2    4   77 o   11.600   0.1605   11.760   0.2466   11.430   0.2054 0.3318000 0.3209000 
1 1 1    2    4   78 o   17.350   0.1413   17.230   0.2007   17.480   0.1990 -0.2459000 0.2826000 
1 1 1    2    4   79 o   15.400   0.1432   15.350   0.2051   15.450   0.1998 -0.1060000 0.2863000 
1 1 1    2    4   80 o   18.350   0.1288   18.270   0.1811   18.430   0.1831 -0.1651000 0.2575000 
1 1 1    2    4   81 o   9.4620   0.1539   9.4590   0.2196   9.4650   0.2155 -0.5357000E-02 0.3077000 
1 1 1    2    4   82 o   28.830   0.1645   28.740   0.2489   28.920   0.2150 -0.1781000 0.3289000 
1 1 1    2    4   83 o   15.580   0.1449   15.440   0.2209   15.730   0.1875 -0.2827000 0.2897000 
1 1 1    2    4   84 o   11.300   0.1659   10.870   0.2579   11.730   0.2086 -0.8621000 0.3317000 
1 1 1    2    4   85 o   10.160   0.1883   10.290   0.2672   10.020   0.2654 0.2686000 0.3766000 
1 1 1    2    4   86 o   8.9520   0.1764   8.9960   0.2521   8.9080   0.2470 0.8826000E-01 0.3529000 
1 1 1    2    4   87 o   12.820   0.1470   12.740   0.2111   12.890   0.2047 -0.1467000 0.2941000 
1 1 1    2    4   88 o   14.910   0.1536   14.780   0.2003   15.040   0.2330 -0.2615000 0.3073000 
1 1 1    2    4   89 o   14.220   0.1572   14.070   0.2030   14.370   0.2400 -0.3037000 0.3143000 
1 1 1    2    4   90 o   6.2430   0.2790   6.4900   0.3276   5.9960   0.4516 0.4938000 0.5579000 
1 1 1    2    4   91 o   3.3570   0.4557   2.8990   0.7145   3.8150   0.5657 -0.9158000 0.9113000 
1 1 1    2    4   92 o   8.9870   0.1864   9.0610   0.2618   8.9130   0.2653 0.1486000 0.3727000 
1 1 1    2    4   93 o   6.4830   0.2394   6.3940   0.3404   6.5720   0.3368 -0.1780000 0.4788000 
1 1 1    2    4   94 o   2.7570   0.5294   2.4190   0.7998   3.0950   0.6937 -0.6762000 1.059000 
1 1 1    2    4   95 o   4.3160   0.3756   4.1820   0.5820   4.4510   0.4751 -0.2684000 0.7513000 
1 1 1    2    4   96 o   3.4080   0.4642   2.2250   0.8048   4.5900   0.4628 -2.365000 0.9284000 
1 1 1    2    4   97 o   14.320   0.1508   14.190   0.2121   14.450   0.2145 -0.2617000 0.3017000 
1 1 1    2    4   98 o   5.1920   0.3052   5.0950   0.4429   5.2890   0.4202 -0.1940000 0.6105000 
1 1 1    2    4   99 o   3.8500   0.4858   3.5770   0.6113   4.1230   0.7553 -0.5457000 0.9717000 
1 1 1    2    4  100 f   3.8020   0.5012   3.9560   0.5701   3.6480   0.8244 0.3084000 1.002000 
1 1 1    2    4  101 o   7.7090   0.2207   8.4230   0.2873   6.9950   0.3351 1.428000 0.4414000 
1 1 1    2    4  102 o   9.2750   0.1899   9.6730   0.2632   8.8770   0.2739 0.7960000 0.3799000 
1 1 1    2    4  103 o   6.8190   0.2704   7.1920   0.3830   6.4470   0.3818 0.7453000 0.5408000 
1 1 1    2    4  104 o   3.8300   0.4642   4.1000   0.6438   3.5590   0.6690 0.5408000 0.9285000 
1 1 1    2    4  105 o   5.6050   0.2847   5.3540   0.4249   5.8550   0.3790 -0.5017000 0.5694000 
1 1 1    2    4  106 o   6.8410   0.2384   7.0990   0.3247   6.5820   0.3491 0.5174000 0.4768000 
1 1 1    2    4  107 o   1.7350   0.5087   1.8240   0.7340   1.6460   0.7047 0.1776000 1.017000 
1 1 1    2    4  108 o   1.5830   0.4907   1.3810   0.6548   1.7840   0.7310 -0.4036000 0.9814000 
1 1 1    2    4  109 o   4.7300   0.4009   5.1630   0.6211   4.2980   0.5071 0.8648000 0.8018000 
1 1 1    2    4  110 o   9.0620   0.2145   9.1280   0.3229   8.9950   0.2824 0.1338000 0.4290000 
1 1 1    2    4  111 o   4.9900   0.3225   4.8490   0.4809   5.1320   0.4298 -0.2825000 0.6450000 
1 1 1    2    4  112 o   8.1900   0.2076   8.4840   0.2870   7.8970   0.3000 0.5873000 0.4151000 
1 1 1    2    4  113 o   2.0360   0.5267   2.2850   0.7625   1.7860   0.7267 0.4991000 1.053000 
1 1 1    2    4  114 o   6.1510   0.2781   6.0420   0.3677   6.2590   0.4174 -0.2170000 0.5562000 
1 1 1    2    4  115 o   3.0540   0.5447   3.1800   0.7133   2.9270   0.8234 0.2537000 1.089000 
1 1 1    2    4  116 o   3.2640   0.4779   3.1140   0.6951   3.4140   0.6562 -0.2992000 0.9559000 
1 1 1    2    6    0 f   44.140   0.5611   44.140   0.5611   44.140   0.5611 0.000000 0.000000 
1 1 1    2    6    1 o   20.280   0.2173   20.470   0.3096   20.090   0.3050 0.3797000 0.4346000 
1 1 1    2    6    2 o   20.010   0.2165   20.200   0.3086   19.830   0.3037 0.3672000 0.4329000 
1 1 1    2    6    3 o   45.420   0.4068   45.220   0.5733   45.610   0.5773 -0.3963000 0.8137000 
1 1 1    2    6    4 o   26.940   0.1877   26.790   0.2633   27.090   0.2675 -0.3020000 0.3753000 
1 1 1    2    6    5 o   38.460   0.2278   38.380   0.3517   38.550   0.2894 -0.1666000 0.4555000 
1 1 1    2    6    6 o   27.800   0.1758   27.440   0.2690   28.160   0.2264 -0.7172000 0.3516000 
1 1 1    2    6    7 o   51.950   0.3268   51.690   0.4595   52.200   0.4647 -0.5073000 0.6535000 
1 1 1    2    6    8 o   25.230   0.2242   25.450   0.2550   25.000   0.3687 0.4568000 0.4483000 
1 1 1    2    6    9 o   30.790   0.2976   30.630   0.4136   30.960   0.4280 -0.3295000 0.5952000 
1 1 1    2    6   10 f   42.250   0.3858   41.980   0.5385   42.520   0.5527 -0.5323000 0.7717000 
1 1 1    2    6   11 o   14.650   0.2041   14.850   0.2753   14.450   0.3014 0.3998000 0.4082000 
1 1 1    2    6   12 o   29.060   0.2443   29.100   0.3978   29.010   0.2835 0.8985000E-01 0.4885000 
1 1 1    2    6   13 o   41.960   0.2703   42.040   0.3830   41.880   0.3815 0.1635000 0.5406000 
1 1 1    2    6   14 o   18.000   0.1517   18.070   0.2157   17.920   0.2134 0.1549000 0.3034000 
1 1 1    2    6   15 o   41.770   0.2697   41.810   0.3819   41.730   0.3810 0.7836000E-01 0.5395000 
1 1 1    2    6   16 o   50.230   0.3176   50.170   0.4488   50.290   0.4495 -0.1194000 0.6352000 
1 1 1    2    6   17 o   28.320   0.1973   28.450   0.2810   28.200   0.2770 0.2557000 0.3946000 
1 1 1    2    6   18 o   7.3090   0.1539   7.1580   0.2181   7.4600   0.2172 -0.3021000 0.3078000 
1 1 1    2    6   19 o   8.9860   0.1405   8.8370   0.2009   9.1340   0.1965 -0.2966000 0.2810000 
1 1 1    2    6   20 o   18.430   0.1526   18.490   0.2158   18.360   0.2159 0.1304000 0.3053000 
1 1 1    2    6   21 o   28.710   0.1990   28.960   0.2830   28.470   0.2799 0.4907000 0.3981000 
1 1 1    2    6   22 o   19.470   0.1560   19.500   0.2201   19.430   0.2212 0.6323000E-01 0.3120000 
1 1 1    2    6   23 o   26.570   0.1881   26.520   0.2658   26.620   0.2662 -0.1094000 0.3761000 
1 1 1    2    6   24 o   26.540   0.1882   26.340   0.2642   26.740   0.2682 -0.4059000 0.3765000 
1 1 1    2    6   25 o   12.580   0.1383   12.580   0.1946   12.590   0.1965 -0.9962000E-02 0.2766000 
1 1 1    2    6   26 o   25.780   0.1842   25.820   0.2619   25.750   0.2591 0.6589000E-01 0.3684000 
1 1 1    2    6   27 o   18.560   0.1529   18.640   0.2173   18.480   0.2151 0.1636000 0.3058000 
1 1 1    2    6   28 o   19.650   0.1578   19.650   0.2248   19.640   0.2214 0.1451000E-01 0.3155000 
1 1 1    2    6   29 o   14.680   0.1425   14.770   0.2013   14.590   0.2017 0.1763000 0.2849000 
1 1 1    2    6   30 o   7.4700   0.1579   7.6460   0.2142   7.2940   0.2321 0.3512000 0.3158000 
1 1 1    2    6   31 o   11.490   0.1275   11.310   0.1992   11.680   0.1591 -0.3641000 0.2549000 
1 1 1    2    6   32 o   15.840   0.1453   15.770   0.2051   15.900   0.2058 -0.1211000 0.2906000 
1 1 1    2    6   33 o   24.120   0.1445   24.100   0.2026   24.130   0.2061 -0.2993000E-01 0.2890000 
1 1 1    2    6   34 o   14.190   0.1157   14.170   0.1620   14.210   0.1652 -0.3127000E-01 0.2314000 
1 1 1    2    6   35 o   11.560   0.1269   11.800   0.1569   11.320   0.1996 0.4834000 0.2538000 
1 1 1    2    6   36 o   6.4240   0.1359   6.4410   0.1855   6.4070   0.1986 0.3358000E-01 0.2717000 
1 1 1    2    6   37 o   15.690   0.1315   15.790   0.2000   15.580   0.1706 0.2049000 0.2629000 
1 1 1    2    6   38 o   12.530   0.1252   12.580   0.1886   12.490   0.1648 0.9680000E-01 0.2504000 
1 1 1    2    6   39 o   6.4350   0.1360   6.2790   0.1910   6.5920   0.1935 -0.3131000 0.2719000 
1 1 1    2    6   40 f   9.9280   0.1177   9.8940   0.1639   9.9620   0.1689 -0.6746000E-01 0.2353000 
1 1 1    2    6   41 o   22.460   0.1404   22.360   0.1951   22.560   0.2019 -0.2039000 0.2808000 
1 1 1    2    6   42 o   7.6140   0.2051   7.9440   0.1512   7.2840   0.3813 0.6605000 0.4102000 
1 1 1    2    6   43 o   10.930   0.1910   11.010   0.1484   10.860   0.3519 0.1461000 0.3819000 
1 1 1    2    6   44 o   16.540   0.1303   16.300   0.1503   16.790   0.2128 -0.4859000 0.2605000 
1 1 1    2    6   45 o   6.7500   0.1428   6.6240   0.1804   6.8760   0.2213 -0.2513000 0.2855000 
1 1 1    2    6   46 o   13.920   0.1104   14.000   0.1476   13.840   0.1643 0.1659000 0.2209000 
1 1 1    2    6   47 o   25.180   0.1500   25.070   0.2113   25.300   0.2129 -0.2262000 0.2999000 
1 1 1    2    6   48 o   11.060   0.1132   11.040   0.1686   11.090   0.1512 -0.4772000E-01 0.2265000 
1 1 1    2    6   49 o   4.2470   0.2100   4.2020   0.3355   4.2910   0.2526 -0.8981000E-01 0.4200000 
1 1 1    2    6   50 o   26.290   0.1468   26.280   0.2213   26.310   0.1930 -0.3512000E-01 0.2937000 
1 1 1    2    6   51 o   21.210   0.1402   21.190   0.1965   21.230   0.2001 -0.4982000E-01 0.2805000 
1 1 1    2    6   52 o   11.420   0.1178   11.380   0.1500   11.450   0.1818 -0.6447000E-01 0.2357000 
1 1 1    2    6   53 o   25.750   0.1349   25.690   0.1902   25.800   0.1914 -0.1140000 0.2699000 
1 1 1    2    6   54 o   11.270   0.1153   11.540   0.1710   11.010   0.1548 0.5213000 0.2307000 
1 1 1    2    6   55 o   18.970   0.1278   19.100   0.1964   18.840   0.1637 0.2572000 0.2557000 
1 1 1    2    6   56 o   7.5810   0.1432   7.6270   0.2236   7.5340   0.1789 0.9270000E-01 0.2864000 
1 1 1    2    6   57 o   20.490   0.1204   20.490   0.1700   20.490   0.1705 -0.1713000E-02 0.2408000 
1 1 1    2    6   58 f   10.740   0.1132   10.770   0.1565   10.710   0.1637 0.6574000E-01 0.2265000 
1 1 1    2    6   59 o   26.390   0.1381   26.220   0.1944   26.560   0.1961 -0.3346000 0.2761000 
1 1 1    2    6   60 o   7.1360   0.1455   7.1650   0.1888   7.1080   0.2215 0.5681000E-01 0.2910000 
1 1 1    2    6   61 o   27.840   0.1542   28.080   0.2036   27.590   0.2317 0.4862000 0.3084000 
1 1 1    2    6   62 o   36.370   0.1736   36.310   0.2450   36.440   0.2461 -0.1232000 0.3472000 
1 1 1    2    6   63 o   18.210   0.1178   18.180   0.1660   18.240   0.1671 -0.5343000E-01 0.2355000 
1 1 1    2    6   64 o   14.290   0.1151   14.160   0.1620   14.420   0.1634 -0.2631000 0.2301000 
1 1 1    2    6   65 o   12.950   0.1228   12.830   0.1831   13.060   0.1636 -0.2379000 0.2456000 
1 1 1    2    6   66 o   26.040   0.1488   25.920   0.2225   26.160   0.1976 -0.2430000 0.2976000 
1 1 1    2    6   67 o   22.500   0.1384   22.540   0.2067   22.450   0.1842 0.9593000E-01 0.2769000 
1 1 1    2    6   68 o   5.0890   0.1904   5.1860   0.2554   4.9930   0.2824 0.1932000 0.3808000 
1 1 1    2    6   69 o   7.6000   0.1495   7.8450   0.2011   7.3550   0.2212 0.4899000 0.2990000 
1 1 1    2    6   70 o   20.930   0.1382   21.040   0.1799   20.820   0.2099 0.2281000 0.2764000 
1 1 1    2    6   71 o   10.900   0.1700   11.010   0.1934   10.790   0.2796 0.2190000 0.3400000 
1 1 1    2    6   72 o   18.570   0.1434   18.600   0.1957   18.540   0.2098 0.6354000E-01 0.2869000 
1 1 1    2    6   73 o   6.3120   0.2157   6.4250   0.2466   6.1980   0.3539 0.2270000 0.4314000 
1 1 1    2    6   74 o   4.2400   0.2980   3.7130   0.4159   4.7660   0.4268 -1.053000 0.5959000 
1 1 1    2    6   75 o   31.340   0.1741   31.490   0.2255   31.180   0.2653 0.3139000 0.3482000 
1 1 1    2    6   76 o   5.0890   0.2472   5.1390   0.3621   5.0400   0.3365 0.9846000E-01 0.4943000 
1 1 1    2    6   77 o   5.7150   0.2317   5.7250   0.3395   5.7050   0.3155 0.1983000E-01 0.4634000 
1 1 1    2    6   78 o   15.450   0.1450   15.440   0.2185   15.460   0.1906 -0.1338000E-01 0.2900000 
1 1 1    2    6   79 o   15.610   0.1438   15.580   0.2176   15.640   0.1881 -0.6516000E-01 0.2877000 
1 1 1    2    6   80 o   13.430   0.1415   13.240   0.1998   13.620   0.2006 -0.3826000 0.2831000 
1 1 1    2    6   81 o   14.990   0.1371   15.090   0.1926   14.890   0.1951 0.2085000 0.2742000 
1 1 1    2    6   82 o   7.4020   0.1975   7.3840   0.2790   7.4190   0.2797 -0.3500000E-01 0.3951000 
1 1 1    2    6   83 o   10.420   0.1774   10.550   0.2739   10.290   0.2256 0.2651000 0.3548000 
1 1 1    2    6   84 o   5.7360   0.2880   5.5700   0.4461   5.9010   0.3645 -0.3316000 0.5761000 
1 1 1    2    6   85 o   10.540   0.1656   10.550   0.2335   10.520   0.2350 0.3289000E-01 0.3313000 
1 1 1    2    6   86 o   9.8630   0.1746   10.170   0.2367   9.5580   0.2569 0.6101000 0.3493000 
1 1 1    2    6   87 o   10.710   0.1679   10.650   0.2347   10.780   0.2401 -0.1329000 0.3358000 
1 1 1    2    6   88 o   13.360   0.1632   13.280   0.2141   13.440   0.2462 -0.1627000 0.3263000 
1 1 1    2    6   89 o   7.3000   0.2439   7.4160   0.3033   7.1840   0.3822 0.2323000 0.4879000 
1 1 1    2    6   90 o   6.8740   0.2366   6.7430   0.3374   7.0040   0.3318 -0.2605000 0.4732000 
1 1 1    2    6   91 o   17.400   0.1471   17.340   0.2054   17.450   0.2105 -0.1082000 0.2941000 
1 1 1    2    6   92 o   5.7230   0.2901   5.6360   0.4208   5.8100   0.3994 -0.1731000 0.5801000 
1 1 1    2    6   93 o   8.5560   0.2071   8.6130   0.2984   8.4980   0.2873 0.1153000 0.4142000 
1 1 1    2    6   94 o   13.800   0.1547   13.970   0.2156   13.620   0.2219 0.3559000 0.3094000 
1 1 1    2    6   95 o   6.7080   0.2423   6.6520   0.3395   6.7640   0.3458 -0.1121000 0.4846000 
1 1 1    2    6   96 o   10.580   0.1928   10.780   0.2465   10.380   0.2965 0.4036000 0.3856000 
1 1 1    2    6   97 o   9.6720   0.2092   9.9120   0.2648   9.4310   0.3240 0.4815000 0.4185000 
1 1 1    2    6   98 o   14.830   0.1721   14.850   0.2176   14.800   0.2666 0.4490000E-01 0.3441000 
1 1 1    2    6   99 o   7.8350   0.2549   7.8050   0.3263   7.8650   0.3916 -0.5967000E-01 0.5098000 
1 1 1    2    6  100 o   12.660   0.1760   12.530   0.2360   12.800   0.2612 -0.2740000 0.3520000 
1 1 1    2    6  101 o   7.8810   0.2282   8.0550   0.3038   7.7070   0.3404 0.3480000 0.4563000 
1 1 1    2    6  102 o   5.6120   0.2880   5.8950   0.3957   5.3300   0.4185 0.5651000 0.5760000 
1 1 1    2    6  103 o   6.7000   0.2698   6.4340   0.4218   6.9650   0.3366 -0.5308000 0.5397000 
1 1 1    2    6  104 o   7.0650   0.3005   7.2240   0.4923   6.9060   0.3448 0.3186000 0.6010000 
1 1 1    2    6  105 o   5.9590   0.3049   5.7620   0.4710   6.1550   0.3875 -0.3925000 0.6099000 
1 1 1    2    6  106 o   8.8010   0.2278   9.0920   0.3384   8.5110   0.3051 0.5812000 0.4557000 
1 1 1    2    6  107 o   6.2260   0.2622   6.0400   0.3743   6.4130   0.3674 -0.3732000 0.5245000 
1 1 1    2    6  108 o   1.4610   0.4654   1.5490   0.6811   1.3730   0.6344 0.1760000 0.9308000 
1 1 1    2    6  109 o   7.7870   0.2367   7.6690   0.3612   7.9050   0.3059 -0.2360000 0.4734000 
1 1 1    2    6  110 o   7.5720   0.2510   7.2450   0.4000   7.8980   0.3034 -0.6524000 0.5020000 
1 1 1    2    6  111 o   3.0920   0.4891   3.7500   0.5872   2.4340   0.7825 1.316000 0.9783000 
1 1 1    2    6  112 o   2.0040   0.5185   1.6310   0.7010   2.3770   0.7641 -0.7463000 1.037000 
1 1 1    2    6  113 o   3.7540   0.4643   3.8950   0.5618   3.6120   0.7394 0.2826000 0.9286000 
1 1 1    2    6  114 o   5.9480   0.3061   6.2710   0.3704   5.6250   0.4875 0.6457000 0.6123000 
1 1 1    2    6  115 o   4.0590   0.4428   3.0330   0.7054   5.0840   0.5354 -2.050000 0.8856000 
1 1 1    2    8    0 o  104.800   0.9075  104.800   0.9075  104.800   0.9075 0.000000 0.000000 
1 1 1    2    8    1 o   11.110   0.1911   10.970   0.2291   11.250   0.3058 -0.2786000 0.3821000 
1 1 1    2    8    2 o   73.380   0.4160   73.010   0.5237   73.750   0.6465 -0.7434000 0.8320000 
1 1 1    2    8    3 o   22.130   0.2145   22.240   0.2545   22.020   0.3455 0.2217000 0.4291000 
1 1 1    2    8    4 o   24.500   0.1710   24.410   0.2180   24.600   0.2635 -0.1937000 0.3420000 
1 1 1    2    8    5 o   75.220   0.3810   75.290   0.5393   75.140   0.5382 0.1559000 0.7619000 
1 1 1    2    8    6 o   34.800   0.2172   34.890   0.2753   34.710   0.3359 0.1767000 0.4343000 
1 1 1    2    8    7 o   22.580   0.1646   22.670   0.2086   22.490   0.2547 0.1794000 0.3292000 
1 1 1    2    8    8 o   21.640   0.1614   21.510   0.2034   21.780   0.2507 -0.2694000 0.3229000 
1 1 1    2    8    9 o   40.880   0.2467   40.920   0.3122   40.830   0.3821 0.9590000E-01 0.4934000 
1 1 1    2    8   10 o   22.810   0.1819   22.780   0.2561   22.830   0.2583 -0.5271000E-01 0.3637000 
1 1 1    2    8   11 o   55.970   0.3548   55.950   0.5018   55.980   0.5018 -0.2614000E-01 0.7097000 
1 1 1    2    8   12 o   45.810   0.2975   45.740   0.4205   45.880   0.4210 -0.1377000 0.5950000 
1 1 1    2    8   13 o   35.070   0.2400   35.250   0.3414   34.900   0.3375 0.3463000 0.4801000 
1 1 1    2    8   14 o   26.290   0.1963   26.080   0.2765   26.500   0.2787 -0.4149000 0.3926000 
1 1 1    2    8   15 o   14.870   0.1588   14.970   0.2273   14.770   0.2217 0.1942000 0.3176000 
1 1 1    2    8   16 o   26.860   0.1988   26.810   0.2806   26.910   0.2816 -0.1025000 0.3976000 
1 1 1    2    8   17 f   57.770   0.3653   57.690   0.5158   57.860   0.5175 -0.1735000 0.7306000 
1 1 1    2    8   18 o   32.800   0.2285   32.870   0.3236   32.720   0.3227 0.1458000 0.4570000 
1 1 1    2    8   19 o   19.040   0.1703   18.810   0.2424   19.260   0.2392 -0.4421000 0.3406000 
1 1 1    2    8   20 o   30.840   0.2189   30.830   0.3100   30.860   0.3091 -0.2861000E-01 0.4378000 
1 1 1    2    8   21 o   7.9890   0.1834   7.9610   0.2656   8.0170   0.2529 -0.5551000E-01 0.3667000 
1 1 1    2    8   22 o   25.240   0.1932   25.190   0.2728   25.290   0.2735 -0.9655000E-01 0.3863000 
1 1 1    2    8   23 o   16.380   0.1648   16.240   0.2337   16.530   0.2323 -0.2875000 0.3296000 
1 1 1    2    8   24 o   28.480   0.2072   28.760   0.2953   28.210   0.2909 0.5498000 0.4145000 
1 1 1    2    8   25 o   14.900   0.1599   14.970   0.2283   14.840   0.2238 0.1314000 0.3197000 
1 1 1    2    8   26 o   14.660   0.1614   14.750   0.2278   14.580   0.2286 0.1751000 0.3227000 
1 1 1    2    8   27 o   5.0230   0.2450   4.9500   0.3456   5.0960   0.3472 -0.1456000 0.4899000 
1 1 1    2    8   28 o   17.780   0.1665   17.770   0.2366   17.780   0.2343 -0.4744000E-02 0.3330000 
1 1 1    2    8   29 o   2.8470   0.4117   3.1160   0.5590   2.5790   0.6046 0.5369000 0.8234000 
1 1 1    2    8   30 o   19.060   0.2120   19.340   0.3502   18.780   0.2391 0.5575000 0.4240000 
1 1 1    2    8   31 o   13.690   0.2021   13.780   0.3347   13.600   0.2265 0.1823000 0.4042000 
1 1 1    2    8   32 o   9.2940   0.2145   8.9560   0.3512   9.6320   0.2463 -0.6766000 0.4290000 
1 1 1    2    8   33 o   18.520   0.1712   18.760   0.2429   18.270   0.2414 0.4969000 0.3424000 
1 1 1    2    8   34 o   11.720   0.1658   11.990   0.2328   11.440   0.2363 0.5505000 0.3317000 
1 1 1    2    8   35 o   18.570   0.2040   18.190   0.2433   18.960   0.3274 -0.7697000 0.4079000 
1 1 1    2    8   36 o   10.340   0.2399   10.340   0.2399  ?   ?       ?      ? 
1 1 1    2    8   38 o   21.250   0.1812   21.170   0.2548   21.340   0.2576 -0.1747000 0.3624000 
1 1 1    2    8   39 o   5.7370   0.2168   5.6220   0.3419   5.8510   0.2666 -0.2286000 0.4336000 
1 1 1    2    8   40 o   30.890   0.2029   31.090   0.3163   30.680   0.2543 0.4098000 0.4058000 
1 1 1    2    8   41 o   21.250   0.2131   21.220   0.3717   21.270   0.2086 -0.4420000E-01 0.4262000 
1 1 1    2    8   42 o   1.5020   0.4137   1.8240   0.6348   1.1800   0.5307 0.6446000 0.8274000 
1 1 1    2    8   43 o   15.570   0.1506   15.450   0.2300   15.700   0.1944 -0.2533000 0.3011000 
1 1 1    2    8   44 o   11.840   0.1368   11.670   0.1909   12.020   0.1959 -0.3496000 0.2735000 
1 1 1    2    8   45 o   14.320   0.1352   14.170   0.1902   14.470   0.1922 -0.2998000 0.2704000 
1 1 1    2    8   46 o   3.6570   0.2695   4.0420   0.3309   3.2710   0.4255 0.7710000 0.5390000 
1 1 1    2    8   47 o   6.8890   0.1698   7.0580   0.2303   6.7190   0.2497 0.3393000 0.3397000 
1 1 1    2    8   48 o   33.710   0.2167   33.400   0.2686   34.020   0.3402 -0.6131000 0.4334000 
1 1 1    2    8   49 o   12.520   0.1400   12.610   0.1932   12.440   0.2027 0.1732000 0.2800000 
1 1 1    2    8   50 o   12.310   0.1665   12.470   0.2449   12.150   0.2255 0.3161000 0.3329000 
1 1 1    2    8   51 o   16.100   0.1589   16.130   0.2491   16.070   0.1973 0.5746000E-01 0.3177000 
1 1 1    2    8   52 o   29.100   0.2535   29.340   0.4431   28.860   0.2466 0.4730000 0.5071000 
1 1 1    2    8   53 o   28.100   0.1909   28.090   0.2946   28.120   0.2428 -0.3076000E-01 0.3818000 
1 1 1    2    8   54 o   13.990   0.1379   14.220   0.1936   13.760   0.1964 0.4565000 0.2758000 
1 1 1    2    8   55 o   14.180   0.1382   14.050   0.1947   14.320   0.1961 -0.2743000 0.2764000 
1 1 1    2    8   56 o   23.190   0.1551   23.360   0.2199   23.020   0.2189 0.3435000 0.3103000 
1 1 1    2    8   57 o   12.340   0.1416   12.360   0.2020   12.320   0.1984 0.3542000E-01 0.2832000 
1 1 1    2    8   58 o   19.790   0.1457   19.950   0.2036   19.630   0.2085 0.3172000 0.2914000 
1 1 1    2    8   59 f   12.870   0.1411   12.690   0.1973   13.050   0.2018 -0.3566000 0.2822000 
1 1 1    2    8   60 o   14.340   0.1326   14.360   0.1719   14.320   0.2019 0.3914000E-01 0.2652000 
1 1 1    2    8   61 o   23.270   0.1560   23.020   0.2166   23.520   0.2246 -0.5002000 0.3120000 
1 1 1    2    8   62 o   5.7680   0.2039   5.7560   0.2756   5.7790   0.3006 -0.2315000E-01 0.4078000 
1 1 1    2    8   63 o   17.760   0.1349   17.840   0.1765   17.690   0.2041 0.1478000 0.2699000 
1 1 1    2    8   64 o   4.9100   0.2298   4.8410   0.3153   4.9800   0.3344 -0.1387000 0.4597000 
1 1 1    2    8   65 o   18.840   0.1298   18.680   0.1804   19.010   0.1867 -0.3273000 0.2596000 
1 1 1    2    8   66 o   19.060   0.1417   19.130   0.1823   19.000   0.2171 0.1281000 0.2835000 
1 1 1    2    8   67 o   19.030   0.1439   19.180   0.1831   18.880   0.2221 0.2975000 0.2878000 
1 1 1    2    8   68 o   22.490   0.1668   22.550   0.1938   22.440   0.2715 0.1117000 0.3335000 
1 1 1    2    8   69 o   26.490   0.1795   26.590   0.2093   26.380   0.2916 0.2100000 0.3589000 
1 1 1    2    8   70 f   5.9820   0.2319   5.9630   0.2767   6.0010   0.3721 -0.3794000E-01 0.4637000 
1 1 1    2    8   71 o   21.080   0.1447   21.220   0.1920   20.940   0.2167 0.2843000 0.2895000 
1 1 1    2    8   72 o   4.2500   0.2783   4.2500   0.3917   4.2500   0.3956 -0.9537000E-05 0.5567000 
1 1 1    2    8   73 o   20.740   0.1509   21.040   0.2306   20.430   0.1945 0.6018000 0.3017000 
1 1 1    2    8   74 o   19.750   0.1961   19.780   0.3388   19.720   0.1975 0.5932000E-01 0.3922000 
1 1 1    2    8   75 o   6.7270   0.2324   6.9640   0.3533   6.4900   0.3019 0.4740000 0.4647000 
1 1 1    2    8   76 o   15.580   0.1401   15.590   0.1963   15.580   0.2000 0.1107000E-01 0.2803000 
1 1 1    2    8   77 o   2.7020   0.5103   2.2230   0.7294   3.1810   0.7139 -0.9585000 1.021000 
1 1 1    2    8   78 o   6.0910   0.2334   6.0760   0.3238   6.1070   0.3363 -0.3079000E-01 0.4669000 
1 1 1    2    8   79 o   16.660   0.1430   16.700   0.1996   16.630   0.2047 0.7817000E-01 0.2859000 
1 1 1    2    8   80 o   7.3980   0.2138   7.3770   0.2969   7.4180   0.3077 -0.4091000E-01 0.4276000 
1 1 1    2    8   81 o   12.850   0.1757   12.420   0.2777   13.280   0.2152 -0.8660000 0.3513000 
1 1 1    2    8   82 o   18.070   0.1635   17.650   0.2539   18.500   0.2059 -0.8450000 0.3269000 
1 1 1    2    8   83 o   12.350   0.1626   12.110   0.2298   12.590   0.2300 -0.4821000 0.3251000 
1 1 1    2    8   84 o   10.580   0.1722   10.770   0.2361   10.400   0.2507 0.3768000 0.3444000 
1 1 1    2    8   85 o   24.990   0.1547   24.990   0.2183   24.980   0.2192 0.9510000E-02 0.3094000 
1 1 1    2    8   86 o   7.5400   0.2380   7.6650   0.3042   7.4150   0.3661 0.2505000 0.4760000 
1 1 1    2    8   87 o   7.1010   0.2504   7.0810   0.3276   7.1210   0.3788 -0.4043000E-01 0.5008000 
1 1 1    2    8   88 o   13.510   0.1690   13.570   0.2473   13.450   0.2304 0.1239000 0.3380000 
1 1 1    2    8   89 o   11.410   0.1758   11.250   0.2552   11.560   0.2419 -0.3096000 0.3516000 
1 1 1    2    8   90 o   7.8460   0.2176   7.9810   0.2981   7.7100   0.3170 0.2703000 0.4352000 
1 1 1    2    8   91 o   15.650   0.1540   15.670   0.2148   15.640   0.2206 0.3199000E-01 0.3079000 
1 1 1    2    8   92 o   6.2840   0.2867   5.8390   0.3952   6.7280   0.4156 -0.8888000 0.5735000 
1 1 1    2    8   93 f   4.1890   0.4220   4.4220   0.4974   3.9550   0.6818 0.4666000 0.8439000 
1 1 1    2    8   94 o   6.7600   0.2697   6.8190   0.3334   6.7010   0.4240 0.1180000 0.5394000 
1 1 1    2    8   95 o   11.140   0.1793   11.250   0.2491   11.040   0.2581 0.2046000 0.3587000 
1 1 1    2    8   96 o   6.9070   0.2910   6.5850   0.3548   7.2280   0.4613 -0.6431000 0.5820000 
1 1 1    2    8   97 o   3.9030   0.4892   4.0450   0.5615   3.7610   0.8012 0.2837000 0.9784000 
1 1 1    2    8   98 o   5.5780   0.3252   5.3570   0.4257   5.7990   0.4918 -0.4416000 0.6504000 
1 1 1    2    8   99 o   3.9350   0.4121   3.7130   0.6180   4.1570   0.5452 -0.4435000 0.8242000 
1 1 1    2    8  100 o   3.5820   0.4862   3.5200   0.7410   3.6440   0.6296 -0.1243000 0.9724000 
1 1 1    2    8  101 o   4.5010   0.4595   3.9090   0.8050   5.0940   0.4436 -1.185000 0.9191000 
1 1 1    2    8  102 f   8.5290   0.2206   8.6320   0.3315   8.4260   0.2912 0.2059000 0.4412000 
1 1 1    2    8  103 o   2.4820   0.5054   1.7800   0.7327   3.1840   0.6963 -1.404000 1.011000 
1 1 1    2    8  104 o   4.6970   0.3402   4.1750   0.5268   5.2190   0.4305 -1.044000 0.6804000 
1 1 1    2    8  105 o   1.7400   0.5062   1.6090   0.6929   1.8720   0.7381 -0.2626000 1.012000 
1 1 1    2    8  106 o   2.4590   0.5118   1.8910   0.7398   3.0270   0.7075 -1.136000 1.024000 
1 1 1    2    8  107 o   8.8790   0.1966   8.7290   0.2786   9.0300   0.2776 -0.3005000 0.3933000 
1 1 1    2    8  108 o   4.4980   0.3822   4.2140   0.6076   4.7830   0.4637 -0.5699000 0.7644000 
1 1 1    2    8  109 o   7.4690   0.2438   7.3140   0.3725   7.6240   0.3146 -0.3104000 0.4875000 
1 1 1    2    8  110 o   6.0760   0.2629   6.1010   0.3656   6.0500   0.3780 0.5160000E-01 0.5259000 
1 1 1    2    8  111 o   8.1010   0.2246   8.4120   0.2838   7.7890   0.3483 0.6227000 0.4492000 
1 1 1    2    8  112 o   2.7100   0.5534   2.9220   0.6988   2.4980   0.8583 0.4244000 1.107000 
1 1 1    2    8  113 o   5.4330   0.3378   5.2860   0.4568   5.5790   0.4976 -0.2924000 0.6755000 
1 1 1    2   10    0 o   19.050   0.2112   19.050   0.2112   19.050   0.2112 0.000000 0.000000 
1 1 1    2   10    1 o   21.910   0.1556   21.830   0.2212   21.990   0.2188 -0.1650000 0.3112000 
1 1 1    2   10    2 o   14.980   0.1594   15.000   0.2077   14.960   0.2419 0.4051000E-01 0.3188000 
1 1 1    2   10    3 o   29.910   0.2019   29.740   0.2560   30.070   0.3122 -0.3360000 0.4038000 
1 1 1    2   10    4 o   36.790   0.2324   36.790   0.2953   36.800   0.3590 -0.5730000E-02 0.4648000 
1 1 1    2   10    5 o   18.810   0.1496   18.910   0.2126   18.700   0.2105 0.2072000 0.2991000 
1 1 1    2   10    6 o   20.520   0.1710   20.790   0.2166   20.240   0.2646 0.5521000 0.3419000 
1 1 1    2   10    7 o   14.480   0.1613   14.410   0.2005   14.560   0.2526 -0.1512000 0.3225000 
1 1 1    2   10    8 o   23.020   0.1783   23.080   0.2245   22.970   0.2771 0.1023000 0.3566000 
1 1 1    2   10    9 o   30.740   0.2071   30.810   0.2619   30.670   0.3209 0.1396000 0.4142000 
1 1 1    2   10   10 f   4.3700   0.2970   4.3020   0.3791   4.4390   0.4572 -0.1368000 0.5939000 
1 1 1    2   10   11 o   23.010   0.1782   22.750   0.2240   23.260   0.2773 -0.5106000 0.3565000 
1 1 1    2   10   12 o   11.050   0.1898   10.960   0.2648   11.140   0.2721 -0.1803000 0.3797000 
1 1 1    2   10   13 o   3.7340   0.3833   3.4960   0.6023   3.9720   0.4743 -0.4764000 0.7666000 
1 1 1    2   10   14 f   5.1140   0.3026   5.1500   0.4488   5.0770   0.4060 0.7357000E-01 0.6052000 
1 1 1    2   10   15 o   13.830   0.1800   13.680   0.2558   13.970   0.2532 -0.2845000 0.3599000 
1 1 1    2   10   16 o   29.280   0.2213   29.600   0.3157   28.970   0.3102 0.6226000 0.4426000 
1 1 1    2   10   17 o   4.3840   0.3211   4.5350   0.4484   4.2340   0.4599 0.3010000 0.6423000 
1 1 1    2   10   18 f   16.190   0.1819   16.360   0.2641   16.020   0.2503 0.3432000 0.3639000 
1 1 1    2   10   19 o   42.570   0.2875   43.080   0.4114   42.070   0.4017 1.013000 0.5749000 
1 1 1    2   10   20 o   3.8590   0.4647   4.1220   0.7379   3.5950   0.5652 0.5274000 0.9295000 
1 1 1    2   10   21 o   25.830   0.2896   25.960   0.4220   25.700   0.3969 0.2610000 0.5793000 
1 1 1    2   10   22 o   28.570   0.3050   28.900   0.4422   28.240   0.4201 0.6559000 0.6099000 
1 1 1    2   10   23 o   10.040   0.2243   9.9610   0.2843   10.130   0.3470 -0.1676000 0.4485000 
1 1 1    2   10   24 f   7.8120   0.2531   8.1080   0.3051   7.5160   0.4038 0.5923000 0.5061000 
1 1 1    2   10   25 o   6.4490   0.2804   6.1860   0.3639   6.7110   0.4267 -0.5246000 0.5608000 
1 1 1    2   10   26 o   4.8550   0.3056   4.7440   0.4379   4.9650   0.4265 -0.2217000 0.6113000 
1 1 1    2   10   27 o   3.1430   0.5682   2.6540   0.7177   3.6320   0.8810 -0.9773000 1.136000 
1 1 1    2   10   28 o   3.4270   0.5481   3.7360   0.5789   3.1180   0.9310 0.6181000 1.096000 
1 1 1    2   10   29 o   10.320   0.2613   10.400   0.2829   10.230   0.4395 0.1656000 0.5227000 
1 1 1    2   10   30 o   10.180   0.2963   10.210   0.3956   10.150   0.4412 0.6571000E-01 0.5926000 
1 1 1    2   10   31 o   2.3680   0.5935   2.4360   0.9438   2.3000   0.7197 0.1369000 1.187000 
1 1 1    2   10   32 o   12.780   0.2333   13.260   0.3876   12.300   0.2596 0.9596000 0.4666000 
1 1 1    2   10   33 o   15.880   0.2312   16.080   0.3824   15.680   0.2601 0.4015000 0.4625000 
1 1 1    2   10   34 o   7.3050   0.2412   7.0360   0.3552   7.5750   0.3266 -0.5386000 0.4825000 
1 1 1    2   10   35 o   8.7160   0.2166   8.8330   0.3107   8.6000   0.3019 0.2338000 0.4332000 
1 1 1    2   10   36 o   16.970   0.1894   16.890   0.2658   17.050   0.2699 -0.1651000 0.3788000 
1 1 1    2   10   37 o   20.570   0.1937   20.450   0.2741   20.680   0.2738 -0.2272000 0.3874000 
1 1 1    2   10   38 o   8.3840   0.2211   8.3310   0.3187   8.4370   0.3067 -0.1060000 0.4423000 
1 1 1    2   10   39 f   7.3540   0.2387   7.0570   0.3544   7.6510   0.3199 -0.5931000 0.4774000 
1 1 1    2   10   40 o   7.6300   0.2343   7.5360   0.3426   7.7240   0.3196 -0.1877000 0.4686000 
1 1 1    2   10   41 o   13.280   0.1919   13.250   0.2750   13.310   0.2677 -0.6624000E-01 0.3838000 
1 1 1    2   10   42 o   10.070   0.2053   9.9270   0.2993   10.200   0.2812 -0.2765000 0.4107000 
1 1 1    2   10   43 o   2.6600   0.5210   3.1100   0.7298   2.2110   0.7438 0.8982000 1.042000 
1 1 1    2   10   44 o   8.6180   0.2212   8.6190   0.3196   8.6170   0.3060 0.2304000E-02 0.4424000 
1 1 1    2   10   45 o   14.840   0.1892   14.850   0.2718   14.820   0.2632 0.2920000E-01 0.3784000 
1 1 1    2   10   46 o   22.820   0.2025   23.030   0.2890   22.610   0.2838 0.4198000 0.4051000 
1 1 1    2   10   47 o   19.670   0.1963   19.990   0.2806   19.360   0.2744 0.6223000 0.3925000 
1 1 1    2   10   48 o   18.310   0.1773   18.670   0.2799   17.960   0.2177 0.7093000 0.3546000 
1 1 1    2   10   49 o   9.9000   0.1927   10.040   0.3033   9.7640   0.2377 0.2715000 0.3854000 
1 1 1    2   10   50 o   10.470   0.1632   10.450   0.2238   10.480   0.2375 -0.3823000E-01 0.3263000 
1 1 1    2   10   51 o   10.640   0.1648   10.520   0.2350   10.750   0.2312 -0.2325000 0.3297000 
1 1 1    2   10   52 o   8.7100   0.2099   9.0700   0.2478   8.3500   0.3388 0.7199000 0.4198000 
1 1 1    2   10   53 o   21.290   0.1734   21.530   0.2267   21.040   0.2624 0.4865000 0.3468000 
1 1 1    2   10   54 o   8.4980   0.1841   8.7180   0.2563   8.2780   0.2645 0.4395000 0.3683000 
1 1 1    2   10   55 o   24.430   0.2275   24.170   0.3870   24.680   0.2393 -0.5156000 0.4550000 
1 1 1    2   10   56 o   17.720   0.2730  ?   ?    17.720   0.2730      ?      ? 
1 1 1    2   10   57 o   13.590   0.1561   13.600   0.2205   13.580   0.2209 0.2282000E-01 0.3122000 
1 1 1    2   10   58 o   28.210   0.1808   28.070   0.2539   28.350   0.2575 -0.2836000 0.3616000 
1 1 1    2   10   59 o   19.240   0.1596   19.260   0.2244   19.210   0.2270 0.5275000E-01 0.3192000 
1 1 1    2   10   60 o   30.600   0.2156   30.880   0.2687   30.320   0.3374 0.5552000 0.4313000 
1 1 1    2   10   61 o   15.110   0.2148   15.320   0.2208   14.910   0.3684 0.4060000 0.4296000 
1 1 1    2   10   62 f   18.090   0.2153   18.550   0.2217   17.620   0.3692 0.9369000 0.4306000 
1 1 1    2   10   63 o   11.100   0.1804   10.990   0.2380   11.200   0.2711 -0.2053000 0.3607000 
1 1 1    2   10   64 o   15.550   0.1820   15.710   0.2198   15.400   0.2901 0.3143000 0.3639000 
1 1 1    2   10   65 o   10.730   0.2038   10.730   0.2395   10.720   0.3299 0.3266000E-02 0.4077000 
1 1 1    2   10   66 o   28.310   0.2650   28.720   0.3157   27.900   0.4258 0.8215000 0.5301000 
1 1 1    2   10   67 o   28.030   0.2039   28.140   0.3147   27.920   0.2593 0.2279000 0.4077000 
1 1 1    2   10   68 o   2.9260   0.5575   3.1920   0.8178   2.6590   0.7581 0.5324000 1.115000 
1 1 1    2   10   69 o   7.4200   0.2335   8.0360   0.2963   6.8050   0.3609 1.231000 0.4670000 
1 1 1    2   10   70 o   10.170   0.1914   10.290   0.2638   10.050   0.2775 0.2394000 0.3829000 
1 1 1    2   10   71 o   15.060   0.1702   15.150   0.2357   14.970   0.2457 0.1715000 0.3405000 
1 1 1    2   10   72 o   15.810   0.1697   15.710   0.2372   15.920   0.2429 -0.2180000 0.3395000 
1 1 1    2   10   73 o   21.160   0.1711   20.910   0.2405   21.420   0.2434 -0.5121000 0.3422000 
1 1 1    2   10   74 o   18.670   0.1703   18.620   0.2409   18.720   0.2406 -0.9987000E-01 0.3405000 
1 1 1    2   10   75 o   11.170   0.2008   11.450   0.2760   10.880   0.2919 0.5637000 0.4017000 
1 1 1    2   10   76 o   12.150   0.1908   12.260   0.2657   12.030   0.2738 0.2264000 0.3816000 
1 1 1    2   10   77 o   8.8070   0.2483   8.6950   0.3784   8.9190   0.3215 -0.2246000 0.4966000 
1 1 1    2   10   78 o   4.4400   0.5815   4.3090   1.0140   4.5700   0.5697 -0.2607000 1.163000 
1 1 1    2   10   79 o   7.9030   0.3084   7.7870   0.4975   8.0180   0.3646 -0.2307000 0.6168000 
1 1 1    2   10   80 o   2.8050   0.6426   2.2810   0.8419   3.3280   0.9711 -1.047000 1.285000 
1 1 1    2   10   81 o   15.630   0.1835   15.280   0.2545   15.980   0.2644 -0.6934000 0.3670000 
1 1 1    2   10   82 o   7.5050   0.2647   7.5460   0.3646   7.4650   0.3840 0.8088000E-01 0.5295000 
1 1 1    2   10   83 o   3.3590   0.5715   3.2190   0.8449   3.4990   0.7698 -0.2799000 1.143000 
1 1 1    2   10   84 o   7.8750   0.2510   8.0000   0.3373   7.7510   0.3717 0.2491000 0.5019000 
1 1 1    2   10   85 f   11.820   0.2004   12.070   0.2731   11.580   0.2933 0.4928000 0.4007000 
1 1 1    2   10   86 o   8.2660   0.2343   8.0120   0.3079   8.5200   0.3531 -0.5074000 0.4685000 
1 1 1    2   10   87 o   5.9710   0.3135   6.3210   0.3856   5.6210   0.4944 0.6998000 0.6270000 
1 1 1    2   10   88 o   4.1470   0.5068   3.4020   0.7050   4.8910   0.7283 -1.489000 1.014000 
1 1 1    2   10   89 o   2.0110   0.5616   2.2330   0.7848   1.7900   0.8036 0.4434000 1.123000 
1 1 1    2   10   90 o   2.9050   0.5497   2.7640   0.7701   3.0470   0.7847 -0.2831000 1.099000 
1 1 1    2   10   91 o   6.5880   0.2697   6.7200   0.3635   6.4560   0.3985 0.2640000 0.5394000 
1 1 1    2   10   92 o   6.8800   0.2638   6.4150   0.3757   7.3450   0.3703 -0.9308000 0.5275000 
1 1 1    2   10   93 o   6.4400   0.2642   6.1830   0.3851   6.6960   0.3619 -0.5131000 0.5284000 
1 1 1    2   10   94 o   5.9910   0.3213   6.3550   0.3606   5.6280   0.5320 0.7274000 0.6427000 
1 1 1    2   10   95 o   8.8510   0.2492   8.8130   0.3468   8.8890   0.3580 -0.7632000E-01 0.4984000 
1 1 1    2   10   96 o   4.9560   0.3615   4.7970   0.5602   5.1140   0.4570 -0.3166000 0.7230000 
1 1 1    2   10   97 o   6.5530   0.2863   6.4600   0.4423   6.6460   0.3635 -0.1859000 0.5725000 
1 1 1    2   10   98 o   6.7800   0.2651   6.3990   0.3729   7.1620   0.3769 -0.7622000 0.5302000 
1 1 1    2   10   99 o   3.4770   0.4862   3.6160   0.7070   3.3370   0.6678 0.2787000 0.9725000 
1 1 1    2   10  100 o   1.6860   0.5127   1.7720   0.7550   1.5990   0.6938 0.1732000 1.025000 
1 1 1    2   10  101 o   5.2870   0.3007   5.1700   0.4285   5.4040   0.4220 -0.2341000 0.6014000 
1 1 1    2   10  102 o   4.2320   0.3604   3.9800   0.5509   4.4840   0.4648 -0.5036000 0.7208000 
1 1 1    2   10  103 o   5.5740   0.2803   5.8800   0.3703   5.2680   0.4210 0.6121000 0.5607000 
1 1 1    2   10  104 o   6.8060   0.2339   6.6640   0.3351   6.9480   0.3263 -0.2838000 0.4677000 
1 1 1    2   10  105 o   5.6350   0.2739   5.5920   0.3908   5.6780   0.3838 -0.8590000E-01 0.5477000 
1 1 1    2   10  106 o   5.9920   0.2868   5.5490   0.4620   6.4340   0.3401 -0.8855000 0.5737000 
1 1 1    2   10  107 o   3.0070   0.4976   2.0470   0.8154   3.9670   0.5705 -1.920000 0.9951000 
1 1 1    2   10  108 o   2.2690   0.5506   2.6690   0.8152   1.8700   0.7404 0.7990000 1.101000 
1 1 1    2   10  109 o   1.9130   0.5169   2.2700   0.7777   1.5570   0.6810 0.7126000 1.034000 
1 1 1    2   10  110 o   3.1670   0.4917   3.2000   0.7054   3.1350   0.6853 0.6446000E-01 0.9835000 
1 1 1    2   10  111 o   2.6720   0.4968   1.6820   0.7095   3.6610   0.6957 -1.979000 0.9937000 
1 1 1    2   12    0 o   18.920   0.2848   18.920   0.2848   18.920   0.2848 0.000000 0.000000 
1 1 1    2   12    1 o   21.560   0.1877   21.930   0.2916   21.190   0.2364 0.7447000 0.3754000 
1 1 1    2   12    2 o   28.570   0.2086   28.740   0.3232   28.400   0.2640 0.3449000 0.4173000 
1 1 1    2   12    3 o   9.2220   0.2086   9.2230   0.3298   9.2220   0.2556 0.7534000E-04 0.4173000 
1 1 1    2   12    4 o   23.850   0.2115   23.650   0.2989   24.050   0.2994 -0.3986000 0.4230000 
1 1 1    2   12    5 o   17.500   0.1976   17.340   0.2830   17.650   0.2758 -0.3126000 0.3951000 
1 1 1    2   12    6 f   11.800   0.2143   12.360   0.3030   11.240   0.3032 1.126000 0.4286000 
1 1 1    2   12    7 f   17.550   0.2370   17.380   0.3812   17.730   0.2819 -0.3544000 0.4741000 
1 1 1    2   12    8 o   17.930   0.1997   17.650   0.2794   18.210   0.2854 -0.5611000 0.3994000 
1 1 1    2   12    9 o   2.5180   0.5673   2.1260   0.7935   2.9100   0.8108 -0.7841000 1.135000 
1 1 1    2   12   10 o   15.890   0.2002   15.840   0.2823   15.950   0.2840 -0.1094000 0.4005000 
1 1 1    2   12   11 o   12.180   0.2120   11.850   0.3068   12.500   0.2927 -0.6464000 0.4241000 
1 1 1    2   12   12 o   4.0360   0.4301   3.9170   0.6349   4.1540   0.5805 -0.2376000 0.8603000 
1 1 1    2   12   13 o   17.040   0.2552   17.090   0.2838   16.990   0.4241 0.1016000 0.5104000 
1 1 1    2   12   14 o   17.730   0.2976   17.810   0.4159   17.650   0.4258 0.1554000 0.5952000 
1 1 1    2   12   15 o   17.500   0.3000   17.840   0.3981   17.160   0.4489 0.6869000 0.6000000 
1 1 1    2   12   16 o   18.090   0.2614   18.290   0.2988   17.900   0.4291 0.3867000 0.5229000 
1 1 1    2   12   17 o   14.100   0.2686   14.090   0.2952   14.120   0.4488 -0.3525000E-01 0.5372000 
1 1 1    2   12   18 o   10.800   0.2251   10.900   0.3124   10.700   0.3241 0.2006000 0.4502000 
1 1 1    2   12   19 o   14.160   0.2082   14.180   0.2932   14.150   0.2957 0.2932000E-01 0.4164000 
1 1 1    2   12   20 o   37.870   0.2724   37.990   0.3862   37.750   0.3843 0.2378000 0.5449000 
1 1 1    2   12   21 o   16.340   0.2089   16.230   0.2955   16.460   0.2954 -0.2353000 0.4179000 
1 1 1    2   12   22 o   5.2810   0.3515   4.9520   0.5433   5.6090   0.4462 -0.6569000 0.7030000 
1 1 1    2   12   23 o   7.1410   0.2778   7.3080   0.4019   6.9750   0.3835 0.3335000 0.5555000 
1 1 1    2   12   24 o   6.1890   0.3137   5.9530   0.4742   6.4250   0.4109 -0.4720000 0.6275000 
1 1 1    2   12   25 o   20.020   0.2080   19.960   0.2936   20.090   0.2948 -0.1331000 0.4161000 
1 1 1    2   12   26 o   12.590   0.2187   12.660   0.3121   12.510   0.3065 0.1437000 0.4374000 
1 1 1    2   12   27 o   5.2700   0.3702   5.2840   0.5385   5.2550   0.5081 0.2884000E-01 0.7404000 
1 1 1    2   12   28 f   22.970   0.2151   22.780   0.3039   23.150   0.3045 -0.3739000 0.4302000 
1 1 1    2   12   29 o   13.000   0.2140   13.000   0.3040   12.990   0.3012 0.1239000E-01 0.4280000 
1 1 1    2   12   30 o   15.050   0.2077   15.120   0.2969   14.980   0.2905 0.1365000 0.4154000 
1 1 1    2   12   31 o   21.470   0.2113   21.130   0.2997   21.810   0.2978 -0.6785000 0.4225000 
1 1 1    2   12   32 o   8.4740   0.2549   8.5420   0.3618   8.4060   0.3591 0.1369000 0.5098000 
1 1 1    2   12   33 o   9.3610   0.2449   9.4040   0.3443   9.3180   0.3484 0.8612000E-01 0.4898000 
1 1 1    2   12   34 f   10.810   0.2249   10.920   0.3224   10.700   0.3137 0.2213000 0.4498000 
1 1 1    2   12   35 o   5.7240   0.3311   5.9250   0.4692   5.5220   0.4673 0.4024000 0.6622000 
1 1 1    2   12   36 o   12.120   0.2169   12.130   0.3125   12.110   0.3009 0.1780000E-01 0.4338000 
1 1 1    2   12   37 o   21.260   0.2110   21.210   0.2998   21.320   0.2969 -0.1057000 0.4220000 
1 1 1    2   12   38 o   2.9640   0.5723   2.6220   0.8545   3.3060   0.7616 -0.6837000 1.145000 
1 1 1    2   12   39 o   5.8580   0.3461   5.4370   0.5251   6.2800   0.4511 -0.8427000 0.6923000 
1 1 1    2   12   40 o   10.810   0.2335   10.830   0.3328   10.790   0.3276 0.3891000E-01 0.4670000 
1 1 1    2   12   41 o   14.520   0.2138   14.430   0.3030   14.600   0.3016 -0.1756000 0.4276000 
1 1 1    2   12   42 o   25.390   0.2251   25.200   0.3161   25.570   0.3206 -0.3650000 0.4502000 
1 1 1    2   12   43 o   18.360   0.2114   18.320   0.3014   18.400   0.2965 -0.7654000E-01 0.4227000 
1 1 1    2   12   44 o   22.490   0.2167   22.250   0.3076   22.720   0.3053 -0.4688000 0.4334000 
1 1 1    2   12   45 o   18.810   0.2107   18.880   0.3025   18.750   0.2933 0.1202000 0.4213000 
1 1 1    2   12   46 o   23.250   0.2189   23.650   0.3141   22.860   0.3051 0.7885000 0.4379000 
1 1 1    2   12   47 o   14.710   0.2571   14.910   0.4160   14.510   0.3022 0.3944000 0.5142000 
1 1 1    2   12   48 o   32.970   0.3066   32.920   0.4974   33.020   0.3587 -0.9878000E-01 0.6133000 
1 1 1    2   12   49 o   6.3730   0.4046   5.7480   0.6826   6.9970   0.4347 -1.249000 0.8093000 
1 1 1    2   12   50 o   19.360   0.2151   18.880   0.3053   19.830   0.3031 -0.9499000 0.4302000 
1 1 1    2   12   51 o   13.390   0.2261   13.390   0.3206   13.390   0.3188 0.2556000E-02 0.4521000 
1 1 1    2   12   52 o   5.5730   0.4158   5.3460   0.5675   5.8000   0.6079 -0.4544000 0.8316000 
1 1 1    2   12   53 o   22.490   0.3157   22.490   0.3157  ?   ?       ?      ? 
1 1 1    2   12   54 o   17.620   0.3145   17.620   0.3145  ?   ?       ?      ? 
1 1 1    2   12   55 o   9.6540   0.4290   9.7740   0.3760   9.5340   0.7712 0.2396000 0.8580000 
1 1 1    2   12   56 o   18.450   0.2080   18.450   0.3128   18.450   0.2743 0.9432000E-02 0.4160000 
1 1 1    2   12   57 o   15.030   0.2030   14.980   0.3227   15.090   0.2464 -0.1064000 0.4060000 
1 1 1    2   12   58 o   4.2520   0.4851   4.8150   0.5672   3.6890   0.7870 1.126000 0.9701000 
1 1 1    2   12   59 o   13.380   0.2229   13.460   0.3066   13.310   0.3237 0.1572000 0.4459000 
1 1 1    2   12   60 o   10.760   0.2452   11.030   0.3288   10.480   0.3637 0.5514000 0.4903000 
1 1 1    2   12   61 o   2.2490   0.5560   1.9620   0.7777   2.5360   0.7950 -0.5745000 1.112000 
1 1 1    2   12   62 o   9.1010   0.2153   8.8790   0.3065   9.3230   0.3023 -0.4443000 0.4305000 
1 1 1    2   12   63 o   3.7420   0.4578   3.7620   0.6402   3.7220   0.6544 0.4033000E-01 0.9155000 
1 1 1    2   12   64 o   14.480   0.1842   14.640   0.2625   14.320   0.2586 0.3293000 0.3685000 
1 1 1    2   12   65 o   14.100   0.1864   13.920   0.2627   14.290   0.2645 -0.3666000 0.3729000 
1 1 1    2   12   66 o   20.990   0.1804   21.010   0.2537   20.960   0.2564 0.5000000E-01 0.3607000 
1 1 1    2   12   67 o   13.590   0.1924   13.680   0.2664   13.500   0.2775 0.1845000 0.3847000 
1 1 1    2   12   68 o   24.400   0.1866   24.420   0.2628   24.370   0.2650 0.4625000E-01 0.3733000 
1 1 1    2   12   69 o   19.640   0.1823   19.550   0.2546   19.730   0.2609 -0.1859000 0.3645000 
1 1 1    2   12   70 o   8.1950   0.2615   8.3100   0.3707   8.0790   0.3690 0.2310000 0.5231000 
1 1 1    2   12   71 o   12.630   0.2023   12.770   0.2838   12.480   0.2884 0.2868000 0.4046000 
1 1 1    2   12   72 o   14.770   0.1925   14.960   0.2686   14.590   0.2759 0.3699000 0.3850000 
1 1 1    2   12   73 o   8.6050   0.3228   8.6900   0.5320   8.5200   0.3657 0.1701000 0.6455000 
1 1 1    2   12   74 o   13.450   0.2433   13.360   0.3899   13.550   0.2911 -0.1946000 0.4866000 
1 1 1    2   12   75 o   20.880   0.1911   20.790   0.2695   20.980   0.2711 -0.1918000 0.3823000 
1 1 1    2   12   76 o   11.200   0.2255   11.270   0.3122   11.130   0.3256 0.1460000 0.4510000 
1 1 1    2   12   77 o   2.0690   0.6336   1.9550   0.8332   2.1830   0.9548 -0.2280000 1.267000 
1 1 1    2   12   78 o   15.370   0.2092   15.370   0.3112   15.370   0.2798 -0.1298000E-02 0.4185000 
1 1 1    2   12   79 o   3.1030   0.5722   2.0920   0.8843   4.1140   0.7265 -2.022000 1.144000 
1 1 1    2   12   80 o   4.1940   0.5477   4.6110   0.7701   3.7780   0.7791 0.8332000 1.095000 
1 1 1    2   12   81 o   2.7700   0.6452   2.7820   0.9422   2.7580   0.8817 0.2376000E-01 1.290000 
1 1 1    2   12   82 o   3.6330   0.5971   3.9670   0.7774   3.2990   0.9065 0.6686000 1.194000 
1 1 1    2   12   83 o   7.3820   0.3508   7.2010   0.4579   7.5640   0.5315 -0.3631000 0.7016000 
1 1 1    2   12   84 o   8.4800   0.3391   8.9300   0.3575   8.0290   0.5763 0.9008000 0.6782000 
1 1 1    2   12   85 o   2.9090   0.5966   3.5940   0.7966   2.2240   0.8882 1.370000 1.193000 
1 1 1    2   12   86 o   2.1750   0.6051   2.3420   0.8609   2.0090   0.8506 0.3331000 1.210000 
1 1 1    2   12   87 o   5.8880   0.3460   5.8330   0.4868   5.9430   0.4917 -0.1092000 0.6919000 
1 1 1    2   12   88 o   4.6630   0.4298   4.3740   0.6339   4.9510   0.5808 -0.5769000 0.8597000 
1 1 1    2   12   89 o   8.4610   0.2980   9.2280   0.4326   7.6940   0.4100 1.534000 0.5961000 
1 1 1    2   12   90 o   3.7700   0.6408   4.3770   0.7974   3.1630   1.0030 1.214000 1.282000 
1 1 1    2   12   91 o   6.2550   0.4358   7.2970   0.4884   5.2140   0.7220 2.083000 0.8717000 
1 1 1    2   12   92 o   2.7000   0.6619   2.5040   0.8483   2.8960   1.0160 -0.3925000 1.324000 
1 1 1    2   12   93 o   10.970   0.2210   10.770   0.3180   11.170   0.3070 -0.3918000 0.4420000 
1 1 1    2   12   94 o   2.1020   0.5839   2.1180   0.8249   2.0870   0.8267 0.3053000E-01 1.168000 
1 1 1    2   12   95 o   5.7030   0.3345   5.5400   0.4736   5.8650   0.4726 -0.3251000 0.6691000 
1 1 1    2   12   96 o   6.0370   0.3520   6.0820   0.4580   5.9910   0.5346 0.9135000E-01 0.7040000 
1 1 1    2   12   97 o   6.8850   0.2836   6.9800   0.3871   6.7900   0.4147 0.1897000 0.5673000 
1 1 1    2   12   98 o   2.4530   0.5792   2.5370   0.8161   2.3700   0.8223 0.1672000 1.158000 
1 1 1    2   12   99 o   1.9780   0.5595   2.1240   0.8122   1.8320   0.7698 0.2919000 1.119000 
1 1 1    2   12  100 o   1.8450   0.5402   1.5210   0.6980   2.1700   0.8248 -0.6490000 1.080000 
1 1 1    2   12  101 o   5.5630   0.3331   5.5740   0.4651   5.5530   0.4769 0.2139000E-01 0.6661000 
1 1 1    2   12  102 o   3.2780   0.5442   3.4820   0.7375   3.0750   0.8005 0.4070000 1.088000 
1 1 1    2   12  103 o   2.0030   0.5846   2.3790   0.9166   1.6260   0.7259 0.7529000 1.169000 
1 1 1    2   12  104 o   1.9650   0.5803   1.9510   0.8449   1.9800   0.7956 -0.2932000E-01 1.161000 
1 1 1    2   12  105 o   4.2000   0.4755   4.1490   0.7084   4.2520   0.6346 -0.1023000 0.9511000 
1 1 1    2   12  106 o   2.3860   0.6069   2.4570   0.8729   2.3160   0.8433 0.1410000 1.214000 
1 1 1    2   12  107 f   5.9130   0.3824   5.8890   0.4541   5.9380   0.6153 -0.4918000E-01 0.7647000 
1 1 1    2   12  108 o   6.9020   0.3687   6.0360   0.5908   7.7680   0.4412 -1.733000 0.7374000 
1 1 1    2   14    0 o   8.8770   0.3188   8.8770   0.3188   8.8770   0.3188 0.000000 0.000000 
1 1 1    2   14    1 o   13.590   0.1878   13.680   0.2609   13.510   0.2701 0.1662000 0.3755000 
1 1 1    2   14    2 o   4.5580   0.3818   4.7080   0.5402   4.4090   0.5396 0.2993000 0.7636000 
1 1 1    2   14    3 o   10.180   0.2170   9.7480   0.3085   10.620   0.3051 -0.8735000 0.4339000 
1 1 1    2   14    4 o   2.6960   0.5581   2.6910   0.7963   2.7010   0.7821 -0.1003000E-01 1.116000 
1 1 1    2   14    5 o   7.0710   0.2948   6.9260   0.3983   7.2160   0.4347 -0.2897000 0.5895000 
1 1 1    2   14    6 o   4.8130   0.4142   5.1620   0.5019   4.4650   0.6590 0.6975000 0.8284000 
1 1 1    2   14    7 o   31.090   0.2304   31.490   0.2939   30.690   0.3548 0.7953000 0.4607000 
1 1 1    2   14    8 o   14.140   0.2130   14.170   0.2716   14.110   0.3283 0.5688000E-01 0.4261000 
1 1 1    2   14    9 o   23.090   0.2083   22.900   0.2657   23.280   0.3210 -0.3799000 0.4167000 
1 1 1    2   14   10 f   16.870   0.2056   16.450   0.2604   17.290   0.3182 -0.8371000 0.4111000 
1 1 1    2   14   11 o   12.420   0.2279   12.670   0.2813   12.180   0.3586 0.4939000 0.4558000 
1 1 1    2   14   12 o   11.390   0.2279   11.360   0.2965   11.430   0.3462 -0.6292000E-01 0.4558000 
1 1 1    2   14   13 o   16.990   0.2262   17.350   0.3202   16.630   0.3197 0.7181000 0.4525000 
1 1 1    2   14   14 o   9.5010   0.2493   9.1750   0.3226   9.8270   0.3802 -0.6522000 0.4986000 
1 1 1    2   14   15 o   12.680   0.2193   12.920   0.2762   12.440   0.3408 0.4787000 0.4387000 
1 1 1    2   14   16 o   16.730   0.2303   16.850   0.3349   16.610   0.3162 0.2343000 0.4606000 
1 1 1    2   14   17 o   6.1140   0.3717   6.3820   0.5287   5.8450   0.5227 0.5370000 0.7435000 
1 1 1    2   14   18 o   5.4370   0.4288   5.8330   0.6015   5.0420   0.6115 0.7910000 0.8577000 
1 1 1    2   14   19 o   11.940   0.2485   12.080   0.3462   11.800   0.3566 0.2812000 0.4970000 
1 1 1    2   14   20 o   15.600   0.2278   15.630   0.3197   15.570   0.3245 0.5947000E-01 0.4555000 
1 1 1    2   14   21 o   9.3480   0.2785   9.7350   0.3790   8.9610   0.4083 0.7741000 0.5570000 
1 1 1    2   14   22 o   2.7660   0.6414   2.7020   0.9303   2.8290   0.8832 -0.1276000 1.283000 
1 1 1    2   14   23 o   15.370   0.2313   15.710   0.3320   15.040   0.3221 0.6736000 0.4626000 
1 1 1    2   14   24 o   2.6090   0.6233   2.2930   0.8834   2.9250   0.8796 -0.6323000 1.247000 
1 1 1    2   14   25 o   11.410   0.2513   11.570   0.3606   11.250   0.3500 0.3163000 0.5026000 
1 1 1    2   14   26 o   27.860   0.2430   27.910   0.3458   27.810   0.3414 0.9316000E-01 0.4859000 
1 1 1    2   14   27 o   1.9610   0.5928   2.2330   0.8922   1.6900   0.7807 0.5430000 1.186000 
1 1 1    2   14   28 o   8.0920   0.3156   8.4200   0.4526   7.7640   0.4400 0.6556000 0.6312000 
1 1 1    2   14   29 o   22.710   0.2326   23.110   0.3334   22.320   0.3243 0.7884000 0.4651000 
1 1 1    2   14   30 o   18.450   0.2312   18.580   0.3307   18.310   0.3233 0.2764000 0.4625000 
1 1 1    2   14   31 o   19.120   0.2313   19.240   0.3305   18.990   0.3238 0.2548000 0.4627000 
1 1 1    2   14   32 o   11.140   0.2676   11.230   0.3832   11.050   0.3737 0.1876000 0.5352000 
1 1 1    2   14   33 o   33.150   0.2649   33.560   0.3781   32.740   0.3710 0.8186000 0.5297000 
1 1 1    2   14   34 o   11.950   0.2564   12.380   0.3609   11.520   0.3643 0.8576000 0.5128000 
1 1 1    2   14   35 o   13.590   0.2411   13.210   0.3494   13.980   0.3323 -0.7685000 0.4822000 
1 1 1    2   14   36 o   10.390   0.2693   10.730   0.3770   10.050   0.3847 0.6788000 0.5386000 
1 1 1    2   14   37 o   9.6460   0.2896   9.2910   0.4245  10.0000   0.3942 -0.7097000 0.5793000 
1 1 1    2   14   38 o   18.410   0.2781   18.830   0.4526   18.000   0.3234 0.8229000 0.5563000 
1 1 1    2   14   39 o   16.900   0.2768   17.020   0.4463   16.790   0.3277 0.2354000 0.5537000 
1 1 1    2   14   40 o   18.270   0.2766   18.430   0.4456   18.120   0.3279 0.3102000 0.5532000 
1 1 1    2   14   41 o   6.9700   0.3906   6.6650   0.5299   7.2750   0.5739 -0.6100000 0.7811000 
1 1 1    2   14   42 o   18.200   0.2647   18.520   0.3328   17.880   0.4118 0.6407000 0.5295000 
1 1 1    2   14   43 o   18.530   0.2638   18.610   0.3319   18.460   0.4101 0.1561000 0.5276000 
1 1 1    2   14   44 o   13.770   0.3730   14.450   0.3659   13.100   0.6500 1.344000 0.7459000 
1 1 1    2   14   45 o   22.380   0.3111   22.710   0.3341   22.050   0.5250 0.6616000 0.6223000 
1 1 1    2   14   46 f   19.720   0.3149   19.600   0.3347   19.830   0.5335 -0.2278000 0.6297000 
1 1 1    2   14   47 o   9.9970   0.3013   10.250   0.4250   9.7460   0.4273 0.5018000 0.6027000 
1 1 1    2   14   48 o   8.9620   0.4050   9.1600   0.6801   8.7640   0.4401 0.3959000 0.8100000 
1 1 1    2   14   49 o   14.430   0.3207   14.340   0.5445   14.530   0.3388 -0.1836000 0.6413000 
1 1 1    2   14   50 o   45.200   0.3981   45.360   0.6551   45.030   0.4524 0.3302000 0.7962000 
1 1 1    2   14   51 o   20.030   0.2417   19.860   0.3543   20.210   0.3289 -0.3456000 0.4834000 
1 1 1    2   14   52 o   16.140   0.2901   15.730   0.4724   16.550   0.3367 -0.8265000 0.5801000 
1 1 1    2   14   53 o   25.640   0.2479   25.980   0.3521   25.300   0.3491 0.6750000 0.4958000 
1 1 1    2   14   54 o   15.190   0.2526   15.300   0.3598   15.080   0.3545 0.2216000 0.5052000 
1 1 1    2   14   55 o   11.220   0.2959   10.770   0.4419   11.670   0.3935 -0.8972000 0.5917000 
1 1 1    2   14   56 o   27.050   0.2531   27.060   0.3582   27.040   0.3576 0.2691000E-01 0.5062000 
1 1 1    2   14   57 o   2.6150   0.6436   1.7740   0.8324   3.4570   0.9820 -1.682000 1.287000 
1 1 1    2   14   58 o   27.000   0.2559   26.800   0.3591   27.200   0.3648 -0.4018000 0.5118000 
1 1 1    2   14   59 o   12.290   0.3110   11.980   0.4166   12.590   0.4619 -0.6066000 0.6220000 
1 1 1    2   14   60 o   13.360   0.3027   13.030   0.4023   13.700   0.4523 -0.6781000 0.6053000 
1 1 1    2   14   61 o   11.100   0.3108   11.590   0.4499   10.610   0.4289 0.9766000 0.6215000 
1 1 1    2   14   62 o   9.2900   0.4633   9.5930   0.7968   8.9870   0.4730 0.6062000 0.9267000 
1 1 1    2   14   63 o   7.1300   0.3879   6.6820   0.6582   7.5780   0.4108 -0.8969000 0.7759000 
1 1 1    2   14   64 o   8.0410   0.3503   7.9630   0.5774   8.1190   0.3968 -0.1561000 0.7006000 
1 1 1    2   14   65 o   6.2240   0.4421   5.8660   0.7320   6.5810   0.4959 -0.7143000 0.8842000 
1 1 1    2   14   66 o   4.8280   0.5855   3.9700   1.0390   5.6860   0.5394 -1.717000 1.171000 
1 1 1    2   14   67 o   5.3880   0.5140   5.3010   0.8428   5.4740   0.5888 -0.1728000 1.028000 
1 1 1    2   14   68 o   11.390   0.3299   10.980   0.4724   11.790   0.4607 -0.8061000 0.6599000 
1 1 1    2   14   69 o   6.1580   0.3843   6.1100   0.5545   6.2050   0.5323 -0.9512000E-01 0.7686000 
1 1 1    2   14   70 o   4.4940   0.5305   4.7860   0.7276   4.2010   0.7721 0.5849000 1.061000 
1 1 1    2   14   71 o   15.730   0.2204   15.540   0.3269   15.910   0.2957 -0.3736000 0.4408000 
1 1 1    2   14   72 o   9.2890   0.2892   9.0710   0.4349   9.5060   0.3814 -0.4352000 0.5784000 
1 1 1    2   14   73 o   10.880   0.2547   11.050   0.3714   10.700   0.3486 0.3573000 0.5093000 
1 1 1    2   14   74 o   9.6600   0.2712   9.4220   0.3928   9.8970   0.3740 -0.4749000 0.5423000 
1 1 1    2   14   75 o   10.280   0.2584   10.170   0.3604   10.390   0.3705 -0.2124000 0.5169000 
1 1 1    2   14   76 o   6.3990   0.3688   6.5270   0.5011   6.2710   0.5413 0.2561000 0.7377000 
1 1 1    2   14   77 o   12.660   0.2863   12.670   0.3162   12.640   0.4774 0.3082000E-01 0.5726000 
1 1 1    2   14   78 o   8.7760   0.3594   8.2430   0.4396   9.3100   0.5688 -1.067000 0.7189000 
1 1 1    2   14   79 o   11.910   0.2542   12.070   0.3466   11.760   0.3719 0.3085000 0.5084000 
1 1 1    2   14   80 f   11.050   0.2483   11.230   0.3525   10.870   0.3498 0.3629000 0.4966000 
1 1 1    2   14   81 o   6.4330   0.3498   6.5550   0.4847   6.3100   0.5046 0.2451000 0.6997000 
1 1 1    2   14   82 o   5.6000   0.4320   5.5300   0.6677   5.6700   0.5484 -0.1406000 0.8640000 
1 1 1    2   14   83 o   3.2060   0.6693   3.7160   0.9731   2.6960   0.9192 1.020000 1.339000 
1 1 1    2   14   84 o   5.9430   0.4669   6.0530   0.7598   5.8330   0.5429 0.2205000 0.9338000 
1 1 1    2   14   85 o   8.5980   0.3487   9.0890   0.4400   8.1080   0.5411 0.9805000 0.6974000 
1 1 1    2   14   86 o   6.5070   0.7140   7.3010   0.4298   5.7140   1.3620 1.587000 1.428000 
1 1 1    2   14   87 o   5.7320   0.7261   6.5540   0.5155   4.9100   1.3580 1.643000 1.452000 
1 1 1    2   14   88 o   7.9940   0.2851   8.4500   0.3777   7.5380   0.4272 0.9122000 0.5702000 
1 1 1    2   14   89 o   13.760   0.2242   14.020   0.3326   13.510   0.3008 0.5083000 0.4484000 
1 1 1    2   14   90 o   4.5300   0.4641   4.6030   0.6492   4.4580   0.6635 0.1446000 0.9283000 
1 1 1    2   14   91 o   7.3650   0.3183   7.7570   0.3979   6.9720   0.4970 0.7856000 0.6367000 
1 1 1    2   14   92 o   2.8550   0.6034   2.8090   0.8414   2.9000   0.8652 -0.9147000E-01 1.207000 
1 1 1    2   14   93 o   4.0650   0.4868   3.3900   0.7759   4.7390   0.5881 -1.349000 0.9736000 
1 1 1    2   14   94 o   5.0280   0.3972   5.0550   0.5257   5.0000   0.5955 0.5538000E-01 0.7943000 
1 1 1    2   14   95 o   5.8920   0.3531   5.5280   0.5308   6.2550   0.4657 -0.7271000 0.7061000 
1 1 1    2   14   96 o   5.1570   0.3834   5.3940   0.5048   4.9190   0.5771 0.4745000 0.7667000 
1 1 1    2   14   97 o   3.2790   0.5726   3.5790   0.7506   2.9780   0.8650 0.6008000 1.145000 
1 1 1    2   14   98 o   4.8870   0.4129   5.4950   0.5258   4.2790   0.6369 1.216000 0.8259000 
1 1 1    2   14   99 o   2.0660   0.6044   2.4960   0.9544   1.6350   0.7417 0.8611000 1.209000 
1 1 1    2   14  100 o   4.3560   0.6131   5.1600   0.9659   3.5510   0.7554 1.609000 1.226000 
1 1 1    2   14  101 o   1.9510   0.5875   2.0530   0.8753   1.8500   0.7838 0.2031000 1.175000 
1 1 1    2   14  102 o   3.1720   0.5697   3.1260   0.7916   3.2180   0.8195 -0.9261000E-01 1.139000 
1 1 1    2   14  103 o   3.9630   0.4724   3.7640   0.6813   4.1620   0.6546 -0.3979000 0.9448000 
1 1 1    2   14  104 o   3.1320   0.6331   2.6960   0.8525   3.5680   0.9363 -0.8718000 1.266000 
1 1 1    2   16    0 o   6.1340   0.4894   6.1340   0.4894   6.1340   0.4894 0.000000 0.000000 
1 1 1    2   16    1 o   7.4030   0.3007   7.0400   0.4349   7.7650   0.4153 -0.7254000 0.6014000 
1 1 1    2   16    2 o   5.8650   0.3644   5.6010   0.5409   6.1280   0.4885 -0.5275000 0.7288000 
1 1 1    2   16    3 o   14.680   0.2083   14.560   0.2946   14.810   0.2946 -0.2525000 0.4166000 
1 1 1    2   16    4 o   18.000   0.2225   17.990   0.2822   18.020   0.3442 -0.2773000E-01 0.4451000 
1 1 1    2   16    5 o   8.1110   0.3009   8.1330   0.3842   8.0890   0.4631 0.4420000E-01 0.6017000 
1 1 1    2   16    6 o   11.700   0.2464   12.080   0.3180   11.310   0.3763 0.7708000 0.4927000 
1 1 1    2   16    7 o   2.4940   0.6286   2.3600   0.8968   2.6280   0.8809 -0.2676000 1.257000 
1 1 1    2   16    8 o   17.120   0.2278   17.050   0.2960   17.200   0.3464 -0.1471000 0.4557000 
1 1 1    2   16    9 o   25.080   0.2556   24.920   0.3693   25.230   0.3534 -0.3108000 0.5112000 
1 1 1    2   16   10 o   3.5830   0.6388   4.5410   0.8380   2.6260   0.9643 1.915000 1.278000 
1 1 1    2   16   11 o   6.7010   0.3644   6.4160   0.4807   6.9860   0.5477 -0.5704000 0.7288000 
1 1 1    2   16   12 o   6.1190   0.4059   6.3980   0.4877   5.8410   0.6489 0.5564000 0.8118000 
1 1 1    2   16   13 o   6.4910   0.3751   6.5380   0.4687   6.4430   0.5859 0.9481000E-01 0.7503000 
1 1 1    2   16   14 o   2.0350   0.5997   2.2130   0.8582   1.8580   0.8380 0.3548000 1.199000 
1 1 1    2   16   15 o   2.7030   0.6289   1.9930   0.8300   3.4120   0.9452 -1.420000 1.258000 
1 1 1    2   16   16 o   6.0700   0.3998   6.5380   0.4776   5.6010   0.6412 0.9373000 0.7995000 
1 1 1    2   16   17 o   22.510   0.2263   22.550   0.2837   22.470   0.3526 0.8387000E-01 0.4525000 
1 1 1    2   16   18 o   12.050   0.2527   12.350   0.3159   11.740   0.3946 0.6111000 0.5055000 
1 1 1    2   16   19 o   10.130   0.3109   9.8990   0.4481   10.360   0.4313 -0.4656000 0.6219000 
1 1 1    2   16   20 o   12.550   0.2771   12.660   0.4033   12.440   0.3802 0.2159000 0.5543000 
1 1 1    2   16   21 o   10.710   0.2935   11.310   0.4094   10.100   0.4207 1.208000 0.5870000 
1 1 1    2   16   22 o   10.860   0.2963   10.920   0.4156   10.790   0.4224 0.1275000 0.5925000 
1 1 1    2   16   23 o   15.820   0.2925   15.780   0.3629   15.860   0.4589 -0.7796000E-01 0.5851000 
1 1 1    2   16   24 f   13.130   0.3714   13.520   0.5587   12.740   0.4896 0.7781000 0.7429000 
1 1 1    2   16   25 o   34.960   0.3892   34.620   0.5569   35.290   0.5437 -0.6724000 0.7783000 
1 1 1    2   16   26 o   27.000   0.3509   26.650   0.5074   27.340   0.4848 -0.6931000 0.7018000 
1 1 1    2   16   27 o   26.220   0.3470   25.980   0.5030   26.470   0.4782 -0.4905000 0.6940000 
1 1 1    2   16   28 o   8.5980   0.4545   8.3040   0.6773   8.8930   0.6064 -0.5891000 0.9090000 
1 1 1    2   16   29 o   12.620   0.2806   12.910   0.4019   12.330   0.3916 0.5715000 0.5611000 
1 1 1    2   16   30 o   16.870   0.2531   17.450   0.3582   16.290   0.3578 1.156000 0.5063000 
1 1 1    2   16   31 o   22.790   0.2503   22.910   0.3562   22.670   0.3517 0.2433000 0.5006000 
1 1 1    2   16   32 o   12.790   0.2918   12.910   0.3967   12.670   0.4281 0.2457000 0.5836000 
1 1 1    2   16   33 o   15.660   0.3475   15.410   0.3818   15.900   0.5807 -0.4943000 0.6949000 
1 1 1    2   16   34 o   3.5120   0.8990   3.5380   1.2450   3.4870   1.2970 0.5114000E-01 1.798000 
1 1 1    2   16   35 o   7.0590   0.6602   6.2720   0.9816   7.8460   0.8833 -1.574000 1.320000 
1 1 1    2   16   36 o   7.1700   0.5428   6.7040   0.9362   7.6360   0.5498 -0.9320000 1.086000 
1 1 1    2   16   37 o   2.3550   0.7290   2.6610   1.1500   2.0480   0.8962 0.6134000 1.458000 
1 1 1    2   16   38 f   16.610   0.2645   16.880   0.3797   16.330   0.3683 0.5492000 0.5290000 
1 1 1    2   16   39 o   19.950   0.2547   19.920   0.3629   19.980   0.3575 -0.5774000E-01 0.5094000 
1 1 1    2   16   40 o   3.6480   0.6702   2.8210   1.0260   4.4750   0.8630 -1.653000 1.340000 
1 1 1    2   16   41 o   16.150   0.2653   16.440   0.3793   15.850   0.3709 0.5950000 0.5305000 
1 1 1    2   16   42 o   7.7040   0.4139   8.3000   0.5824   7.1090   0.5883 1.191000 0.8279000 
1 1 1    2   16   43 o   3.4120   0.7197   4.0970   1.0060   2.7270   1.0290 1.370000 1.439000 
1 1 1    2   16   44 o   26.690   0.2659   26.480   0.3755   26.890   0.3765 -0.4063000 0.5318000 
1 1 1    2   16   45 o   20.040   0.2649   20.100   0.3763   19.990   0.3729 0.1169000 0.5297000 
1 1 1    2   16   46 o   16.430   0.2758   16.110   0.3939   16.750   0.3860 -0.6359000 0.5515000 
1 1 1    2   16   47 o   10.710   0.3404   10.480   0.5072   10.940   0.4540 -0.4639000 0.6807000 
1 1 1    2   16   48 o   27.640   0.2691   27.900   0.3871   27.380   0.3738 0.5225000 0.5381000 
1 1 1    2   16   49 o   3.7940   0.7451   3.5290   1.0920   4.0590   1.0130 -0.5294000 1.490000 
1 1 1    2   16   50 o   14.320   0.2901   14.360   0.4169   14.280   0.4034 0.8294000E-01 0.5802000 
1 1 1    2   16   51 o   16.710   0.2775   16.700   0.3987   16.730   0.3860 -0.2665000E-01 0.5549000 
1 1 1    2   16   52 o   20.150   0.2693   20.430   0.3856   19.860   0.3762 0.5735000 0.5387000 
1 1 1    2   16   53 o   6.8350   0.4948   6.8080   0.7324   6.8630   0.6655 -0.5536000E-01 0.9896000 
1 1 1    2   16   54 o   2.4230   0.7263   2.6650   1.0890   2.1800   0.9615 0.4850000 1.453000 
1 1 1    2   16   55 o   8.4550   0.4105   8.3960   0.6083   8.5140   0.5515 -0.1188000 0.8211000 
1 1 1    2   16   56 o   9.9810   0.3765   9.4320   0.5673   10.530   0.4952 -1.098000 0.7530000 
1 1 1    2   16   57 o   3.4300   0.8122   3.6650   1.1820   3.1960   1.1140 0.4697000 1.624000 
1 1 1    2   16   58 o   7.8120   0.4679   7.7470   0.6722   7.8780   0.6510 -0.1314000 0.9358000 
1 1 1    2   16   59 o   10.050   0.3733   10.100   0.5446   10.010   0.5108 0.8899000E-01 0.7466000 
1 1 1    2   16   60 f   3.6950   0.8100   3.9500   1.1330   3.4410   1.1580 0.5090000 1.620000 
1 1 1    2   16   61 o   10.980   0.3646   10.880   0.5274   11.090   0.5036 -0.2171000 0.7292000 
1 1 1    2   16   62 o   5.0370   0.7515   5.5970   0.9475   4.4760   1.1670 1.121000 1.503000 
1 1 1    2   16   63 o   8.9420   0.4748   8.8850   0.6564   9.0000   0.6863 -0.1154000 0.9497000 
1 1 1    2   16   64 o   9.9730   0.4933   9.5440   0.8292   10.400   0.5345 -0.8595000 0.9865000 
1 1 1    2   16   65 o   4.3300   1.1180  ?   ?    4.3300   1.1180      ?      ? 
1 1 1    2   16   66 o   5.5190   0.6973   4.5070   1.1770   6.5320   0.7484 -2.026000 1.395000 
1 1 1    2   16   67 f   13.320   0.3349   13.130   0.4895   13.510   0.4571 -0.3834000 0.6698000 
1 1 1    2   16   68 o   3.7320   0.8812   3.8190   1.2190   3.6460   1.2730 0.1728000 1.762000 
1 1 1    2   16   69 o   9.8250   0.6089   9.8250   0.6089  ?   ?       ?      ? 
1 1 1    2   16   70 o   3.0750   0.8329   3.1400   1.2180   3.0100   1.1370 0.1297000 1.666000 
1 1 1    2   16   71 o   8.7830   0.4745   9.3240   0.7485   8.2430   0.5833 1.081000 0.9490000 
1 1 1    2   16   72 o   3.7050   0.6154   4.6530   0.7642   2.7570   0.9649 1.896000 1.231000 
1 1 1    2   16   73 o   5.8040   0.4421   5.1940   0.6845   6.4140   0.5595 -1.220000 0.8841000 
1 1 1    2   16   74 o   4.0200   0.6774   4.3960   1.0160   3.6440   0.8959 0.7526000 1.355000 
1 1 1    2   16   75 o   2.5810   0.6814   3.1380   1.0500   2.0240   0.8686 1.115000 1.363000 
1 1 1    2   16   76 o   8.6830   0.3328   8.9240   0.5103   8.4420   0.4272 0.4825000 0.6656000 
1 1 1    2   16   77 o   10.240   0.2911   9.8990   0.4078   10.580   0.4156 -0.6857000 0.5822000 
1 1 1    2   16   78 o   4.1880   0.5496   4.5670   0.7222   3.8090   0.8287 0.7582000 1.099000 
1 1 1    2   16   79 o   5.7590   0.4857   5.8430   0.5567   5.6760   0.7959 0.1670000 0.9713000 
1 1 1    2   16   80 o   3.1400   0.6795   3.6210   0.8727   2.6590   1.0420 0.9617000 1.359000 
1 1 1    2   16   81 f   5.5510   0.4924   5.6500   0.5603   5.4520   0.8098 0.1973000 0.9847000 
1 1 1    2   16   82 o   5.9230   0.3676   6.2640   0.5001   5.5820   0.5388 0.6824000 0.7351000 
1 1 1    2   16   83 o   2.8490   0.6037   3.5920   0.8667   2.1070   0.8407 1.484000 1.207000 
1 1 1    2   16   84 o   4.3600   0.5104   4.0840   0.7971   4.6360   0.6376 -0.5517000 1.021000 
1 1 1    2   16   85 o   4.6590   0.4672   4.1270   0.7542   5.1900   0.5516 -1.063000 0.9343000 
1 1 1    2   16   86 o   2.6250   0.6195   3.1610   0.9034   2.0880   0.8480 1.073000 1.239000 
1 1 1    2   16   87 o   3.2120   0.6302   3.6040   0.9028   2.8190   0.8794 0.7843000 1.260000 
1 1 1    2   16   88 o   2.2910   0.5749   3.0000   0.8844   1.5820   0.7348 1.419000 1.150000 
1 1 1    2   16   89 o   3.1590   0.6279   3.7670   0.7715   2.5520   0.9909 1.215000 1.256000 
1 1 1    2   16   90 o   3.2980   0.6241   3.4430   0.8041   3.1540   0.9547 0.2882000 1.248000 
1 1 1    2   16   91 o   2.5200   0.5716   1.7740   0.7747   3.2670   0.8406 -1.494000 1.143000 
1 1 1    2   16   92 o   4.1470   0.4917   4.6430   0.5917   3.6500   0.7855 0.9931000 0.9834000 
1 1 1    2   16   93 o   8.2730   0.3157   8.5320   0.4278   8.0140   0.4643 0.5178000 0.6313000 
1 1 1    2   16   94 o   3.5150   0.6277   2.6810   1.0710   4.3490   0.6553 -1.668000 1.255000 
1 1 1    2   16   95 o   5.1770   0.5170   5.8470   0.8188   4.5070   0.6314 1.341000 1.034000 
1 1 1    2   16   96 f   2.0290   0.5797   2.1960   0.8461   1.8620   0.7928 0.3338000 1.159000 
1 1 1    2   16   97 o   1.9050   0.5542   2.1750   0.8195   1.6340   0.7464 0.5406000 1.108000 
1 1 1    2   16   98 o   2.1870   0.6065   2.3830   0.8485   1.9900   0.8668 0.3933000 1.213000 
1 1 1    2   16   99 o   2.9430   0.6913   1.8050   0.7681   4.0820   1.1490 -2.277000 1.383000 
1 1 1    2   16  100 o   2.4680   0.6669   2.4880   0.8478   2.4470   1.0300 0.4053000E-01 1.334000 
1 1 1    2   18    0 o   15.360   0.3251   15.360   0.3251   15.360   0.3251 0.000000 0.000000 
1 1 1    2   18    1 o   29.680   0.2519   29.700   0.3875   29.660   0.3220 0.3948000E-01 0.5038000 
1 1 1    2   18    2 o   20.350   0.2447   20.150   0.3778   20.550   0.3112 -0.3907000 0.4895000 
1 1 1    2   18    3 o   13.210   0.3021   12.800   0.4445   13.620   0.4092 -0.8181000 0.6042000 
1 1 1    2   18    4 o   10.580   0.3306   10.300   0.4901   10.860   0.4437 -0.5592000 0.6612000 
1 1 1    2   18    5 o   11.690   0.4260   11.820   0.6303   11.570   0.5733 0.2494000 0.8520000 
1 1 1    2   18    6 o   15.350   0.3595   14.460   0.5987   16.230   0.3982 -1.767000 0.7191000 
1 1 1    2   18    7 o   22.530   0.3188   22.630   0.5125   22.430   0.3794 0.2012000 0.6376000 
1 1 1    2   18    8 o   13.920   0.3211   13.890   0.5481   13.950   0.3347 -0.6804000E-01 0.6422000 
1 1 1    2   18    9 o   9.3670   0.3313   9.4730   0.5145   9.2600   0.4175 0.2129000 0.6626000 
1 1 1    2   18   10 o   8.7510   0.3682   8.8610   0.5670   8.6400   0.4699 0.2217000 0.7364000 
1 1 1    2   18   11 o   14.770   0.2863   14.530   0.4136   15.010   0.3960 -0.4872000 0.5726000 
1 1 1    2   18   12 o   6.5550   0.4802   6.9200   0.6592   6.1900   0.6984 0.7307000 0.9604000 
1 1 1    2   18   13 o   13.840   0.3099   13.860   0.4326   13.830   0.4437 0.3251000E-01 0.6197000 
1 1 1    2   18   14 o   11.350   0.3252   11.220   0.4665   11.490   0.4532 -0.2703000 0.6504000 
1 1 1    2   18   15 o   11.610   0.3285   11.620   0.4580   11.600   0.4710 0.2238000E-01 0.6570000 
1 1 1    2   18   16 o   13.010   0.4001   12.930   0.4266   13.090   0.6771 -0.1656000 0.8002000 
1 1 1    2   18   17 o   24.550   0.3315   24.240   0.3186   24.860   0.5814 -0.6194000 0.6629000 
1 1 1    2   18   18 o   14.010   0.3804   14.300   0.3414   13.720   0.6800 0.5850000 0.7609000 
1 1 1    2   18   19 o   9.0250   0.4795   8.8980   0.4536   9.1520   0.8449 -0.2535000 0.9590000 
1 1 1    2   18   20 o   10.480   0.4441   10.280   0.4021   10.690   0.7920 -0.4194000 0.8883000 
1 1 1    2   18   21 o   19.450   0.2497   19.560   0.3156   19.340   0.3870 0.2209000 0.4994000 
1 1 1    2   18   22 o   7.8900   0.4221   8.2830   0.5834   7.4970   0.6101 0.7864000 0.8441000 
1 1 1    2   18   23 o   17.000   0.2822   16.840   0.4054   17.150   0.3925 -0.3077000 0.5643000 
1 1 1    2   18   24 o   19.570   0.2791   19.580   0.4033   19.550   0.3860 0.3782000E-01 0.5582000 
1 1 1    2   18   25 o   21.220   0.2744   21.460   0.3956   20.970   0.3803 0.4898000 0.5488000 
1 1 1    2   18   26 o   14.410   0.3029   14.180   0.4327   14.640   0.4241 -0.4558000 0.6059000 
1 1 1    2   18   27 o   15.080   0.2914   14.850   0.4182   15.310   0.4058 -0.4594000 0.5827000 
1 1 1    2   18   28 o   7.9990   0.4234   8.2230   0.5848   7.7750   0.6123 0.4473000 0.8467000 
1 1 1    2   18   29 o   8.0190   0.4378   8.1230   0.5988   7.9160   0.6387 0.2063000 0.8755000 
1 1 1    2   18   30 o   11.730   0.3371   11.640   0.4814   11.810   0.4720 -0.1685000 0.6742000 
1 1 1    2   18   31 o   10.350   0.3772   10.210   0.5474   10.490   0.5191 -0.2800000 0.7544000 
1 1 1    2   18   32 o   9.6520   0.3928   9.9300   0.5655   9.3750   0.5453 0.5552000 0.7856000 
1 1 1    2   18   33 o   9.0180   0.4091   9.2770   0.5924   8.7600   0.5644 0.5171000 0.8182000 
1 1 1    2   18   34 o   21.220   0.2790   21.220   0.3970   21.220   0.3922 -0.9102000E-02 0.5581000 
1 1 1    2   18   35 o   10.130   0.3807   9.9990   0.5529   10.270   0.5236 -0.2717000 0.7615000 
1 1 1    2   18   36 o   8.2330   0.4475   7.8560   0.6506   8.6090   0.6146 -0.7534000 0.8949000 
1 1 1    2   18   37 o   2.7040   0.7625   2.4280   1.0530   2.9800   1.1030 -0.5527000 1.525000 
1 1 1    2   18   38 o   9.8700   0.3975   10.020   0.5747   9.7250   0.5493 0.2911000 0.7950000 
1 1 1    2   18   39 o   31.820   0.2923   31.880   0.4164   31.760   0.4103 0.1146000 0.5846000 
1 1 1    2   18   40 o   15.010   0.3196   14.940   0.4641   15.080   0.4396 -0.1357000 0.6392000 
1 1 1    2   18   41 o   3.6090   0.8300   3.7030   1.2020   3.5160   1.1450 0.1877000 1.660000 
1 1 1    2   18   42 o   9.6370   0.4105   9.9340   0.5794   9.3390   0.5816 0.5944000 0.8209000 
1 1 1    2   18   43 o   20.370   0.3312   20.670   0.4119   20.080   0.5187 0.5966000 0.6624000 
1 1 1    2   18   44 o   4.1490   0.8108   3.6140   1.2050   4.6830   1.0860 -1.069000 1.622000 
1 1 1    2   18   45 o   13.310   0.3445   13.210   0.5089   13.420   0.4646 -0.2117000 0.6891000 
1 1 1    2   18   46 o   10.180   0.4034   10.550   0.5665   9.8090   0.5743 0.7357000 0.8067000 
1 1 1    2   18   47 o   10.990   0.3810   11.330   0.5417   10.660   0.5359 0.6700000 0.7620000 
1 1 1    2   18   48 o   7.9600   0.5042   8.2340   0.7148   7.6850   0.7113 0.5497000 1.008000 
1 1 1    2   18   49 o   3.3050   0.8338   3.8940   1.2390   2.7160   1.1160 1.178000 1.668000 
1 1 1    2   18   50 o   6.7680   0.6214   6.1110   1.0160   7.4250   0.7163 -1.314000 1.243000 
1 1 1    2   18   51 o   3.4100   0.8387   2.9190   1.1740   3.9010   1.1980 -0.9822000 1.677000 
1 1 1    2   18   52 o   5.3670   0.7256   4.7920   1.1390   5.9420   0.8992 -1.150000 1.451000 
1 1 1    2   18   53 o   4.9050   0.7795   4.4560   1.1970   5.3540   0.9992 -0.8974000 1.559000 
1 1 1    2   18   54 o   20.000   0.3532   20.180   0.5728   19.830   0.4135 0.3505000 0.7064000 
1 1 1    2   18   55 o   5.2100   0.8659   5.2820   1.3910   5.1380   1.0320 0.1442000 1.732000 
1 1 1    2   18   56 f   8.7490   0.5643   8.3600   0.9454   9.1390   0.6165 -0.7792000 1.129000 
1 1 1    2   18   57 o   2.8440   0.8276   2.8010   1.1730   2.8860   1.1670 -0.8543000E-01 1.655000 
1 1 1    2   18   58 o   13.190   0.4023   12.830   0.5389   13.550   0.5975 -0.7153000 0.8046000 
1 1 1    2   18   59 o   3.2420   0.8532   3.8130   1.2500   2.6700   1.1620 1.142000 1.706000 
1 1 1    2   18   60 f   6.5080   0.9037   6.5080   0.9037  ?   ?       ?      ? 
1 1 1    2   18   61 o   6.0900   0.9339   7.1920   0.8202   4.9890   1.6780 2.203000 1.868000 
1 1 1    2   18   62 o   4.0960   0.9892   3.8930   1.2400   4.2990   1.5420 -0.4061000 1.978000 
1 1 1    2   18   63 f   3.2030   0.8524   3.3570   1.2310   3.0490   1.1790 0.3080000 1.705000 
1 1 1    2   18   64 f   3.3040   0.9171   3.1320   1.3930   3.4770   1.1930 -0.3448000 1.834000 
1 1 1    2   18   65 o   8.7030   0.6365   9.4550   0.9671   7.9510   0.8278 1.504000 1.273000 
1 1 1    2   18   66 o   2.7180   0.8568   3.0760   1.3240   2.3590   1.0880 0.7174000 1.714000 
1 1 1    2   18   67 o   2.6370   0.8266   2.7440   1.2590   2.5290   1.0710 0.2147000 1.653000 
1 1 1    2   18   68 o   6.8300   0.8737   7.2550   1.0530   6.4060   1.3950 0.8487000 1.747000 
1 1 1    2   18   69 o   8.0550   0.4695   7.5900   0.7128   8.5190   0.6112 -0.9290000 0.9390000 
1 1 1    2   18   70 o   7.6230   0.4624   7.1310   0.7155   8.1150   0.5858 -0.9845000 0.9247000 
1 1 1    2   18   71 o   6.2160   0.5447   7.2620   0.6741   5.1690   0.8558 2.093000 1.089000 
1 1 1    2   18   72 o   3.2060   0.7228   2.4490   1.0320   3.9630   1.0130 -1.515000 1.446000 
1 1 1    2   18   73 o   7.2730   0.6092   8.3990   0.5723   6.1460   1.0760 2.254000 1.218000 
1 1 1    2   18   74 o   2.5330   0.6813   3.3250   1.0790   1.7400   0.8315 1.585000 1.363000 
1 1 1    2   18   75 o   7.3640   0.4179   7.3560   0.6017   7.3720   0.5800 -0.1603000E-01 0.8358000 
1 1 1    2   18   76 o   4.5270   0.5877   4.8090   0.9121   4.2460   0.7414 0.5633000 1.175000 
1 1 1    2   18   77 o   3.5230   0.6263   4.5250   0.8712   2.5210   0.8999 2.003000 1.253000 
1 1 1    2   18   78 o   3.6330   0.5587   3.0670   0.8492   4.2000   0.7261 -1.133000 1.117000 
1 1 1    2   18   79 o   4.5010   0.4763   4.6030   0.6587   4.3980   0.6882 0.2042000 0.9526000 
1 1 1    2   18   80 o   1.4440   0.4866   1.3240   0.6445   1.5640   0.7291 -0.2403000 0.9731000 
1 1 1    2   18   81 o   3.2820   0.5796   2.5890   0.8879   3.9750   0.7453 -1.386000 1.159000 
1 1 1    2   18   82 o   10.310   0.2893   10.630   0.3862   9.9940   0.4308 0.6405000 0.5786000 
1 1 1    2   18   83 f   1.7890   0.5434   2.1470   0.8437   1.4310   0.6849 0.7157000 1.087000 
1 1 1    2   18   84 o   2.6720   0.6102   2.3770   0.8512   2.9670   0.8744 -0.5893000 1.220000 
1 1 1    2   18   85 o   5.0870   0.4024   5.0810   0.5451   5.0920   0.5920 -0.1079000E-01 0.8048000 
1 1 1    2   18   86 o   3.6430   0.6777   3.3190   1.1400   3.9680   0.7325 -0.6494000 1.355000 
1 1 1    2   18   87 o   1.6710   0.5526   1.6700   0.8077   1.6720   0.7543 -0.2251000E-02 1.105000 
1 1 1    2   18   88 o   3.4800   0.6817   3.2460   1.1240   3.7140   0.7714 -0.4676000 1.363000 
1 1 1    2   18   89 o   2.8310   0.6137   2.2210   0.9393   3.4410   0.7901 -1.220000 1.227000 
1 1 1    2   18   90 o   1.9310   0.5333   1.2460   0.6151   2.6150   0.8713 -1.369000 1.067000 
1 1 1    2   18   91 o   3.1260   0.6007   3.1880   0.8234   3.0650   0.8747 0.1237000 1.201000 
1 1 1    2   18   92 o   4.3890   0.5672   3.1180   0.8000   5.6610   0.8043 -2.543000 1.134000 
1 1 1    2   18   93 o   2.6510   0.6783   2.4400   0.8354   2.8630   1.0690 -0.4234000 1.357000 
1 1 1    2   18   94 o   2.7030   0.5435   3.4920   0.7142   1.9150   0.8194 1.576000 1.087000 
1 1 1    2   18   95 f   2.8730   0.5969   2.7660   0.8419   2.9790   0.8464 -0.2124000 1.194000 
1 1 1    2   20    0 o   19.430   0.3516   19.430   0.3516   19.430   0.3516 0.000000 0.000000 
1 1 1    2   20    1 o   4.5870   0.6619   5.4590   0.8238   3.7150   1.0360 1.743000 1.324000 
1 1 1    2   20    2 o   5.0840   0.7532   5.2100   1.0870   4.9580   1.0420 0.2515000 1.506000 
1 1 1    2   20    3 o   14.490   0.3085   14.430   0.4058   14.550   0.4647 -0.1201000 0.6170000 
1 1 1    2   20    4 o   18.750   0.2756   18.510   0.3542   18.990   0.4223 -0.4789000 0.5512000 
1 1 1    2   20    5 o   10.360   0.3667   10.060   0.4769   10.660   0.5570 -0.6001000 0.7333000 
1 1 1    2   20    6 o   6.5050   0.5234   6.2670   0.7253   6.7430   0.7548 -0.4757000 1.047000 
1 1 1    2   20    7 f   12.820   0.3191   12.320   0.4119   13.320   0.4875 -1.004000 0.6382000 
1 1 1    2   20    8 o   25.910   0.2698   25.970   0.3461   25.850   0.4140 0.1266000 0.5396000 
1 1 1    2   20    9 o   4.8040   0.7096   5.9350   0.7264   3.6730   1.2190 2.262000 1.419000 
1 1 1    2   20   10 o   15.170   0.2783   14.720   0.3989   15.630   0.3881 -0.9041000 0.5566000 
1 1 1    2   20   11 o   13.600   0.2834   13.540   0.3928   13.650   0.4085 -0.1065000 0.5668000 
1 1 1    2   20   12 o   9.9950   0.3586   10.360   0.4973   9.6290   0.5168 0.7321000 0.7172000 
1 1 1    2   20   13 o   10.810   0.3245   10.710   0.4602   10.910   0.4577 -0.1987000 0.6490000 
1 1 1    2   20   14 o   15.090   0.3029   15.240   0.3910   14.940   0.4626 0.2973000 0.6057000 
1 1 1    2   20   15 o   10.130   0.3892   10.170   0.4938   10.090   0.6016 0.7490000E-01 0.7783000 
1 1 1    2   20   16 o   10.890   0.3704   10.620   0.4803   11.160   0.5641 -0.5349000 0.7409000 
1 1 1    2   20   17 o   11.520   0.3477   11.090   0.4628   11.950   0.5192 -0.8564000 0.6955000 
1 1 1    2   20   18 o   21.270   0.2740   21.440   0.3417   21.100   0.4283 0.3465000 0.5479000 
1 1 1    2   20   19 f   20.670   0.2829   20.570   0.3630   20.780   0.4341 -0.2085000 0.5659000 
1 1 1    2   20   20 o   8.6870   0.4286   9.0410   0.5259   8.3320   0.6770 0.7083000 0.8573000 
1 1 1    2   20   21 o   15.180   0.3067   14.730   0.4123   15.630   0.4543 -0.8973000 0.6135000 
1 1 1    2   20   22 o   4.1370   0.8095   3.9370   1.0540   4.3380   1.2290 -0.4017000 1.619000 
1 1 1    2   20   23 o   14.230   0.3238   14.790   0.3976   13.670   0.5113 1.120000 0.6477000 
1 1 1    2   20   24 o   2.9720   0.7947   3.2390   1.1020   2.7040   1.1450 0.5347000 1.589000 
1 1 1    2   20   25 o   18.690   0.3175   18.470   0.4618   18.910   0.4358 -0.4377000 0.6350000 
1 1 1    2   20   26 f   2.9070   0.8386   2.7350   1.1720   3.0800   1.2000 -0.3445000 1.677000 
1 1 1    2   20   27 o   9.2180   0.4726   8.8330   0.7193   9.6020   0.6132 -0.7693000 0.9452000 
1 1 1    2   20   28 f   5.9960   0.6945   6.3580   0.9842   5.6330   0.9802 0.7252000 1.389000 
1 1 1    2   20   29 o   5.8860   0.7173   6.3720   0.9866   5.4000   1.0410 0.9723000 1.435000 
1 1 1    2   20   30 o   9.7680   0.4559   9.8990   0.6546   9.6360   0.6349 0.2636000 0.9119000 
1 1 1    2   20   31 o   17.730   0.3263   18.010   0.4684   17.450   0.4544 0.5589000 0.6526000 
1 1 1    2   20   32 o   6.7850   0.6182   7.1820   0.8852   6.3880   0.8632 0.7944000 1.236000 
1 1 1    2   20   33 o   8.6130   0.4924   8.7420   0.6992   8.4840   0.6934 0.2583000 0.9847000 
1 1 1    2   20   34 o   5.0550   0.7964   5.8470   1.0350   4.2620   1.2110 1.585000 1.593000 
1 1 1    2   20   35 o   8.9780   0.4905   8.8290   0.7353   9.1260   0.6494 -0.2969000 0.9810000 
1 1 1    2   20   36 o   3.1110   0.8577   2.8040   1.1890   3.4180   1.2370 -0.6143000 1.715000 
1 1 1    2   20   37 o   5.1870   0.8246   6.3540   1.0800   4.0210   1.2460 2.333000 1.649000 
1 1 1    2   20   38 o   5.2510   0.7845   5.7500   1.0420   4.7510   1.1730 0.9985000 1.569000 
1 1 1    2   20   39 o   7.3120   0.6010   7.3110   0.8577   7.3130   0.8422 -0.1902000E-02 1.202000 
1 1 1    2   20   40 o   10.130   0.4702   10.690   0.6393   9.5780   0.6895 1.110000 0.9403000 
1 1 1    2   20   41 o   3.3130   0.8904   3.3470   1.2800   3.2790   1.2380 0.6825000E-01 1.781000 
1 1 1    2   20   42 o   13.260   0.5040   13.140   0.7685   13.380   0.6523 -0.2362000 1.008000 
1 1 1    2   20   43 o   3.5730   0.9348   3.3440   1.3720   3.8010   1.2700 -0.4567000 1.870000 
1 1 1    2   20   44 o   12.280   0.5126   12.520   0.7423   12.040   0.7072 0.4865000 1.025000 
1 1 1    2   20   45 o   4.3530   0.9485   5.5000   1.3710   3.2060   1.3110 2.294000 1.897000 
1 1 1    2   20   46 o   8.2550   0.5947   8.1480   0.7810   8.3630   0.8971 -0.2147000 1.189000 
1 1 1    2   20   47 o   13.900   0.4140   12.960   0.5610   14.840   0.6090 -1.880000 0.8280000 
1 1 1    2   20   48 o   7.4210   0.6054   7.6460   0.8802   7.1950   0.8313 0.4510000 1.211000 
1 1 1    2   20   49 o   4.4460   1.0610   3.9640   1.2890   4.9280   1.6860 -0.9640000 2.122000 
1 1 1    2   20   50 o   9.1450   0.6581   10.150   0.6573   8.1380   1.1400 2.014000 1.316000 
1 1 1    2   20   51 o   6.9370   0.8422   8.3100   0.7776   5.5650   1.4940 2.745000 1.684000 
1 1 1    2   20   52 o   4.1370   1.0280   5.1010   1.5240   3.1730   1.3810 1.927000 2.057000 
1 1 1    2   20   53 o   5.7570   0.8552   5.7020   1.4430   5.8110   0.9179 -0.1087000 1.710000 
1 1 1    2   20   54 o   4.3840   0.9512   4.0840   1.5320   4.6840   1.1270 -0.5995000 1.902000 
1 1 1    2   20   55 o   7.2320   0.7121   7.4580   1.1900   7.0070   0.7817 0.4514000 1.424000 
1 1 1    2   20   56 o   9.3380   0.4422   9.3830   0.6296   9.2930   0.6212 0.8959000E-01 0.8844000 
1 1 1    2   20   57 o   2.4040   0.7499   2.5010   1.0830   2.3070   1.0370 0.1941000 1.500000 
1 1 1    2   20   58 o   3.3130   0.8361   3.3820   1.1940   3.2450   1.1710 0.1375000 1.672000 
1 1 1    2   20   59 o   5.4770   0.7129   5.9720   0.9491   4.9810   1.0640 0.9906000 1.426000 
1 1 1    2   20   60 o   4.2310   0.8156   4.2690   1.1500   4.1920   1.1570 0.7731000E-01 1.631000 
1 1 1    2   20   61 o   2.8690   0.7687   3.4930   1.1680   2.2440   0.9993 1.249000 1.537000 
1 1 1    2   20   62 o   10.640   0.5393   10.790   0.7117   10.490   0.8105 0.2937000 1.079000 
1 1 1    2   20   63 o   2.8650   0.7392   2.3790   1.0060   3.3500   1.0830 -0.9706000 1.478000 
1 1 1    2   20   64 o   7.5360   0.4250   7.8730   0.6080   7.1980   0.5940 0.6753000 0.8500000 
1 1 1    2   20   65 o   3.5420   0.7439   4.0290   1.0200   3.0560   1.0830 0.9730000 1.488000 
1 1 1    2   20   66 o   2.9240   0.7162   2.2580   0.9710   3.5890   1.0530 -1.331000 1.432000 
1 1 1    2   20   67 o   2.4870   0.7017   2.8200   1.0450   2.1550   0.9364 0.6657000 1.403000 
1 1 1    2   20   68 o   3.3700   0.7332   1.9940   0.9053   4.7450   1.1540 -2.751000 1.466000 
1 1 1    2   20   69 f   2.9430   0.7484   3.4620   1.0410   2.4240   1.0750 1.038000 1.497000 
1 1 1    2   20   70 o   2.6340   0.7154   2.9650   1.0500   2.3030   0.9723 0.6618000 1.431000 
1 1 1    2   20   71 o   4.0200   0.7586   5.0570   1.1190   2.9830   1.0240 2.074000 1.517000 
1 1 1    2   20   72 o   4.6690   0.6024   4.2770   0.9277   5.0600   0.7688 -0.7833000 1.205000 
1 1 1    2   20   73 o   4.3460   0.6175   3.8490   0.9505   4.8430   0.7885 -0.9944000 1.235000 
1 1 1    2   20   74 o   2.7150   0.6716   2.1670   0.9085   3.2630   0.9893 -1.097000 1.343000 
1 1 1    2   20   75 o   2.5710   0.6722   2.1930   0.9194   2.9500   0.9808 -0.7566000 1.344000 
1 1 1    2   20   76 o   3.3890   0.6748   2.9310   0.9877   3.8480   0.9197 -0.9175000 1.350000 
1 1 1    2   20   77 o   2.8990   0.6894   2.6000   0.9639   3.1980   0.9859 -0.5979000 1.379000 
1 1 1    2   20   78 o   3.2210   0.7374   2.9690   1.1160   3.4730   0.9641 -0.5045000 1.475000 
1 1 1    2   20   79 o   3.0870   0.7564   3.2600   1.1430   2.9130   0.9910 0.3471000 1.513000 
1 1 1    2   20   80 o   2.5920   0.7272   2.9980   1.1210   2.1850   0.9263 0.8125000 1.454000 
1 1 1    2   20   81 o   4.8350   0.5482   4.7310   0.7956   4.9400   0.7545 -0.2091000 1.096000 
1 1 1    2   20   82 o   1.9580   0.5852   1.8220   0.8240   2.0940   0.8312 -0.2725000 1.170000 
1 1 1    2   20   83 o   2.7280   0.6807   2.7390   0.9860   2.7160   0.9389 0.2264000E-01 1.361000 
1 1 1    2   20   84 o   3.8750   0.6222   3.3870   0.7160   4.3640   1.0180 -0.9769000 1.244000 
1 1 1    2   20   85 o   2.1210   0.6302   1.9290   0.7905   2.3120   0.9817 -0.3834000 1.260000 
1 1 1    2   20   86 o   1.6360   0.5123   1.9010   0.7858   1.3700   0.6575 0.5304000 1.025000 
1 1 1    2   20   87 f   2.2820   0.5719   2.7170   0.8261   1.8480   0.7911 0.8688000 1.144000 
1 1 1    2   20   88 o   2.6860   0.5929   2.9510   0.8202   2.4210   0.8564 0.5299000 1.186000 
1 1 1    2   20   89 o   4.2600   0.5173   3.9670   0.8210   4.5540   0.6295 -0.5867000 1.035000 
1 1 1    2   22    0 o   2.8380   1.2100   2.8380   1.2100   2.8380   1.2100 0.000000 0.000000 
1 1 1    2   22    1 o   7.7960   0.6520   7.4350   0.7302   8.1570   1.0800 -0.7222000 1.304000 
1 1 1    2   22    2 o   16.550   0.3864   16.170   0.4102   16.930   0.6551 -0.7594000 0.7729000 
1 1 1    2   22    3 o   9.0700   0.4747   9.0100   0.6038   9.1290   0.7327 -0.1187000 0.9494000 
1 1 1    2   22    4 o   12.850   0.3565   12.750   0.4904   12.940   0.5177 -0.1965000 0.7131000 
1 1 1    2   22    5 o   4.7840   0.7829   4.5580   1.0960   5.0100   1.1180 -0.4521000 1.566000 
1 1 1    2   22    6 o   7.5190   0.5167   7.1930   0.7161   7.8460   0.7452 -0.6522000 1.033000 
1 1 1    2   22    7 o   6.6890   0.6427   7.0140   0.7506   6.3630   1.0430 0.6510000 1.285000 
1 1 1    2   22    8 o   7.7580   0.5263   8.5050   0.6424   7.0100   0.8338 1.494000 1.053000 
1 1 1    2   22    9 o   8.1450   0.5116   8.7620   0.6282   7.5280   0.8077 1.234000 1.023000 
1 1 1    2   22   10 o   11.370   0.3933   11.910   0.4803   10.840   0.6230 1.060000 0.7867000 
1 1 1    2   22   11 o   12.060   0.3537   11.860   0.4934   12.260   0.5070 -0.4023000 0.7075000 
1 1 1    2   22   12 o   10.690   0.3696   10.590   0.5229   10.790   0.5224 -0.1932000 0.7392000 
1 1 1    2   22   13 o   20.370   0.2675   20.680   0.3707   20.060   0.3858 0.6174000 0.5351000 
1 1 1    2   22   14 o   15.130   0.3017   15.130   0.4213   15.130   0.4319 0.4432000E-02 0.6033000 
1 1 1    2   22   15 o   10.590   0.3837   10.640   0.5196   10.540   0.5647 0.1069000 0.7674000 
1 1 1    2   22   16 o   8.2680   0.4624   8.8040   0.5922   7.7320   0.7104 1.073000 0.9249000 
1 1 1    2   22   17 o   5.7150   0.7383   6.4420   0.8320   4.9880   1.2200 1.454000 1.477000 
1 1 1    2   22   18 o   2.8230   0.8219   2.4050   1.0510   3.2420   1.2640 -0.8368000 1.644000 
1 1 1    2   22   19 o   4.7090   0.8535   4.1840   1.2090   5.2350   1.2060 -1.051000 1.707000 
1 1 1    2   22   20 o   12.390   0.3873   12.520   0.5029   12.260   0.5890 0.2603000 0.7745000 
1 1 1    2   22   21 o   2.9360   0.8386   2.7840   1.1200   3.0890   1.2480 -0.3050000 1.677000 
1 1 1    2   22   22 o   6.7350   0.6235   6.2080   0.8197   7.2630   0.9399 -1.055000 1.247000 
1 1 1    2   22   23 o   14.450   0.4172   14.100   0.4476   14.800   0.7041 -0.7022000 0.8343000 
1 1 1    2   22   24 o   5.6610   0.8335   5.2560   1.0830   6.0670   1.2670 -0.8108000 1.667000 
1 1 1    2   22   25 o   5.8420   0.7926   5.6640   0.9420   6.0200   1.2750 -0.3553000 1.585000 
1 1 1    2   22   26 f   7.6070   0.6651   7.2180   0.8843   7.9960   0.9937 -0.7785000 1.330000 
1 1 1    2   22   27 o   7.0840   0.6887   6.6700   0.9085   7.4980   1.0350 -0.8274000 1.377000 
1 1 1    2   22   28 o   12.800   0.5146   13.650   0.7293   11.950   0.7261 1.703000 1.029000 
1 1 1    2   22   29 o   4.8340   0.9864   4.9310   1.4780   4.7360   1.3070 0.1959000 1.973000 
1 1 1    2   22   30 o   5.6340   0.9340   4.7230   1.5860   6.5450   0.9877 -1.822000 1.868000 
1 1 1    2   22   31 o   7.4430   0.6266   6.8980   0.9536   7.9890   0.8131 -1.091000 1.253000 
1 1 1    2   22   32 o   6.1330   0.7628   7.1300   0.9294   5.1360   1.2100 1.994000 1.526000 
1 1 1    2   22   33 o   4.3340   0.9097   3.8780   1.3050   4.7900   1.2680 -0.9126000 1.819000 
1 1 1    2   22   34 o   7.4900   0.5837   7.2140   0.8561   7.7660   0.7938 -0.5513000 1.167000 
1 1 1    2   22   35 o   3.4160   0.9827   4.0210   1.4650   2.8100   1.3100 1.212000 1.965000 
1 1 1    2   22   36 o   3.1940   0.9518   2.4550   1.1670   3.9340   1.5040 -1.479000 1.904000 
1 1 1    2   22   37 o   5.0400   1.0260   3.7810   1.3840   6.2990   1.5150 -2.518000 2.052000 
1 1 1    2   22   38 o   7.1900   0.8235   6.4920   1.1290   7.8890   1.1990 -1.397000 1.647000 
1 1 1    2   22   39 o   5.0920   0.9330   5.5050   1.4380   4.6800   1.1890 0.8254000 1.866000 
1 1 1    2   22   40 o   2.4230   0.7323   3.0400   1.1720   1.8050   0.8778 1.235000 1.465000 
1 1 1    2   22   41 o   2.7800   0.8178   2.8270   1.1620   2.7340   1.1510 0.9277000E-01 1.636000 
1 1 1    2   22   42 o   4.4370   0.8501   4.9100   1.2080   3.9650   1.1960 0.9447000 1.700000 
1 1 1    2   22   43 o   5.0690   0.7533   5.2480   1.0780   4.8900   1.0520 0.3579000 1.507000 
1 1 1    2   22   44 o   2.8480   0.8099   2.7670   1.1480   2.9300   1.1420 -0.1627000 1.620000 
1 1 1    2   22   45 o   3.8900   0.7894   4.3140   1.1090   3.4660   1.1230 0.8475000 1.579000 
1 1 1    2   22   46 o   3.6920   0.7978   3.6960   1.1440   3.6870   1.1130 0.9588000E-02 1.596000 
1 1 1    2   22   47 o   2.9160   0.7588   2.5940   1.0590   3.2370   1.0870 -0.6425000 1.518000 
1 1 1    2   22   48 o   2.3000   0.6889   1.8250   0.8730   2.7750   1.0660 -0.9499000 1.378000 
1 1 1    2   22   49 o   2.9140   0.7367   2.2200   0.9807   3.6070   1.1000 -1.387000 1.473000 
1 1 1    2   22   50 o   3.5480   0.7700   3.5780   1.0930   3.5180   1.0850 0.5955000E-01 1.540000 
1 1 1    2   22   51 o   6.0010   0.5263   5.7510   0.7723   6.2500   0.7154 -0.4986000 1.053000 
1 1 1    2   22   52 o   2.4620   0.7059   2.3980   0.9903   2.5250   1.0060 -0.1271000 1.412000 
1 1 1    2   22   53 o   6.4120   0.4568   5.9630   0.6694   6.8620   0.6218 -0.8991000 0.9136000 
1 1 1    2   22   54 o   3.7480   0.7027   3.6300   0.9669   3.8660   1.0200 -0.2361000 1.405000 
1 1 1    2   22   55 o   2.7220   0.7051   3.0020   1.0080   2.4420   0.9865 0.5604000 1.410000 
1 1 1    2   22   56 o   4.1830   0.6495   5.1540   0.7685   3.2130   1.0470 1.942000 1.299000 
1 1 1    2   22   57 o   5.2690   0.5563   5.1690   0.8239   5.3690   0.7478 -0.2000000 1.113000 
1 1 1    2   22   58 o   2.8260   0.6995   3.3610   1.0220   2.2910   0.9551 1.069000 1.399000 
1 1 1    2   22   59 o   3.6920   0.6779   2.7230   1.0240   4.6600   0.8882 -1.938000 1.356000 
1 1 1    2   22   60 o   6.6870   0.4439   6.2110   0.6677   7.1630   0.5851 -0.9518000 0.8878000 
1 1 1    2   22   61 f   2.9080   0.7177   2.3710   1.0180   3.4450   1.0120 -1.075000 1.435000 
1 1 1    2   22   62 o   4.8510   0.6178   4.1720   0.9756   5.5300   0.7583 -1.357000 1.236000 
1 1 1    2   22   63 o   2.5060   0.6602   1.9070   0.8712   3.1040   0.9920 -1.197000 1.320000 
1 1 1    2   22   64 o   1.8660   0.5954   1.6670   0.7925   2.0660   0.8888 -0.3984000 1.191000 
1 1 1    2   22   65 o   2.0140   0.6232   2.1480   0.9174   1.8800   0.8438 0.2679000 1.246000 
1 1 1    2   22   66 o   2.7000   0.5643   3.9960   0.8962   1.4030   0.6859 2.593000 1.129000 
1 1 1    2   22   67 o   2.4520   0.6826   2.3260   0.9535   2.5770   0.9769 -0.2513000 1.365000 
1 1 1    2   22   68 f   2.2890   0.6371   1.8400   0.8405   2.7380   0.9577 -0.8982000 1.274000 
1 1 1    2   22   69 o   1.9730   0.6323   2.4410   1.0360   1.5040   0.7251 0.9361000 1.265000 
1 1 1    2   22   70 o   3.8660   0.6959   3.6090   1.0900   4.1240   0.8661 -0.5144000 1.392000 
1 1 1    2   22   71 o   2.5510   0.7388   2.5420   1.0400   2.5600   1.0490 -0.1881000E-01 1.478000 
1 1 1    2   22   72 o   3.6430   0.7488   3.3580   0.9696   3.9290   1.1410 -0.5713000 1.498000 
1 1 1    2   22   73 o   2.4380   0.7042   1.8430   0.8518   3.0330   1.1220 -1.190000 1.408000 
1 1 1    2   22   74 o   2.9990   0.8136   3.7850   1.2910   2.2130   0.9911 1.572000 1.627000 
1 1 1    2   22   75 o   2.9230   0.8076   2.8460   0.9972   3.0000   1.2710 -0.1542000 1.615000 
1 1 1    2   22   76 o   2.7790   0.6676   3.5540   0.9351   2.0040   0.9532 1.551000 1.335000 
1 1 1    2   22   77 o   3.8050   0.7804   3.6230   0.9500   3.9870   1.2380 -0.3638000 1.561000 
1 1 1    2   22   78 f   2.8720   0.6147   3.9780   0.9215   1.7660   0.8136 2.212000 1.229000 
1 1 1    2   22   79 o   4.2040   0.8289   4.9060   1.1380   3.5020   1.2050 1.404000 1.658000 
1 1 1    2   22   80 f   2.5510   0.7390   3.0950   1.1920   2.0070   0.8742 1.088000 1.478000 
1 1 1    2   22   81 o   2.2630   0.7008   2.4480   1.0830   2.0770   0.8901 0.3708000 1.402000 
1 1 1    2   22   82 o   3.4220   0.6878   3.1670   0.9766   3.6770   0.9688 -0.5105000 1.376000 
1 1 1    2   24    0 o   6.7850   0.7023   6.7850   0.7023   6.7850   0.7023 0.000000 0.000000 
1 1 1    2   24    1 o   5.9660   0.6506   6.2260   0.9765   5.7060   0.8600 0.5197000 1.301000 
1 1 1    2   24    2 o   7.7450   0.5247   8.1300   0.8045   7.3610   0.6739 0.7688000 1.049000 
1 1 1    2   24    3 o   6.0280   0.6630   5.7220   1.0960   6.3330   0.7459 -0.6107000 1.326000 
1 1 1    2   24    4 o   3.5950   0.8312   3.5200   1.2800   3.6710   1.0610 -0.1511000 1.662000 
1 1 1    2   24    6 o   3.5050   0.9487   3.1390   1.3010   3.8700   1.3810 -0.7309000 1.897000 
1 1 1    2   24    7 o   3.2190   0.8010   3.7960   1.1930   2.6410   1.0690 1.155000 1.602000 
1 1 1    2   24    8 o   6.2130   0.5743   6.1180   0.8647   6.3070   0.7560 -0.1894000 1.149000 
1 1 1    2   24    9 f   4.5140   0.7631   4.9170   1.0530   4.1120   1.1050 0.8055000 1.526000 
1 1 1    2   24   10 o   5.3870   0.6426   6.0100   0.8006   4.7630   1.0050 1.246000 1.285000 
1 1 1    2   24   11 o   4.5300   0.7334   4.6520   1.0240   4.4090   1.0500 0.2423000 1.467000 
1 1 1    2   24   12 o   2.5230   0.7318   2.8700   1.1000   2.1770   0.9654 0.6927000 1.464000 
1 1 1    2   24   13 o   3.1500   0.7546   3.1510   1.1220   3.1490   1.0090 0.2441000E-02 1.509000 
1 1 1    2   24   14 o   7.5780   0.4331   8.2690   0.6266   6.8870   0.5980 1.382000 0.8662000 
1 1 1    2   24   15 o   2.5270   0.7281   2.0680   0.9157   2.9850   1.1320 -0.9175000 1.456000 
1 1 1    2   24   16 o   4.9310   0.6412   4.0810   0.9364   5.7810   0.8763 -1.700000 1.282000 
1 1 1    2   24   17 o   6.7220   0.4882   6.7590   0.5964   6.6850   0.7731 0.7381000E-01 0.9764000 
1 1 1    2   24   18 o   3.2000   0.7649   3.2670   1.0020   3.1330   1.1560 0.1343000 1.530000 
1 1 1    2   24   19 o   4.1460   0.7119   4.9750   0.7837   3.3160   1.1890 1.659000 1.424000 
1 1 1    2   24   20 o   4.4250   0.8580   4.0690   0.9321   4.7800   1.4410 -0.7113000 1.716000 
1 1 1    2   24   21 o   5.5350   0.5878   5.7970   0.6460   5.2730   0.9821 0.5241000 1.176000 
1 1 1    2   24   22 o   1.6500   0.5673   1.5030   0.7295   1.7980   0.8690 -0.2952000 1.135000 
1 1 1    2   24   23 o   4.9880   0.6083   3.8810   0.9016   6.0950   0.8168 -2.214000 1.217000 
1 1 1    2   24   24 o   3.2010   0.7345   2.5530   0.9470   3.8480   1.1230 -1.295000 1.469000 
1 1 1    2   24   25 o   2.2070   0.6639   2.3050   0.9300   2.1100   0.9478 0.1952000 1.328000 
1 1 1    2   24   26 o   2.8130   0.7152   2.6550   0.9538   2.9700   1.0660 -0.3152000 1.430000 
1 1 1    2   24   27 o   6.0330   0.4732   6.7020   0.4962   5.3650   0.8059 1.337000 0.9464000 
1 1 1    2   24   28 o   3.4300   0.6707   3.4290   0.8726   3.4320   1.0190 -0.3427000E-02 1.341000 
1 1 1    2   24   29 o   2.3430   0.6557   1.7380   0.7845   2.9480   1.0510 -1.211000 1.311000 
1 1 1    2   24   30 o   2.8670   0.6488   2.0050   0.8465   3.7290   0.9834 -1.724000 1.298000 
1 1 1    2   24   31 o   3.3980   0.7392   3.6110   1.0650   3.1860   1.0260 0.4251000 1.478000 
1 1 1    2   24   32 o   4.0050   0.6944   3.8720   1.0410   4.1380   0.9190 -0.2658000 1.389000 
1 1 1    2   24   33 o   2.0890   0.6658   2.1400   0.9620   2.0380   0.9206 0.1014000 1.332000 
1 1 1    2   24   34 o   1.7600   0.5839   1.4940   0.7363   2.0270   0.9063 -0.5327000 1.168000 
1 1 1    2   24   35 o   6.0260   0.4978   5.7350   0.7438   6.3170   0.6619 -0.5821000 0.9956000 
1 1 1    2   24   36 o   2.4110   0.7044   2.4440   1.0020   2.3780   0.9901 0.6595000E-01 1.409000 
1 1 1    2   24   37 o   2.7990   0.6942   3.1360   0.9856   2.4610   0.9781 0.6747000 1.388000 
1 1 1    2   24   38 o   2.4670   0.6821   2.5640   0.9781   2.3690   0.9511 0.1946000 1.364000 
1 1 1    2   24   39 o   1.8980   0.6069   1.8340   0.8261   1.9610   0.8894 -0.1268000 1.214000 
1 1 1    2   24   40 o   4.7600   0.5616   4.4970   0.8312   5.0240   0.7554 -0.5263000 1.123000 
1 1 1    2   24   41 o   6.3180   0.4372   5.8540   0.6212   6.7810   0.6154 -0.9266000 0.8744000 
1 1 1    2   24   42 o   4.8770   0.5321   4.8840   0.7338   4.8690   0.7707 0.1501000E-01 1.064000 
1 1 1    2   24   43 o   3.0670   0.6939   3.2160   0.9730   2.9180   0.9896 0.2981000 1.388000 
1 1 1    2   24   44 o   2.4150   0.6618   2.7980   0.9786   2.0320   0.8914 0.7657000 1.324000 
1 1 1    2   24   45 o   2.4310   0.6547   2.8080   0.9609   2.0530   0.8895 0.7549000 1.309000 
1 1 1    2   24   46 o   2.8070   0.6971   2.7140   0.9885   2.8990   0.9832 -0.1850000 1.394000 
1 1 1    2   24   47 o   2.1320   0.6334   2.2140   0.9072   2.0490   0.8843 0.1648000 1.267000 
1 1 1    2   24   48 o   4.2570   0.6356   4.3600   0.8929   4.1530   0.9050 0.2070000 1.271000 
1 1 1    2   24   49 o   3.2690   0.7051   2.8270   0.9738   3.7110   1.0200 -0.8837000 1.410000 
1 1 1    2   24   50 o   4.3290   0.6084   4.1120   0.8592   4.5470   0.8615 -0.4359000 1.217000 
1 1 1    2   24   51 o   2.8180   0.7132   3.0320   0.9842   2.6050   1.0320 0.4266000 1.426000 
1 1 1    2   24   52 o   4.0480   0.6432   4.2350   0.8248   3.8610   0.9871 0.3741000 1.286000 
1 1 1    2   24   53 o   2.2040   0.6607   2.1150   0.9111   2.2930   0.9570 -0.1784000 1.321000 
1 1 1    2   24   54 o   3.6380   0.6487   4.4200   0.8392   2.8570   0.9893 1.563000 1.297000 
1 1 1    2   24   55 o   2.8810   0.6612   2.2100   0.9062   3.5520   0.9629 -1.342000 1.322000 
1 1 1    2   24   56 o   2.6130   0.6900   2.4790   0.9380   2.7470   1.0120 -0.2678000 1.380000 
1 1 1    2   24   57 o   2.3600   0.6952   2.5050   1.0340   2.2150   0.9298 0.2893000 1.390000 
1 1 1    2   24   58 o   3.1980   0.7182   2.6820   1.0920   3.7130   0.9331 -1.031000 1.436000 
1 1 1    2   24   59 o   4.7780   0.6356   5.3440   0.9166   4.2120   0.8810 1.132000 1.271000 
1 1 1    2   24   60 o   3.7310   0.7887   3.6670   1.1020   3.7950   1.1280 -0.1277000 1.577000 
1 1 1    2   24   61 o   2.0350   0.6462   1.9810   0.8744   2.0880   0.9518 -0.1072000 1.292000 
1 1 1    2   24   62 o   2.8250   0.6851   3.3810   0.9449   2.2690   0.9922 1.112000 1.370000 
1 1 1    2   24   63 o   2.4160   0.6267   3.0900   0.9582   1.7410   0.8080 1.350000 1.253000 
1 1 1    2   24   64 o   3.4090   0.7856   2.5550   0.9461   4.2630   1.2540 -1.708000 1.571000 
1 1 1    2   24   65 o   2.2980   0.7061   2.1730   0.9192   2.4240   1.0720 -0.2508000 1.412000 
1 1 1    2   24   66 o   3.8180   0.6687   5.1240   0.7704   2.5120   1.0930 2.612000 1.337000 
1 1 1    2   24   67 o   2.6090   0.7436   3.1960   1.1910   2.0230   0.8909 1.173000 1.487000 
1 1 1    2   24   68 o   4.7940   0.6978   4.9550   1.1560   4.6330   0.7823 0.3216000 1.396000 
1 1 1    2   24   69 o   3.7560   0.7801   3.6350   1.2470   3.8760   0.9382 -0.2411000 1.560000 
1 1 1    2   24   70 o   4.9990   0.5422   4.8830   0.7883   5.1160   0.7447 -0.2338000 1.084000 
1 1 1    2   24   71 o   1.8380   0.5942   1.8900   0.8523   1.7850   0.8280 0.1044000 1.188000 
1 1 1    2   24   72 o   2.5750   0.6596   3.1440   0.9904   2.0060   0.8713 1.138000 1.319000 
1 1 1    2   24   73 o   1.9720   0.6130   1.8050   0.8252   2.1390   0.9067 -0.3343000 1.226000 
1 1 1    2   26    0 o   3.5300   0.9098   3.5300   0.9098   3.5300   0.9098 0.000000 0.000000 
1 1 1    2   26    1 o   2.4360   0.6448   2.0150   0.8789   2.8560   0.9437 -0.8410000 1.290000 
1 1 1    2   26    2 o   5.1560   0.4919   5.5330   0.6537   4.7800   0.7351 0.7534000 0.9837000 
1 1 1    2   26    3 o   2.1130   0.6272   1.9940   0.8688   2.2310   0.9048 -0.2365000 1.254000 
1 1 1    2   26    4 o   6.5360   0.4015   6.0930   0.6190   6.9780   0.5114 -0.8849000 0.8030000 
1 1 1    2   26    5 o   3.0720   0.6322   2.6160   0.8889   3.5270   0.8992 -0.9107000 1.264000 
1 1 1    2   26    6 o   2.8410   0.6777   2.4130   0.9573   3.2690   0.9596 -0.8557000 1.355000 
1 1 1    2   26    7 f   2.6440   0.6862   2.7100   0.9791   2.5780   0.9617 0.1318000 1.372000 
1 1 1    2   26    8 o   3.4200   0.6278   3.5300   0.7572   3.3090   1.0020 0.2209000 1.256000 
1 1 1    2   26    9 o   2.5770   0.7050   2.4540   0.8588   2.7000   1.1180 -0.2465000 1.410000 
1 1 1    2   26   10 o   3.4060   0.6407   3.3350   0.8009   3.4780   1.0000 -0.1435000 1.281000 
1 1 1    2   26   11 f   2.8200   0.6129   3.2970   0.7944   2.3420   0.9336 0.9558000 1.226000 
1 1 1    2   26   12 o   1.9710   0.5890   1.8900   0.7957   2.0510   0.8688 -0.1613000 1.178000 
1 1 1    2   26   13 o   1.8200   0.5605   1.9710   0.8119   1.6690   0.7729 0.3025000 1.121000 
1 1 1    2   26   14 o   1.7720   0.5553   1.3740   0.6575   2.1710   0.8950 -0.7974000 1.111000 
1 1 1    2   26   15 o   5.0280   0.4028   5.0600   0.5600   4.9950   0.5791 0.6532000E-01 0.8056000 
1 1 1    2   26   16 o   1.9360   0.5917   1.8430   0.7985   2.0300   0.8734 -0.1866000 1.183000 
1 1 1    2   26   17 o   3.3800   0.6432   3.4470   0.8349   3.3140   0.9787 0.1335000 1.286000 
1 1 1    2   26   18 o   2.8230   0.6382   3.0570   0.8741   2.5890   0.9302 0.4681000 1.276000 
1 1 1    2   26   19 o   1.9560   0.5847   2.0530   0.8462   1.8590   0.8070 0.1940000 1.169000 
1 1 1    2   26   20 o   5.7110   0.3817   5.5790   0.5630   5.8440   0.5157 -0.2645000 0.7635000 
1 1 1    2   26   21 o   2.6080   0.6214   2.4630   0.8823   2.7540   0.8753 -0.2909000 1.243000 
1 1 1    2   26   22 o   2.4530   0.6177   2.1750   0.8500   2.7310   0.8965 -0.5561000 1.235000 
1 1 1    2   26   23 o   3.0870   0.5686   2.3750   0.8514   3.7980   0.7540 -1.423000 1.137000 
1 1 1    2   26   24 o   2.9690   0.6258   3.3820   0.7995   2.5550   0.9631 0.8270000 1.252000 
1 1 1    2   26   25 o   1.6840   0.5451   1.7120   0.7574   1.6560   0.7841 0.5603000E-01 1.090000 
1 1 1    2   26   26 o   2.5270   0.6268   2.8380   0.8441   2.2160   0.9268 0.6216000 1.254000 
1 1 1    2   26   27 o   2.3670   0.6502   2.1130   0.8584   2.6210   0.9767 -0.5081000 1.300000 
1 1 1    2   26   28 f   2.2060   0.6140   1.6380   0.7546   2.7750   0.9687 -1.136000 1.228000 
1 1 1    2   26   29 o   3.0990   0.6290   3.4910   0.7886   2.7060   0.9801 0.7847000 1.258000 
1 1 1    2   26   30 o   3.6370   0.5882   2.6700   0.8825   4.6030   0.7780 -1.933000 1.176000 
1 1 1    2   26   31 o   3.5870   0.6103   3.8930   0.7308   3.2810   0.9778 0.6126000 1.221000 
1 1 1    2   26   32 o   1.9470   0.5902   1.4600   0.6871   2.4330   0.9597 -0.9733000 1.180000 
1 1 1    2   26   33 o   2.4060   0.6398   2.5230   0.8783   2.2890   0.9307 0.2345000 1.280000 
1 1 1    2   26   34 o   2.1110   0.6295   1.7240   0.7703   2.4980   0.9960 -0.7732000 1.259000 
1 1 1    2   26   35 o   2.0340   0.6210   2.3740   0.9548   1.6950   0.7942 0.6784000 1.242000 
1 1 1    2   26   36 o   3.0520   0.6929   3.1360   0.9728   2.9680   0.9870 0.1680000 1.386000 
1 1 1    2   26   37 o   2.1360   0.6426   2.1600   0.9182   2.1110   0.8992 0.4963000E-01 1.285000 
1 1 1    2   26   38 f   2.2390   0.6481   2.5230   0.9593   1.9550   0.8717 0.5688000 1.296000 
1 1 1    2   26   39 o   2.1750   0.6513   1.8450   0.8443   2.5050   0.9921 -0.6595000 1.303000 
1 1 1    2   26   40 o   1.8940   0.5988   1.7360   0.8020   2.0520   0.8894 -0.3159000 1.198000 
1 1 1    2   26   41 o   3.8870   0.6795   3.8450   0.9371   3.9280   0.9841 -0.8272000E-01 1.359000 
1 1 1    2   26   42 o   2.1330   0.6373   2.1660   0.9053   2.1010   0.8974 0.6441000E-01 1.275000 
1 1 1    2   26   43 o   2.8040   0.7679   2.9130   1.0860   2.6960   1.0860 0.2168000 1.536000 
1 1 1    2   26   44 o   3.5210   0.7608   2.6890   1.0590   4.3540   1.0920 -1.665000 1.522000 
1 1 1    2   26   45 o   2.4050   0.7344   2.4670   1.0410   2.3420   1.0360 0.1253000 1.469000 
1 1 1    2   26   46 f   2.4160   0.7253   2.0850   0.9508   2.7470   1.0960 -0.6618000 1.451000 
1 1 1    2   26   47 f   2.0630   0.6663   1.7430   0.8045   2.3840   1.0620 -0.6410000 1.333000 
1 1 1    2   26   48 o   1.9710   0.6200   2.1320   0.9117   1.8100   0.8405 0.3213000 1.240000 
1 1 1    2   26   49 o   2.8050   0.7002   2.7190   0.9974   2.8900   0.9831 -0.1714000 1.400000 
1 1 1    2   26   50 f   2.0510   0.6260   1.8290   0.8318   2.2730   0.9357 -0.4442000 1.252000 
1 1 1    2   26   51 o   1.8980   0.6322   1.7720   0.8151   2.0250   0.9667 -0.2529000 1.264000 
1 1 1    2   26   52 o   2.8170   0.7874   3.6410   1.2610   1.9920   0.9429 1.649000 1.575000 
1 1 1    2   26   53 o   2.8150   0.7733   3.5290   1.1990   2.1010   0.9764 1.428000 1.547000 
1 1 1    2   26   54 o   2.6800   0.7991   2.3750   1.0510   2.9850   1.2040 -0.6103000 1.598000 
1 1 1    2   26   55 o   2.4420   0.7248   2.7180   1.1200   2.1660   0.9207 0.5514000 1.450000 
1 1 1    2   26   56 o   1.9660   0.6192   1.9990   0.8911   1.9330   0.8600 0.6557000E-01 1.238000 
1 1 1    2   26   57 o   2.4860   0.6739   2.8270   0.9810   2.1460   0.9242 0.6816000 1.348000 
1 1 1    2   26   58 o   2.4730   0.6626   3.0500   1.0150   1.8970   0.8518 1.153000 1.325000 
1 1 1    2   26   59 o   2.5810   0.6843   2.3130   0.9411   2.8490   0.9938 -0.5364000 1.369000 
1 1 1    2   26   60 o   3.0940   0.6945   2.9120   0.9771   3.2750   0.9873 -0.3626000 1.389000 
1 1 1    2   26   61 o   2.0320   0.6168   2.4790   0.9702   1.5840   0.7618 0.8947000 1.234000 
1 1 1    2   26   62 o   1.8120   0.5896   1.6670   0.7881   1.9560   0.8771 -0.2890000 1.179000 
1 1 1    2   26   63 o   2.4160   0.7199   2.3870   0.9647   2.4450   1.0690 -0.5748000E-01 1.440000 
1 1 1    2   28    0 o   2.5250   0.9831   2.5250   0.9831   2.5250   0.9831 0.000000 0.000000 
1 1 1    2   28    1 o   2.2540   0.6459   2.4300   0.9515   2.0780   0.8736 0.3515000 1.292000 
1 1 1    2   28    2 o   2.0570   0.6011   1.5990   0.7540   2.5140   0.9364 -0.9149000 1.202000 
1 1 1    2   28    3 o   3.7170   0.6422   3.6640   0.8800   3.7710   0.9357 -0.1065000 1.284000 
1 1 1    2   28    4 o   1.8810   0.5993   2.0030   0.8739   1.7590   0.8202 0.2441000 1.199000 
1 1 1    2   28    5 o   3.7220   0.6653   3.7760   0.9529   3.6680   0.9285 0.1081000 1.331000 
1 1 1    2   28    6 o   2.3960   0.6604   2.6900   0.9665   2.1020   0.9002 0.5879000 1.321000 
1 1 1    2   28    7 o   2.7240   0.6314   2.9660   0.8472   2.4820   0.9365 0.4840000 1.263000 
1 1 1    2   28    8 o   2.6760   0.6574   2.5390   0.8766   2.8140   0.9798 -0.2754000 1.315000 
1 1 1    2   28    9 o   1.8430   0.5859   1.7140   0.7684   1.9730   0.8846 -0.2590000 1.172000 
1 1 1    2   28   10 o   2.1900   0.6503   2.2750   0.9391   2.1050   0.8999 0.1699000 1.301000 
1 1 1    2   28   11 o   1.9870   0.6100   1.8840   0.8421   2.0900   0.8828 -0.2060000 1.220000 
1 1 1    2   28   12 o   2.8820   0.8731   2.8820   0.8731  ?   ?       ?      ? 
1 1 1    2   28   13 o   2.0990   0.8417   2.0990   0.8417  ?   ?       ?      ? 
1 1 1    2   28   14 o   2.2940   0.6258   2.5630   0.8844   2.0240   0.8857 0.5394000 1.252000 
1 1 1    2   28   15 o   2.4670   0.6347   2.6700   0.8767   2.2630   0.9181 0.4067000 1.269000 
1 1 1    2   28   16 o   3.5710   0.6151   3.5890   0.8102   3.5520   0.9257 0.3746000E-01 1.230000 
1 1 1    2   28   17 o   2.0360   0.6180   1.8550   0.8010   2.2180   0.9413 -0.3635000 1.236000 
1 1 1    2   28   18 o   1.7250   0.5503   1.8240   0.7858   1.6260   0.7708 0.1976000 1.101000 
1 1 1    2   28   19 o   2.2030   0.6134   1.6910   0.7661   2.7150   0.9582 -1.024000 1.227000 
1 1 1    2   28   20 f   2.6900   0.6535   2.4190   0.8823   2.9610   0.9643 -0.5424000 1.307000 
1 1 1    2   28   21 o   1.5720   0.5251   1.3900   0.6661   1.7540   0.8120 -0.3637000 1.050000 
1 1 1    2   28   22 o   3.4720   0.6009   3.9160   0.7118   3.0290   0.9685 0.8870000 1.202000 
1 1 1    2   28   23 o   2.7180   0.6420   2.1010   0.8667   3.3360   0.9473 -1.236000 1.284000 
1 1 1    2   28   24 o   2.8700   0.6904   3.0960   0.9528   2.6440   0.9992 0.4519000 1.381000 
1 1 1    2   28   25 o   2.1920   0.6111   2.6810   0.9443   1.7040   0.7761 0.9769000 1.222000 
1 1 1    2   28   26 o   2.2860   0.5791   1.6530   0.7631   2.9180   0.8712 -1.264000 1.158000 
1 1 1    2   28   27 o   1.8510   0.5818   1.9680   0.8689   1.7330   0.7741 0.2350000 1.164000 
1 1 1    2   28   28 o   2.2860   0.6494   2.4630   0.9375   2.1090   0.8990 0.3531000 1.299000 
1 1 1    2   28   29 o   2.2490   0.6244   2.4490   0.8758   2.0480   0.8901 0.4003000 1.249000 
1 1 1    2   28   30 o   2.1880   0.5937   2.6590   0.8745   1.7170   0.8032 0.9424000 1.187000 
1 1 1    2   28   31 o   1.6950   0.5448   1.8840   0.8110   1.5070   0.7277 0.3771000 1.090000 
1 1 1    2   28   32 o   2.7400   0.6964   3.0330   0.9967   2.4470   0.9728 0.5866000 1.393000 
1 1 1    2   28   33 o   1.8140   0.5786   1.9490   0.8465   1.6790   0.7890 0.2696000 1.157000 
1 1 1    2   28   34 o   1.8630   0.6237   1.6960   0.7869   2.0310   0.9678 -0.3350000 1.247000 
1 1 1    2   28   35 o   1.9040   0.6270   1.7340   0.7988   2.0730   0.9668 -0.3382000 1.254000 
1 1 1    2   28   36 o   2.9980   0.7815   2.8080   0.9781   3.1880   1.2190 -0.3800000 1.563000 
1 1 1    2   28   37 f   2.3110   0.6922   1.8030   0.7870   2.8190   1.1390 -1.015000 1.384000 
1 1 1    2   28   38 f   2.8360   0.7650   2.3930   0.8773   3.2790   1.2540 -0.8860000 1.530000 
1 1 1    2   28   39 o   2.0520   0.6300   1.7280   0.8002   2.3770   0.9734 -0.6495000 1.260000 
1 1 1    2   28   40 o   2.9990   0.7020   2.7250   0.9871   3.2740   0.9984 -0.5486000 1.404000 
1 1 1    2   28   41 o   1.6850   0.5586   2.0560   0.9074   1.3150   0.6517 0.7417000 1.117000 
1 1 1    2   28   42 o   2.6420   0.6771   2.1470   0.9171   3.1370   0.9964 -0.9895000 1.354000 
1 1 1    2   28   43 o   2.6470   0.6953   2.5910   0.9696   2.7030   0.9967 -0.1119000 1.391000 
1 1 1    2   28   44 o   2.1440   0.6489   2.2870   0.9439   2.0000   0.8908 0.2862000 1.298000 
1 1 1    2   28   45 f   2.2900   0.6503   2.7440   0.9972   1.8360   0.8349 0.9088000 1.301000 
1 1 1    2   28   46 o   2.3180   0.6339   1.7190   0.7996   2.9160   0.9839 -1.197000 1.268000 
1 1 1    2   28   47 o   2.7310   0.6984   2.7460   0.9969   2.7150   0.9784 0.3101000E-01 1.397000 
1 1 1    2   28   48 o   2.4430   0.6301   1.7420   0.8093   3.1450   0.9660 -1.403000 1.260000 
1 1 1    2   28   49 f   3.7620   0.8751   3.4140   1.2230   4.1110   1.2520 -0.6970000 1.750000 
1 1 1    2   30    0 o   2.4730   1.0650   2.4730   1.0650   2.4730   1.0650 0.000000 0.000000 
1 1 1    2   30    1 o   2.2380   0.6910   1.9290   0.9021   2.5470   1.0470 -0.6182000 1.382000 
1 1 1    2   30    2 o   2.8360   0.6645   3.5760   0.9294   2.0960   0.9499 1.480000 1.329000 
1 1 1    2   30    3 o   2.5530   0.7173   2.7990   0.9940   2.3080   1.0350 0.4912000 1.435000 
1 1 1    2   30    4 o   2.4190   0.6669   2.9100   0.9782   1.9280   0.9066 0.9815000 1.334000 
1 1 1    2   30    5 o   2.1550   0.6594   2.1210   0.8854   2.1890   0.9773 -0.6764000E-01 1.319000 
1 1 1    2   30    6 o   2.4420   0.7203   2.2890   0.9299   2.5950   1.1000 -0.3060000 1.441000 
1 1 1    2   30    7 o   2.2870   0.6765   2.4290   0.9383   2.1450   0.9749 0.2849000 1.353000 
1 1 1    2   30    8 o   2.3630   0.6997   1.8240   0.8225   2.9010   1.1320 -1.078000 1.399000 
1 1 1    2   30    9 o   2.1640   0.9024   2.1640   0.9024  ?   ?       ?      ? 
1 1 1    2   30   10 o   1.4980   0.6986   1.4980   0.6986  ?   ?       ?      ? 
1 1 1    2   30   11 o   1.5110   0.7057   1.5110   0.7057  ?   ?       ?      ? 
1 1 1    2   30   12 o   2.2630   0.8763   2.2630   0.8763  ?   ?       ?      ? 
1 1 1    2   30   13 o   1.5040   0.7044   1.5040   0.7044  ?   ?       ?      ? 
1 1 1    2   30   14 o   2.1670   0.9016   2.1670   0.9016  ?   ?       ?      ? 
1 1 1    2   30   15 o   2.8530   0.9615   2.8530   0.9615  ?   ?       ?      ? 
1 1 1    2   30   16 o   2.5490   0.8638   2.5490   0.8638  ?   ?       ?      ? 
1 1 1    2   30   17 o   2.1260   0.8422   2.1260   0.8422  ?   ?       ?      ? 
1 1 1    2   30   18 o   1.8740   0.6064   1.7570   0.7823   1.9920   0.9268 -0.2345000 1.213000 
1 1 1    2   30   19 o   2.1070   0.6463   1.5280   0.7085   2.6860   1.0810 -1.159000 1.293000 
1 1 1    2   30   20 o   3.0050   0.5788   3.9240   0.7196   2.0870   0.9066 1.837000 1.158000 
1 1 1    2   30   21 o   1.9030   0.5927   1.6650   0.7535   2.1410   0.9150 -0.4768000 1.185000 
1 1 1    2   30   22 o   2.0390   0.6070   1.7340   0.7682   2.3430   0.9402 -0.6093000 1.214000 
1 1 1    2   30   23 o   2.2880   0.6391   2.3950   0.8786   2.1810   0.9282 0.2138000 1.278000 
1 1 1    2   30   24 o   1.9020   0.5888   1.8070   0.7885   1.9980   0.8746 -0.1907000 1.178000 
1 1 1    2   30   25 o   2.0400   0.6090   1.6900   0.7587   2.3900   0.9527 -0.7000000 1.218000 
1 1 1    2   30   26 o   2.2930   0.6105   1.5990   0.7384   2.9870   0.9724 -1.388000 1.221000 
1 1 1    3    1    0 o   23.540   0.2059   23.540   0.2059   23.540   0.2059 0.000000 0.000000 
1 1 1    3    1    1 o   25.780   0.1588   25.860   0.2253   25.690   0.2239 0.1750000 0.3176000 
1 1 1    3    1    2 o   29.510   0.1810   29.480   0.2557   29.540   0.2562 -0.5313000E-01 0.3620000 
1 1 1    3    1    3 o   35.580   0.2173   35.590   0.3077   35.570   0.3071 0.2038000E-01 0.4347000 
1 1 1    3    1    4 o   25.730   0.1857   26.030   0.3230   25.440   0.1833 0.5844000 0.3714000 
1 1 1    3    1    5 o   23.200   0.1346   23.430   0.2114   22.970   0.1668 0.4580000 0.2693000 
1 1 1    3    1    6 o   35.160   0.1984   35.140   0.3076   35.190   0.2506 -0.5571000E-01 0.3968000 
1 1 1    3    1    7 o   22.940   0.1341   22.890   0.2074   22.990   0.1700 -0.1012000 0.2682000 
1 1 1    3    1    8 o   50.390   0.2519   50.480   0.3568   50.300   0.3555 0.1735000 0.5037000 
1 1 1    3    1    9 f   19.220   0.1041   19.230   0.1474   19.220   0.1471 0.1178000E-01 0.2082000 
1 1 1    3    1   10 o   31.940   0.1630   31.830   0.2299   32.060   0.2311 -0.2231000 0.3260000 
1 1 1    3    1   11 o   23.210   0.1223   23.240   0.1732   23.180   0.1726 0.5561000E-01 0.2445000 
1 1 1    3    1   12 o   13.560   0.0890   13.520   0.1412   13.600   0.1083 -0.8411000E-01 0.1779000 
1 1 1    3    1   13 o   8.3790   0.0604   8.4950   0.0959   8.2630   0.0734 0.2320000 0.1207000 
1 1 1    3    1   14 o   8.6880   0.0723   8.7500   0.1174   8.6260   0.0844 0.1240000 0.1446000 
1 1 1    3    1   15 o   7.0140   0.0841   7.0830   0.1178   6.9460   0.1201 0.1377000 0.1682000 
1 1 1    3    1   16 o   33.700   0.1709   33.520   0.2405   33.890   0.2429 -0.3741000 0.3418000 
1 1 1    3    1   17 o   18.870   0.1018   18.840   0.1438   18.900   0.1442 -0.5707000E-01 0.2037000 
1 1 1    3    1   18 o   20.780   0.1104   20.810   0.1563   20.760   0.1560 0.5588000E-01 0.2209000 
1 1 1    3    1   19 o   13.560   0.0703   13.560   0.0995   13.560   0.0994 0.3018000E-02 0.1406000 
1 1 1    3    1   20 o   8.4200   0.0579   8.3250   0.0815   8.5140   0.0822 -0.1892000 0.1158000 
1 1 1    3    1   21 o   12.180   0.0760   12.160   0.1070   12.200   0.1080 -0.4083000E-01 0.1521000 
1 1 1    3    1   22 o   15.340   0.0882   15.310   0.1244   15.360   0.1252 -0.4424000E-01 0.1765000 
1 1 1    3    1   23 o   41.440   0.1812   41.440   0.2563   41.430   0.2563 0.8263000E-02 0.3624000 
1 1 1    3    1   24 o   22.720   0.1053   22.650   0.1486   22.790   0.1493 -0.1402000 0.2106000 
1 1 1    3    1   25 o   9.9350   0.0643   9.8780   0.0905   9.9920   0.0913 -0.1141000 0.1286000 
1 1 1    3    1   26 o   11.610   0.0684   11.670   0.0970   11.550   0.0966 0.1226000 0.1368000 
1 1 1    3    1   27 o   23.900   0.1107   23.920   0.1565   23.890   0.1565 0.2898000E-01 0.2214000 
1 1 1    3    1   28 o   27.770   0.1366   27.750   0.2068   27.790   0.1784 -0.4169000E-01 0.2732000 
1 1 1    3    1   29 f   31.640   0.1535   31.390   0.2309   31.890   0.2022 -0.4966000 0.3069000 
1 1 1    3    1   30 o   37.340   0.1784   37.430   0.2343   37.240   0.2692 0.1907000 0.3569000 
1 1 1    3    1   31 f   23.400   0.1360   23.290   0.1547   23.500   0.2236 -0.2144000 0.2719000 
1 1 1    3    1   32 o   26.800   0.1604   26.650   0.2012   26.940   0.2497 -0.2902000 0.3207000 
1 1 1    3    1   33 o   29.860   0.1567   29.780   0.2216   29.940   0.2217 -0.1667000 0.3134000 
1 1 1    3    1   34 o   7.7050   0.0919   7.6300   0.1538   7.7800   0.1006 -0.1503000 0.1838000 
1 1 1    3    1   35 o   44.470   0.2112   44.460   0.3194   44.470   0.2765 -0.1456000E-01 0.4225000 
1 1 1    3    1   36 o   6.6300   0.0827   6.7960   0.1266   6.4640   0.1063 0.3321000 0.1653000 
1 1 1    3    1   37 o   28.300   0.1413   28.240   0.1840   28.360   0.2145 -0.1173000 0.2826000 
1 1 1    3    1   38 o   20.710   0.1113   20.590   0.1442   20.830   0.1697 -0.2466000 0.2226000 
1 1 1    3    1   39 o   19.310   0.0979   19.280   0.1382   19.350   0.1388 -0.6623000E-01 0.1958000 
1 1 1    3    1   40 o   9.0550   0.0757   8.9780   0.1073   9.1330   0.1068 -0.1544000 0.1514000 
1 1 1    3    1   41 o   9.5680   0.0767   9.5220   0.1102   9.6150   0.1066 -0.9245000E-01 0.1533000 
1 1 1    3    1   42 o   4.9340   0.0948   4.9290   0.1379   4.9390   0.1300 -0.9685000E-02 0.1895000 
1 1 1    3    1   43 o   10.400   0.0839   10.400   0.1263   10.400   0.1105 0.8965000E-03 0.1679000 
1 1 1    3    1   44 o   10.700   0.0905   10.850   0.1277   10.540   0.1282 0.3157000 0.1810000 
1 1 1    3    1   45 o   19.670   0.1159   19.780   0.1641   19.560   0.1638 0.2220000 0.2319000 
1 1 1    3    1   46 o   8.3350   0.0831   8.2890   0.1167   8.3820   0.1184 -0.9262000E-01 0.1663000 
1 1 1    3    1   47 o   11.950   0.0830   12.040   0.1172   11.860   0.1177 0.1742000 0.1660000 
1 1 1    3    1   48 o   27.090   0.1389   27.010   0.1816   27.180   0.2102 -0.1669000 0.2777000 
1 1 1    3    1   49 f   4.2650   0.1432   4.1760   0.2070   4.3540   0.1981 -0.1784000 0.2865000 
1 1 1    3    1   50 o   21.010   0.1164   21.080   0.1756   20.940   0.1529 0.1426000 0.2329000 
1 1 1    3    1   51 o   14.740   0.0917   14.660   0.1294   14.820   0.1300 -0.1596000 0.1834000 
1 1 1    3    1   52 o   2.6760   0.2042   2.7240   0.2855   2.6280   0.2920 0.9631000E-01 0.4083000 
1 1 1    3    1   53 o   10.230   0.0901   10.230   0.1288   10.230   0.1260 0.6388000E-02 0.1801000 
1 1 1    3    1   54 o   13.240   0.0921   13.240   0.1300   13.230   0.1305 0.1310000E-01 0.1842000 
1 1 1    3    1   55 o   13.700   0.0934   13.610   0.1321   13.790   0.1321 -0.1788000 0.1869000 
1 1 1    3    1   56 o   10.800   0.0949   10.820   0.1351   10.790   0.1332 0.3317000E-01 0.1897000 
1 1 1    3    1   57 o   23.440   0.1293   23.330   0.1687   23.540   0.1960 -0.2167000 0.2586000 
1 1 1    3    1   58 o   10.270   0.1049   10.170   0.1390   10.370   0.1572 -0.1951000 0.2099000 
1 1 1    3    1   59 o   17.860   0.1207   17.910   0.1718   17.800   0.1695 0.1143000 0.2414000 
1 1 1    3    1   60 o   32.100   0.1636   32.080   0.2476   32.120   0.2139 -0.4148000E-01 0.3272000 
1 1 1    3    1   61 o   13.030   0.1079   13.190   0.1653   12.870   0.1389 0.3149000 0.2159000 
1 1 1    3    1   62 o   26.730   0.1436   26.780   0.2180   26.680   0.1871 0.9943000E-01 0.2873000 
1 1 1    3    1   63 o   38.640   0.1918   38.650   0.2903   38.640   0.2508 0.1405000E-01 0.3837000 
1 1 1    3    1   64 o   14.260   0.1119   14.330   0.1463   14.190   0.1695 0.1359000 0.2239000 
1 1 1    3    1   65 o   14.910   0.1134   14.870   0.1470   14.950   0.1727 -0.8756000E-01 0.2268000 
1 1 1    3    1   66 o   5.0820   0.1730   4.9910   0.2421   5.1730   0.2472 -0.1818000 0.3460000 
1 1 1    3    1   67 o   27.090   0.1470   26.830   0.2215   27.340   0.1935 -0.5083000 0.2941000 
1 1 1    3    1   68 o   24.050   0.1365   24.140   0.2071   23.970   0.1778 0.1750000 0.2730000 
1 1 1    3    1   69 o   23.350   0.1504   23.350   0.2445   23.350   0.1753 0.2077000E-02 0.3009000 
1 1 1    3    1   70 o   27.800   0.1495   27.610   0.2241   28.000   0.1979 -0.3874000 0.2990000 
1 1 1    3    1   71 o   6.9870   0.1680   7.0710   0.2162   6.9030   0.2571 0.1675000 0.3359000 
1 1 1    3    1   72 o   17.540   0.1350   17.550   0.1582   17.530   0.2188 0.2892000E-01 0.2700000 
1 1 1    3    1   73 o   11.940   0.1118   12.050   0.1575   11.830   0.1588 0.2184000 0.2237000 
1 1 1    3    1   74 o   20.640   0.1288   20.540   0.1685   20.740   0.1949 -0.2008000 0.2576000 
1 1 1    3    1   75 o   5.7260   0.1942   5.8870   0.2697   5.5650   0.2795 0.3222000 0.3884000 
1 1 1    3    1   76 o   3.0500   0.3492   2.9130   0.5481   3.1860   0.4328 -0.2735000 0.6984000 
1 1 1    3    1   77 o   9.0110   0.1334   9.0960   0.1897   8.9260   0.1875 0.1694000 0.2668000 
1 1 1    3    1   78 o   6.0290   0.1970   5.9500   0.3077   6.1080   0.2462 -0.1577000 0.3941000 
1 1 1    3    1   79 o   14.840   0.1313   14.900   0.2013   14.790   0.1687 0.1136000 0.2626000 
1 1 1    3    1   80 o   11.660   0.1280   11.640   0.1803   11.680   0.1817 -0.3668000E-01 0.2560000 
1 1 1    3    1   81 o   13.190   0.1269   13.050   0.1776   13.330   0.1814 -0.2772000 0.2539000 
1 1 1    3    1   82 o   1.7370   0.4483   2.0890   0.6627   1.3840   0.6039 0.7052000 0.8966000 
1 1 1    3    1   83 o   17.590   0.1252   17.500   0.1765   17.680   0.1776 -0.1857000 0.2504000 
1 1 1    3    1   84 o   5.7900   0.2336   5.7420   0.3129   5.8390   0.3471 -0.9675000E-01 0.4673000 
1 1 1    3    1   85 o   4.4400   0.3297   4.5440   0.4597   4.3370   0.4727 0.2077000 0.6594000 
1 1 1    3    1   86 o   8.5220   0.1832   8.5040   0.2721   8.5400   0.2454 -0.3625000E-01 0.3664000 
1 1 1    3    1   87 o   3.7820   0.3944   3.3830   0.6456   4.1820   0.4534 -0.7997000 0.7889000 
1 1 1    3    1   88 o   13.730   0.1479   13.870   0.2232   13.590   0.1940 0.2776000 0.2958000 
1 1 1    3    1   89 o   15.750   0.1474   15.670   0.2257   15.830   0.1895 -0.1620000 0.2947000 
1 1 1    3    1   90 o   21.170   0.1600   21.290   0.2252   21.050   0.2274 0.2407000 0.3200000 
1 1 1    3    1   91 o   7.8810   0.2479   7.7840   0.2730   7.9780   0.4138 -0.1942000 0.4957000 
1 1 1    3    1   92 o   2.0190   0.4992   2.4640   0.7271   1.5750   0.6842 0.8885000 0.9983000 
1 1 1    3    1   93 o   8.5880   0.1814   8.4660   0.2559   8.7090   0.2573 -0.2423000 0.3629000 
1 1 1    3    1   94 o   9.4390   0.1742   9.3180   0.2464   9.5600   0.2462 -0.2412000 0.3483000 
1 1 1    3    1   95 o   15.710   0.1491   15.900   0.2226   15.530   0.1985 0.3673000 0.2982000 
1 1 1    3    1   96 o   5.8510   0.2787   6.2980   0.3701   5.4030   0.4168 0.8952000 0.5574000 
1 1 1    3    1   97 o   5.7630   0.2668   5.4820   0.3564   6.0430   0.3972 -0.5611000 0.5337000 
1 1 1    3    1   98 o   18.260   0.1404   18.190   0.1967   18.320   0.2005 -0.1274000 0.2809000 
1 1 1    3    1   99 o   2.9350   0.4860   3.0740   0.6528   2.7970   0.7201 0.2773000 0.9720000 
1 1 1    3    1  100 o   16.310   0.1553   16.330   0.2055   16.290   0.2328 0.3921000E-01 0.3106000 
1 1 1    3    1  101 o   8.5060   0.2249   8.7580   0.3078   8.2540   0.3281 0.5043000 0.4499000 
1 1 1    3    1  102 o   7.8890   0.2252   7.7460   0.3453   8.0320   0.2891 -0.2857000 0.4503000 
1 1 1    3    1  103 o   7.9690   0.2009   8.0830   0.2863   7.8560   0.2820 0.2271000 0.4019000 
1 1 1    3    1  104 o   13.970   0.1497   14.110   0.2097   13.840   0.2138 0.2651000 0.2995000 
1 1 1    3    1  105 o   8.3150   0.1905   8.2840   0.2673   8.3470   0.2716 -0.6235000E-01 0.3810000 
1 1 1    3    1  106 f   5.5470   0.2641   5.6080   0.3720   5.4850   0.3748 0.1235000 0.5281000 
1 1 1    3    1  107 o   6.3140   0.2410   6.2350   0.3380   6.3920   0.3437 -0.1575000 0.4820000 
1 1 1    3    1  108 o   2.1930   0.5158   2.3480   0.7323   2.0380   0.7265 0.3097000 1.032000 
1 1 1    3    1  109 o   5.8560   0.2704   6.4530   0.3254   5.2590   0.4321 1.193000 0.5409000 
1 1 1    3    1  110 o   2.3380   0.5171   2.5620   0.7259   2.1140   0.7366 0.4474000 1.034000 
1 1 1    3    1  111 o   1.4970   0.4727   1.5700   0.6971   1.4240   0.6385 0.1468000 0.9453000 
1 1 1    3    1  112 o   2.1370   0.5372   2.0900   0.7676   2.1830   0.7519 -0.9336000E-01 1.074000 
1 1 1    3    1  113 o   2.0610   0.5253   2.0450   0.7394   2.0760   0.7464 -0.3100000E-01 1.051000 
1 1 1    3    1  114 o   6.4680   0.2634   6.9560   0.3824   5.9790   0.3622 0.9777000 0.5267000 
1 1 1    3    1  115 o   2.2930   0.5731   2.6540   0.8259   1.9310   0.7946 0.7235000 1.146000 
1 1 1    3    1  116 o   2.1660   0.5514   1.6880   0.7115   2.6440   0.8427 -0.9553000 1.103000 
1 1 1    3    1  117 o   2.1820   0.4716   2.9740   0.7010   1.3900   0.6310 1.584000 0.9432000 
1 1 1    3    3    0 o   40.080   0.3510   40.080   0.3510   40.080   0.3510 0.000000 0.000000 
1 1 1    3    3    1 o   2.3980   0.1528   2.5240   0.2021   2.2710   0.2292 0.2530000 0.3056000 
1 1 1    3    3    2 o   11.330   0.0930   11.440   0.1329   11.210   0.1302 0.2311000 0.1860000 
1 1 1    3    3    3 o   18.430   0.1254   18.210   0.1757   18.660   0.1790 -0.4503000 0.2508000 
1 1 1    3    3    4 o   25.470   0.1637   25.400   0.2314   25.540   0.2317 -0.1372000 0.3274000 
1 1 1    3    3    5 o   10.910   0.0922   11.060   0.1333   10.750   0.1275 0.3150000 0.1845000 
1 1 1    3    3    6 o   17.230   0.1196   17.120   0.1688   17.340   0.1694 -0.2223000 0.2392000 
1 1 1    3    3    7 o   52.560   0.2950   52.220   0.3713   52.900   0.4585 -0.6794000 0.5900000 
1 1 1    3    3    8 o   23.680   0.1281   23.720   0.1813   23.640   0.1809 0.8752000E-01 0.2561000 
1 1 1    3    3    9 o   36.910   0.2120   36.960   0.2680   36.860   0.3286 0.1062000 0.4240000 
1 1 1    3    3   10 o   29.150   0.1885   29.200   0.2671   29.110   0.2662 0.8602000E-01 0.3771000 
1 1 1    3    3   11 o   29.800   0.1922   29.500   0.2694   30.100   0.2741 -0.6045000 0.3843000 
1 1 1    3    3   12 o   24.880   0.1654   24.670   0.2319   25.100   0.2358 -0.4291000 0.3308000 
1 1 1    3    3   13 o   20.180   0.2064   19.960   0.2877   20.400   0.2959 -0.4459000 0.4127000 
1 1 1    3    3   14 o   26.080   0.2138   26.220   0.3523   25.940   0.2425 0.2777000 0.4277000 
1 1 1    3    3   15 o   27.170   0.2213   27.400   0.3647   26.930   0.2508 0.4708000 0.4426000 
1 1 1    3    3   16 o   24.260   0.1490   24.170   0.2296   24.350   0.1900 -0.1764000 0.2980000 
1 1 1    3    3   17 o   27.040   0.1628   26.910   0.2508   27.180   0.2077 -0.2696000 0.3256000 
1 1 1    3    3   18 o   19.930   0.1434   20.140   0.2012   19.720   0.2044 0.4198000 0.2868000 
1 1 1    3    3   19 o   18.450   0.1366   18.510   0.1903   18.390   0.1959 0.1290000 0.2731000 
1 1 1    3    3   20 o   17.130   0.1188   16.960   0.1434   17.300   0.1895 -0.3429000 0.2376000 
1 1 1    3    3   21 o   34.230   0.1670   34.500   0.2199   33.950   0.2515 0.5511000 0.3341000 
1 1 1    3    3   22 o   56.000   0.2638   56.600   0.3494   55.390   0.3952 1.202000 0.5275000 
1 1 1    3    3   23 o   13.070   0.0838   12.900   0.1110   13.250   0.1257 -0.3416000 0.1677000 
1 1 1    3    3   24 o   20.740   0.1101   20.960   0.1463   20.520   0.1647 0.4475000 0.2203000 
1 1 1    3    3   25 o   34.830   0.1815   35.070   0.2595   34.590   0.2539 0.4810000 0.3631000 
1 1 1    3    3   26 o   9.6760   0.0833   9.6550   0.1283   9.6960   0.1062 -0.4132000E-01 0.1666000 
1 1 1    3    3   27 o   16.460   0.0889   16.340   0.1249   16.580   0.1265 -0.2375000 0.1778000 
1 1 1    3    3   28 o   5.1630   0.0967   5.1020   0.1206   5.2230   0.1512 -0.1208000 0.1934000 
1 1 1    3    3   29 o   17.720   0.1006   17.620   0.1506   17.820   0.1335 -0.1998000 0.2013000 
1 1 1    3    3   30 f   11.950   0.0836   11.990   0.1243   11.920   0.1118 0.6641000E-01 0.1672000 
1 1 1    3    3   31 o   35.640   0.1733   35.390   0.2602   35.900   0.2289 -0.5082000 0.3465000 
1 1 1    3    3   32 o   8.6590   0.0874   8.4980   0.1355   8.8190   0.1104 -0.3207000 0.1748000 
1 1 1    3    3   33 o   8.3370   0.0863   8.4500   0.1323   8.2250   0.1109 0.2249000 0.1726000 
1 1 1    3    3   34 o   26.780   0.1374   26.720   0.2082   26.840   0.1792 -0.1177000 0.2747000 
1 1 1    3    3   35 o   7.0770   0.0878   6.8850   0.1152   7.2680   0.1326 -0.3827000 0.1757000 
1 1 1    3    3   36 o   23.250   0.1219   23.170   0.1600   23.320   0.1841 -0.1494000 0.2439000 
1 1 1    3    3   37 o   17.750   0.1038   17.750   0.1341   17.750   0.1585 0.2539000E-02 0.2076000 
1 1 1    3    3   38 o   11.570   0.0953   11.490   0.1306   11.650   0.1388 -0.1541000 0.1906000 
1 1 1    3    3   39 o   20.380   0.1124   20.260   0.1689   20.490   0.1484 -0.2255000 0.2249000 
1 1 1    3    3   40 o   13.000   0.0846   12.980   0.1189   13.020   0.1204 -0.4702000E-01 0.1692000 
1 1 1    3    3   41 o   5.9270   0.0990   5.9850   0.1446   5.8680   0.1354 0.1171000 0.1981000 
1 1 1    3    3   42 o   11.450   0.0895   11.410   0.1336   11.500   0.1191 -0.8929000E-01 0.1790000 
1 1 1    3    3   43 o   2.9450   0.1822   3.0530   0.2286   2.8370   0.2838 0.2162000 0.3644000 
1 1 1    3    3   44 o   9.2120   0.0927   9.2100   0.1193   9.2140   0.1420 -0.3495000E-02 0.1855000 
1 1 1    3    3   45 o   8.4400   0.0939   8.4270   0.1225   8.4530   0.1424 -0.2613000E-01 0.1879000 
1 1 1    3    3   46 o   23.220   0.1254   23.300   0.1644   23.140   0.1894 0.1618000 0.2508000 
1 1 1    3    3   47 o   10.570   0.0938   10.610   0.1209   10.530   0.1435 0.7860000E-01 0.1876000 
1 1 1    3    3   48 o   31.640   0.1587   31.440   0.2378   31.830   0.2103 -0.3877000 0.3175000 
1 1 1    3    3   49 o   19.820   0.1138   19.800   0.1707   19.850   0.1504 -0.5212000E-01 0.2276000 
1 1 1    3    3   50 o   9.2900   0.1016   9.4760   0.1281   9.1040   0.1577 0.3723000 0.2032000 
1 1 1    3    3   51 o   13.700   0.0929   13.670   0.1305   13.720   0.1322 -0.4932000E-01 0.1857000 
1 1 1    3    3   52 o   7.4570   0.1009   7.3540   0.1416   7.5600   0.1438 -0.2068000 0.2018000 
1 1 1    3    3   53 o   8.5760   0.0959   8.6600   0.1350   8.4910   0.1364 0.1695000 0.1919000 
1 1 1    3    3   54 o   16.620   0.1079   16.600   0.1414   16.640   0.1629 -0.3523000E-01 0.2157000 
1 1 1    3    3   55 o   12.680   0.1025   12.560   0.1351   12.800   0.1543 -0.2391000 0.2051000 
1 1 1    3    3   56 o   18.360   0.1064   18.310   0.1498   18.410   0.1511 -0.9835000E-01 0.2128000 
1 1 1    3    3   57 o   17.190   0.1040   17.250   0.1476   17.140   0.1466 0.1105000 0.2080000 
1 1 1    3    3   58 o   21.700   0.1169   22.050   0.1680   21.360   0.1627 0.6831000 0.2339000 
1 1 1    3    3   59 o   17.690   0.1162   17.820   0.1777   17.560   0.1498 0.2605000 0.2325000 
1 1 1    3    3   60 o   17.310   0.1366   17.730   0.2296   16.890   0.1482 0.8339000 0.2733000 
1 1 1    3    3   61 f   24.700   0.1390   25.100   0.2141   24.300   0.1772 0.7970000 0.2779000 
1 1 1    3    3   62 o   14.670   0.1118   14.800   0.1475   14.550   0.1681 0.2444000 0.2236000 
1 1 1    3    3   63 o   16.870   0.1153   17.110   0.1532   16.640   0.1724 0.4710000 0.2306000 
1 1 1    3    3   64 o   41.080   0.2027   40.920   0.3050   41.240   0.2672 -0.3229000 0.4054000 
1 1 1    3    3   65 o   16.240   0.1361   16.160   0.2053   16.320   0.1786 -0.1651000 0.2721000 
1 1 1    3    3   66 o   26.400   0.1730   26.680   0.2670   26.120   0.2202 0.5569000 0.3461000 
1 1 1    3    3   67 o   31.560   0.1529   31.730   0.2175   31.390   0.2149 0.3391000 0.3058000 
1 1 1    3    3   68 o   17.460   0.1194   17.540   0.1799   17.380   0.1571 0.1695000 0.2388000 
1 1 1    3    3   69 o   17.320   0.1195   17.500   0.1797   17.140   0.1577 0.3683000 0.2391000 
1 1 1    3    3   70 o   8.7990   0.1347   8.8240   0.1750   8.7730   0.2047 0.5013000E-01 0.2693000 
1 1 1    3    3   71 o   14.790   0.1198   14.900   0.1563   14.680   0.1817 0.2210000 0.2397000 
1 1 1    3    3   72 o   6.1980   0.1992   6.4740   0.2390   5.9210   0.3189 0.5529000 0.3985000 
1 1 1    3    3   73 o   18.330   0.1329   18.250   0.1860   18.410   0.1898 -0.1603000 0.2657000 
1 1 1    3    3   74 o   6.7420   0.1680   6.7270   0.2227   6.7560   0.2516 -0.2949000E-01 0.3360000 
1 1 1    3    3   75 o   18.780   0.1369   18.760   0.1924   18.790   0.1949 -0.3069000E-01 0.2739000 
1 1 1    3    3   76 o   19.120   0.1298   18.920   0.1941   19.330   0.1724 -0.4121000 0.2596000 
1 1 1    3    3   77 o   17.200   0.1204   17.110   0.1706   17.290   0.1701 -0.1806000 0.2409000 
1 1 1    3    3   78 o   9.2280   0.1415   9.2990   0.1998   9.1580   0.2005 0.1403000 0.2831000 
1 1 1    3    3   79 f   15.880   0.1226   16.030   0.1746   15.720   0.1722 0.3045000 0.2452000 
1 1 1    3    3   80 o   12.340   0.1314   12.420   0.1889   12.270   0.1827 0.1559000 0.2628000 
1 1 1    3    3   81 o   9.8340   0.1530   9.8930   0.2039   9.7760   0.2280 0.1167000 0.3059000 
1 1 1    3    3   82 o   10.830   0.1508   10.700   0.2008   10.960   0.2252 -0.2605000 0.3017000 
1 1 1    3    3   83 o   13.600   0.1355   13.620   0.1935   13.590   0.1899 0.3123000E-01 0.2711000 
1 1 1    3    3   84 o   2.6280   0.4555   3.2860   0.5923   1.9700   0.6921 1.316000 0.9110000 
1 1 1    3    3   85 o   5.4820   0.2481   5.6030   0.3447   5.3620   0.3570 0.2414000 0.4962000 
1 1 1    3    3   86 o   7.0860   0.2568   6.7790   0.4358   7.3920   0.2718 -0.6127000 0.5137000 
1 1 1    3    3   87 o   11.570   0.1889   11.460   0.3136   11.670   0.2106 -0.2082000 0.3777000 
1 1 1    3    3   88 o   3.2580   0.4751   3.3790   0.7029   3.1380   0.6393 0.2413000 0.9502000 
1 1 1    3    3   89 o   11.090   0.1566   11.030   0.2262   11.150   0.2167 -0.1154000 0.3132000 
1 1 1    3    3   90 o   1.8610   0.5099   1.9440   0.7341   1.7770   0.7078 0.1673000 1.020000 
1 1 1    3    3   91 o   10.190   0.1879   10.010   0.2468   10.370   0.2834 -0.3579000 0.3758000 
1 1 1    3    3   92 o   12.820   0.1661   12.820   0.2149   12.820   0.2534 0.6294000E-02 0.3322000 
1 1 1    3    3   93 o   12.940   0.1604   13.120   0.2364   12.760   0.2170 0.3595000 0.3209000 
1 1 1    3    3   94 o   2.0850   0.5375   1.9800   0.7749   2.1890   0.7452 -0.2090000 1.075000 
1 1 1    3    3   95 o   13.700   0.1586   13.920   0.2377   13.480   0.2101 0.4380000 0.3173000 
1 1 1    3    3   96 o   12.050   0.1684   11.990   0.2212   12.100   0.2540 -0.1072000 0.3368000 
1 1 1    3    3   97 o   9.6400   0.1911   9.7420   0.2480   9.5380   0.2909 0.2039000 0.3823000 
1 1 1    3    3   98 o   8.3360   0.2250   8.6650   0.2796   8.0070   0.3525 0.6581000 0.4500000 
1 1 1    3    3   99 o   4.0970   0.4172   4.4220   0.4740   3.7730   0.6868 0.6489000 0.8345000 
1 1 1    3    3  100 o   3.5600   0.4234   3.1750   0.6600   3.9450   0.5306 -0.7697000 0.8469000 
1 1 1    3    3  101 o   4.4960   0.3665   4.5740   0.5620   4.4170   0.4706 0.1574000 0.7330000 
1 1 1    3    3  102 o   8.6050   0.2165   8.4860   0.3377   8.7250   0.2708 -0.2385000 0.4329000 
1 1 1    3    3  103 o   4.1620   0.3548   4.2600   0.4918   4.0650   0.5116 0.1947000 0.7097000 
1 1 1    3    3  104 o   6.5500   0.2415   6.7730   0.3372   6.3280   0.3459 0.4457000 0.4830000 
1 1 1    3    3  105 o   1.8910   0.5174   2.0020   0.7414   1.7800   0.7219 0.2222000 1.035000 
1 1 1    3    3  106 o   4.4360   0.3396   4.4610   0.4952   4.4110   0.4649 0.5005000E-01 0.6792000 
1 1 1    3    3  107 o   7.4910   0.2236   7.2470   0.3129   7.7360   0.3194 -0.4883000 0.4471000 
1 1 1    3    3  108 o   5.2910   0.2953   4.8840   0.4236   5.6990   0.4115 -0.8154000 0.5906000 
1 1 1    3    3  110 o   4.1100   0.3720   4.1470   0.5246   4.0740   0.5276 0.7324000E-01 0.7440000 
1 1 1    3    3  112 o   2.9990   0.5563   2.5400   0.9197   3.4590   0.6260 -0.9188000 1.113000 
1 1 1    3    3  113 o   6.0740   0.2804   5.8930   0.4340   6.2560   0.3550 -0.3625000 0.5607000 
1 1 1    3    3  114 o   6.1960   0.2603   6.2920   0.3510   6.1000   0.3845 0.1915000 0.5206000 
1 1 1    3    3  115 f   8.5940   0.2034   8.5500   0.2880   8.6380   0.2874 -0.8789000E-01 0.4069000 
1 1 1    3    3  116 o   3.1080   0.5248   3.3900   0.6241   2.8270   0.8440 0.5630000 1.050000 
1 1 1    3    5    0 o   19.900   0.2067   19.900   0.2067   19.900   0.2067 0.000000 0.000000 
1 1 1    3    5    1 f   22.210   0.1568   22.210   0.2218   22.210   0.2218 -0.1469000E-02 0.3136000 
1 1 1    3    5    2 o   48.500   0.3028   48.560   0.4290   48.430   0.4276 0.1277000 0.6057000 
1 1 1    3    5    3 o   15.860   0.1292   15.860   0.1826   15.850   0.1827 0.1264000E-01 0.2584000 
1 1 1    3    5    4 o   49.550   0.3090   49.400   0.4356   49.700   0.4382 -0.3039000 0.6179000 
1 1 1    3    5    5 o   32.930   0.1959   32.990   0.2495   32.860   0.3020 0.1342000 0.3918000 
1 1 1    3    5    6 o   44.530   0.2808   44.770   0.4005   44.300   0.3938 0.4647000 0.5616000 
1 1 1    3    5    7 o   37.860   0.2427   37.640   0.3431   38.090   0.3433 -0.4549000 0.4854000 
1 1 1    3    5    8 o   27.240   0.1843   27.150   0.2631   27.340   0.2583 -0.1845000 0.3687000 
1 1 1    3    5    9 o   39.770   0.2916   39.640   0.2928   39.900   0.5044 -0.2521000 0.5832000 
1 1 1    3    5   10 o   3.0580   0.2056   2.9220   0.2640   3.1930   0.3153 -0.2703000 0.4112000 
1 1 1    3    5   11 f   12.230   0.1281   12.040   0.1816   12.410   0.1807 -0.3714000 0.2562000 
1 1 1    3    5   12 o   32.140   0.2654   31.930   0.3000   32.350   0.4379 -0.4255000 0.5308000 
1 1 1    3    5   13 o   35.600   0.2869   35.830   0.3304   35.370   0.4692 0.4587000 0.5738000 
1 1 1    3    5   14 o   23.500   0.2127   23.080   0.2361   23.910   0.3539 -0.8326000 0.4254000 
1 1 1    3    5   15 o   52.930   0.3309   52.900   0.4680   52.950   0.4681 -0.4884000E-01 0.6619000 
1 1 1    3    5   16 o   42.030   0.2685   41.750   0.3778   42.320   0.3815 -0.5712000 0.5369000 
1 1 1    3    5   17 o   24.330   0.2081   24.240   0.3369   24.420   0.2446 -0.1718000 0.4163000 
1 1 1    3    5   18 o   48.880   0.3748   48.780   0.6102   48.970   0.4355 -0.1906000 0.7496000 
1 1 1    3    5   19 o   22.240   0.1968   22.310   0.3193   22.170   0.2302 0.1397000 0.3936000 
1 1 1    3    5   20 o   2.7400   0.3007   3.0030   0.4439   2.4760   0.4058 0.5274000 0.6014000 
1 1 1    3    5   21 o   26.330   0.2220   26.490   0.3611   26.180   0.2583 0.3196000 0.4440000 
1 1 1    3    5   22 o   19.410   0.1510   19.560   0.2147   19.260   0.2124 0.2955000 0.3021000 
1 1 1    3    5   23 o   17.740   0.1436   17.590   0.2026   17.890   0.2037 -0.2975000 0.2873000 
1 1 1    3    5   24 o   12.580   0.1284   12.530   0.1806   12.630   0.1826 -0.9440000E-01 0.2568000 
1 1 1    3    5   25 o   25.200   0.1622   25.280   0.2511   25.120   0.2053 0.1647000 0.3244000 
1 1 1    3    5   26 o   11.730   0.1190   11.780   0.1840   11.670   0.1508 0.1177000 0.2379000 
1 1 1    3    5   27 o   34.170   0.2051   33.970   0.3161   34.380   0.2615 -0.4088000 0.4102000 
1 1 1    3    5   28 o   4.6500   0.1603   4.7640   0.2428   4.5360   0.2094 0.2279000 0.3206000 
1 1 1    3    5   29 o   6.2570   0.1367   6.2230   0.2122   6.2920   0.1725 -0.6908000E-01 0.2735000 
1 1 1    3    5   30 f   30.120   0.1855   29.960   0.2863   30.270   0.2359 -0.3140000 0.3709000 
1 1 1    3    5   31 o   13.060   0.1161   12.980   0.1477   13.140   0.1791 -0.1601000 0.2322000 
1 1 1    3    5   32 o   10.310   0.1299   10.360   0.1837   10.260   0.1837 0.9346000E-01 0.2598000 
1 1 1    3    5   33 o   34.820   0.1870   34.360   0.2599   35.290   0.2690 -0.9281000 0.3741000 
1 1 1    3    5   34 o   11.510   0.1114   11.500   0.1302   11.520   0.1808 -0.1560000E-01 0.2228000 
1 1 1    3    5   35 o   11.540   0.1005   11.410   0.1283   11.680   0.1546 -0.2789000 0.2009000 
1 1 1    3    5   36 o   4.0730   0.1651   4.0970   0.1925   4.0490   0.2682 0.4755000E-01 0.3302000 
1 1 1    3    5   37 o   3.9810   0.1635   4.0900   0.1989   3.8710   0.2595 0.2196000 0.3270000 
1 1 1    3    5   38 o   1.3970   0.3460   1.1090   0.4479   1.6840   0.5276 -0.5749000 0.6920000 
1 1 1    3    5   39 o   18.460   0.1206   18.560   0.1717   18.360   0.1694 0.1994000 0.2412000 
1 1 1    3    5   40 o   13.510   0.1043   13.550   0.1355   13.460   0.1585 0.8558000E-01 0.2085000 
1 1 1    3    5   41 o   13.540   0.1119   13.680   0.1558   13.410   0.1606 0.2735000 0.2238000 
1 1 1    3    5   42 o   20.840   0.1493   20.830   0.1839   20.850   0.2352 -0.2611000E-01 0.2986000 
1 1 1    3    5   43 o   17.690   0.1151   17.800   0.1481   17.590   0.1763 0.2056000 0.2302000 
1 1 1    3    5   44 o   8.6610   0.1109   8.7510   0.1407   8.5720   0.1716 0.1786000 0.2219000 
1 1 1    3    5   45 o   5.2550   0.1299   5.2660   0.1777   5.2440   0.1895 0.2181000E-01 0.2598000 
1 1 1    3    5   46 o   12.880   0.1038   12.860   0.1537   12.900   0.1396 -0.3844000E-01 0.2076000 
1 1 1    3    5   47 o   29.630   0.1546   29.600   0.2319   29.670   0.2046 -0.7483000E-01 0.3092000 
1 1 1    3    5   48 o   21.150   0.1239   20.980   0.1627   21.330   0.1870 -0.3525000 0.2479000 
1 1 1    3    5   49 o   17.250   0.1135   17.320   0.1502   17.170   0.1703 0.1462000 0.2271000 
1 1 1    3    5   50 o   7.1020   0.1198   7.0800   0.1557   7.1240   0.1821 -0.4335000E-01 0.2396000 
1 1 1    3    5   51 o   22.560   0.1213   22.680   0.1711   22.430   0.1719 0.2583000 0.2425000 
1 1 1    3    5   52 f   16.360   0.1054   16.370   0.1472   16.350   0.1508 0.2339000E-01 0.2108000 
1 1 1    3    5   53 o   8.6110   0.1093   8.4530   0.1555   8.7690   0.1536 -0.3161000 0.2185000 
1 1 1    3    5   54 o   7.5880   0.1258   7.6300   0.1856   7.5460   0.1699 0.8411000E-01 0.2516000 
1 1 1    3    5   55 o   34.210   0.1757   34.170   0.2654   34.240   0.2304 -0.6977000E-01 0.3515000 
1 1 1    3    5   56 o   20.760   0.1179   20.800   0.1659   20.720   0.1674 0.8202000E-01 0.2357000 
1 1 1    3    5   57 o   13.110   0.1045   13.080   0.1463   13.130   0.1493 -0.5013000E-01 0.2090000 
1 1 1    3    5   58 o   8.5900   0.1137   8.3560   0.1607   8.8240   0.1610 -0.4673000 0.2275000 
1 1 1    3    5   59 o   10.610   0.1296   10.710   0.1818   10.510   0.1847 0.1921000 0.2592000 
1 1 1    3    5   60 o   25.480   0.1569   25.450   0.2221   25.510   0.2215 -0.6064000E-01 0.3137000 
1 1 1    3    5   61 o   8.1730   0.1450   8.1420   0.2318   8.2030   0.1743 -0.6052000E-01 0.2900000 
1 1 1    3    5   62 o   19.910   0.1251   19.840   0.1865   19.990   0.1667 -0.1451000 0.2502000 
1 1 1    3    5   63 o   27.220   0.1393   27.180   0.1962   27.270   0.1977 -0.9376000E-01 0.2785000 
1 1 1    3    5   64 o   2.4190   0.3624   2.5640   0.4392   2.2740   0.5766 0.2895000 0.7248000 
1 1 1    3    5   65 o   13.650   0.1266   13.730   0.1752   13.570   0.1828 0.1650000 0.2532000 
1 1 1    3    5   66 f   20.350   0.1289   20.390   0.1923   20.310   0.1717 0.8662000E-01 0.2578000 
1 1 1    3    5   67 o   5.4830   0.1720   5.5560   0.2340   5.4110   0.2521 0.1450000 0.3440000 
1 1 1    3    5   68 o   10.970   0.1168   10.900   0.1633   11.050   0.1671 -0.1474000 0.2336000 
1 1 1    3    5   69 o   32.180   0.1719   32.060   0.2230   32.300   0.2616 -0.2447000 0.3438000 
1 1 1    3    5   70 o   18.750   0.1513   18.860   0.1700   18.640   0.2504 0.2148000 0.3026000 
1 1 1    3    5   71 o   8.4630   0.1716   8.2440   0.1943   8.6820   0.2830 -0.4378000 0.3432000 
1 1 1    3    5   72 o   15.730   0.1175   15.820   0.1653   15.640   0.1671 0.1771000 0.2350000 
1 1 1    3    5   73 o   23.910   0.1340   23.980   0.1891   23.850   0.1899 0.1299000 0.2680000 
1 1 1    3    5   74 o   12.240   0.1309   12.230   0.1939   12.250   0.1759 -0.1794000E-01 0.2618000 
1 1 1    3    5   75 o   13.590   0.1314   13.760   0.1935   13.430   0.1778 0.3301000 0.2628000 
1 1 1    3    5   76 f   6.4700   0.1928   6.8710   0.2699   6.0690   0.2754 0.8024000 0.3857000 
1 1 1    3    5   77 o   13.930   0.1372   13.810   0.1831   14.060   0.2043 -0.2467000 0.2743000 
1 1 1    3    5   78 o   29.510   0.1862   29.560   0.2171   29.450   0.3026 0.1146000 0.3724000 
1 1 1    3    5   79 o   10.020   0.1794   10.300   0.2037   9.7370   0.2954 0.5611000 0.3588000 
1 1 1    3    5   80 o   13.320   0.1360   13.430   0.1893   13.200   0.1952 0.2277000 0.2719000 
1 1 1    3    5   81 o   20.820   0.1355   20.830   0.1909   20.810   0.1922 0.2276000E-01 0.2709000 
1 1 1    3    5   82 o   9.8240   0.1890   9.7330   0.2662   9.9160   0.2683 -0.1835000 0.3780000 
1 1 1    3    5   83 o   8.6220   0.1917   8.4870   0.2910   8.7580   0.2495 -0.2712000 0.3833000 
1 1 1    3    5   84 o   14.730   0.1385   14.590   0.1959   14.880   0.1958 -0.2874000 0.2769000 
1 1 1    3    5   85 o   11.380   0.1594   11.620   0.2224   11.140   0.2286 0.4836000 0.3189000 
1 1 1    3    5   86 o   4.9690   0.3329   4.6930   0.5331   5.2450   0.3988 -0.5520000 0.6658000 
1 1 1    3    5   87 o   13.870   0.1610   13.720   0.2476   14.020   0.2059 -0.3076000 0.3221000 
1 1 1    3    5   88 o   17.180   0.1549   17.090   0.2362   17.270   0.2005 -0.1861000 0.3098000 
1 1 1    3    5   89 o   23.510   0.1465   23.410   0.2059   23.620   0.2086 -0.2044000 0.2931000 
1 1 1    3    5   90 o   14.920   0.1484   14.830   0.2069   15.020   0.2128 -0.1816000 0.2968000 
1 1 1    3    5   91 o   10.290   0.2005   10.710   0.2607   9.8710   0.3047 0.8388000 0.4010000 
1 1 1    3    5   92 o   7.5960   0.2438   7.4540   0.3371   7.7380   0.3521 -0.2838000 0.4875000 
1 1 1    3    5   93 o   10.140   0.1771   10.140   0.2477   10.140   0.2533 -0.5454000E-02 0.3543000 
1 1 1    3    5   94 f   2.2840   0.5243   1.7690   0.7281   2.7990   0.7546 -1.031000 1.049000 
1 1 1    3    5   95 o   8.6980   0.2020   8.8790   0.2710   8.5170   0.2996 0.3620000 0.4040000 
1 1 1    3    5   96 f   7.3690   0.2896   7.3710   0.3133   7.3670   0.4870 0.4353000E-02 0.5791000 
1 1 1    3    5   97 o   2.1530   0.5884   1.7780   0.7367   2.5280   0.9177 -0.7501000 1.177000 
1 1 1    3    5   98 o   9.0570   0.1943   9.1950   0.2698   8.9200   0.2797 0.2753000 0.3886000 
1 1 1    3    5   99 o   2.3790   0.5414   2.1420   0.7674   2.6160   0.7638 -0.4744000 1.083000 
1 1 1    3    5  100 o   7.2930   0.2513   6.8590   0.3984   7.7270   0.3066 -0.8682000 0.5027000 
1 1 1    3    5  101 o   7.1810   0.2484   7.0820   0.3846   7.2800   0.3144 -0.1979000 0.4968000 
1 1 1    3    5  102 o   6.8380   0.2382   7.1940   0.3201   6.4810   0.3527 0.7127000 0.4763000 
1 1 1    3    5  103 o   4.3550   0.3555   4.6230   0.4618   4.0860   0.5407 0.5377000 0.7110000 
1 1 1    3    5  104 f   7.0070   0.2533   6.9880   0.3359   7.0260   0.3792 -0.3761000E-01 0.5065000 
1 1 1    3    5  105 o   7.0870   0.2473   6.9750   0.3365   7.1990   0.3626 -0.2239000 0.4947000 
1 1 1    3    5  106 o   6.5220   0.2559   7.0900   0.3296   5.9530   0.3915 1.137000 0.5118000 
1 1 1    3    5  107 o   5.4960   0.3067   4.8610   0.4806   6.1310   0.3813 -1.270000 0.6135000 
1 1 1    3    5  108 o   2.7460   0.5709   2.6550   0.8623   2.8370   0.7485 -0.1817000 1.142000 
1 1 1    3    5  109 o   5.7630   0.3069   6.3110   0.4366   5.2150   0.4316 1.096000 0.6139000 
1 1 1    3    5  110 o   4.5400   0.3590   5.0360   0.4550   4.0440   0.5555 0.9927000 0.7181000 
1 1 1    3    5  111 o   8.0650   0.2124   8.1580   0.2960   7.9730   0.3046 0.1846000 0.4247000 
1 1 1    3    5  113 o   1.9050   0.5233   1.5240   0.6973   2.2860   0.7805 -0.7619000 1.047000 
1 1 1    3    5  114 o   1.8830   0.5323   1.7810   0.7594   1.9850   0.7460 -0.2040000 1.065000 
1 1 1    3    5  115 o   2.6910   0.6562   3.2100   1.0690   2.1730   0.7616 1.037000 1.312000 
1 1 1    3    7    0 o   80.720   0.9931   80.720   0.9931   80.720   0.9931 0.000000 0.000000 
1 1 1    3    7    1 o   48.740   0.4380   48.790   0.6203   48.690   0.6186 0.1026000 0.8761000 
1 1 1    3    7    2 o   16.100   0.1813   15.870   0.2084   16.330   0.2968 -0.4628000 0.3627000 
1 1 1    3    7    3 o   12.170   0.1730   12.100   0.1972   12.240   0.2843 -0.1333000 0.3460000 
1 1 1    3    7    4 o   8.4150   0.1430   8.4160   0.1835   8.4140   0.2194 0.1529000E-02 0.2861000 
1 1 1    3    7    5 o   73.480   0.4146   73.220   0.5233   73.740   0.6432 -0.5171000 0.8291000 
1 1 1    3    7    6 o   25.770   0.1700   25.690   0.2169   25.860   0.2618 -0.1673000 0.3400000 
1 1 1    3    7    7 o   8.1990   0.1301   8.2700   0.1881   8.1290   0.1797 0.1415000 0.2602000 
1 1 1    3    7    8 o   40.710   0.2168   40.830   0.3075   40.590   0.3058 0.2454000 0.4337000 
1 1 1    3    7    9 o   9.5340   0.1887   9.1080   0.1784   9.9610   0.3326 -0.8530000 0.3774000 
1 1 1    3    7   10 o   10.860   0.1348   10.800   0.1716   10.910   0.2078 -0.1048000 0.2695000 
1 1 1    3    7   11 o   53.200   0.3074   53.130   0.3881   53.260   0.4768 -0.1294000 0.6148000 
1 1 1    3    7   12 o   7.8340   0.1621   7.6150   0.2377   8.0530   0.2205 -0.4381000 0.3242000 
1 1 1    3    7   13 o   28.950   0.2045   28.910   0.2887   28.990   0.2896 -0.8012000E-01 0.4089000 
1 1 1    3    7   14 o   39.990   0.2625   40.220   0.3731   39.760   0.3692 0.4555000 0.5249000 
1 1 1    3    7   15 o   24.070   0.1815   24.020   0.2574   24.120   0.2560 -0.9168000E-01 0.3630000 
1 1 1    3    7   16 o   56.200   0.3540   56.150   0.5004   56.250   0.5009 -0.1009000 0.7080000 
1 1 1    3    7   17 o   40.680   0.2661   40.770   0.3772   40.600   0.3755 0.1690000 0.5323000 
1 1 1    3    7   18 o   7.4500   0.1717   7.6120   0.2493   7.2890   0.2361 0.3236000 0.3433000 
1 1 1    3    7   19 o   18.390   0.1586   18.340   0.2255   18.430   0.2231 -0.8923000E-01 0.3172000 
1 1 1    3    7   20 o   35.010   0.2356   35.250   0.3354   34.770   0.3310 0.4815000 0.4712000 
1 1 1    3    7   21 o   26.640   0.1933   26.920   0.2764   26.360   0.2703 0.5604000 0.3866000 
1 1 1    3    7   22 o   4.6310   0.2183   4.6240   0.3191   4.6380   0.2979 -0.1455000E-01 0.4365000 
1 1 1    3    7   23 o   12.110   0.1486   12.040   0.2104   12.180   0.2098 -0.1346000 0.2971000 
1 1 1    3    7   24 o   28.320   0.2019   28.190   0.2849   28.450   0.2860 -0.2575000 0.4037000 
1 1 1    3    7   25 o   7.8260   0.1680   7.9740   0.2414   7.6770   0.2338 0.2964000 0.3361000 
1 1 1    3    7   26 o   5.0380   0.2164   5.2740   0.3074   4.8020   0.3045 0.4721000 0.4327000 
1 1 1    3    7   27 o   20.110   0.1662   19.990   0.2353   20.240   0.2347 -0.2536000 0.3323000 
1 1 1    3    7   28 o   29.880   0.2101   29.760   0.2960   30.000   0.2982 -0.2423000 0.4202000 
1 1 1    3    7   29 o   9.4130   0.1581   9.2310   0.2310   9.5950   0.2160 -0.3643000 0.3163000 
1 1 1    3    7   30 o   14.280   0.1510   14.210   0.2150   14.350   0.2120 -0.1379000 0.3019000 
1 1 1    3    7   31 o   10.920   0.1538   11.060   0.2191   10.780   0.2159 0.2820000 0.3076000 
1 1 1    3    7   32 o   7.0350   0.2207   7.0060   0.3612   7.0650   0.2536 -0.5946000E-01 0.4414000 
1 1 1    3    7   33 o   13.440   0.1863   13.000   0.3044   13.870   0.2149 -0.8700000 0.3726000 
1 1 1    3    7   34 o   11.540   0.1790   11.570   0.3120   11.520   0.1756 0.5418000E-01 0.3580000 
1 1 1    3    7   35 o   24.370   0.1855   24.510   0.2626   24.240   0.2620 0.2698000 0.3709000 
1 1 1    3    7   36 o   20.220   0.1701   20.400   0.2405   20.040   0.2407 0.3643000 0.3402000 
1 1 1    3    7   37 o   13.740   0.2131   13.680   0.2214   13.800   0.3642 -0.1215000 0.4262000 
1 1 1    3    7   38 o   17.900   0.1522   17.690   0.1807   18.100   0.2451 -0.4083000 0.3045000 
1 1 1    3    7   39 o   12.350   0.1473   12.410   0.1725   12.280   0.2389 0.1359000 0.2947000 
1 1 1    3    7   40 o   12.750   0.1253   12.890   0.1746   12.600   0.1797 0.2934000 0.2505000 
1 1 1    3    7   41 o   22.210   0.1581   22.290   0.2020   22.130   0.2433 0.1545000 0.3162000 
1 1 1    3    7   42 o   10.600   0.1362   10.710   0.1750   10.490   0.2087 0.2263000 0.2724000 
1 1 1    3    7   43 o   25.720   0.1723   25.620   0.2178   25.820   0.2672 -0.2088000 0.3447000 
1 1 1    3    7   44 o   4.0860   0.2284   4.0210   0.3353   4.1500   0.3102 -0.1292000 0.4568000 
1 1 1    3    7   45 o   15.020   0.1411   15.050   0.2129   14.990   0.1851 0.5297000E-01 0.2821000 
1 1 1    3    7   46 o   12.360   0.1281   12.150   0.1797   12.570   0.1827 -0.4214000 0.2562000 
1 1 1    3    7   47 o   10.810   0.1483   10.410   0.2105   11.200   0.2090 -0.7896000 0.2966000 
1 1 1    3    7   48 o   14.580   0.1431   14.400   0.2173   14.770   0.1863 -0.3632000 0.2862000 
1 1 1    3    7   49 o   27.050   0.2343   26.940   0.4061   27.170   0.2337 -0.2305000 0.4685000 
1 1 1    3    7   50 o   14.330   0.1224   14.290   0.1577   14.380   0.1871 -0.9280000E-01 0.2447000 
1 1 1    3    7   51 o   3.6260   0.2421   3.3550   0.3360   3.8970   0.3487 -0.5415000 0.4842000 
1 1 1    3    7   52 o   21.320   0.1361   21.240   0.1769   21.400   0.2070 -0.1577000 0.2723000 
1 1 1    3    7   53 o   28.400   0.1587   28.700   0.2091   28.110   0.2388 0.5807000 0.3174000 
1 1 1    3    7   54 o   14.110   0.1234   14.130   0.1609   14.090   0.1871 0.3908000E-01 0.2468000 
1 1 1    3    7   55 o   24.970   0.1675   25.350   0.1940   24.590   0.2731 0.7588000 0.3350000 
1 1 1    3    7   56 o   24.130   0.1760   24.090   0.2250   24.170   0.2706 -0.7230000E-01 0.3519000 
1 1 1    3    7   57 o   21.170   0.1396   21.200   0.2140   21.140   0.1794 0.6388000E-01 0.2792000 
1 1 1    3    7   58 o   10.870   0.1523   10.640   0.2533   11.100   0.1692 -0.4585000 0.3046000 
1 1 1    3    7   59 o   5.8520   0.1693   6.0510   0.2384   5.6530   0.2405 0.3980000 0.3386000 
1 1 1    3    7   60 o   7.0960   0.1488   7.4520   0.2013   6.7390   0.2192 0.7128000 0.2976000 
1 1 1    3    7   61 o   6.9310   0.1636   6.8220   0.2257   7.0400   0.2368 -0.2180000 0.3271000 
1 1 1    3    7   62 o   29.330   0.1744   28.940   0.2419   29.730   0.2514 -0.7869000 0.3489000 
1 1 1    3    7   63 o   2.7070   0.3989   2.7730   0.5326   2.6410   0.5940 0.1322000 0.7978000 
1 1 1    3    7   64 o   8.3290   0.1425   8.2330   0.1975   8.4240   0.2055 -0.1909000 0.2850000 
1 1 1    3    7   65 f   11.450   0.1256   11.440   0.1748   11.470   0.1805 -0.2678000E-01 0.2513000 
1 1 1    3    7   66 o   20.790   0.1400   20.590   0.1794   20.990   0.2151 -0.3933000 0.2801000 
1 1 1    3    7   67 o   14.300   0.1621   14.320   0.1702   14.280   0.2758 0.3594000E-01 0.3241000 
1 1 1    3    7   68 o   2.8050   0.3995   2.5370   0.5343   3.0740   0.5942 -0.5363000 0.7991000 
1 1 1    3    7   69 o   10.150   0.1353   10.150   0.1872   10.150   0.1953 0.5325000E-02 0.2706000 
1 1 1    3    7   70 o   16.930   0.1243   16.980   0.1732   16.880   0.1783 0.1045000 0.2486000 
1 1 1    3    7   71 o   16.170   0.1256   16.140   0.1765   16.210   0.1787 -0.6738000E-01 0.2512000 
1 1 1    3    7   72 o   9.1770   0.1582   9.2460   0.2244   9.1090   0.2231 0.1363000 0.3164000 
1 1 1    3    7   73 o   9.4350   0.1591   9.4950   0.2204   9.3760   0.2296 0.1196000 0.3183000 
1 1 1    3    7   74 o   12.030   0.1428   11.910   0.1954   12.150   0.2083 -0.2384000 0.2856000 
1 1 1    3    7   75 o   15.450   0.1321   15.450   0.1826   15.450   0.1910 0.2613000E-03 0.2642000 
1 1 1    3    7   76 o   15.760   0.1333   15.840   0.1870   15.670   0.1900 0.1776000 0.2666000 
1 1 1    3    7   77 o   6.8920   0.2178   6.7620   0.3276   7.0220   0.2870 -0.2596000 0.4355000 
1 1 1    3    7   78 o   7.0530   0.2217   7.0050   0.3237   7.1000   0.3031 -0.9464000E-01 0.4434000 
1 1 1    3    7   79 o   12.310   0.1705   12.190   0.2702   12.440   0.2079 -0.2495000 0.3409000 
1 1 1    3    7   80 o   14.090   0.1502   13.900   0.2002   14.270   0.2239 -0.3710000 0.3004000 
1 1 1    3    7   81 o   11.020   0.1735   10.970   0.2210   11.060   0.2675 -0.8189000E-01 0.3470000 
1 1 1    3    7   82 o   10.370   0.1845   10.540   0.2273   10.200   0.2907 0.3437000 0.3690000 
1 1 1    3    7   83 o   4.6170   0.3139   4.8290   0.4135   4.4040   0.4724 0.4256000 0.6278000 
1 1 1    3    7   84 o   10.800   0.1672   10.830   0.2327   10.760   0.2401 0.7145000E-01 0.3344000 
1 1 1    3    7   85 o   13.500   0.1730   13.800   0.2646   13.190   0.2229 0.6100000 0.3459000 
1 1 1    3    7   86 f   17.660   0.1614   17.570   0.2472   17.760   0.2074 -0.1891000 0.3227000 
1 1 1    3    7   87 o   12.250   0.1619   12.080   0.2275   12.420   0.2305 -0.3309000 0.3239000 
1 1 1    3    7   88 o   5.7070   0.3172   5.6000   0.4306   5.8140   0.4659 -0.2140000 0.6344000 
1 1 1    3    7   89 o   8.5360   0.2101   8.5270   0.3004   8.5460   0.2940 -0.1893000E-01 0.4203000 
1 1 1    3    7   90 o   2.0730   0.5172   2.5990   0.7532   1.5470   0.7089 1.053000 1.034000 
1 1 1    3    7   91 o   19.290   0.1610   19.480   0.2075   19.110   0.2462 0.3668000 0.3220000 
1 1 1    3    7   92 o   6.3600   0.2848   6.5000   0.3494   6.2200   0.4499 0.2794000 0.5697000 
1 1 1    3    7   93 o   8.2700   0.2325   8.1750   0.2864   8.3650   0.3662 -0.1897000 0.4649000 
1 1 1    3    7   94 o   9.8550   0.2464   10.050   0.2504   9.6590   0.4245 0.3917000 0.4929000 
1 1 1    3    7   95 o   10.540   0.1977   10.560   0.2483   10.530   0.3077 0.2610000E-01 0.3953000 
1 1 1    3    7   96 o   5.5830   0.3272   5.1900   0.4279   5.9760   0.4951 -0.7862000 0.6544000 
1 1 1    3    7   97 o   2.7520   0.5019   3.4340   0.6422   2.0690   0.7714 1.365000 1.004000 
1 1 1    3    7   98 o   12.010   0.1675   11.710   0.2373   12.310   0.2365 -0.6030000 0.3350000 
1 1 1    3    7   99 o   3.3780   0.4973   2.8370   0.8056   3.9190   0.5834 -1.082000 0.9947000 
1 1 1    3    7  100 o   14.250   0.1753   14.240   0.2521   14.250   0.2438 -0.6975000E-02 0.3507000 
1 1 1    3    7  101 o   4.9530   0.3289   4.9850   0.4522   4.9200   0.4778 0.6522000E-01 0.6578000 
1 1 1    3    7  102 o   2.3400   0.5238   2.7870   0.7208   1.8940   0.7603 0.8930000 1.048000 
1 1 1    3    7  103 o   5.1880   0.2984   5.1550   0.4159   5.2220   0.4279 -0.6715000E-01 0.5967000 
1 1 1    3    7  104 o   5.6270   0.3012   5.3490   0.4718   5.9060   0.3746 -0.5574000 0.6024000 
1 1 1    3    7  105 o   6.4670   0.2822   6.0830   0.4493   6.8520   0.3416 -0.7685000 0.5644000 
1 1 1    3    7  106 o   6.9600   0.2616   6.8730   0.4101   7.0470   0.3248 -0.1743000 0.5231000 
1 1 1    3    7  107 o   8.4560   0.2031   8.7820   0.2819   8.1300   0.2925 0.6516000 0.4063000 
1 1 1    3    7  108 o   3.8210   0.4013   3.8720   0.5692   3.7690   0.5657 0.1031000 0.8025000 
1 1 1    3    7  109 o   3.6530   0.4279   3.1610   0.6832   4.1450   0.5154 -0.9838000 0.8559000 
1 1 1    3    7  110 f   5.4350   0.2903   5.6130   0.3846   5.2560   0.4349 0.3567000 0.5806000 
1 1 1    3    7  111 o   1.7300   0.5157   1.6000   0.7176   1.8610   0.7408 -0.2606000 1.031000 
1 1 1    3    7  112 o   1.8020   0.5284   2.0730   0.8103   1.5300   0.6785 0.5430000 1.057000 
1 1 1    3    7  113 o   2.9910   0.5979   3.4120   0.8554   2.5690   0.8356 0.8434000 1.196000 
1 1 1    3    7  114 o   6.1370   0.3074   6.2650   0.4059   6.0080   0.4617 0.2575000 0.6147000 
1 1 1    3    9    0 o   11.600   0.2374   11.600   0.2374   11.600   0.2374 0.000000 0.000000 
1 1 1    3    9    1 o   40.850   0.2706   40.890   0.3833   40.820   0.3822 0.7207000E-01 0.5413000 
1 1 1    3    9    2 o   26.430   0.2797   26.340   0.3958   26.530   0.3953 -0.1929000 0.5594000 
1 1 1    3    9    3 o   47.980   0.2834   47.980   0.3597   47.970   0.4381 0.1385000E-02 0.5668000 
1 1 1    3    9    4 f   15.570   0.1969   15.500   0.2365   15.640   0.3148 -0.1438000 0.3938000 
1 1 1    3    9    5 o   9.0870   0.1609   9.0570   0.2091   9.1170   0.2447 -0.5954000E-01 0.3218000 
1 1 1    3    9    6 o   39.610   0.2412   39.700   0.3071   39.520   0.3721 0.1773000 0.4824000 
1 1 1    3    9    7 o   34.440   0.2166   34.450   0.2757   34.430   0.3342 0.1942000E-01 0.4333000 
1 1 1    3    9    8 o   34.140   0.1941   34.420   0.2760   33.870   0.2731 0.5483000 0.3883000 
1 1 1    3    9    9 o   22.790   0.1704   23.040   0.2157   22.550   0.2639 0.4914000 0.3409000 
1 1 1    3    9   10 o   21.570   0.1680   21.720   0.2117   21.430   0.2611 0.2824000 0.3361000 
1 1 1    3    9   11 o   35.470   0.2239   35.710   0.2841   35.240   0.3460 0.4665000 0.4477000 
1 1 1    3    9   12 o   19.080   0.1601   19.300   0.2032   18.870   0.2476 0.4257000 0.3202000 
1 1 1    3    9   13 o   14.250   0.1548   14.330   0.1968   14.170   0.2391 0.1640000 0.3097000 
1 1 1    3    9   14 f   26.890   0.2056   26.980   0.2926   26.810   0.2890 0.1700000 0.4113000 
1 1 1    3    9   15 o   26.340   0.2037   26.600   0.2905   26.080   0.2857 0.5208000 0.4075000 
1 1 1    3    9   16 o   35.470   0.2466   35.700   0.3509   35.240   0.3464 0.4636000 0.4931000 
1 1 1    3    9   17 o   44.660   0.2951   44.950   0.4201   44.360   0.4146 0.5907000 0.5902000 
1 1 1    3    9   18 o   9.7240   0.1866   9.7020   0.2669   9.7450   0.2609 -0.4349000E-01 0.3732000 
1 1 1    3    9   19 o   32.460   0.2317   32.520   0.3290   32.400   0.3264 0.1270000 0.4634000 
1 1 1    3    9   20 o   29.770   0.2186   29.710   0.3097   29.830   0.3087 -0.1212000 0.4373000 
1 1 1    3    9   21 o   23.530   0.1921   23.530   0.2726   23.530   0.2706 0.2289000E-03 0.3841000 
1 1 1    3    9   22 o   24.880   0.1976   25.120   0.2820   24.640   0.2769 0.4861000 0.3952000 
1 1 1    3    9   23 o   12.940   0.1714   12.810   0.2439   13.070   0.2409 -0.2610000 0.3429000 
1 1 1    3    9   24 o   6.8170   0.3592   6.6590   0.5212   6.9750   0.4943 -0.3152000 0.7183000 
1 1 1    3    9   25 o   28.480   0.2641   28.770   0.4354   28.180   0.2989 0.5936000 0.5281000 
1 1 1    3    9   26 o   5.9770   0.2981   5.8270   0.5061   6.1270   0.3150 -0.3005000 0.5962000 
1 1 1    3    9   27 f   17.720   0.1767   17.820   0.2518   17.620   0.2479 0.1949000 0.3533000 
1 1 1    3    9   28 o   3.5610   0.3545   3.7650   0.4874   3.3570   0.5149 0.4089000 0.7090000 
1 1 1    3    9   29 o   14.320   0.1970   14.340   0.2455   14.300   0.3081 0.4528000E-01 0.3940000 
1 1 1    3    9   30 o   3.0750   0.6048   3.0750   0.6048  ?   ?       ?      ? 
1 1 1    3    9   31 f   17.680   0.2503   17.680   0.2503  ?   ?       ?      ? 
1 1 1    3    9   32 o   21.100   0.2639   21.100   0.2639  ?   ?       ?      ? 
1 1 1    3    9   33 o   8.8650   0.1990   8.6670   0.2913   9.0640   0.2712 -0.3964000 0.3980000 
1 1 1    3    9   34 o   19.450   0.1839   19.440   0.2645   19.460   0.2555 -0.1774000E-01 0.3678000 
1 1 1    3    9   35 o   5.4630   0.2615   5.3110   0.3931   5.6160   0.3452 -0.3052000 0.5231000 
1 1 1    3    9   36 o   14.840   0.1770   15.020   0.2575   14.650   0.2429 0.3711000 0.3540000 
1 1 1    3    9   37 o   18.510   0.2200   18.570   0.3608   18.460   0.2520 0.1016000 0.4401000 
1 1 1    3    9   38 o   24.800   0.2454   24.810   0.4008   24.800   0.2834 0.4797000E-02 0.4909000 
1 1 1    3    9   39 o   6.5440   0.2925   6.3600   0.4902   6.7270   0.3192 -0.3673000 0.5849000 
1 1 1    3    9   40 o   9.2550   0.2077   9.2610   0.3093   9.2500   0.2772 0.1155000E-01 0.4153000 
1 1 1    3    9   41 o   32.690   0.2364   32.680   0.3340   32.690   0.3347 -0.1636000E-01 0.4728000 
1 1 1    3    9   42 o   4.1430   0.3477   4.4950   0.4685   3.7910   0.5140 0.7037000 0.6955000 
1 1 1    3    9   43 o   10.080   0.1748   10.020   0.2775   10.150   0.2126 -0.1250000 0.3496000 
1 1 1    3    9   44 o   14.600   0.1631   14.620   0.2557   14.590   0.2024 0.2446000E-01 0.3261000 
1 1 1    3    9   45 o   18.890   0.1790   18.900   0.2621   18.880   0.2439 0.1597000E-01 0.3580000 
1 1 1    3    9   46 o   16.370   0.1750   16.360   0.2592   16.380   0.2353 -0.1521000E-01 0.3501000 
1 1 1    3    9   47 o   25.440   0.1838   25.250   0.2814   25.630   0.2366 -0.3757000 0.3676000 
1 1 1    3    9   48 f   14.640   0.1580   14.580   0.2415   14.700   0.2038 -0.1173000 0.3160000 
1 1 1    3    9   49 o   5.2900   0.2229   5.7380   0.2903   4.8420   0.3382 0.8961000 0.4458000 
1 1 1    3    9   50 o   15.780   0.1457   15.910   0.2051   15.640   0.2070 0.2626000 0.2914000 
1 1 1    3    9   51 o   9.4980   0.1892   9.4640   0.3026   9.5320   0.2273 -0.6730000E-01 0.3784000 
1 1 1    3    9   52 o   14.130   0.1859   13.780   0.2658   14.470   0.2598 -0.6872000 0.3717000 
1 1 1    3    9   53 o   16.080   0.1848   15.910   0.2615   16.260   0.2611 -0.3470000 0.3696000 
1 1 1    3    9   54 o   29.910   0.1819   29.780   0.2548   30.040   0.2598 -0.2543000 0.3639000 
1 1 1    3    9   55 o   20.800   0.1543   20.890   0.2151   20.710   0.2212 0.1774000 0.3085000 
1 1 1    3    9   56 o   6.8620   0.2051   6.9520   0.2988   6.7720   0.2810 0.1800000 0.4102000 
1 1 1    3    9   57 o   27.430   0.1908   27.360   0.2908   27.490   0.2471 -0.1313000 0.3816000 
1 1 1    3    9   58 o   15.750   0.1586   15.830   0.2391   15.670   0.2086 0.1556000 0.3173000 
1 1 1    3    9   59 o   14.260   0.1491   14.370   0.2080   14.150   0.2137 0.2176000 0.2982000 
1 1 1    3    9   60 o   11.790   0.1550   11.610   0.2143   11.970   0.2239 -0.3640000 0.3099000 
1 1 1    3    9   61 o   24.090   0.1868   23.940   0.2281   24.240   0.2960 -0.3011000 0.3737000 
1 1 1    3    9   62 o   15.930   0.1756   16.130   0.2098   15.720   0.2817 0.4051000 0.3512000 
1 1 1    3    9   63 o   20.090   0.2511   20.120   0.2163   20.070   0.4532 0.4694000E-01 0.5022000 
1 1 1    3    9   64 o   10.130   0.1904   9.9960   0.2275   10.270   0.3054 -0.2762000 0.3809000 
1 1 1    3    9   65 o   27.610   0.2009   27.640   0.2461   27.580   0.3175 0.6496000E-01 0.4017000 
1 1 1    3    9   66 f   4.9540   0.2974   5.2770   0.3649   4.6310   0.4698 0.6459000 0.5949000 
1 1 1    3    9   67 o   36.130   0.2281   36.280   0.2915   35.990   0.3510 0.2892000 0.4563000 
1 1 1    3    9   68 o   16.110   0.1643   16.250   0.2111   15.970   0.2519 0.2801000 0.3286000 
1 1 1    3    9   69 o   4.3060   0.3223   4.5670   0.4315   4.0440   0.4788 0.5232000 0.6445000 
1 1 1    3    9   70 o   8.2790   0.1963   8.0080   0.2671   8.5500   0.2877 -0.5423000 0.3926000 
1 1 1    3    9   71 o   8.4940   0.2051   8.1130   0.2911   8.8750   0.2891 -0.7617000 0.4102000 
1 1 1    3    9   72 o   20.130   0.1646   20.320   0.2307   19.950   0.2347 0.3723000 0.3291000 
1 1 1    3    9   73 o   25.100   0.1759   25.020   0.2482   25.170   0.2491 -0.1511000 0.3517000 
1 1 1    3    9   74 o   16.760   0.1562   16.700   0.2027   16.810   0.2377 -0.1042000 0.3124000 
1 1 1    3    9   75 o   21.130   0.1695   21.230   0.2062   21.040   0.2692 0.1890000 0.3391000 
1 1 1    3    9   76 o   9.0490   0.2013   9.2710   0.2583   8.8270   0.3088 0.4435000 0.4026000 
1 1 1    3    9   77 o   12.640   0.1736   12.620   0.2228   12.650   0.2661 -0.2632000E-01 0.3471000 
1 1 1    3    9   78 o   10.130   0.1925   9.9980   0.2473   10.270   0.2952 -0.2708000 0.3851000 
1 1 1    3    9   79 o   7.7490   0.2090   7.6760   0.2972   7.8220   0.2939 -0.1460000 0.4180000 
1 1 1    3    9   80 o   2.6620   0.5101   3.2770   0.6677   2.0460   0.7714 1.231000 1.020000 
1 1 1    3    9   81 o   8.8950   0.1970   9.0560   0.2694   8.7330   0.2874 0.3224000 0.3939000 
1 1 1    3    9   82 o   15.470   0.1638   15.490   0.2413   15.450   0.2216 0.4520000E-01 0.3276000 
1 1 1    3    9   83 o   4.8310   0.3912   4.9270   0.5975   4.7340   0.5051 0.1933000 0.7824000 
1 1 1    3    9   84 o   4.7630   0.4667   4.3460   0.7623   5.1800   0.5386 -0.8334000 0.9334000 
1 1 1    3    9   85 o   6.4990   0.2830   6.3100   0.3755   6.6890   0.4235 -0.3791000 0.5659000 
1 1 1    3    9   86 o   2.1310   0.5441   2.2740   0.7674   1.9880   0.7716 0.2861000 1.088000 
1 1 1    3    9   87 o   9.4920   0.1953   9.5320   0.2627   9.4530   0.2892 0.7842000E-01 0.3907000 
1 1 1    3    9   88 o   3.5850   0.5589   3.8850   0.5907   3.2850   0.9490 0.5993000 1.118000 
1 1 1    3    9   89 f   6.0880   0.3503   6.7090   0.3411   5.4680   0.6120 1.241000 0.7006000 
1 1 1    3    9   90 o   6.3200   0.2947   6.1770   0.3759   6.4620   0.4540 -0.2851000 0.5894000 
1 1 1    3    9   91 o   6.9910   0.2431   6.9770   0.3367   7.0040   0.3508 -0.2670000E-01 0.4862000 
1 1 1    3    9   92 o   2.9930   0.5490   2.1250   0.7782   3.8620   0.7747 -1.737000 1.098000 
1 1 1    3    9   93 o   5.3600   0.3356   5.0110   0.4397   5.7090   0.5071 -0.6977000 0.6712000 
1 1 1    3    9   94 o   6.1080   0.3076   6.1510   0.3679   6.0640   0.4930 0.8736000E-01 0.6151000 
1 1 1    3    9   95 o   6.9110   0.2500   7.0490   0.3317   6.7730   0.3741 0.2757000 0.5000000 
1 1 1    3    9   96 o   4.1370   0.4144   3.9740   0.5706   4.3010   0.6011 -0.3266000 0.8289000 
1 1 1    3    9   97 o   2.5410   0.5131   1.8260   0.7582   3.2570   0.6917 -1.430000 1.026000 
1 1 1    3    9   98 o   8.0290   0.2318   8.1460   0.3390   7.9130   0.3162 0.2328000 0.4636000 
1 1 1    3    9   99 o   1.6800   0.4970   2.0460   0.7665   1.3140   0.6328 0.7320000 0.9940000 
1 1 1    3    9  100 o   5.4220   0.3239   5.0790   0.5054   5.7650   0.4052 -0.6860000 0.6478000 
1 1 1    3    9  101 o   9.8060   0.2074   9.8340   0.3202   9.7770   0.2637 0.5626000E-01 0.4148000 
1 1 1    3    9  102 o   1.8530   0.5066   1.4690   0.6637   2.2380   0.7657 -0.7688000 1.013000 
1 1 1    3    9  103 o   4.1120   0.3625   3.8710   0.5472   4.3540   0.4756 -0.4826000 0.7250000 
1 1 1    3    9  104 o   2.9400   0.4836   3.5270   0.5940   2.3540   0.7632 1.174000 0.9671000 
1 1 1    3    9  105 o   5.0550   0.3238   5.7570   0.3797   4.3520   0.5246 1.405000 0.6476000 
1 1 1    3    9  106 o   6.6960   0.2388   6.4570   0.3505   6.9340   0.3244 -0.4772000 0.4776000 
1 1 1    3    9  107 o   5.3330   0.2881   5.4460   0.3990   5.2210   0.4156 0.2258000 0.5761000 
1 1 1    3    9  108 o   2.3610   0.5433   2.9040   0.8029   1.8180   0.7323 1.085000 1.087000 
1 1 1    3    9  109 o   1.8050   0.5178   1.6880   0.7172   1.9210   0.7469 -0.2327000 1.036000 
1 1 1    3    9  110 o   4.9380   0.3968   5.1780   0.5715   4.6990   0.5506 0.4789000 0.7935000 
1 1 1    3    9  111 o   1.5960   0.4996   1.7690   0.7545   1.4230   0.6551 0.3465000 0.9992000 
1 1 1    3    9  112 o   3.0220   0.4932   3.0780   0.6681   2.9650   0.7257 0.1131000 0.9864000 
1 1 1    3   11    0 o   39.140   0.3797   39.140   0.3797   39.140   0.3797 0.000000 0.000000 
1 1 1    3   11    1 o   20.370   0.1743   20.450   0.2229   20.280   0.2679 0.1652000 0.3486000 
1 1 1    3   11    2 o   15.230   0.1658   15.110   0.2141   15.350   0.2533 -0.2375000 0.3316000 
1 1 1    3   11    3 o   4.9600   0.2749   4.5890   0.3575   5.3310   0.4176 -0.7424000 0.5497000 
1 1 1    3   11    4 o   9.7560   0.1822   9.7060   0.2405   9.8060   0.2739 -0.9927000E-01 0.3645000 
1 1 1    3   11    5 o   19.130   0.1709   19.320   0.2208   18.940   0.2609 0.3791000 0.3418000 
1 1 1    3   11    6 o   24.420   0.1859   24.560   0.2369   24.290   0.2866 0.2750000 0.3718000 
1 1 1    3   11    7 o   19.680   0.1730   19.810   0.2235   19.550   0.2641 0.2592000 0.3460000 
1 1 1    3   11    8 o   17.450   0.2095   17.370   0.2179   17.530   0.3578 -0.1637000 0.4189000 
1 1 1    3   11    9 o   16.640   0.2066   16.300   0.2164   16.970   0.3521 -0.6633000 0.4133000 
1 1 1    3   11   10 o   20.290   0.2139   20.200   0.2209   20.390   0.3663 -0.1855000 0.4278000 
1 1 1    3   11   11 o   20.310   0.2154   20.410   0.2296   20.210   0.3646 0.1957000 0.4309000 
1 1 1    3   11   12 o   16.710   0.2680   17.020   0.4066   16.390   0.3491 0.6242000 0.5359000 
1 1 1    3   11   13 o   10.540   0.2089   10.440   0.2931   10.650   0.2977 -0.2116000 0.4177000 
1 1 1    3   11   14 o   22.640   0.2041   22.400   0.2845   22.870   0.2928 -0.4654000 0.4082000 
1 1 1    3   11   15 o   8.7710   0.2248   8.6200   0.3264   8.9220   0.3091 -0.3019000 0.4496000 
1 1 1    3   11   16 o   11.700   0.2029   11.460   0.2944   11.950   0.2792 -0.4867000 0.4057000 
1 1 1    3   11   17 o   8.2390   0.2374   8.2590   0.3433   8.2180   0.3279 0.4153000E-01 0.4748000 
1 1 1    3   11   18 f   12.810   0.1959   12.680   0.2819   12.930   0.2722 -0.2464000 0.3919000 
1 1 1    3   11   19 o   25.090   0.2126   25.270   0.3025   24.920   0.2989 0.3426000 0.4252000 
1 1 1    3   11   20 o   16.380   0.2632   16.690   0.2777   16.060   0.4471 0.6288000 0.5264000 
1 1 1    3   11   21 o   11.030   0.3043   10.840   0.3979   11.220   0.4606 -0.3739000 0.6087000 
1 1 1    3   11   22 o   14.460   0.2842   14.540   0.3752   14.390   0.4269 0.1501000 0.5683000 
1 1 1    3   11   23 o   10.870   0.3164   11.100   0.3978   10.640   0.4920 0.4639000 0.6328000 
1 1 1    3   11   24 f   15.640   0.2356   15.840   0.3835   15.440   0.2738 0.3973000 0.4711000 
1 1 1    3   11   25 o   7.2140   0.3206   7.2330   0.5291   7.1940   0.3623 0.3911000E-01 0.6412000 
1 1 1    3   11   26 o   7.6840   0.2497   7.7840   0.3624   7.5830   0.3437 0.2008000 0.4995000 
1 1 1    3   11   27 o   7.1780   0.2665   7.1290   0.3878   7.2280   0.3657 -0.9873000E-01 0.5330000 
1 1 1    3   11   28 o   6.6900   0.2675   6.8790   0.3808   6.5000   0.3759 0.3792000 0.5351000 
1 1 1    3   11   29 o   32.180   0.2415   32.330   0.3423   32.040   0.3407 0.2874000 0.4830000 
1 1 1    3   11   30 o   14.730   0.1992   14.440   0.2877   15.010   0.2755 -0.5641000 0.3984000 
1 1 1    3   11   31 o   8.7170   0.2347   8.6900   0.3366   8.7440   0.3270 -0.5475000E-01 0.4693000 
1 1 1    3   11   32 o   12.490   0.2080   12.370   0.3020   12.600   0.2862 -0.2329000 0.4161000 
1 1 1    3   11   33 o   5.9850   0.2947   6.3150   0.4144   5.6540   0.4192 0.6615000 0.5895000 
1 1 1    3   11   34 o   4.2770   0.3865   4.0830   0.5945   4.4700   0.4940 -0.3874000 0.7730000 
1 1 1    3   11   35 o   11.340   0.2072   11.110   0.2991   11.570   0.2868 -0.4614000 0.4144000 
1 1 1    3   11   36 o   3.9070   0.4232   3.9020   0.6234   3.9120   0.5726 -0.1076000E-01 0.8464000 
1 1 1    3   11   37 o   11.750   0.2066   11.690   0.2969   11.810   0.2874 -0.1264000 0.4132000 
1 1 1    3   11   38 o   9.0160   0.2299   8.9310   0.3471   9.1000   0.3015 -0.1696000 0.4598000 
1 1 1    3   11   39 o   14.680   0.1987   14.690   0.2844   14.670   0.2775 0.1582000E-01 0.3974000 
1 1 1    3   11   40 o   20.310   0.2009   20.390   0.2870   20.230   0.2811 0.1600000 0.4017000 
1 1 1    3   11   41 o   6.8810   0.2714   6.5990   0.4098   7.1640   0.3560 -0.5649000 0.5429000 
1 1 1    3   11   42 o   17.020   0.2006   16.870   0.2863   17.170   0.2811 -0.3021000 0.4012000 
1 1 1    3   11   43 o   24.420   0.2157   24.890   0.3088   23.950   0.3013 0.9399000 0.4314000 
1 1 1    3   11   44 o   13.690   0.2074   13.610   0.2993   13.760   0.2873 -0.1471000 0.4149000 
1 1 1    3   11   45 o   21.030   0.2057   21.170   0.2952   20.880   0.2865 0.2898000 0.4114000 
1 1 1    3   11   46 o   15.250   0.2073   15.470   0.3043   15.030   0.2815 0.4431000 0.4145000 
1 1 1    3   11   47 o   14.880   0.2033   14.790   0.2938   14.960   0.2810 -0.1744000 0.4066000 
1 1 1    3   11   48 o   10.710   0.2448   10.880   0.3247   10.530   0.3665 0.3547000 0.4897000 
1 1 1    3   11   49 o   14.040   0.2313   14.280   0.3010   13.790   0.3514 0.4872000 0.4627000 
1 1 1    3   11   50 f   19.370   0.2517   19.230   0.4137   19.510   0.2868 -0.2858000 0.5034000 
1 1 1    3   11   51 o   1.5540   0.6569  ?   ?    1.5540   0.6569      ?      ? 
1 1 1    3   11   52 o   8.7870   0.2339   8.9530   0.3797   8.6220   0.2734 0.3304000 0.4679000 
1 1 1    3   11   53 o   13.740   0.1902   13.570   0.3010   13.900   0.2326 -0.3228000 0.3804000 
1 1 1    3   11   54 o   15.480   0.1880   15.810   0.2962   15.140   0.2314 0.6688000 0.3759000 
1 1 1    3   11   55 o   32.720   0.2291   32.750   0.2833   32.700   0.3601 0.4815000E-01 0.4581000 
1 1 1    3   11   56 o   21.190   0.1938   20.900   0.2377   21.470   0.3061 -0.5638000 0.3876000 
1 1 1    3   11   57 o   19.860   0.1936   20.090   0.2347   19.620   0.3079 0.4707000 0.3871000 
1 1 1    3   11   58 o   17.630   0.2156   17.460   0.2320   17.800   0.3635 -0.3397000 0.4312000 
1 1 1    3   11   59 o   5.7640   0.3521   6.1370   0.3756   5.3900   0.5957 0.7472000 0.7042000 
1 1 1    3   11   60 o   15.700   0.2206   15.680   0.2335   15.730   0.3744 -0.4945000E-01 0.4413000 
1 1 1    3   11   61 o   2.9430   0.5006   2.9670   0.7088   2.9180   0.7071 0.4938000E-01 1.001000 
1 1 1    3   11   62 o   11.800   0.1787   11.700   0.2497   11.900   0.2556 -0.1987000 0.3573000 
1 1 1    3   11   63 o   8.4730   0.2112   8.4160   0.2974   8.5300   0.2999 -0.1140000 0.4224000 
1 1 1    3   11   64 o   5.8660   0.3115   5.3370   0.4923   6.3950   0.3817 -1.058000 0.6229000 
1 1 1    3   11   65 o   17.640   0.1900   17.610   0.2919   17.670   0.2434 -0.5459000E-01 0.3801000 
1 1 1    3   11   66 o   33.400   0.2295   33.130   0.3513   33.670   0.2955 -0.5401000 0.4591000 
1 1 1    3   11   67 o   9.3460   0.2163   9.6000   0.2981   9.0920   0.3135 0.5077000 0.4326000 
1 1 1    3   11   68 o   14.440   0.1763   14.520   0.2442   14.360   0.2544 0.1612000 0.3526000 
1 1 1    3   11   69 o   12.880   0.1891   13.230   0.2622   12.520   0.2727 0.7132000 0.3783000 
1 1 1    3   11   70 o   18.700   0.1744   18.640   0.2429   18.760   0.2502 -0.1226000 0.3488000 
1 1 1    3   11   71 o   24.290   0.1833   24.690   0.2575   23.900   0.2610 0.7880000 0.3666000 
1 1 1    3   11   72 o   14.760   0.1852   14.680   0.2613   14.840   0.2626 -0.1616000 0.3705000 
1 1 1    3   11   73 o   6.1210   0.3137   5.8760   0.4553   6.3660   0.4318 -0.4906000 0.6275000 
1 1 1    3   11   74 o   8.3410   0.2494   8.8260   0.3317   7.8550   0.3725 0.9705000 0.4988000 
1 1 1    3   11   75 o   1.7470   0.5418   1.6730   0.7469   1.8210   0.7851 -0.1482000 1.084000 
1 1 1    3   11   76 o   8.0140   0.2616   8.0520   0.3664   7.9770   0.3736 0.7438000E-01 0.5233000 
1 1 1    3   11   77 o   8.8870   0.2429   9.0000   0.3277   8.7750   0.3586 0.2245000 0.4858000 
1 1 1    3   11   78 f   7.8800   0.2691   7.5910   0.3841   8.1700   0.3770 -0.5797000 0.5382000 
1 1 1    3   11   79 o   4.5110   0.6305   4.6480   1.0770   4.3730   0.6565 0.2753000 1.261000 
1 1 1    3   11   80 o   8.3710   0.3559   8.6630   0.6076   8.0800   0.3709 0.5836000 0.7118000 
1 1 1    3   11   81 f   9.0360   0.2471   8.9700   0.3478   9.1020   0.3512 -0.1328000 0.4943000 
1 1 1    3   11   82 o   2.0570   0.5873   2.0040   0.8178   2.1100   0.8433 -0.1057000 1.175000 
1 1 1    3   11   83 o   1.6640   0.5244   1.8280   0.7803   1.5010   0.7006 0.3269000 1.049000 
1 1 1    3   11   84 o   1.9000   0.5837   1.3980   0.6622   2.4020   0.9614 -1.004000 1.167000 
1 1 1    3   11   85 o   3.5040   0.6422   3.4190   0.8436   3.5880   0.9686 -0.1691000 1.284000 
1 1 1    3   11   86 o   4.1040   0.5292   4.8240   0.6426   3.3840   0.8409 1.439000 1.058000 
1 1 1    3   11   87 o   9.6280   0.2435   9.7380   0.3268   9.5170   0.3612 0.2202000 0.4871000 
1 1 1    3   11   88 o   9.8260   0.2834   9.9960   0.3364   9.6560   0.4563 0.3399000 0.5669000 
1 1 1    3   11   89 o   8.0200   0.3620   8.4520   0.3470   7.5870   0.6354 0.8646000 0.7240000 
1 1 1    3   11   90 o   4.2160   0.6399   4.4070   0.6268   4.0250   1.1160 0.3811000 1.280000 
1 1 1    3   11   91 o   6.7450   0.3298   7.0950   0.4116   6.3950   0.5155 0.7004000 0.6597000 
1 1 1    3   11   92 o   1.9740   0.5725   2.0660   0.8125   1.8820   0.8069 0.1845000 1.145000 
1 1 1    3   11   93 o   8.4860   0.2520   8.4620   0.3533   8.5110   0.3593 -0.4942000E-01 0.5039000 
1 1 1    3   11   94 o   7.3300   0.3118   7.6630   0.4602   6.9980   0.4210 0.6650000 0.6237000 
1 1 1    3   11   95 o   4.4610   0.4818   3.9250   0.7933   4.9960   0.5468 -1.071000 0.9635000 
1 1 1    3   11   96 o   3.5520   0.5560   2.6610   0.9363   4.4430   0.5998 -1.782000 1.112000 
1 1 1    3   11   97 o   4.0410   0.4418   4.5990   0.4640   3.4820   0.7520 1.116000 0.8837000 
1 1 1    3   11   98 o   2.8400   0.5069   3.5790   0.6136   2.1010   0.8070 1.478000 1.014000 
1 1 1    3   11   99 o   3.7310   0.4604   4.2810   0.5028   3.1800   0.7714 1.101000 0.9208000 
1 1 1    3   11  100 o   2.9860   0.5295   2.8030   0.7197   3.1680   0.7769 -0.3647000 1.059000 
1 1 1    3   11  101 o   2.9720   0.5337   2.6540   0.7487   3.2910   0.7607 -0.6370000 1.067000 
1 1 1    3   11  102 o   2.1790   0.5266   1.5960   0.6907   2.7610   0.7952 -1.165000 1.053000 
1 1 1    3   11  103 o   2.7240   0.5528   2.6730   0.7289   2.7760   0.8311 -0.1034000 1.106000 
1 1 1    3   11  104 o   2.1160   0.5189   1.3620   0.6476   2.8690   0.8108 -1.507000 1.038000 
1 1 1    3   11  105 o   2.3870   0.5688   1.8150   0.7812   2.9590   0.8271 -1.145000 1.138000 
1 1 1    3   11  106 o   2.0390   0.5523   1.6810   0.7180   2.3960   0.8395 -0.7148000 1.105000 
1 1 1    3   11  107 o   2.6610   0.5462   2.9570   0.6842   2.3660   0.8515 0.5912000 1.092000 
1 1 1    3   11  108 o   4.3000   0.4447   3.5780   0.7171   5.0210   0.5263 -1.443000 0.8895000 
1 1 1    3   11  109 o   3.2560   0.5047   3.4620   0.7441   3.0500   0.6821 0.4128000 1.009000 
1 1 1    3   13    0 o   1.9800   0.7495   1.9800   0.7495   1.9800   0.7495 0.000000 0.000000 
1 1 1    3   13    1 f   8.0680   0.2225   8.3520   0.3087   7.7840   0.3205 0.5683000 0.4450000 
1 1 1    3   13    2 o   5.2230   0.3351   5.1120   0.4414   5.3340   0.5044 -0.2228000 0.6702000 
1 1 1    3   13    3 o   16.310   0.2433   16.110   0.2427   16.510   0.4216 -0.3970000 0.4865000 
1 1 1    3   13    4 o   13.360   0.2543   13.330   0.2561   13.390   0.4393 -0.5941000E-01 0.5085000 
1 1 1    3   13    5 o   14.380   0.2554   14.460   0.2500   14.300   0.4454 0.1614000 0.5107000 
1 1 1    3   13    6 o   12.860   0.2590   12.440   0.2609   13.270   0.4475 -0.8254000 0.5180000 
1 1 1    3   13    7 o   2.8750   0.7324   2.8750   0.7324  ?   ?       ?      ? 
1 1 1    3   13    8 o   10.600   0.3470   10.600   0.3470  ?   ?       ?      ? 
1 1 1    3   13    9 o   11.170   0.2337   11.030   0.3392   11.320   0.3215 -0.2939000 0.4673000 
1 1 1    3   13   10 o   11.360   0.2148   11.510   0.2596   11.210   0.3424 0.3085000 0.4297000 
1 1 1    3   13   11 o   27.590   0.2126   27.790   0.2703   27.390   0.3282 0.3950000 0.4252000 
1 1 1    3   13   12 o   7.7430   0.2718   7.8550   0.3355   7.6310   0.4277 0.2240000 0.5435000 
1 1 1    3   13   13 o   4.1720   0.4109   4.2210   0.5169   4.1220   0.6390 0.9870000E-01 0.8219000 
1 1 1    3   13   14 o   5.8220   0.3180   5.9850   0.3974   5.6590   0.4967 0.3262000 0.6361000 
1 1 1    3   13   15 o   7.0080   0.2869   7.0370   0.3587   6.9780   0.4478 0.5857000E-01 0.5738000 
1 1 1    3   13   16 o   23.760   0.2030   23.600   0.2553   23.930   0.3157 -0.3288000 0.4060000 
1 1 1    3   13   17 o   16.190   0.1945   16.210   0.2481   16.180   0.2997 0.2976000E-01 0.3890000 
1 1 1    3   13   18 o   11.190   0.2416   11.680   0.3426   10.690   0.3408 0.9858000 0.4832000 
1 1 1    3   13   19 o   12.070   0.2345   12.060   0.3312   12.090   0.3322 -0.2235000E-01 0.4691000 
1 1 1    3   13   20 o   15.590   0.2224   15.630   0.3171   15.560   0.3120 0.7230000E-01 0.4449000 
1 1 1    3   13   21 f   13.430   0.2262   13.600   0.3217   13.250   0.3181 0.3526000 0.4524000 
1 1 1    3   13   22 o   10.870   0.2408   11.000   0.3462   10.750   0.3349 0.2436000 0.4817000 
1 1 1    3   13   23 f   15.780   0.2211   15.680   0.3195   15.890   0.3056 -0.2104000 0.4421000 
1 1 1    3   13   24 o   16.840   0.2190   17.260   0.3140   16.420   0.3053 0.8420000 0.4380000 
1 1 1    3   13   25 o   19.140   0.2162   19.390   0.3077   18.900   0.3038 0.4801000 0.4325000 
1 1 1    3   13   26 o   16.350   0.2144   16.690   0.3059   16.000   0.3004 0.6829000 0.4287000 
1 1 1    3   13   27 o   6.9070   0.3041   7.1680   0.4306   6.6460   0.4295 0.5228000 0.6082000 
1 1 1    3   13   28 o   9.0690   0.2638   9.2580   0.3713   8.8790   0.3747 0.3797000 0.5275000 
1 1 1    3   13   29 o   13.360   0.2227   14.010   0.3169   12.720   0.3128 1.288000 0.4453000 
1 1 1    3   13   30 o   14.270   0.2249   14.410   0.3226   14.130   0.3134 0.2816000 0.4497000 
1 1 1    3   13   31 o   12.390   0.2323   12.590   0.3310   12.200   0.3260 0.3903000 0.4646000 
1 1 1    3   13   32 o   9.4540   0.2697   9.0430   0.4044   9.8660   0.3571 -0.8235000 0.5395000 
1 1 1    3   13   33 o   11.890   0.2359   11.900   0.3424   11.880   0.3246 0.2374000E-01 0.4718000 
1 1 1    3   13   34 o   12.060   0.2395   12.050   0.3426   12.060   0.3347 -0.9389000E-02 0.4790000 
1 1 1    3   13   35 o   13.620   0.2277   13.590   0.3335   13.650   0.3103 -0.6176000E-01 0.4555000 
1 1 1    3   13   36 o   15.820   0.2238   15.800   0.3199   15.840   0.3131 -0.4235000E-01 0.4476000 
1 1 1    3   13   37 o   20.270   0.2200   20.410   0.3149   20.130   0.3074 0.2782000 0.4401000 
1 1 1    3   13   38 o   23.470   0.2250   23.580   0.3202   23.360   0.3163 0.2212000 0.4501000 
1 1 1    3   13   39 o   14.700   0.2236   14.650   0.3208   14.760   0.3115 -0.1074000 0.4471000 
1 1 1    3   13   40 o   20.890   0.2212   21.290   0.3155   20.490   0.3102 0.8056000 0.4424000 
1 1 1    3   13   41 o   16.020   0.2287   15.700   0.3351   16.340   0.3113 -0.6357000 0.4574000 
1 1 1    3   13   42 o   12.550   0.2846   12.790   0.4587   12.310   0.3370 0.4745000 0.5691000 
1 1 1    3   13   43 o   13.720   0.2844   13.890   0.4745   13.550   0.3138 0.3354000 0.5689000 
1 1 1    3   13   44 o   11.240   0.3029   10.990   0.5041   11.500   0.3358 -0.5125000 0.6057000 
1 1 1    3   13   45 o   5.0900   0.4268   5.3050   0.6041   4.8740   0.6032 0.4310000 0.8537000 
1 1 1    3   13   46 o   7.9010   0.3059   8.2390   0.4503   7.5630   0.4142 0.6753000 0.6118000 
1 1 1    3   13   47 o   12.550   0.3464   12.190   0.3567   12.910   0.5940 -0.7187000 0.6928000 
1 1 1    3   13   48 f   30.080   0.3544   30.080   0.3544  ?   ?       ?      ? 
1 1 1    3   13   49 o   26.030   0.3377   26.030   0.3377  ?   ?       ?      ? 
1 1 1    3   13   50 o   36.380   0.3284   36.560   0.3924   36.200   0.5267 0.3598000 0.6569000 
1 1 1    3   13   51 o   11.210   0.2815   11.040   0.3834   11.370   0.4122 -0.3318000 0.5629000 
1 1 1    3   13   52 o   6.6320   0.3949   6.3600   0.5704   6.9050   0.5464 -0.5454000 0.7899000 
1 1 1    3   13   53 o   23.570   0.2340   23.850   0.3351   23.280   0.3267 0.5702000 0.4680000 
1 1 1    3   13   54 o   20.860   0.2882   20.930   0.4796   20.800   0.3196 0.1258000 0.5763000 
1 1 1    3   13   55 o   8.2610   0.4179   8.2930   0.7254   8.2300   0.4151 0.6307000E-01 0.8357000 
1 1 1    3   13   56 o   9.0870   0.4083   8.4590   0.7160   9.7140   0.3925 -1.255000 0.8165000 
1 1 1    3   13   57 o   24.340   0.3019   23.890   0.4990   24.790   0.3400 -0.8976000 0.6038000 
1 1 1    3   13   58 o   9.9310   0.2929   9.7610   0.4391   10.100   0.3876 -0.3392000 0.5857000 
1 1 1    3   13   59 o   20.280   0.2143   20.330   0.3429   20.240   0.2572 0.8733000E-01 0.4286000 
1 1 1    3   13   60 o   31.780   0.2380   32.120   0.3734   31.450   0.2951 0.6694000 0.4759000 
1 1 1    3   13   61 o   6.1870   0.3976   6.4220   0.6288   5.9530   0.4867 0.4685000 0.7952000 
1 1 1    3   13   62 o   15.150   0.2029   15.110   0.3037   15.180   0.2692 -0.6243000E-01 0.4058000 
1 1 1    3   13   63 o   1.9020   0.5620   2.1910   0.8514   1.6130   0.7338 0.5776000 1.124000 
1 1 1    3   13   64 o   17.670   0.1895   17.560   0.2666   17.770   0.2693 -0.2063000 0.3789000 
1 1 1    3   13   65 o   15.180   0.1953   15.050   0.2755   15.320   0.2768 -0.2622000 0.3905000 
1 1 1    3   13   66 o   5.9950   0.3329   6.1730   0.4741   5.8170   0.4674 0.3564000 0.6658000 
1 1 1    3   13   67 f   8.4020   0.2695   8.5100   0.3916   8.2940   0.3705 0.2161000 0.5390000 
1 1 1    3   13   68 o   16.340   0.1946   16.510   0.2712   16.160   0.2791 0.3530000 0.3892000 
1 1 1    3   13   69 o   7.7510   0.2968   7.5230   0.4395   7.9780   0.3990 -0.4559000 0.5936000 
1 1 1    3   13   70 o   6.2800   0.3474   6.3920   0.4770   6.1680   0.5051 0.2242000 0.6947000 
1 1 1    3   13   71 o   12.890   0.2179   12.570   0.3147   13.210   0.3014 -0.6308000 0.4358000 
1 1 1    3   13   72 o   4.7020   0.4717   4.8310   0.6290   4.5720   0.7031 0.2591000 0.9434000 
1 1 1    3   13   73 o   4.8510   0.6380   4.8610   1.0980   4.8420   0.6502 0.1884000E-01 1.276000 
1 1 1    3   13   74 o   6.6170   0.4806   6.5530   0.8272   6.6820   0.4896 -0.1289000 0.9613000 
1 1 1    3   13   75 o   17.830   0.2746   18.000   0.4699   17.660   0.2843 0.3410000 0.5492000 
1 1 1    3   13   76 o   5.3760   0.4199   5.3700   0.6043   5.3830   0.5832 -0.1353000E-01 0.8398000 
1 1 1    3   13   77 o   10.960   0.2353   11.200   0.3255   10.710   0.3399 0.4895000 0.4706000 
1 1 1    3   13   78 o   13.840   0.2485   13.850   0.3035   13.830   0.3935 0.2670000E-01 0.4970000 
1 1 1    3   13   79 o   3.7710   0.6460   4.0050   0.7587   3.5370   1.0460 0.4685000 1.292000 
1 1 1    3   13   80 o   6.7160   0.4085   7.1430   0.4714   6.2900   0.6672 0.8532000 0.8169000 
1 1 1    3   13   81 o   4.0470   0.5678   3.9630   0.8435   4.1310   0.7605 -0.1681000 1.136000 
1 1 1    3   13   82 o   10.130   0.2617   9.9960   0.3623   10.260   0.3778 -0.2685000 0.5234000 
1 1 1    3   13   83 o   5.4470   0.4226   5.3760   0.5976   5.5180   0.5978 -0.1422000 0.8453000 
1 1 1    3   13   84 o   7.4880   0.3323   7.2300   0.4688   7.7460   0.4710 -0.5166000 0.6645000 
1 1 1    3   13   85 o   5.5490   0.4636   5.5070   0.5666   5.5920   0.7340 -0.8486000E-01 0.9272000 
1 1 1    3   13   86 o   7.3380   0.3622   7.1710   0.4507   7.5040   0.5672 -0.3329000 0.7245000 
1 1 1    3   13   87 o   1.9500   0.5902   2.0190   0.8538   1.8810   0.8151 0.1383000 1.180000 
1 1 1    3   13   88 o   6.2540   0.4221   6.2890   0.6904   6.2180   0.4856 0.7087000E-01 0.8441000 
1 1 1    3   13   89 o   6.6390   0.4010   6.4500   0.6642   6.8270   0.4493 -0.3765000 0.8019000 
1 1 1    3   13   90 o   2.5350   0.5763   1.8550   0.7879   3.2150   0.8412 -1.361000 1.153000 
1 1 1    3   13   91 o   7.1710   0.3475   6.6990   0.4259   7.6440   0.5491 -0.9444000 0.6949000 
1 1 1    3   13   92 o   5.0300   0.3952   4.6170   0.5805   5.4430   0.5364 -0.8264000 0.7904000 
1 1 1    3   13   93 o   8.1220   0.2787   8.4130   0.3488   7.8300   0.4348 0.5824000 0.5574000 
1 1 1    3   13   94 o   5.7080   0.3498   5.8280   0.4842   5.5870   0.5051 0.2413000 0.6997000 
1 1 1    3   13   95 o   5.6690   0.3475   5.6390   0.4837   5.7000   0.4991 -0.6129000E-01 0.6951000 
1 1 1    3   13   96 o   7.3240   0.2769   7.7940   0.3688   6.8550   0.4133 0.9386000 0.5539000 
1 1 1    3   13   97 o   3.1260   0.5602   3.7900   0.7307   2.4620   0.8494 1.328000 1.120000 
1 1 1    3   13   98 o   3.2580   0.5460   2.5890   0.8576   3.9270   0.6760 -1.339000 1.092000 
1 1 1    3   13   99 o   3.9290   0.4807   3.8150   0.7178   4.0440   0.6395 -0.2288000 0.9613000 
1 1 1    3   13  100 o   4.4130   0.4427   4.5180   0.6340   4.3090   0.6181 0.2091000 0.8854000 
1 1 1    3   13  101 o   3.6030   0.6392   3.4350   1.0720   3.7720   0.6966 -0.3369000 1.278000 
1 1 1    3   13  102 o   3.9390   0.5398   4.9670   0.6544   2.9100   0.8585 2.057000 1.080000 
1 1 1    3   13  103 o   1.9000   0.5601   1.9880   0.8049   1.8120   0.7791 0.1760000 1.120000 
1 1 1    3   13  104 o   3.6340   0.5600   3.0920   0.9150   4.1760   0.6459 -1.084000 1.120000 
1 1 1    3   13  105 o   2.4240   0.6463   2.8870   0.9697   1.9620   0.8546 0.9249000 1.293000 
1 1 1    3   13  106 o   2.6400   0.6511   3.1170   0.9529   2.1640   0.8875 0.9532000 1.302000 
1 1 1    3   15    0 o   1.8900   0.7974   1.8900   0.7974   1.8900   0.7974 0.000000 0.000000 
1 1 1    3   15    1 o   14.790   0.1942   14.830   0.2687   14.760   0.2805 0.6729000E-01 0.3884000 
1 1 1    3   15    2 o   7.5940   0.2734   7.5690   0.4042   7.6180   0.3683 -0.4820000E-01 0.5468000 
1 1 1    3   15    3 o   2.2090   0.5845   2.2960   0.8312   2.1210   0.8221 0.1749000 1.169000 
1 1 1    3   15    4 o   17.150   0.2314   17.200   0.3369   17.090   0.3174 0.1089000 0.4629000 
1 1 1    3   15    5 o   8.5800   0.3033   8.6340   0.4476   8.5250   0.4094 0.1083000 0.6066000 
1 1 1    3   15    6 o   15.040   0.2166   14.870   0.2788   15.220   0.3317 -0.3512000 0.4333000 
1 1 1    3   15    7 o   16.620   0.2652   16.210   0.2757   17.030   0.4532 -0.8157000 0.5304000 
1 1 1    3   15    8 o   5.5910   0.4421   5.3990   0.5063   5.7840   0.7248 -0.3855000 0.8841000 
1 1 1    3   15    9 o   20.540   0.2171   20.610   0.2720   20.480   0.3385 0.1335000 0.4342000 
1 1 1    3   15   10 o   7.0890   0.3212   7.4790   0.3867   6.7000   0.5131 0.7783000 0.6425000 
1 1 1    3   15   11 o   11.820   0.2347   11.570   0.3026   12.070   0.3589 -0.5009000 0.4694000 
1 1 1    3   15   12 o   11.260   0.2455   11.400   0.3139   11.110   0.3777 0.2824000 0.4911000 
1 1 1    3   15   13 o   10.140   0.2597   10.070   0.3395   10.220   0.3930 -0.1425000 0.5193000 
1 1 1    3   15   14 o   10.960   0.2459   10.700   0.3144   11.220   0.3781 -0.5220000 0.4918000 
1 1 1    3   15   15 o   12.500   0.2357   12.440   0.2970   12.560   0.3662 -0.1205000 0.4715000 
1 1 1    3   15   16 f   10.100   0.2562   10.420   0.3203   9.7810   0.3999 0.6376000 0.5124000 
1 1 1    3   15   17 o   6.8390   0.3380   6.6700   0.4507   7.0070   0.5037 -0.3369000 0.6759000 
1 1 1    3   15   18 o   4.2720   0.5078   4.2460   0.6724   4.2980   0.7610 -0.5218000E-01 1.016000 
1 1 1    3   15   19 f   4.4830   0.5015   5.2150   0.5425   3.7510   0.8437 1.464000 1.003000 
1 1 1    3   15   20 o   13.850   0.2476   13.370   0.3606   14.340   0.3394 -0.9669000 0.4952000 
1 1 1    3   15   21 f   7.6740   0.3455   7.1900   0.5140   8.1580   0.4619 -0.9682000 0.6911000 
1 1 1    3   15   22 o   8.7360   0.3237   8.2660   0.4845   9.2070   0.4295 -0.9416000 0.6475000 
1 1 1    3   15   23 o   6.9690   0.3691   6.8990   0.5411   7.0390   0.5022 -0.1402000 0.7382000 
1 1 1    3   15   24 o   13.970   0.2525   14.570   0.3668   13.370   0.3472 1.200000 0.5051000 
1 1 1    3   15   25 f   16.550   0.2431   16.410   0.3517   16.680   0.3358 -0.2665000 0.4863000 
1 1 1    3   15   26 o   37.970   0.2913   38.040   0.4125   37.910   0.4115 0.1259000 0.5826000 
1 1 1    3   15   27 o   5.3010   0.4702   5.4670   0.6681   5.1350   0.6619 0.3321000 0.9404000 
1 1 1    3   15   28 o   17.010   0.2422   16.990   0.3443   17.040   0.3406 -0.5169000E-01 0.4843000 
1 1 1    3   15   29 o   13.740   0.2560   13.710   0.3620   13.770   0.3620 -0.5442000E-01 0.5119000 
1 1 1    3   15   30 o   14.320   0.2578   14.010   0.3788   14.630   0.3500 -0.6191000 0.5157000 
1 1 1    3   15   31 o   27.010   0.3075   27.050   0.5019   26.960   0.3555 0.8749000E-01 0.6150000 
1 1 1    3   15   32 o   13.400   0.3223   13.230   0.5338   13.570   0.3613 -0.3404000 0.6446000 
1 1 1    3   15   33 o   24.240   0.3322   24.250   0.4874   24.230   0.4516 0.1787000E-01 0.6645000 
1 1 1    3   15   34 o   26.740   0.2931   26.620   0.3656   26.870   0.4581 -0.2493000 0.5861000 
1 1 1    3   15   35 f   8.0190   0.3834   8.0240   0.5100   8.0130   0.5726 0.1093000E-01 0.7669000 
1 1 1    3   15   36 o   9.2970   0.3462   9.2040   0.4536   9.3900   0.5231 -0.1854000 0.6923000 
1 1 1    3   15   37 o   2.1800   0.6609   1.9570   0.8745   2.4030   0.9912 -0.4462000 1.322000 
1 1 1    3   15   38 o   13.080   0.3708   13.780   0.3743   12.390   0.6402 1.391000 0.7416000 
1 1 1    3   15   39 o   14.950   0.3498   15.210   0.3723   14.680   0.5923 0.5202000 0.6996000 
1 1 1    3   15   40 o   18.220   0.3428   17.860   0.3573   18.570   0.5852 -0.7111000 0.6857000 
1 1 1    3   15   41 o   20.590   0.2456   20.410   0.3486   20.770   0.3461 -0.3580000 0.4912000 
1 1 1    3   15   42 o   7.1310   0.4874   7.7510   0.8031   6.5100   0.5525 1.241000 0.9748000 
1 1 1    3   15   43 o   11.010   0.3733   11.600   0.6180   10.410   0.4189 1.193000 0.7466000 
1 1 1    3   15   44 o   31.520   0.3360   31.610   0.5566   31.430   0.3766 0.1879000 0.6721000 
1 1 1    3   15   45 o   7.6990   0.5249   6.5680   0.9453   8.8300   0.4564 -2.262000 1.050000 
1 1 1    3   15   46 o   12.570   0.2771   12.610   0.4030   12.540   0.3805 0.6944000E-01 0.5542000 
1 1 1    3   15   47 o   3.5910   0.6688   4.3920   0.9009   2.7900   0.9886 1.602000 1.338000 
1 1 1    3   15   48 o   6.0890   0.4799   6.3430   0.6792   5.8350   0.6783 0.5075000 0.9599000 
1 1 1    3   15   49 o   2.4450   0.6952   2.6700   1.0270   2.2200   0.9370 0.4500000 1.390000 
1 1 1    3   15   50 o   12.770   0.2821   12.620   0.4151   12.910   0.3822 -0.2882000 0.5643000 
1 1 1    3   15   51 f   7.3010   0.4015   7.3030   0.5871   7.3000   0.5478 0.2564000E-02 0.8030000 
1 1 1    3   15   52 o   9.3440   0.3417   9.2600   0.5109   9.4280   0.4540 -0.1680000 0.6835000 
1 1 1    3   15   53 o   11.370   0.3038   11.710   0.4420   11.030   0.4170 0.6783000 0.6077000 
1 1 1    3   15   54 o   8.6810   0.4029   9.2010   0.5264   8.1610   0.6101 1.039000 0.8058000 
1 1 1    3   15   55 o   11.950   0.3332   12.110   0.4508   11.780   0.4907 0.3228000 0.6664000 
1 1 1    3   15   56 o   8.6480   0.3891   8.1820   0.5979   9.1150   0.4982 -0.9329000 0.7783000 
1 1 1    3   15   57 o   19.710   0.3371   19.620   0.5702   19.800   0.3596 -0.1769000 0.6742000 
1 1 1    3   15   58 o   7.5650   0.4494   7.8370   0.6778   7.2930   0.5904 0.5439000 0.8989000 
1 1 1    3   15   59 o   18.270   0.2670   17.920   0.3836   18.620   0.3716 -0.7061000 0.5340000 
1 1 1    3   15   60 o   4.3570   0.7131   4.3130   1.0540   4.4000   0.9605 -0.8744000E-01 1.426000 
1 1 1    3   15   61 o   12.140   0.3160   12.260   0.4580   12.020   0.4354 0.2416000 0.6319000 
1 1 1    3   15   62 o   8.7540   0.3942   8.4660   0.5960   9.0410   0.5162 -0.5744000 0.7885000 
1 1 1    3   15   63 o   4.2910   0.7262   4.9660   0.9723   3.6170   1.0790 1.348000 1.452000 
1 1 1    3   15   64 o   14.660   0.2925   14.390   0.4277   14.930   0.3993 -0.5398000 0.5851000 
1 1 1    3   15   65 o   5.1090   0.6506   4.7810   1.0060   5.4370   0.8257 -0.6556000 1.301000 
1 1 1    3   15   66 f   3.8080   0.7275   3.1590   1.2380   4.4570   0.7649 -1.298000 1.455000 
1 1 1    3   15   67 o   8.8330   0.4464   8.1580   0.8003   9.5080   0.3955 -1.350000 0.8927000 
1 1 1    3   15   68 o   3.5350   0.7933   3.7400   1.2880   3.3300   0.9263 0.4103000 1.587000 
1 1 1    3   15   69 o   9.2900   0.2841   8.8720   0.4094   9.7080   0.3942 -0.8360000 0.5683000 
1 1 1    3   15   70 o   12.580   0.2373   12.400   0.3362   12.760   0.3351 -0.3553000 0.4747000 
1 1 1    3   15   71 o   6.2480   0.4048   5.7280   0.6052   6.7680   0.5377 -1.040000 0.8096000 
1 1 1    3   15   72 o   12.450   0.2773   12.590   0.3314   12.320   0.4446 0.2724000 0.5545000 
1 1 1    3   15   73 o   11.090   0.2927   10.680   0.3644   11.490   0.4581 -0.8111000 0.5854000 
1 1 1    3   15   74 o   7.1240   0.3655   7.6370   0.4583   6.6110   0.5694 1.026000 0.7310000 
1 1 1    3   15   75 o   3.1470   0.6841   3.3690   0.9607   2.9250   0.9741 0.4441000 1.368000 
1 1 1    3   15   76 o   3.1830   0.6789   2.9330   0.9516   3.4330   0.9686 -0.5006000 1.358000 
1 1 1    3   15   77 o   8.2930   0.3060   8.2580   0.4472   8.3280   0.4176 -0.6980000E-01 0.6119000 
1 1 1    3   15   78 o   3.4560   0.6471   3.4610   0.9413   3.4510   0.8883 0.9891000E-02 1.294000 
1 1 1    3   15   79 o   3.7270   0.6634   4.0380   0.8010   3.4160   1.0580 0.6225000 1.327000 
1 1 1    3   15   80 o   4.6620   0.8218   3.9700   1.4400   5.3540   0.7918 -1.384000 1.644000 
1 1 1    3   15   81 o   2.9410   0.6685   3.7160   0.9497   2.1660   0.9409 1.551000 1.337000 
1 1 1    3   15   82 o   5.6280   0.4568   6.3160   0.6450   4.9390   0.6469 1.376000 0.9136000 
1 1 1    3   15   83 f   5.9520   0.3806   6.1970   0.5316   5.7070   0.5449 0.4906000 0.7612000 
1 1 1    3   15   84 o   5.9310   0.3740   5.9480   0.5341   5.9130   0.5236 0.3521000E-01 0.7479000 
1 1 1    3   15   85 f   5.5160   0.3735   5.1870   0.5519   5.8450   0.5035 -0.6587000 0.7471000 
1 1 1    3   15   86 o   4.1810   0.5406   3.8830   0.8573   4.4780   0.6588 -0.5955000 1.081000 
1 1 1    3   15   87 o   4.3550   0.4896   4.5450   0.6589   4.1650   0.7244 0.3797000 0.9792000 
1 1 1    3   15   88 o   2.8400   0.5219   3.9640   0.7047   1.7160   0.7702 2.248000 1.044000 
1 1 1    3   15   89 o   5.5990   0.3896   6.1340   0.5482   5.0630   0.5536 1.071000 0.7791000 
1 1 1    3   15   90 o   8.3150   0.2610   8.4740   0.3553   8.1560   0.3823 0.3179000 0.5219000 
1 1 1    3   15   91 f   2.4380   0.6261   2.6600   0.9084   2.2160   0.8618 0.4439000 1.252000 
1 1 1    3   15   92 o   2.0480   0.5857   1.8130   0.8095   2.2830   0.8466 -0.4694000 1.171000 
1 1 1    3   15   93 o   7.0140   0.3267   7.0230   0.4909   7.0060   0.4311 0.1773000E-01 0.6533000 
1 1 1    3   15   94 o   5.9570   0.6075   7.1610   0.4268   4.7530   1.1380 2.408000 1.215000 
1 1 1    3   15   95 o   5.2970   0.4059   5.9330   0.5211   4.6610   0.6225 1.272000 0.8118000 
1 1 1    3   15   96 o   1.7100   0.5388   1.8630   0.7994   1.5580   0.7226 0.3050000 1.078000 
1 1 1    3   15   97 o   2.8510   0.6348   2.5340   0.9581   3.1680   0.8329 -0.6339000 1.270000 
1 1 1    3   15   98 o   1.5360   0.5131   1.5900   0.7566   1.4820   0.6932 0.1074000 1.026000 
1 1 1    3   15   99 o   4.8520   0.4120   4.6100   0.6125   5.0930   0.5513 -0.4830000 0.8241000 
1 1 1    3   15  100 o   2.1170   0.6324   2.0660   0.8812   2.1680   0.9073 -0.1017000 1.265000 
1 1 1    3   15  101 o   2.4010   0.6307   1.7730   0.8181   3.0280   0.9601 -1.255000 1.261000 
1 1 1    3   15  102 o   3.0070   0.5923   3.1170   0.8419   2.8970   0.8334 0.2200000 1.185000 
1 1 1    3   17    0 f   2.2370   0.9126   2.2370   0.9126   2.2370   0.9126 0.000000 0.000000 
1 1 1    3   17    1 o   40.040   0.2846   40.330   0.4452   39.740   0.3547 0.5862000 0.5693000 
1 1 1    3   17    2 o   14.100   0.2345   14.280   0.3335   13.920   0.3299 0.3649000 0.4691000 
1 1 1    3   17    3 o   9.7690   0.3713   9.8090   0.3901   9.7290   0.6320 0.8045000E-01 0.7427000 
1 1 1    3   17    4 o   7.3700   0.3723   7.0040   0.4960   7.7370   0.5553 -0.7326000 0.7446000 
1 1 1    3   17    5 o   13.350   0.2599   13.750   0.3297   12.960   0.4018 0.7930000 0.5198000 
1 1 1    3   17    6 o   21.380   0.2313   21.370   0.2987   21.400   0.3533 -0.3409000E-01 0.4626000 
1 1 1    3   17    7 o   8.1920   0.3943   8.3370   0.4384   8.0470   0.6556 0.2893000 0.7887000 
1 1 1    3   17    8 o   24.420   0.2833   24.490   0.3010   24.360   0.4801 0.1289000 0.5667000 
1 1 1    3   17    9 o   15.870   0.2870   15.880   0.3130   15.860   0.4812 0.1664000E-01 0.5741000 
1 1 1    3   17   10 o   20.340   0.2823   20.040   0.2955   20.640   0.4812 -0.6025000 0.5646000 
1 1 1    3   17   11 o   9.1380   0.3845   8.8980   0.4199   9.3780   0.6443 -0.4804000 0.7690000 
1 1 1    3   17   12 o   15.380   0.2894   15.580   0.3166   15.170   0.4845 0.4164000 0.5788000 
1 1 1    3   17   13 o   8.5270   0.3847   8.6470   0.4281   8.4080   0.6393 0.2390000 0.7694000 
1 1 1    3   17   14 o   24.350   0.2390   24.250   0.2957   24.450   0.3756 -0.2024000 0.4780000 
1 1 1    3   17   15 o   5.1610   0.5048   5.3030   0.6125   5.0200   0.8025 0.2824000 1.010000 
1 1 1    3   17   16 o   29.790   0.2682   29.900   0.3763   29.690   0.3822 0.2133000 0.5363000 
1 1 1    3   17   17 o   28.270   0.2667   28.130   0.3729   28.400   0.3815 -0.2758000 0.5335000 
1 1 1    3   17   18 o   28.540   0.2667   28.750   0.3741   28.330   0.3803 0.4137000 0.5334000 
1 1 1    3   17   19 o   19.560   0.2563   19.560   0.3628   19.550   0.3621 0.3040000E-02 0.5126000 
1 1 1    3   17   20 o   14.000   0.2630   14.230   0.3294   13.770   0.4101 0.4539000 0.5260000 
1 1 1    3   17   21 o   23.470   0.2351   23.910   0.2985   23.030   0.3633 0.8829000 0.4702000 
1 1 1    3   17   22 o   11.040   0.2888   11.000   0.3747   11.090   0.4397 -0.9887000E-01 0.5777000 
1 1 1    3   17   23 f   4.5540   0.7428   3.9360   1.2650   5.1720   0.7794 -1.236000 1.486000 
1 1 1    3   17   24 o   12.100   0.3775   11.900   0.6255   12.310   0.4226 -0.4166000 0.7549000 
1 1 1    3   17   25 o   10.970   0.5239   10.690   0.7357   11.240   0.7459 -0.5509000 1.048000 
1 1 1    3   17   26 o   8.7120   0.6354   8.9720   0.7675   8.4520   1.0130 0.5203000 1.271000 
1 1 1    3   17   27 o   11.330   0.5115   11.760   0.6615   10.900   0.7805 0.8636000 1.023000 
1 1 1    3   17   28 o   10.910   0.5271   11.020   0.6846   10.790   0.8016 0.2372000 1.054000 
1 1 1    3   17   29 o   14.520   0.2869   14.360   0.4157   14.680   0.3955 -0.3235000 0.5738000 
1 1 1    3   17   30 o   23.270   0.2650   23.330   0.3823   23.210   0.3672 0.1249000 0.5301000 
1 1 1    3   17   31 o   17.540   0.2763   17.450   0.3952   17.620   0.3861 -0.1684000 0.5525000 
1 1 1    3   17   32 o   3.1700   0.7409   2.7240   1.0710   3.6160   1.0240 -0.8921000 1.482000 
1 1 1    3   17   33 o   5.8740   0.5517   5.2110   0.8927   6.5370   0.6486 -1.326000 1.103000 
1 1 1    3   17   34 o   16.990   0.2753   17.010   0.4022   16.980   0.3760 0.3107000E-01 0.5506000 
1 1 1    3   17   35 o   5.2610   0.5901   5.2090   0.9095   5.3140   0.7522 -0.1049000 1.180000 
1 1 1    3   17   36 o   14.370   0.2895   14.500   0.4224   14.230   0.3960 0.2723000 0.5789000 
1 1 1    3   17   37 o   6.5320   0.4889   6.3880   0.7260   6.6760   0.6551 -0.2879000 0.9778000 
1 1 1    3   17   38 o   4.4700   0.7151   4.8010   0.9884   4.1390   1.0340 0.6615000 1.430000 
1 1 1    3   17   39 o   26.470   0.2735   26.830   0.3888   26.110   0.3846 0.7236000 0.5469000 
1 1 1    3   17   40 f   23.140   0.2731   23.270   0.3891   23.010   0.3833 0.2595000 0.5462000 
1 1 1    3   17   41 o   16.400   0.2880   16.050   0.4179   16.750   0.3965 -0.7000000 0.5760000 
1 1 1    3   17   42 o   13.000   0.3202   13.030   0.4608   12.970   0.4447 0.5643000E-01 0.6404000 
1 1 1    3   17   43 o   25.370   0.2731   25.590   0.3878   25.150   0.3846 0.4386000 0.5462000 
1 1 1    3   17   44 f   32.380   0.2895   32.000   0.4086   32.770   0.4103 -0.7715000 0.5791000 
1 1 1    3   17   45 o   17.390   0.2870   17.190   0.4195   17.590   0.3917 -0.3981000 0.5739000 
1 1 1    3   17   46 o   14.390   0.3038   14.480   0.4380   14.300   0.4212 0.1800000 0.6077000 
1 1 1    3   17   47 o   27.550   0.2781   27.190   0.3964   27.910   0.3901 -0.7212000 0.5562000 
1 1 1    3   17   48 o   2.5200   0.7381   2.2000   1.0070   2.8400   1.0790 -0.6398000 1.476000 
1 1 1    3   17   49 o   9.2900   0.4040   8.8130   0.6142   9.7660   0.5249 -0.9528000 0.8079000 
1 1 1    3   17   50 o   9.1330   0.4159   8.8300   0.6252   9.4360   0.5486 -0.6058000 0.8317000 
1 1 1    3   17   51 o   3.9570   0.7852   3.2820   1.1830   4.6310   1.0330 -1.350000 1.570000 
1 1 1    3   17   52 o   7.0210   0.5636   6.9860   0.8567   7.0560   0.7325 -0.6992000E-01 1.127000 
1 1 1    3   17   53 o   6.0860   0.5944   6.1100   0.8661   6.0620   0.8144 0.4761000E-01 1.189000 
1 1 1    3   17   54 o   7.1560   0.5138   7.3420   0.7296   6.9710   0.7235 0.3708000 1.028000 
1 1 1    3   17   55 o   7.4590   0.5010   7.4530   0.7316   7.4650   0.6847 -0.1287000E-01 1.002000 
1 1 1    3   17   56 o   5.4530   0.6832   5.2240   1.0300   5.6820   0.8981 -0.4573000 1.366000 
1 1 1    3   17   57 o   4.8210   0.8325   3.6110   1.3540   6.0310   0.9688 -2.420000 1.665000 
1 1 1    3   17   58 f   6.0120   0.7772   6.0420   1.2390   5.9820   0.9386 0.5992000E-01 1.554000 
1 1 1    3   17   59 o   8.2220   0.5704   8.5440   0.9205   7.9010   0.6741 0.6426000 1.141000 
1 1 1    3   17   60 o   6.7610   0.7431  ?   ?    6.7610   0.7431      ?      ? 
1 1 1    3   17   61 o   8.1390   0.5145   7.6080   0.8289   8.6700   0.6097 -1.062000 1.029000 
1 1 1    3   17   62 o   8.2000   0.4875   7.9480   0.7396   8.4510   0.6353 -0.5037000 0.9749000 
1 1 1    3   17   63 o   7.7250   0.5328   8.0250   0.7417   7.4240   0.7652 0.6009000 1.066000 
1 1 1    3   17   64 o   4.9380   1.1760   4.9380   1.1760  ?   ?       ?      ? 
1 1 1    3   17   65 o   7.6460   0.7699   7.6460   0.7699  ?   ?       ?      ? 
1 1 1    3   17   66 o   8.9990   0.4940   8.7860   0.6788   9.2110   0.7178 -0.4247000 0.9880000 
1 1 1    3   17   67 o   4.3210   0.7894   5.1040   1.0790   3.5390   1.1520 1.565000 1.579000 
1 1 1    3   17   68 o   3.1530   0.8097   3.7420   1.2110   2.5640   1.0750 1.179000 1.619000 
1 1 1    3   17   69 o   2.8880   0.7498   2.1460   0.9930   3.6290   1.1240 -1.484000 1.500000 
1 1 1    3   17   70 o   3.1270   0.8729   3.5890   1.3870   2.6640   1.0610 0.9250000 1.746000 
1 1 1    3   17   71 o   4.5380   0.8403   4.1130   1.4240   4.9640   0.8918 -0.8502000 1.681000 
1 1 1    3   17   72 o   3.9940   0.9043   4.2510   1.4490   3.7370   1.0830 0.5143000 1.809000 
1 1 1    3   17   73 o   7.2080   0.6783   6.3680   1.2250   8.0470   0.5837 -1.679000 1.357000 
1 1 1    3   17   74 o   2.8680   0.7550   3.4840   1.1480   2.2510   0.9815 1.233000 1.510000 
1 1 1    3   17   75 o   8.3780   0.3917   7.7890   0.6290   8.9670   0.4669 -1.177000 0.7833000 
1 1 1    3   17   76 o   1.8180   0.5696   2.0440   0.8622   1.5920   0.7448 0.4518000 1.139000 
1 1 1    3   17   77 o   7.5030   0.3174   8.0440   0.4284   6.9620   0.4685 1.082000 0.6349000 
1 1 1    3   17   78 o   2.9050   0.6626   3.0230   0.9571   2.7870   0.9167 0.2363000 1.325000 
1 1 1    3   17   79 o   3.7610   0.5530   4.9370   0.6352   2.5850   0.9054 2.352000 1.106000 
1 1 1    3   17   80 o   2.2920   0.5963   2.8730   0.9095   1.7110   0.7713 1.162000 1.193000 
1 1 1    3   17   81 o   3.0780   0.5926   2.3760   0.8940   3.7800   0.7780 -1.404000 1.185000 
1 1 1    3   17   82 o   6.2740   0.3422   6.3690   0.4838   6.1800   0.4841 0.1888000 0.6845000 
1 1 1    3   17   83 o   2.6370   0.6125   2.1500   0.8609   3.1230   0.8715 -0.9730000 1.225000 
1 1 1    3   17   84 o   2.1090   0.5966   2.1460   0.8439   2.0720   0.8436 0.7435000E-01 1.193000 
1 1 1    3   17   85 o   3.8300   0.5357   4.2790   0.6695   3.3810   0.8364 0.8977000 1.071000 
1 1 1    3   17   86 o   9.2810   0.2927   9.2240   0.4010   9.3380   0.4264 -0.1138000 0.5854000 
1 1 1    3   17   87 o   7.3510   0.3189   7.1270   0.4079   7.5750   0.4903 -0.4478000 0.6378000 
1 1 1    3   17   88 o   2.3830   0.6041   2.1000   0.8341   2.6660   0.8741 -0.5657000 1.208000 
1 1 1    3   17   89 o   8.3550   0.3067   8.1500   0.4348   8.5590   0.4328 -0.4095000 0.6135000 
1 1 1    3   17   90 o   4.1230   0.5229   3.6280   0.8442   4.6170   0.6174 -0.9888000 1.046000 
1 1 1    3   17   91 o   3.8830   0.5056   4.1690   0.6435   3.5960   0.7801 0.5729000 1.011000 
1 1 1    3   17   92 o   4.2230   0.4668   4.6880   0.5678   3.7580   0.7411 0.9303000 0.9336000 
1 1 1    3   17   93 o   2.1700   0.5882   1.8790   0.7882   2.4600   0.8734 -0.5811000 1.176000 
1 1 1    3   17   94 o   2.1700   0.6482   1.9660   0.9056   2.3740   0.9277 -0.4080000 1.296000 
1 1 1    3   17   95 o   3.1720   0.7022   3.9150   1.0270   2.4290   0.9582 1.486000 1.404000 
1 1 1    3   17   96 o   2.2740   0.6171   2.7540   0.9524   1.7950   0.7851 0.9598000 1.234000 
1 1 1    3   17   97 o   2.2660   0.6638   1.9050   0.7970   2.6270   1.0620 -0.7218000 1.328000 
1 1 1    3   19    0 f   33.120   0.4157   33.120   0.4157   33.120   0.4157 0.000000 0.000000 
1 1 1    3   19    1 o   22.620   0.2304   22.300   0.3251   22.940   0.3266 -0.6445000 0.4608000 
1 1 1    3   19    2 o   25.820   0.2603   25.810   0.3241   25.820   0.4074 -0.6557000E-02 0.5206000 
1 1 1    3   19    3 o   3.7710   0.7858   3.8180   1.0220   3.7240   1.1940 0.9351000E-01 1.572000 
1 1 1    3   19    4 o   25.020   0.2576   24.600   0.3196   25.440   0.4042 -0.8403000 0.5153000 
1 1 1    3   19    5 o   7.4430   0.6392   7.5770   0.5745   7.3090   1.1420 0.2681000 1.278000 
1 1 1    3   19    6 f   16.420   0.3497   16.590   0.3455   16.240   0.6081 0.3459000 0.6994000 
1 1 1    3   19    7 o   12.320   0.4159   11.370   0.5045   13.270   0.6613 -1.907000 0.8318000 
1 1 1    3   19    8 f   7.3190   0.5650   6.9820   0.5934   7.6550   0.9617 -0.6737000 1.130000 
1 1 1    3   19    9 o   23.770   0.3220   23.520   0.3225   24.010   0.5573 -0.4944000 0.6439000 
1 1 1    3   19   10 f   7.5730   0.5420   7.5730   0.5420  ?   ?       ?      ? 
1 1 1    3   19   11 o   14.900   0.3340   14.790   0.3634   15.010   0.5606 -0.2151000 0.6681000 
1 1 1    3   19   12 o   17.820   0.2664   18.010   0.3350   17.640   0.4143 0.3773000 0.5328000 
1 1 1    3   19   13 o   14.170   0.2891   14.240   0.3790   14.090   0.4368 0.1546000 0.5783000 
1 1 1    3   19   14 o   11.030   0.3218   11.310   0.4001   10.740   0.5040 0.5680000 0.6435000 
1 1 1    3   19   15 o   9.6060   0.3588   9.1560   0.4877   10.060   0.5265 -0.8995000 0.7176000 
1 1 1    3   19   16 o   15.940   0.2767   16.160   0.3534   15.730   0.4258 0.4343000 0.5533000 
1 1 1    3   19   17 o   10.620   0.3449   10.530   0.4378   10.700   0.5329 -0.1626000 0.6897000 
1 1 1    3   19   18 o   23.770   0.2631   23.510   0.3334   24.040   0.4071 -0.5300000 0.5262000 
1 1 1    3   19   19 o   5.2930   0.6235   5.3260   0.7902   5.2600   0.9647 0.6640000E-01 1.247000 
1 1 1    3   19   20 o   7.9240   0.4330   7.7230   0.5640   8.1240   0.6571 -0.4005000 0.8660000 
1 1 1    3   19   21 o   23.700   0.2596   23.600   0.3324   23.800   0.3987 -0.2000000 0.5191000 
1 1 1    3   19   22 o   14.420   0.3001   14.540   0.3807   14.310   0.4641 0.2286000 0.6003000 
1 1 1    3   19   23 o   7.4220   0.4818   8.2710   0.5260   6.5720   0.8073 1.699000 0.9635000 
1 1 1    3   19   24 o   15.230   0.2816   15.410   0.3617   15.050   0.4317 0.3595000 0.5632000 
1 1 1    3   19   25 o   4.5620   0.6840   5.3510   0.7835   3.7730   1.1210 1.578000 1.368000 
1 1 1    3   19   26 o   7.1560   0.5346   6.7820   0.7874   7.5300   0.7233 -0.7476000 1.069000 
1 1 1    3   19   27 o   14.170   0.3327   13.740   0.4766   14.600   0.4644 -0.8699000 0.6654000 
1 1 1    3   19   28 f   8.6750   0.4530   7.7910   0.7001   9.5600   0.5751 -1.769000 0.9060000 
1 1 1    3   19   29 o   11.320   0.3706   11.100   0.5441   11.540   0.5033 -0.4453000 0.7412000 
1 1 1    3   19   30 o   18.160   0.3055   18.240   0.4408   18.070   0.4232 0.1642000 0.6111000 
1 1 1    3   19   31 o   16.600   0.3141   16.800   0.4515   16.390   0.4368 0.4093000 0.6282000 
1 1 1    3   19   32 o   6.9120   0.5858   7.3200   0.7975   6.5030   0.8583 0.8172000 1.172000 
1 1 1    3   19   33 o   8.0970   0.4831   8.2440   0.7051   7.9490   0.6608 0.2949000 0.9663000 
1 1 1    3   19   34 o   16.030   0.3220   15.980   0.4662   16.080   0.4443 -0.1012000 0.6440000 
1 1 1    3   19   35 o   9.1520   0.4492   9.1060   0.6624   9.1970   0.6068 -0.9099000E-01 0.8984000 
1 1 1    3   19   36 o   3.5510   0.8025   4.4850   1.1750   2.6170   1.0930 1.868000 1.605000 
1 1 1    3   19   37 o   7.7080   0.5291   7.8060   0.7940   7.6110   0.6994 0.1955000 1.058000 
1 1 1    3   19   38 o   17.510   0.3095   17.320   0.4513   17.690   0.4236 -0.3759000 0.6190000 
1 1 1    3   19   39 o   3.3580   0.8126   2.6940   1.1390   4.0230   1.1600 -1.329000 1.625000 
1 1 1    3   19   40 o   5.0720   0.7586   4.3440   1.2230   5.7990   0.8979 -1.454000 1.517000 
1 1 1    3   19   41 o   15.510   0.3359   15.560   0.4978   15.460   0.4512 0.1064000 0.6718000 
1 1 1    3   19   42 o   2.7080   0.7968   2.3860   1.0820   3.0300   1.1700 -0.6439000 1.594000 
1 1 1    3   19   43 o   9.9310   0.4512   9.8870   0.6679   9.9750   0.6067 -0.8771000E-01 0.9024000 
1 1 1    3   19   44 o   11.030   0.4218   11.380   0.6087   10.690   0.5841 0.6866000 0.8436000 
1 1 1    3   19   45 o   9.1380   0.4856   9.4060   0.7236   8.8690   0.6477 0.5371000 0.9711000 
1 1 1    3   19   46 o   6.5650   0.6419   7.0180   0.8797   6.1130   0.9351 0.9045000 1.284000 
1 1 1    3   19   47 o   7.0500   0.6064   7.3570   0.8652   6.7440   0.8499 0.6135000 1.213000 
1 1 1    3   19   48 o   7.6050   0.7210   7.1900   1.1700   8.0190   0.8424 -0.8297000 1.442000 
1 1 1    3   19   49 o   6.0060   0.8118   6.0830   1.3440   5.9280   0.9113 0.1542000 1.624000 
1 1 1    3   19   50 o   12.310   0.4814   11.540   0.8091   13.090   0.5220 -1.542000 0.9628000 
1 1 1    3   19   51 o   4.9070   0.8847   5.5420   1.1650   4.2720   1.3310 1.270000 1.769000 
1 1 1    3   19   52 o   8.0310   0.5920   6.9740   0.8918   9.0880   0.7788 -2.114000 1.184000 
1 1 1    3   19   53 o   4.0530   0.8784   4.8070   1.1940   3.2980   1.2890 1.509000 1.757000 
1 1 1    3   19   54 o   6.4610   0.9749   6.4610   0.9749  ?   ?       ?      ? 
1 1 1    3   19   55 o   6.3900   0.8734   5.0710   1.1710   7.7090   1.2960 -2.638000 1.747000 
1 1 1    3   19   56 o   4.5740   0.9877   4.2060   1.2430   4.9410   1.5350 -0.7355000 1.975000 
1 1 1    3   19   57 o   4.0500   0.8381   3.4570   1.2380   4.6430   1.1290 -1.186000 1.676000 
1 1 1    3   19   58 o   8.1750   0.6640   7.6050   0.7844   8.7450   1.0710 -1.141000 1.328000 
1 1 1    3   19   59 o   4.6070   0.9426   4.0520   1.5440   5.1620   1.0810 -1.110000 1.885000 
1 1 1    3   19   60 o   4.2550   0.8802   2.9250   1.3150   5.5850   1.1710 -2.660000 1.760000 
1 1 1    3   19   61 o   4.2930   0.9618   4.8970   1.4230   3.6900   1.2940 1.207000 1.924000 
1 1 1    3   19   62 o   4.9740   0.9749   3.9200   1.4220   6.0280   1.3340 -2.108000 1.950000 
1 1 1    3   19   63 o   3.5180   0.8469   3.0590   1.2760   3.9760   1.1140 -0.9169000 1.694000 
1 1 1    3   19   64 o   3.2050   0.8100   2.5790   1.0980   3.8310   1.1910 -1.252000 1.620000 
1 1 1    3   19   65 o   5.2950   0.6572   4.8400   1.0210   5.7500   0.8283 -0.9091000 1.314000 
1 1 1    3   19   66 o   6.2820   0.5550   7.0400   0.6972   5.5250   0.8638 1.515000 1.110000 
1 1 1    3   19   67 o   9.1330   0.4728   9.3780   0.7724   8.8870   0.5453 0.4910000 0.9455000 
1 1 1    3   19   68 o   4.8180   0.6396   4.2350   1.0110   5.4010   0.7839 -1.165000 1.279000 
1 1 1    3   19   69 o   6.0260   0.5118   5.7300   0.7846   6.3230   0.6572 -0.5928000 1.024000 
1 1 1    3   19   70 o   2.1340   0.6620   2.3920   1.0030   1.8750   0.8637 0.5177000 1.324000 
1 1 1    3   19   71 o   2.4350   0.7033   2.4780   1.0030   2.3920   0.9862 0.8624000E-01 1.407000 
1 1 1    3   19   72 o   2.9150   0.7219   3.3570   1.0450   2.4740   0.9961 0.8833000 1.444000 
1 1 1    3   19   73 o   2.6520   0.7000   2.2760   0.9650   3.0290   1.0140 -0.7529000 1.400000 
1 1 1    3   19   74 o   2.6560   0.7010   2.4740   0.9872   2.8380   0.9956 -0.3633000 1.402000 
1 1 1    3   19   75 o   4.3310   0.6114   5.0870   0.7579   3.5740   0.9595 1.513000 1.223000 
1 1 1    3   19   76 o   2.2180   0.6551   2.4530   0.9697   1.9820   0.8812 0.4710000 1.310000 
1 1 1    3   19   77 o   3.1220   0.6966   3.2660   0.9661   2.9770   1.0040 0.2883000 1.393000 
1 1 1    3   19   78 o   2.4670   0.6462   2.5840   0.9564   2.3500   0.8693 0.2339000 1.292000 
1 1 1    3   19   79 o   2.0890   0.6343   2.0920   0.8935   2.0870   0.9005 0.5046000E-02 1.269000 
1 1 1    3   19   80 o   4.1040   0.5567   4.6630   0.7758   3.5440   0.7987 1.119000 1.113000 
1 1 1    3   19   81 o   3.3190   0.6788   3.1840   1.1250   3.4530   0.7604 -0.2692000 1.358000 
1 1 1    3   19   82 o   3.3290   0.6183   3.6810   0.8928   2.9780   0.8555 0.7026000 1.237000 
1 1 1    3   19   83 o   3.2630   0.6056   3.8800   0.8390   2.6460   0.8736 1.234000 1.211000 
1 1 1    3   19   84 o   3.5220   0.5426   4.1080   0.6605   2.9360   0.8611 1.171000 1.085000 
1 1 1    3   19   85 o   2.0440   0.5755   1.7860   0.7662   2.3020   0.8590 -0.5160000 1.151000 
1 1 1    3   19   86 o   2.4910   0.6347   1.9400   0.8457   3.0420   0.9466 -1.102000 1.269000 
1 1 1    3   19   87 o   4.0340   0.5908   3.3900   0.9281   4.6780   0.7311 -1.289000 1.182000 
1 1 1    3   19   88 o   4.6240   0.5541   4.9340   0.7297   4.3150   0.8340 0.6182000 1.108000 
1 1 1    3   19   89 o   2.4340   0.6233   2.1480   0.8177   2.7200   0.9410 -0.5729000 1.247000 
1 1 1    3   19   90 o   1.6140   0.5335   1.6810   0.7800   1.5480   0.7280 0.1336000 1.067000 
1 1 1    3   19   91 o   2.2100   0.6218   2.0240   0.8796   2.3970   0.8792 -0.3731000 1.244000 
1 1 1    3   19   92 o   1.8320   0.5410   1.3910   0.6603   2.2730   0.8572 -0.8822000 1.082000 
1 1 1    3   21    0 o   3.7310   1.1250   3.7310   1.1250   3.7310   1.1250 0.000000 0.000000 
1 1 1    3   21    1 o   4.0580   0.7803   3.4300   1.1490   4.6850   1.0560 -1.255000 1.561000 
1 1 1    3   21    2 o   16.870   0.2769   16.960   0.3858   16.770   0.3973 0.1868000 0.5538000 
1 1 1    3   21    3 o   9.6450   0.4639   10.270   0.6036   9.0230   0.7046 1.245000 0.9278000 
1 1 1    3   21    4 o   11.060   0.4214   11.020   0.6045   11.090   0.5872 -0.6585000E-01 0.8428000 
1 1 1    3   21    5 o   11.840   0.3720   11.950   0.4601   11.730   0.5847 0.2190000 0.7440000 
1 1 1    3   21    6 o   10.570   0.5175   10.590   0.5002   10.550   0.9060 0.4504000E-01 1.035000 
1 1 1    3   21    7 o   13.630   0.3478   13.210   0.4445   14.050   0.5350 -0.8400000 0.6956000 
1 1 1    3   21    8 o   4.4340   0.7995   4.6150   1.0100   4.2520   1.2400 0.3628000 1.599000 
1 1 1    3   21    9 o   12.110   0.3693   11.840   0.4820   12.390   0.5596 -0.5412000 0.7385000 
1 1 1    3   21   10 o   9.4230   0.4355   9.7850   0.5292   9.0600   0.6918 0.7243000 0.8710000 
1 1 1    3   21   11 o   3.2890   0.8448   3.2680   1.1540   3.3100   1.2340 -0.4195000E-01 1.690000 
1 1 1    3   21   12 o   19.840   0.2872   19.770   0.3625   19.910   0.4456 -0.1322000 0.5744000 
1 1 1    3   21   13 o   20.540   0.2898   20.380   0.3670   20.700   0.4487 -0.3228000 0.5797000 
1 1 1    3   21   14 o   7.9190   0.5165   8.2940   0.6436   7.5450   0.8081 0.7495000 1.033000 
1 1 1    3   21   15 f   3.9990   0.8335   4.2870   1.0770   3.7110   1.2730 0.5757000 1.667000 
1 1 1    3   21   16 o   15.630   0.3178   15.770   0.3970   15.480   0.4964 0.2957000 0.6356000 
1 1 1    3   21   17 o   8.5550   0.4702   8.8600   0.5906   8.2490   0.7318 0.6109000 0.9404000 
1 1 1    3   21   18 o   13.910   0.3462   14.450   0.4305   13.370   0.5422 1.080000 0.6923000 
1 1 1    3   21   19 o   11.200   0.3868   11.520   0.4785   10.880   0.6078 0.6364000 0.7736000 
1 1 1    3   21   20 f   4.2820   0.8533   4.4960   1.0890   4.0670   1.3140 0.4291000 1.707000 
1 1 1    3   21   21 o   7.3920   0.5410   6.7080   0.7557   8.0760   0.7742 -1.367000 1.082000 
1 1 1    3   21   22 o   7.2950   0.5422   7.2080   0.7065   7.3820   0.8227 -0.1742000 1.084000 
1 1 1    3   21   23 o   10.920   0.3964   10.660   0.5409   11.180   0.5797 -0.5224000 0.7929000 
1 1 1    3   21   24 o   8.0820   0.4904   7.7570   0.6566   8.4060   0.7285 -0.6493000 0.9807000 
1 1 1    3   21   25 o   8.3740   0.5493   7.6990   0.8567   9.0500   0.6876 -1.351000 1.099000 
1 1 1    3   21   26 o   3.8200   0.8720   3.5320   1.1950   4.1080   1.2700 -0.5758000 1.744000 
1 1 1    3   21   27 o   10.490   0.4270   10.790   0.5284   10.180   0.6709 0.6104000 0.8539000 
1 1 1    3   21   28 o   19.120   0.2965   18.560   0.3855   19.680   0.4505 -1.119000 0.5930000 
1 1 1    3   21   29 o   11.300   0.4297   11.430   0.6133   11.170   0.6019 0.2518000 0.8593000 
1 1 1    3   21   30 o   7.1670   0.6424   6.6560   1.0110   7.6790   0.7936 -1.023000 1.285000 
1 1 1    3   21   31 o   15.630   0.3592   15.580   0.5228   15.680   0.4928 -0.1002000 0.7184000 
1 1 1    3   21   32 o   4.4780   0.8818   4.8620   1.2390   4.0940   1.2550 0.7681000 1.764000 
1 1 1    3   21   33 o   4.7070   0.8635   4.1050   1.2950   5.3090   1.1420 -1.204000 1.727000 
1 1 1    3   21   34 o   7.0570   0.8031   7.3980   1.1880   6.7160   1.0810 0.6818000 1.606000 
1 1 1    3   21   35 o   9.2920   0.6975   8.4340   1.1680   10.150   0.7622 -1.716000 1.395000 
1 1 1    3   21   36 f   6.3580   0.8879   7.1220   1.2410   5.5940   1.2700 1.528000 1.776000 
1 1 1    3   21   37 o   11.300   0.5558   11.250   0.8465   11.360   0.7205 -0.1105000 1.112000 
1 1 1    3   21   38 o   6.4040   0.7834   6.8180   0.9786   5.9890   1.2230 0.8283000 1.567000 
1 1 1    3   21   39 o   3.1850   0.8779   2.9310   1.2380   3.4390   1.2450 -0.5079000 1.756000 
1 1 1    3   21   40 o   4.5950   0.9065   4.0450   1.3090   5.1450   1.2550 -1.100000 1.813000 
1 1 1    3   21   41 o   3.7830   0.8960   3.4060   1.2980   4.1600   1.2350 -0.7541000 1.792000 
1 1 1    3   21   42 o   9.2260   0.6812   10.550   0.6258   7.9030   1.2100 2.646000 1.362000 
1 1 1    3   21   43 o   6.5090   0.8345   7.5680   0.7936   5.4500   1.4680 2.118000 1.669000 
1 1 1    3   21   44 o   4.1480   1.0550   4.5540   1.5020   3.7430   1.4820 0.8113000 2.110000 
1 1 1    3   21   45 o   5.2040   0.9873   4.7190   1.4790   5.6890   1.3080 -0.9702000 1.975000 
1 1 1    3   21   46 o   3.0890   0.8886   3.7690   1.4410   2.4090   1.0400 1.360000 1.777000 
1 1 1    3   21   47 o   11.970   0.5002   11.690   0.7871   12.240   0.6174 -0.5574000 1.000000 
1 1 1    3   21   48 o   5.7550   0.7133   5.0230   1.2130   6.4870   0.7505 -1.465000 1.427000 
1 1 1    3   21   49 o   8.4200   0.4761   8.5040   0.6969   8.3360   0.6488 0.1681000 0.9522000 
1 1 1    3   21   50 o   2.4490   0.7382   3.0170   1.1780   1.8810   0.8907 1.136000 1.476000 
1 1 1    3   21   51 o   2.7690   0.7582   2.2440   1.0210   3.2930   1.1210 -1.050000 1.516000 
1 1 1    3   21   52 o   6.6930   0.5377   7.5760   0.6888   5.8100   0.8259 1.766000 1.075000 
1 1 1    3   21   53 o   3.7660   0.7863   3.2530   1.1520   4.2780   1.0700 -1.025000 1.573000 
1 1 1    3   21   54 o   3.7880   0.8108   3.8140   1.1710   3.7630   1.1210 0.5085000E-01 1.622000 
1 1 1    3   21   55 o   4.3220   0.7571   4.2560   1.1060   4.3890   1.0340 -0.1334000 1.514000 
1 1 1    3   21   56 o   9.0150   0.3907   9.3670   0.5327   8.6620   0.5717 0.7050000 0.7814000 
1 1 1    3   21   57 o   4.5670   0.6664   5.7130   0.7417   3.4220   1.1070 2.291000 1.333000 
1 1 1    3   21   58 o   2.2780   0.6809   2.3980   0.9817   2.1590   0.9436 0.2391000 1.362000 
1 1 1    3   21   59 o   3.2820   0.7064   3.9740   0.9636   2.5910   1.0330 1.382000 1.413000 
1 1 1    3   21   60 o   2.4110   0.6685   3.1320   1.0690   1.6900   0.8027 1.442000 1.337000 
1 1 1    3   21   61 o   3.5650   0.5697   1.8890   0.8673   5.2420   0.7388 -3.353000 1.139000 
1 1 1    3   21   62 o   6.4180   0.4763   6.3190   0.6711   6.5160   0.6760 -0.1973000 0.9525000 
1 1 1    3   21   63 o   2.9500   0.7955   2.7550   1.0710   3.1440   1.1770 -0.3884000 1.591000 
1 1 1    3   21   64 o   3.1250   0.7698   2.1970   0.9558   4.0520   1.2070 -1.855000 1.540000 
1 1 1    3   21   65 o   2.5060   0.6487   1.6330   0.7866   3.3780   1.0320 -1.745000 1.297000 
1 1 1    3   21   66 o   2.2280   0.6943   2.3430   1.0460   2.1120   0.9134 0.2309000 1.389000 
1 1 1    3   21   67 o   3.6980   0.6666   4.7180   0.8794   2.6780   1.0020 2.040000 1.333000 
1 1 1    3   21   68 o   2.5700   0.6872   2.8530   1.0100   2.2860   0.9321 0.5677000 1.374000 
1 1 1    3   21   69 o   2.3240   0.6659   2.3980   0.9568   2.2490   0.9265 0.1493000 1.332000 
1 1 1    3   21   70 o   2.7520   0.7020   2.9180   0.9917   2.5870   0.9939 0.3312000 1.404000 
1 1 1    3   21   71 o   2.7750   0.6983   2.9000   1.0030   2.6500   0.9713 0.2497000 1.397000 
1 1 1    3   21   72 o   3.3520   0.6894   3.1070   0.9940   3.5980   0.9554 -0.4906000 1.379000 
1 1 1    3   21   73 o   2.5820   0.6904   2.1630   0.9643   3.0000   0.9883 -0.8368000 1.381000 
1 1 1    3   21   74 o   4.3500   0.6669   5.3540   0.8729   3.3450   1.0080 2.009000 1.334000 
1 1 1    3   21   75 o   2.2650   0.6510   1.9010   0.8543   2.6290   0.9825 -0.7273000 1.302000 
1 1 1    3   21   76 o   2.9890   0.6833   3.3020   0.9614   2.6760   0.9713 0.6261000 1.367000 
1 1 1    3   21   77 o   2.1670   0.6325   2.5210   0.9436   1.8130   0.8427 0.7076000 1.265000 
1 1 1    3   21   78 o   3.1170   0.8109   2.8990   0.9770   3.3350   1.2940 -0.4365000 1.622000 
1 1 1    3   21   79 o   3.0840   0.9687   3.0840   0.9687  ?   ?       ?      ? 
1 1 1    3   21   80 o   3.9600   0.8420   3.9600   0.8420  ?   ?       ?      ? 
1 1 1    3   21   81 o   2.2930   0.6832   2.4010   0.9398   2.1860   0.9918 0.2143000 1.366000 
1 1 1    3   21   82 o   2.8900   0.6960   2.6700   0.9503   3.1100   1.0170 -0.4396000 1.392000 
1 1 1    3   21   83 o   2.4210   0.6295   1.6840   0.7892   3.1590   0.9808 -1.475000 1.259000 
1 1 1    3   21   84 o   2.2470   0.6286   2.4510   0.9652   2.0430   0.8055 0.4078000 1.257000 
1 1 1    3   21   85 o   2.9650   0.7444   3.3490   1.2130   2.5810   0.8627 0.7683000 1.489000 
1 1 1    3   23    0 o   2.4330   1.0650   2.4330   1.0650   2.4330   1.0650 0.000000 0.000000 
1 1 1    3   23    1 o   6.7870   0.5450   6.6570   0.7549   6.9170   0.7863 -0.2603000 1.090000 
1 1 1    3   23    2 o   3.7830   0.8494   3.1420   1.1400   4.4240   1.2590 -1.282000 1.699000 
1 1 1    3   23    3 o   4.9080   0.7578   4.3320   1.0870   5.4850   1.0560 -1.152000 1.516000 
1 1 1    3   23    4 o   14.680   0.3346   14.530   0.4471   14.830   0.4979 -0.3064000 0.6691000 
1 1 1    3   23    5 o   8.0010   0.5104   7.9780   0.6935   8.0230   0.7492 -0.4546000E-01 1.021000 
1 1 1    3   23    6 o   4.9350   0.7718   6.1470   0.7839   3.7230   1.3300 2.423000 1.544000 
1 1 1    3   23    7 o   3.4260   0.8952   3.2470   1.2040   3.6050   1.3250 -0.3577000 1.790000 
1 1 1    3   23    8 o   3.5980   0.8725   4.2320   1.2550   2.9650   1.2120 1.267000 1.745000 
1 1 1    3   23    9 o   8.4920   0.6538   7.6350   0.7136   9.3490   1.0960 -1.713000 1.308000 
1 1 1    3   23   10 o   5.8280   0.8915   4.8570   1.0770   6.7990   1.4210 -1.942000 1.783000 
1 1 1    3   23   11 o   2.9360   0.8062   3.4170   1.1730   2.4550   1.1060 0.9616000 1.612000 
1 1 1    3   23   12 f   8.2980   0.4781   8.2990   0.6056   8.2980   0.7399 0.6552000E-03 0.9561000 
1 1 1    3   23   13 o   15.060   0.3251   14.690   0.4317   15.420   0.4863 -0.7282000 0.6502000 
1 1 1    3   23   14 f   5.1540   0.7737   3.8940   1.2000   6.4140   0.9766 -2.519000 1.547000 
1 1 1    3   23   15 o   5.6220   0.6680   5.9560   0.8717   5.2890   1.0120 0.6671000 1.336000 
1 1 1    3   23   16 o   6.6650   0.7197   5.5720   1.1170   7.7580   0.9078 -2.186000 1.439000 
1 1 1    3   23   17 o   8.2490   0.5986   8.3630   0.8058   8.1340   0.8854 0.2286000 1.197000 
1 1 1    3   23   18 o   5.6950   0.7779   6.3480   0.9609   5.0410   1.2240 1.307000 1.556000 
1 1 1    3   23   19 o   3.2050   0.8620   2.6460   1.1410   3.7630   1.2930 -1.117000 1.724000 
1 1 1    3   23   20 o   6.3050   0.6607   6.0350   0.9291   6.5760   0.9398 -0.5413000 1.321000 
1 1 1    3   23   21 o   7.4550   0.6150   6.4410   0.9818   8.4700   0.7407 -2.029000 1.230000 
1 1 1    3   23   22 o   3.4340   0.8817   3.6090   1.2660   3.2590   1.2270 0.3493000 1.763000 
1 1 1    3   23   23 o   5.8370   0.6957   5.6920   1.0230   5.9820   0.9433 -0.2903000 1.391000 
1 1 1    3   23   24 o   5.9360   0.6654   6.2710   0.8553   5.6020   1.0200 0.6688000 1.331000 
1 1 1    3   23   25 o   3.3940   0.8305   3.7310   1.1690   3.0580   1.1800 0.6734000 1.661000 
1 1 1    3   23   26 o   5.6960   0.6432   5.4030   0.8887   5.9900   0.9301 -0.5879000 1.286000 
1 1 1    3   23   27 o   5.6080   0.8305   5.7470   0.8613   5.4680   1.4200 0.2795000 1.661000 
1 1 1    3   23   28 o   3.2130   0.7607   3.9720   0.9884   2.4540   1.1570 1.518000 1.521000 
1 1 1    3   23   29 o   3.9370   0.9462   3.1720   1.0580   4.7010   1.5690 -1.529000 1.892000 
1 1 1    3   23   30 o   6.6400   0.7704   7.1900   0.5679   6.0890   1.4320 1.101000 1.541000 
1 1 1    3   23   31 o   3.9350   0.7842   3.3580   1.0180   4.5110   1.1930 -1.153000 1.568000 
1 1 1    3   23   32 o   2.9860   0.7747   2.8760   1.0190   3.0950   1.1670 -0.2190000 1.549000 
1 1 1    3   23   33 f   6.5650   0.5728   6.2130   0.8537   6.9160   0.7641 -0.7030000 1.146000 
1 1 1    3   23   34 o   3.8770   0.8009   4.1190   1.0840   3.6350   1.1790 0.4838000 1.602000 
1 1 1    3   23   35 o   3.3690   0.7686   2.6880   1.0670   4.0500   1.1060 -1.362000 1.537000 
1 1 1    3   23   36 o   5.3890   0.6048   5.6270   0.8260   5.1510   0.8836 0.4761000 1.210000 
1 1 1    3   23   37 o   6.1070   0.5675   4.9970   0.9420   7.2160   0.6330 -2.219000 1.135000 
1 1 1    3   23   38 o   2.0300   0.6620   2.1070   0.9694   1.9530   0.9017 0.1532000 1.324000 
1 1 1    3   23   39 o   5.3470   0.6045   5.2270   0.8943   5.4680   0.8134 -0.2408000 1.209000 
1 1 1    3   23   40 o   2.4560   0.7259   2.6250   1.0630   2.2870   0.9883 0.3380000 1.452000 
1 1 1    3   23   41 o   2.9140   0.7569   2.4300   1.0200   3.3990   1.1180 -0.9684000 1.514000 
1 1 1    3   23   42 o   2.7790   0.7109   2.1150   0.9428   3.4430   1.0640 -1.329000 1.422000 
1 1 1    3   23   43 o   2.5980   0.7165   2.8780   1.0490   2.3170   0.9765 0.5615000 1.433000 
1 1 1    3   23   44 o   3.2170   0.7328   2.7200   1.0150   3.7150   1.0580 -0.9952000 1.466000 
1 1 1    3   23   45 o   2.5220   0.6962   2.2590   0.9401   2.7860   1.0270 -0.5271000 1.392000 
1 1 1    3   23   46 o   2.2370   0.6648   1.9360   0.8629   2.5390   1.0120 -0.6038000 1.330000 
1 1 1    3   23   47 o   2.2800   0.6317   1.5810   0.7548   2.9780   1.0130 -1.397000 1.263000 
1 1 1    3   23   48 o   2.4190   0.6867   2.0140   0.8873   2.8240   1.0480 -0.8098000 1.373000 
1 1 1    3   23   49 o   2.4750   0.6274   3.2580   0.9613   1.6930   0.8066 1.565000 1.255000 
1 1 1    3   23   50 o   3.0880   0.6683   2.0370   0.8880   4.1390   0.9990 -2.102000 1.337000 
1 1 1    3   23   51 o   2.8820   0.7205   3.0580   1.0210   2.7050   1.0170 0.3533000 1.441000 
1 1 1    3   23   52 o   5.8540   0.5022   6.0520   0.6163   5.6550   0.7930 0.3972000 1.004000 
1 1 1    3   23   53 o   2.8770   0.7090   3.2170   0.9968   2.5370   1.0080 0.6801000 1.418000 
1 1 1    3   23   54 o   3.1930   0.7357   2.7530   1.0250   3.6330   1.0560 -0.8801000 1.471000 
1 1 1    3   23   55 o   4.2600   0.6413   3.6430   0.9448   4.8770   0.8673 -1.234000 1.283000 
1 1 1    3   23   56 o   3.5060   0.6721   2.6690   0.9840   4.3430   0.9157 -1.674000 1.344000 
1 1 1    3   23   57 o   3.8350   0.6295   2.5020   0.9584   5.1690   0.8163 -2.668000 1.259000 
1 1 1    3   23   58 o   2.5970   0.6825   2.9460   0.9926   2.2480   0.9370 0.6975000 1.365000 
1 1 1    3   23   59 o   2.2240   0.6456   2.2010   0.9082   2.2480   0.9177 -0.4643000E-01 1.291000 
1 1 1    3   23   60 o   2.5320   0.6862   2.3180   0.9415   2.7460   0.9985 -0.4280000 1.372000 
1 1 1    3   23   61 o   2.6190   0.6832   2.6720   0.9720   2.5660   0.9603 0.1063000 1.366000 
1 1 1    3   23   62 o   2.6950   0.7260   2.9830   1.1020   2.4060   0.9449 0.5766000 1.452000 
1 1 1    3   23   63 o   2.3350   0.6606   1.8710   0.8849   2.8000   0.9810 -0.9285000 1.321000 
1 1 1    3   23   64 o   2.2600   0.6905   2.2840   1.0160   2.2370   0.9358 0.4660000E-01 1.381000 
1 1 1    3   23   65 o   2.0080   0.6119   2.5240   0.9883   1.4910   0.7217 1.033000 1.224000 
1 1 1    3   23   66 o   3.1960   0.7226   3.5800   0.9389   2.8130   1.0990 0.7671000 1.445000 
1 1 1    3   23   67 f   2.3820   0.6944   2.2410   0.9140   2.5240   1.0460 -0.2832000 1.389000 
1 1 1    3   23   68 o   3.2870   0.7405   2.2430   0.9246   4.3300   1.1570 -2.087000 1.481000 
1 1 1    3   23   69 o   3.2810   1.2030   3.2810   1.2030  ?   ?       ?      ? 
1 1 1    3   23   70 o   2.4190   0.7171   1.4070   0.6918   3.4300   1.2560 -2.023000 1.434000 
1 1 1    3   23   71 o   2.1880   0.6770   2.2560   0.9272   2.1190   0.9866 0.1371000 1.354000 
1 1 1    3   23   72 o   1.7560   0.5728   1.6250   0.7686   1.8860   0.8495 -0.2614000 1.146000 
1 1 1    3   23   73 o   3.6270   0.6696   3.8210   0.9366   3.4340   0.9572 0.3867000 1.339000 
1 1 1    3   23   74 o   3.1590   0.8081   3.4530   1.2950   2.8650   0.9672 0.5883000 1.616000 
1 1 1    3   23   75 o   2.9450   0.7732   2.7410   1.1810   3.1490   0.9983 -0.4086000 1.546000 
1 1 1    3   23   76 o   3.1670   0.7285   2.4920   1.1170   3.8420   0.9358 -1.350000 1.457000 
1 1 1    3   23   77 o   2.7050   0.6708   2.0650   0.8950   3.3440   0.9993 -1.278000 1.342000 
1 1 1    3   25    0 o   4.5640   0.8194   4.5640   0.8194   4.5640   0.8194 0.000000 0.000000 
1 1 1    3   25    1 o   3.0080   0.7026   2.3440   0.8744   3.6720   1.1000 -1.327000 1.405000 
1 1 1    3   25    2 o   4.4550   0.6218   5.0680   0.5958   3.8420   1.0920 1.227000 1.244000 
1 1 1    3   25    3 o   2.1000   0.6463   1.6360   0.7561   2.5650   1.0480 -0.9291000 1.293000 
1 1 1    3   25    4 o   7.5620   0.4135   8.3660   0.4105   6.7570   0.7181 1.609000 0.8271000 
1 1 1    3   25    5 o   2.9090   0.7084   2.2610   0.8895   3.5570   1.1030 -1.296000 1.417000 
1 1 1    3   25    6 o   5.6570   0.5353   6.2980   0.5085   5.0160   0.9421 1.282000 1.071000 
1 1 1    3   25    7 o   3.2690   0.7183   3.7640   0.9613   2.7740   1.0680 0.9904000 1.437000 
1 1 1    3   25    8 o   3.0030   0.6380   3.7090   0.8100   2.2970   0.9859 1.412000 1.276000 
1 1 1    3   25    9 o   7.0820   0.3682   7.6290   0.4350   6.5360   0.5943 1.093000 0.7364000 
1 1 1    3   25   10 o   2.3150   0.6522   2.3110   0.8935   2.3200   0.9503 -0.9156000E-02 1.304000 
1 1 1    3   25   11 o   3.6270   0.6777   4.0160   0.9241   3.2380   0.9914 0.7777000 1.355000 
1 1 1    3   25   12 o   3.6370   0.5908   4.6910   0.6561   2.5830   0.9827 2.108000 1.182000 
1 1 1    3   25   13 o   2.3940   0.6683   1.8450   0.8010   2.9420   1.0700 -1.098000 1.337000 
1 1 1    3   25   14 o   3.4370   0.6886   3.4240   0.8493   3.4490   1.0840 -0.2541000E-01 1.377000 
1 1 1    3   25   15 o   4.1660   0.5624   3.6270   0.8244   4.7040   0.7651 -1.077000 1.125000 
1 1 1    3   25   16 o   2.8280   0.6466   3.1510   0.8767   2.5050   0.9506 0.6455000 1.293000 
1 1 1    3   25   17 o   1.8420   0.5701   1.7150   0.7713   1.9700   0.8397 -0.2555000 1.140000 
1 1 1    3   25   18 o   2.7660   0.6245   3.0620   0.8726   2.4710   0.8936 0.5909000 1.249000 
1 1 1    3   25   19 o   1.9810   0.6114   1.8570   0.7996   2.1040   0.9251 -0.2469000 1.223000 
1 1 1    3   25   20 o   6.0060   0.4220   5.7040   0.5273   6.3070   0.6589 -0.6031000 0.8439000 
1 1 1    3   25   21 o   3.7100   0.6276   4.0190   0.7355   3.4010   1.0170 0.6182000 1.255000 
1 1 1    3   25   22 o   2.3000   0.6522   1.7620   0.7845   2.8380   1.0420 -1.076000 1.304000 
1 1 1    3   25   23 o   6.8120   0.3792   6.6610   0.4677   6.9630   0.5970 -0.3012000 0.7583000 
1 1 1    3   25   24 o   3.0370   0.6485   3.2350   0.8372   2.8380   0.9907 0.3971000 1.297000 
1 1 1    3   25   25 o   2.6360   0.6496   2.7020   0.8659   2.5700   0.9684 0.1321000 1.299000 
1 1 1    3   25   26 o   2.2170   0.6336   2.1500   0.8408   2.2850   0.9480 -0.1350000 1.267000 
1 1 1    3   25   27 o   2.0900   0.6146   1.5960   0.7371   2.5830   0.9837 -0.9862000 1.229000 
1 1 1    3   25   28 o   5.0800   0.4532   4.6030   0.6294   5.5570   0.6522 -0.9533000 0.9063000 
1 1 1    3   25   29 o   3.4410   0.6345   2.6780   0.8877   4.2050   0.9070 -1.527000 1.269000 
1 1 1    3   25   30 o   3.5310   0.6408   3.2630   0.8349   3.8000   0.9723 -0.5364000 1.282000 
1 1 1    3   25   31 o   2.8760   0.6612   2.9830   0.8499   2.7700   1.0130 0.2130000 1.322000 
1 1 1    3   25   32 o   2.5390   0.5479   3.4210   0.7706   1.6580   0.7790 1.764000 1.096000 
1 1 1    3   25   33 o   1.8120   0.5517   2.1490   0.8391   1.4740   0.7165 0.6751000 1.103000 
1 1 1    3   25   34 f   3.8930   0.5965   3.4500   0.7865   4.3370   0.8970 -0.8870000 1.193000 
1 1 1    3   25   35 o   3.6040   0.6013   3.0020   0.8401   4.2070   0.8606 -1.205000 1.203000 
1 1 1    3   25   36 o   4.5160   0.5727   3.1130   0.9523   5.9180   0.6364 -2.805000 1.145000 
1 1 1    3   25   37 o   2.2190   0.6364   1.9270   0.8473   2.5100   0.9499 -0.5829000 1.273000 
1 1 1    3   25   38 o   2.0350   0.6106   2.3700   0.9235   1.7010   0.7989 0.6691000 1.221000 
1 1 1    3   25   39 o   2.8260   0.7063   2.9350   0.9918   2.7160   1.0060 0.2196000 1.413000 
1 1 1    3   25   40 o   3.8030   0.6269   4.3460   0.7856   3.2600   0.9771 1.086000 1.254000 
1 1 1    3   25   41 o   4.5860   0.5656   4.4870   0.7796   4.6860   0.8197 -0.1993000 1.131000 
1 1 1    3   25   42 o   2.3960   0.6708   2.3610   0.9284   2.4300   0.9684 -0.6961000E-01 1.342000 
1 1 1    3   25   43 o   3.7900   0.6552   3.3700   0.9401   4.2090   0.9129 -0.8394000 1.310000 
1 1 1    3   25   44 o   2.5330   0.6665   2.8340   0.9574   2.2310   0.9276 0.6033000 1.333000 
1 1 1    3   25   45 o   2.9080   0.6590   3.6540   0.9318   2.1620   0.9322 1.492000 1.318000 
1 1 1    3   25   46 o   2.4000   0.6770   2.5320   0.9690   2.2670   0.9457 0.2658000 1.354000 
1 1 1    3   25   47 o   2.1860   0.6516   2.1160   0.8918   2.2560   0.9503 -0.1402000 1.303000 
1 1 1    3   25   48 o   2.1840   0.6342   2.6940   0.9901   1.6750   0.7927 1.019000 1.268000 
1 1 1    3   25   49 o   2.7250   0.7052   2.6720   0.9653   2.7780   1.0280 -0.1061000 1.410000 
1 1 1    3   25   50 o   2.2190   0.6707   2.5400   1.0340   1.8990   0.8546 0.6418000 1.341000 
1 1 1    3   25   51 o   3.0910   0.7719   3.2850   1.1730   2.8970   1.0030 0.3873000 1.544000 
1 1 1    3   25   52 o   3.4180   0.8079   3.4830   1.1340   3.3520   1.1510 0.1308000 1.616000 
1 1 1    3   25   53 o   2.7020   0.7535   2.9290   1.0940   2.4760   1.0360 0.4535000 1.507000 
1 1 1    3   25   54 o   2.4440   0.7070   1.9280   0.8534   2.9590   1.1270 -1.031000 1.414000 
1 1 1    3   25   55 o   2.7900   0.7506   2.5530   0.9951   3.0270   1.1240 -0.4736000 1.501000 
1 1 1    3   25   56 o   2.7830   0.6963   2.8330   0.9770   2.7320   0.9923 0.1009000 1.393000 
1 1 1    3   25   57 o   2.5480   0.6715   3.1400   0.9709   1.9560   0.9279 1.184000 1.343000 
1 1 1    3   25   58 o   2.9880   0.7913   2.7100   0.9628   3.2670   1.2560 -0.5568000 1.583000 
1 1 1    3   25   59 o   2.6830   0.7500   2.0910   0.9088   3.2740   1.1930 -1.183000 1.500000 
1 1 1    3   25   60 o   3.4360   0.8072   3.6780   1.2560   3.1950   1.0140 0.4836000 1.614000 
1 1 1    3   25   61 o   2.0710   0.6659   2.4740   1.0720   1.6690   0.7902 0.8053000 1.332000 
1 1 1    3   25   62 o   2.1950   0.6809   2.1710   0.9921   2.2200   0.9328 -0.4930000E-01 1.362000 
1 1 1    3   25   63 o   2.5840   0.7400   2.8550   1.1470   2.3130   0.9356 0.5414000 1.480000 
1 1 1    3   25   64 o   3.1530   0.6589   2.3860   0.9517   3.9190   0.9117 -1.533000 1.318000 
1 1 1    3   25   65 o   2.2240   0.6132   1.5770   0.7525   2.8710   0.9683 -1.294000 1.226000 
1 1 1    3   25   66 o   2.2200   0.6605   2.1580   0.9188   2.2820   0.9492 -0.1241000 1.321000 
1 1 1    3   25   67 o   3.0550   0.6932   3.2900   0.9607   2.8200   0.9996 0.4703000 1.386000 
1 1 1    3   25   68 o   1.8910   0.6088   1.7920   0.8345   1.9900   0.8868 -0.1979000 1.218000 
1 1 1    3   27    0 o   2.8460   0.9597   2.8460   0.9597   2.8460   0.9597 0.000000 0.000000 
1 1 1    3   27    1 o   2.3680   0.6378   2.9690   0.9936   1.7670   0.8000 1.202000 1.276000 
1 1 1    3   27    2 o   2.7670   0.6510   2.1640   0.9169   3.3700   0.9245 -1.206000 1.302000 
1 1 1    3   27    3 o   3.5620   0.6622   3.7780   0.9081   3.3470   0.9641 0.4312000 1.324000 
1 1 1    3   27    4 o   2.9690   0.6505   3.3480   0.8428   2.5900   0.9910 0.7571000 1.301000 
1 1 1    3   27    5 o   5.4770   0.4499   5.5490   0.5425   5.4040   0.7178 0.1454000 0.8997000 
1 1 1    3   27    6 o   2.3780   0.6348   2.0720   0.8331   2.6850   0.9581 -0.6137000 1.270000 
1 1 1    3   27    7 o   2.4900   0.5877   1.6470   0.7425   3.3320   0.9112 -1.685000 1.175000 
1 1 1    3   27    8 o   1.7110   0.5508   1.6020   0.7360   1.8200   0.8195 -0.2186000 1.102000 
1 1 1    3   27    9 o   2.7070   0.6533   2.7250   0.9081   2.6890   0.9394 0.3621000E-01 1.307000 
1 1 1    3   27   10 o   2.6370   0.6461   2.9330   0.8691   2.3400   0.9562 0.5930000 1.292000 
1 1 1    3   27   11 o   1.8310   0.5733   1.9370   0.8137   1.7250   0.8080 0.2116000 1.147000 
1 1 1    3   27   12 o   3.7010   0.5917   4.1070   0.6847   3.2950   0.9652 0.8122000 1.183000 
1 1 1    3   27   13 o   2.3930   0.6287   2.5900   0.8806   2.1960   0.8975 0.3945000 1.257000 
1 1 1    3   27   14 o   2.5090   0.6438   2.3040   0.8673   2.7150   0.9517 -0.4111000 1.288000 
1 1 1    3   27   15 o   3.5850   0.6646   4.0680   0.8570   3.1020   1.0160 0.9654000 1.329000 
1 1 1    3   27   16 o   3.9160   0.6106   3.4560   0.8614   4.3770   0.8656 -0.9211000 1.221000 
1 1 1    3   27   17 o   2.9360   0.7050   2.9510   0.8776   2.9210   1.1030 0.3095000E-01 1.410000 
1 1 1    3   27   18 o   1.7300   0.5718   1.6260   0.7389   1.8330   0.8727 -0.2065000 1.144000 
1 1 1    3   27   19 o   2.4960   0.6173   2.8640   0.8948   2.1280   0.8507 0.7367000 1.235000 
1 1 1    3   27   20 o   1.5930   0.5215   1.2870   0.6265   1.8990   0.8339 -0.6118000 1.043000 
1 1 1    3   27   21 f   2.7770   0.6514   2.7230   0.8637   2.8310   0.9755 -0.1088000 1.303000 
1 1 1    3   27   22 o   2.0800   0.6048   2.0510   0.8610   2.1090   0.8494 -0.5877000E-01 1.210000 
1 1 1    3   27   23 o   4.0340   0.5846   3.3320   0.8514   4.7360   0.8014 -1.405000 1.169000 
1 1 1    3   27   24 o   2.2060   0.6274   2.3230   0.8671   2.0890   0.9070 0.2339000 1.255000 
1 1 1    3   27   25 o   1.7620   0.5613   1.8650   0.8066   1.6590   0.7809 0.2057000 1.123000 
1 1 1    3   27   26 o   2.0150   0.6083   1.9760   0.8199   2.0530   0.8987 -0.7662000E-01 1.217000 
1 1 1    3   27   27 o   1.5720   0.5202   1.5070   0.7005   1.6380   0.7692 -0.1315000 1.040000 
1 1 1    3   27   28 o   2.0060   0.6120   1.9820   0.8371   2.0300   0.8930 -0.4816000E-01 1.224000 
1 1 1    3   27   29 o   1.8890   0.5907   1.6630   0.7463   2.1160   0.9157 -0.4525000 1.181000 
1 1 1    3   27   30 o   3.0140   0.6213   3.5020   0.7785   2.5270   0.9686 0.9749000 1.243000 
1 1 1    3   27   31 o   2.1060   0.6468   1.5090   0.7029   2.7030   1.0860 -1.193000 1.294000 
1 1 1    3   27   32 f   2.9250   0.7079   2.0310   0.8157   3.8190   1.1570 -1.789000 1.416000 
1 1 1    3   27   33 o   2.3890   0.6895   1.9150   0.8132   2.8630   1.1140 -0.9480000 1.379000 
1 1 1    3   27   34 o   2.7510   0.7255   2.4560   0.9309   3.0450   1.1130 -0.5893000 1.451000 
1 1 1    3   27   35 o   2.8380   0.7268   2.9140   0.9359   2.7620   1.1120 0.1517000 1.454000 
1 1 1    3   27   36 o   2.2200   0.6711   1.6210   0.7563   2.8190   1.1090 -1.199000 1.342000 
1 1 1    3   27   37 o   2.1850   0.6169   2.5560   0.9148   1.8140   0.8279 0.7424000 1.234000 
1 1 1    3   27   38 o   2.0800   0.6311   1.9120   0.8382   2.2480   0.9437 -0.3356000 1.262000 
1 1 1    3   27   39 o   2.1440   0.6179   2.0050   0.8127   2.2820   0.9311 -0.2768000 1.236000 
1 1 1    3   27   40 o   2.0780   0.6179   1.8970   0.8047   2.2580   0.9380 -0.3616000 1.236000 
1 1 1    3   27   41 o   2.4360   0.6669   2.0690   0.8892   2.8040   0.9941 -0.7346000 1.334000 
1 1 1    3   27   42 o   2.9530   0.7692   2.7210   1.1660   3.1850   1.0040 -0.4641000 1.538000 
1 1 1    3   27   43 o   2.7970   0.8098   2.8820   1.1610   2.7130   1.1290 0.1690000 1.620000 
1 1 1    3   27   44 o   3.0230   0.7651   3.9540   1.1800   2.0930   0.9739 1.861000 1.530000 
1 1 1    3   27   45 o   3.0890   0.8459   2.5360   1.1250   3.6410   1.2640 -1.105000 1.692000 
1 1 1    3   27   46 f   3.0030   0.8059   3.5690   1.2130   2.4370   1.0610 1.132000 1.612000 
1 1 1    3   27   47 o   3.3810   0.6858   3.8690   0.9363   2.8920   1.0020 0.9767000 1.372000 
1 1 1    3   27   48 o   3.6140   0.6614   4.4130   0.8741   2.8150   0.9929 1.597000 1.323000 
1 1 1    3   27   49 o   2.3300   0.6528   2.8360   1.0070   1.8250   0.8313 1.011000 1.306000 
1 1 1    3   27   50 o   2.2850   0.6696   2.4260   0.9601   2.1440   0.9336 0.2817000 1.339000 
1 1 1    3   27   51 o   3.0830   0.6977   2.9920   0.9827   3.1730   0.9907 -0.1802000 1.395000 
1 1 1    3   27   52 o   1.9950   0.6202   2.0170   0.8877   1.9720   0.8663 0.4453000E-01 1.240000 
1 1 1    3   27   53 o   2.9420   0.6971   3.2950   0.9757   2.5880   0.9959 0.7072000 1.394000 
1 1 1    3   27   54 o   2.5020   0.6763   2.4900   0.9548   2.5140   0.9582 -0.2393000E-01 1.353000 
1 1 1    3   27   55 o   2.1760   0.6355   2.4990   0.9504   1.8540   0.8441 0.6458000 1.271000 
1 1 1    3   27   56 o   2.8180   1.1640  ?   ?    2.8180   1.1640      ?      ? 
1 1 1    3   29    0 o   3.0820   0.9770   3.0820   0.9770   3.0820   0.9770 0.000000 0.000000 
1 1 1    3   29    1 o   1.8540   0.5870   1.7770   0.8051   1.9300   0.8546 -0.1529000 1.174000 
1 1 1    3   29    2 o   2.5490   0.6701   2.2040   0.9175   2.8940   0.9768 -0.6896000 1.340000 
1 1 1    3   29    3 o   2.3360   0.6298   1.7480   0.8059   2.9240   0.9680 -1.176000 1.260000 
1 1 1    3   29    4 o   2.3730   0.6602   2.4070   0.9403   2.3390   0.9269 0.6819000E-01 1.320000 
1 1 1    3   29    5 o   2.3570   0.6270   2.8570   0.9309   1.8570   0.8401 1.000000 1.254000 
1 1 1    3   29    6 o   2.0190   0.5990   1.8840   0.8056   2.1540   0.8867 -0.2696000 1.198000 
1 1 1    3   29    7 o   2.4990   0.6102   3.0380   0.8651   1.9600   0.8609 1.078000 1.220000 
1 1 1    3   29    8 o   2.0400   0.6115   1.9380   0.8218   2.1410   0.9057 -0.2032000 1.223000 
1 1 1    3   29    9 o   2.4410   0.6352   2.4580   0.8700   2.4240   0.9258 0.3346000E-01 1.270000 
1 1 1    3   29   10 o   1.9420   0.5879   1.5160   0.7092   2.3690   0.9379 -0.8535000 1.176000 
1 1 1    3   29   11 o   1.7480   0.5591   2.1560   0.9038   1.3400   0.6584 0.8159000 1.118000 
1 1 1    3   29   12 o   2.4350   0.6828   2.9860   1.0720   1.8840   0.8465 1.102000 1.366000 
1 1 1    3   29   13 o   2.2310   0.6802   2.2940   1.0110   2.1680   0.9109 0.1253000 1.360000 
1 1 1    3   29   14 o   2.2640   0.6809   2.2720   1.0030   2.2550   0.9212 0.1663000E-01 1.362000 
1 1 1    3   29   15 o   3.6860   0.7260   3.7750   1.0880   3.5960   0.9616 0.1788000 1.452000 
1 1 1    3   29   16 o   2.4870   0.6859   3.0970   1.0780   1.8770   0.8484 1.219000 1.372000 
1 1 1    3   29   17 o   2.8720   0.7696   3.4370   1.1620   2.3060   1.0100 1.130000 1.539000 
1 1 1    3   29   18 o   1.9680   0.6309   2.1410   0.9503   1.7950   0.8301 0.3459000 1.262000 
1 1 1    3   29   19 o   1.6530   0.5594   1.7780   0.8414   1.5270   0.7374 0.2519000 1.119000 
1 1 1    3   29   20 o   1.8910   0.5947   2.1420   0.9056   1.6410   0.7710 0.5011000 1.189000 
1 1 1    3   29   21 o   2.5440   0.7211   2.5670   0.9761   2.5200   1.0620 0.4650000E-01 1.442000 
1 1 1    3   29   22 o   2.1310   0.5597   2.8200   0.8772   1.4430   0.6953 1.377000 1.119000 
1 1 1    3   29   23 o   2.5090   0.6148   2.8100   0.8699   2.2070   0.8691 0.6031000 1.230000 
1 1 1    3   29   24 o   2.1350   0.6090   2.3860   0.8742   1.8850   0.8480 0.5006000 1.218000 
1 1 1    3   29   25 o   1.6600   0.5431   1.6460   0.7442   1.6740   0.7912 -0.2750000E-01 1.086000 
1 1 1    3   29   26 o   2.4050   0.6396   2.4430   0.8667   2.3660   0.9409 0.7734000E-01 1.279000 
1 1 1    3   29   27 o   2.1170   0.6548   2.0330   0.8250   2.2020   1.0170 -0.1685000 1.310000 
1 1 1    3   29   28 o   3.6650   0.7181   2.7100   0.8802   4.6200   1.1350 -1.910000 1.436000 
1 1 1    3   29   29 o   1.8580   0.5908   1.4370   0.6806   2.2790   0.9658 -0.8412000 1.182000 
1 1 1    3   29   30 o   2.2070   0.6291   2.2270   0.8575   2.1880   0.9207 0.3851000E-01 1.258000 
1 1 1    3   29   31 o   2.2520   0.6180   2.5210   0.8698   1.9840   0.8781 0.5371000 1.236000 
1 1 1    3   29   32 o   2.3790   0.6349   2.5300   0.8657   2.2280   0.9289 0.3020000 1.270000 
1 1 1    3   29   33 o   2.0850   0.6117   2.1680   0.8478   2.0020   0.8821 0.1658000 1.223000 
1 1 1    3   29   34 o   1.9530   0.5721   2.3740   0.8755   1.5310   0.7368 0.8432000 1.144000 
1 1 1    3   29   35 o   2.1500   0.6157   1.5870   0.7231   2.7120   0.9968 -1.125000 1.231000 
1 1 1    3   29   36 o   2.1920   0.6067   1.5780   0.7264   2.8070   0.9719 -1.230000 1.213000 
1 1 1    3   29   37 o   1.9790   0.5992   1.6010   0.7354   2.3570   0.9462 -0.7559000 1.198000 
1 1 1    3   29   38 o   2.4090   0.6464   2.0600   0.8243   2.7590   0.9958 -0.6986000 1.293000 
1 1 1    4    0    0 o  109.400   0.9371  109.400   0.9371  109.400   0.9371 0.000000 0.000000 
1 1 1    4    0    1 o   1.4120   0.1684   1.4120   0.1684   1.4120   0.1684 0.000000 0.000000 
1 1 1    4    0    2 o   17.230   0.1308   17.230   0.1308   17.230   0.1308 0.000000 0.000000 
1 1 1    4    0    3 o   37.260   0.2645   37.260   0.2645   37.260   0.2645 0.000000 0.000000 
1 1 1    4    0    4 f   41.840   0.2961   41.840   0.2961   41.840   0.2961 0.000000 0.000000 
1 1 1    4    0    5 o   0.8865   0.3047   0.8865   0.3047   0.8865   0.3047 0.000000 0.000000 
1 1 1    4    0    6 o   15.430   0.1487   15.430   0.1487   15.430   0.1487 0.000000 0.000000 
1 1 1    4    0    7 o   6.2840   0.1032   6.2840   0.1032   6.2840   0.1032 0.000000 0.000000 
1 1 1    4    0    8 o   32.540   0.2860   32.540   0.2860   32.540   0.2860 0.000000 0.000000 
1 1 1    4    0    9 o   3.4010   0.1339   3.4010   0.1339   3.4010   0.1339 0.000000 0.000000 
1 1 1    4    0   10 o   27.390   0.1992   27.390   0.1992   27.390   0.1992 0.000000 0.000000 
1 1 1    4    0   11 o   34.350   0.3020   34.350   0.3020   34.350   0.3020 0.000000 0.000000 
1 1 1    4    0   12 o   30.390   0.2195   30.390   0.2195   30.390   0.2195 0.000000 0.000000 
1 1 1    4    0   13 o   2.6780   0.1756   2.6780   0.1756   2.6780   0.1756 0.000000 0.000000 
1 1 1    4    0   14 o   1.6390   0.2502   1.6390   0.2502   1.6390   0.2502 0.000000 0.000000 
1 1 1    4    0   15 o   10.530   0.1189   10.530   0.1189   10.530   0.1189 0.000000 0.000000 
1 1 1    4    0   16 o   18.450   0.1231   18.450   0.1231   18.450   0.1231 0.000000 0.000000 
1 1 1    4    0   17 o   16.910   0.1153   16.910   0.1153   16.910   0.1153 0.000000 0.000000 
1 1 1    4    0   18 o   9.5800   0.0835   9.5800   0.0835   9.5800   0.0835 0.000000 0.000000 
1 1 1    4    0   19 o   19.920   0.1508   19.920   0.1508   19.920   0.1508 0.000000 0.000000 
1 1 1    4    0   20 f   14.310   0.1178   14.310   0.1178   14.310   0.1178 0.000000 0.000000 
1 1 1    4    0   21 o   29.340   0.1851   29.340   0.1851   29.340   0.1851 0.000000 0.000000 
1 1 1    4    0   22 o   16.790   0.1164   16.790   0.1164   16.790   0.1164 0.000000 0.000000 
1 1 1    4    0   23 o   22.420   0.1468   22.420   0.1468   22.420   0.1468 0.000000 0.000000 
1 1 1    4    0   24 o   1.9920   0.1882   1.9920   0.1882   1.9920   0.1882 0.000000 0.000000 
1 1 1    4    0   25 o   7.2410   0.1005   7.2410   0.1005   7.2410   0.1005 0.000000 0.000000 
1 1 1    4    0   26 o   26.780   0.1721   26.780   0.1721   26.780   0.1721 0.000000 0.000000 
1 1 1    4    0   27 o   15.250   0.1317   15.250   0.1317   15.250   0.1317 0.000000 0.000000 
1 1 1    4    0   28 f   3.0690   0.1378   3.0690   0.1378   3.0690   0.1378 0.000000 0.000000 
1 1 1    4    0   29 o   34.490   0.2169   34.490   0.2169   34.490   0.2169 0.000000 0.000000 
1 1 1    4    0   30 o   5.9370   0.0998   5.9370   0.0998   5.9370   0.0998 0.000000 0.000000 
1 1 1    4    0   31 o   16.040   0.1185   16.040   0.1185   16.040   0.1185 0.000000 0.000000 
1 1 1    4    0   32 o   8.6100   0.0960   8.6100   0.0960   8.6100   0.0960 0.000000 0.000000 
1 1 1    4    0   33 o   16.790   0.1226   16.790   0.1226   16.790   0.1226 0.000000 0.000000 
1 1 1    4    0   34 o   9.6760   0.1168   9.6760   0.1168   9.6760   0.1168 0.000000 0.000000 
1 1 1    4    0   35 o   8.0580   0.1208   8.0580   0.1208   8.0580   0.1208 0.000000 0.000000 
1 1 1    4    0   36 o   0.8431   0.3516   0.8431   0.3516   0.8431   0.3516 0.000000 0.000000 
1 1 1    4    0   37 o   20.490   0.1427   20.490   0.1427   20.490   0.1427 0.000000 0.000000 
1 1 1    4    0   38 o   20.220   0.1655   20.220   0.1655   20.220   0.1655 0.000000 0.000000 
1 1 1    4    0   39 o   20.640   0.1687   20.640   0.1687   20.640   0.1687 0.000000 0.000000 
1 1 1    4    0   40 o   23.420   0.1853   23.420   0.1853   23.420   0.1853 0.000000 0.000000 
1 1 1    4    0   41 o   6.2860   0.1312   6.2860   0.1312   6.2860   0.1312 0.000000 0.000000 
1 1 1    4    0   42 f   33.530   0.3045   33.530   0.3045   33.530   0.3045 0.000000 0.000000 
1 1 1    4    0   43 f   7.5920   0.1319   7.5920   0.1319   7.5920   0.1319 0.000000 0.000000 
1 1 1    4    0   44 o   23.360   0.1610   23.360   0.1610   23.360   0.1610 0.000000 0.000000 
1 1 1    4    0   45 o   11.920   0.1157   11.920   0.1157   11.920   0.1157 0.000000 0.000000 
1 1 1    4    0   46 o   11.970   0.1335   11.970   0.1335   11.970   0.1335 0.000000 0.000000 
1 1 1    4    0   47 o   8.3230   0.1362   8.3230   0.1362   8.3230   0.1362 0.000000 0.000000 
1 1 1    4    0   48 o   5.7630   0.1434   5.7630   0.1434   5.7630   0.1434 0.000000 0.000000 
1 1 1    4    0   49 o   22.180   0.1575   22.180   0.1575   22.180   0.1575 0.000000 0.000000 
1 1 1    4    0   50 o   15.860   0.1319   15.860   0.1319   15.860   0.1319 0.000000 0.000000 
1 1 1    4    0   51 o   15.890   0.1328   15.890   0.1328   15.890   0.1328 0.000000 0.000000 
1 1 1    4    0   52 o   13.680   0.1282   13.680   0.1282   13.680   0.1282 0.000000 0.000000 
1 1 1    4    0   53 o   0.8119   0.3799   0.8119   0.3799   0.8119   0.3799 0.000000 0.000000 
1 1 1    4    0   54 o   17.930   0.1430   17.930   0.1430   17.930   0.1430 0.000000 0.000000 
1 1 1    4    0   55 o   14.980   0.1352   14.980   0.1352   14.980   0.1352 0.000000 0.000000 
1 1 1    4    0   56 o   18.550   0.1469   18.550   0.1469   18.550   0.1469 0.000000 0.000000 
1 1 1    4    0   57 o   28.700   0.1948   28.700   0.1948   28.700   0.1948 0.000000 0.000000 
1 1 1    4    0   58 o   14.000   0.1370   14.000   0.1370   14.000   0.1370 0.000000 0.000000 
1 1 1    4    0   59 o   13.730   0.1378   13.730   0.1378   13.730   0.1378 0.000000 0.000000 
1 1 1    4    0   60 o   31.200   0.2093   31.200   0.2093   31.200   0.2093 0.000000 0.000000 
1 1 1    4    0   61 o   12.160   0.1644   12.160   0.1644   12.160   0.1644 0.000000 0.000000 
1 1 1    4    0   62 o   78.020   0.5538   78.020   0.5538   78.020   0.5538 0.000000 0.000000 
1 1 1    4    0   63 f   19.230   0.1566   19.230   0.1566   19.230   0.1566 0.000000 0.000000 
1 1 1    4    0   64 o   8.8310   0.1564   8.8310   0.1564   8.8310   0.1564 0.000000 0.000000 
1 1 1    4    0   65 o   27.120   0.1915   27.120   0.1915   27.120   0.1915 0.000000 0.000000 
1 1 1    4    0   66 o   1.7930   0.5981   1.7930   0.5981   1.7930   0.5981 0.000000 0.000000 
1 1 1    4    0   67 o   25.000   0.2133   25.000   0.2133   25.000   0.2133 0.000000 0.000000 
1 1 1    4    0   68 o   9.2900   0.1823   9.2900   0.1823   9.2900   0.1823 0.000000 0.000000 
1 1 1    4    0   69 o   16.750   0.1729   16.750   0.1729   16.750   0.1729 0.000000 0.000000 
1 1 1    4    0   70 o   1.4290   0.5471   1.4290   0.5471   1.4290   0.5471 0.000000 0.000000 
1 1 1    4    0   71 o   3.1870   0.3643   3.1870   0.3643   3.1870   0.3643 0.000000 0.000000 
1 1 1    4    0   72 o   20.930   0.1926   20.930   0.1926   20.930   0.1926 0.000000 0.000000 
1 1 1    4    0   73 o   6.2690   0.2795   6.2690   0.2795   6.2690   0.2795 0.000000 0.000000 
1 1 1    4    0   74 o   7.5100   0.2610   7.5100   0.2610   7.5100   0.2610 0.000000 0.000000 
1 1 1    4    0   75 o   12.850   0.1630   12.850   0.1630   12.850   0.1630 0.000000 0.000000 
1 1 1    4    0   76 o   3.6340   0.4459   3.6340   0.4459   3.6340   0.4459 0.000000 0.000000 
1 1 1    4    0   77 o   2.8310   0.5640   2.8310   0.5640   2.8310   0.5640 0.000000 0.000000 
1 1 1    4    0   78 o   9.2540   0.1891   9.2540   0.1891   9.2540   0.1891 0.000000 0.000000 
1 1 1    4    0   79 o   18.640   0.1722   18.640   0.1722   18.640   0.1722 0.000000 0.000000 
1 1 1    4    0   80 f   13.380   0.1761   13.380   0.1761   13.380   0.1761 0.000000 0.000000 
1 1 1    4    0   81 o   1.9710   0.6634   1.9710   0.6634   1.9710   0.6634 0.000000 0.000000 
1 1 1    4    0   82 o   8.6590   0.2249   8.6590   0.2249   8.6590   0.2249 0.000000 0.000000 
1 1 1    4    0   83 o   7.5190   0.2515   7.5190   0.2515   7.5190   0.2515 0.000000 0.000000 
1 1 1    4    0   84 o   13.680   0.2198   13.680   0.2198   13.680   0.2198 0.000000 0.000000 
1 1 1    4    0   85 o   13.870   0.1882   13.870   0.1882   13.870   0.1882 0.000000 0.000000 
1 1 1    4    0   86 o   1.9440   0.7045   1.9440   0.7045   1.9440   0.7045 0.000000 0.000000 
1 1 1    4    0   87 o   14.070   0.2177   14.070   0.2177   14.070   0.2177 0.000000 0.000000 
1 1 1    4    0   88 o   3.2740   0.6722   3.2740   0.6722   3.2740   0.6722 0.000000 0.000000 
1 1 1    4    0   89 o   9.9930   0.2261   9.9930   0.2261   9.9930   0.2261 0.000000 0.000000 
1 1 1    4    0   90 o   9.2880   0.2403   9.2880   0.2403   9.2880   0.2403 0.000000 0.000000 
1 1 1    4    0   91 o   9.8520   0.2374   9.8520   0.2374   9.8520   0.2374 0.000000 0.000000 
1 1 1    4    0   92 o   1.3380   0.6384   1.3380   0.6384   1.3380   0.6384 0.000000 0.000000 
1 1 1    4    0   93 o   5.5450   0.5243   5.5450   0.5243   5.5450   0.5243 0.000000 0.000000 
1 1 1    4    0   94 o   12.140   0.2411   12.140   0.2411   12.140   0.2411 0.000000 0.000000 
1 1 1    4    0   95 o   1.6300   0.6898   1.6300   0.6898   1.6300   0.6898 0.000000 0.000000 
1 1 1    4    0   96 o   4.3100   0.4642   4.3100   0.4642   4.3100   0.4642 0.000000 0.000000 
1 1 1    4    0   97 o   1.5720   0.6814   1.5720   0.6814   1.5720   0.6814 0.000000 0.000000 
1 1 1    4    0   98 o   12.820   0.2511   12.820   0.2511   12.820   0.2511 0.000000 0.000000 
1 1 1    4    0   99 o   12.290   0.2548   12.290   0.2548   12.290   0.2548 0.000000 0.000000 
1 1 1    4    0  100 f   12.350   0.2135   12.350   0.2135   12.350   0.2135 0.000000 0.000000 
1 1 1    4    0  101 o   7.2330   0.3010   7.2330   0.3010   7.2330   0.3010 0.000000 0.000000 
1 1 1    4    0  102 o   2.3270   0.7435   2.3270   0.7435   2.3270   0.7435 0.000000 0.000000 
1 1 1    4    0  103 o   1.9900   0.7326   1.9900   0.7326   1.9900   0.7326 0.000000 0.000000 
1 1 1    4    0  104 o   8.4960   0.2677   8.4960   0.2677   8.4960   0.2677 0.000000 0.000000 
1 1 1    4    0  105 o   6.2920   0.3415   6.2920   0.3415   6.2920   0.3415 0.000000 0.000000 
1 1 1    4    0  106 o   1.3580   0.6213   1.3580   0.6213   1.3580   0.6213 0.000000 0.000000 
1 1 1    4    0  107 o   1.6660   0.6906   1.6660   0.6906   1.6660   0.6906 0.000000 0.000000 
1 1 1    4    0  108 o   1.9580   0.7246   1.9580   0.7246   1.9580   0.7246 0.000000 0.000000 
1 1 1    4    0  109 o   4.6420   0.4199   4.6420   0.4199   4.6420   0.4199 0.000000 0.000000 
1 1 1    4    0  110 o   1.8570   0.7075   1.8570   0.7075   1.8570   0.7075 0.000000 0.000000 
1 1 1    4    0  111 o   1.1520   0.5544   1.1520   0.5544   1.1520   0.5544 0.000000 0.000000 
1 1 1    4    0  112 o   1.9480   0.7652   1.9480   0.7652   1.9480   0.7652 0.000000 0.000000 
1 1 1    4    0  113 o   1.7040   0.7231   1.7040   0.7231   1.7040   0.7231 0.000000 0.000000 
1 1 1    4    0  114 o   6.4880   0.3343   6.4880   0.3343   6.4880   0.3343 0.000000 0.000000 
1 1 1    4    0  115 o   2.3400   0.7630   2.3400   0.7630   2.3400   0.7630 0.000000 0.000000 
1 1 1    4    0  116 o   1.7800   0.7446   1.7800   0.7446   1.7800   0.7446 0.000000 0.000000 
1 1 1    4    2    0 o   81.930   0.7023   81.930   0.7023   81.930   0.7023 0.000000 0.000000 
1 1 1    4    2    1 o   9.3370   0.0881   9.4500   0.1031   9.2240   0.1428 0.2253000 0.1761000 
1 1 1    4    2    2 o   36.320   0.2230   36.090   0.3135   36.550   0.3173 -0.4594000 0.4460000 
1 1 1    4    2    3 o   32.930   0.2029   32.850   0.2864   33.010   0.2875 -0.1589000 0.4057000 
1 1 1    4    2    4 f   12.650   0.0875   12.720   0.1239   12.580   0.1236 0.1358000 0.1750000 
1 1 1    4    2    5 o   23.810   0.1496   23.680   0.2103   23.950   0.2130 -0.2748000 0.2993000 
1 1 1    4    2    6 o   19.570   0.1257   19.710   0.1787   19.430   0.1768 0.2861000 0.2514000 
1 1 1    4    2    7 o   36.190   0.2228   36.590   0.3183   35.790   0.3119 0.8013000 0.4456000 
1 1 1    4    2    8 o   31.180   0.1771   30.990   0.2717   31.370   0.2272 -0.3822000 0.3542000 
1 1 1    4    2    9 o   34.470   0.1972   34.430   0.3062   34.510   0.2486 -0.7594000E-01 0.3944000 
1 1 1    4    2   10 o   11.290   0.0860   11.370   0.1375   11.220   0.1032 0.1485000 0.1719000 
1 1 1    4    2   11 o   30.330   0.1769   30.330   0.2246   30.340   0.2732 -0.1336000E-01 0.3537000 
1 1 1    4    2   12 o   31.350   0.1823   31.480   0.2323   31.220   0.2809 0.2666000 0.3646000 
1 1 1    4    2   13 o   20.520   0.1427   20.770   0.2066   20.270   0.1968 0.4983000 0.2853000 
1 1 1    4    2   14 o   27.020   0.1621   27.080   0.2527   26.960   0.2030 0.1232000 0.3242000 
1 1 1    4    2   15 o   39.790   0.2034   39.830   0.2879   39.760   0.2874 0.6763000E-01 0.4068000 
1 1 1    4    2   16 o   20.050   0.1141   20.110   0.1622   19.990   0.1606 0.1183000 0.2283000 
1 1 1    4    2   17 o   31.740   0.1846   31.560   0.2842   31.920   0.2355 -0.3533000 0.3691000 
1 1 1    4    2   18 o   16.190   0.1313   16.330   0.2089   16.040   0.1593 0.2942000 0.2627000 
1 1 1    4    2   19 o   9.5280   0.0696   9.4590   0.0898   9.5970   0.1064 -0.1386000 0.1393000 
1 1 1    4    2   20 o   6.9630   0.0747   7.0370   0.1183   6.8900   0.0912 0.1476000 0.1493000 
1 1 1    4    2   21 o   18.150   0.1116   18.170   0.1832   18.120   0.1274 0.5496000E-01 0.2231000 
1 1 1    4    2   22 o   40.560   0.1787   40.520   0.2524   40.610   0.2530 -0.9879000E-01 0.3574000 
1 1 1    4    2   23 o   35.040   0.1694   35.120   0.2213   34.960   0.2565 0.1593000 0.3387000 
1 1 1    4    2   24 o   11.290   0.0793   11.180   0.0985   11.390   0.1243 -0.2122000 0.1586000 
1 1 1    4    2   25 o   14.250   0.0784   14.250   0.1107   14.250   0.1112 -0.3252000E-03 0.1569000 
1 1 1    4    2   26 o   33.910   0.1520   34.170   0.2166   33.650   0.2133 0.5183000 0.3040000 
1 1 1    4    2   27 o   13.610   0.0823   13.660   0.1098   13.560   0.1227 0.9712000E-01 0.1646000 
1 1 1    4    2   28 o   11.030   0.0757   11.100   0.1013   10.960   0.1125 0.1452000 0.1513000 
1 1 1    4    2   29 o   20.060   0.1057   20.150   0.1403   19.960   0.1583 0.1894000 0.2115000 
1 1 1    4    2   30 o   18.810   0.1081   18.800   0.1538   18.820   0.1520 -0.1304000E-01 0.2163000 
1 1 1    4    2   31 o   40.470   0.2203   40.360   0.3599   40.570   0.2541 -0.2048000 0.4405000 
1 1 1    4    2   32 o   6.7030   0.0740   6.6310   0.1040   6.7740   0.1054 -0.1423000 0.1481000 
1 1 1    4    2   33 o   37.370   0.1668   37.350   0.2356   37.390   0.2360 -0.3128000E-01 0.3335000 
1 1 1    4    2   34 o   19.590   0.1064   19.670   0.1610   19.520   0.1390 0.1484000 0.2127000 
1 1 1    4    2   35 o   11.230   0.0978   11.290   0.1636   11.180   0.1071 0.1112000 0.1955000 
1 1 1    4    2   36 o   28.380   0.1431   28.390   0.2177   28.360   0.1858 0.3741000E-01 0.2862000 
1 1 1    4    2   37 o   19.140   0.1068   19.030   0.1621   19.250   0.1389 -0.2214000 0.2135000 
1 1 1    4    2   38 o   19.920   0.1008   19.920   0.1424   19.930   0.1429 -0.1028000E-01 0.2017000 
1 1 1    4    2   39 o   13.370   0.0821   13.460   0.1164   13.280   0.1159 0.1765000 0.1642000 
1 1 1    4    2   40 o   28.590   0.1544   28.730   0.2174   28.460   0.2193 0.2635000 0.3088000 
1 1 1    4    2   41 o   10.070   0.1059   10.370   0.1277   9.7740   0.1690 0.5982000 0.2119000 
1 1 1    4    2   42 o   10.960   0.0872   10.940   0.1150   10.970   0.1310 -0.2965000E-01 0.1743000 
1 1 1    4    2   43 o   8.2600   0.0833   8.3020   0.1178   8.2180   0.1179 0.8479000E-01 0.1667000 
1 1 1    4    2   44 o   16.970   0.0943   16.960   0.1331   16.990   0.1335 -0.2414000E-01 0.1885000 
1 1 1    4    2   45 o   12.090   0.0905   12.030   0.1197   12.150   0.1358 -0.1145000 0.1810000 
1 1 1    4    2   46 o   19.570   0.1181   19.570   0.1662   19.580   0.1677 -0.1662000E-01 0.2361000 
1 1 1    4    2   47 o   14.120   0.0961   14.200   0.1447   14.040   0.1263 0.1588000 0.1921000 
1 1 1    4    2   48 o   10.400   0.0873   10.470   0.1228   10.330   0.1241 0.1342000 0.1746000 
1 1 1    4    2   49 o   5.6060   0.1117   5.6960   0.1613   5.5150   0.1545 0.1809000 0.2233000 
1 1 1    4    2   50 o   7.6920   0.0966   7.6360   0.1392   7.7490   0.1341 -0.1131000 0.1933000 
1 1 1    4    2   51 o   11.780   0.0902   11.790   0.1276   11.780   0.1275 0.4510000E-02 0.1804000 
1 1 1    4    2   52 o   10.310   0.0908   10.210   0.1282   10.420   0.1286 -0.2046000 0.1816000 
1 1 1    4    2   53 o   9.5980   0.0929   9.5530   0.1300   9.6440   0.1327 -0.9114000E-01 0.1858000 
1 1 1    4    2   54 f   13.710   0.0939   13.570   0.1327   13.850   0.1329 -0.2842000 0.1878000 
1 1 1    4    2   55 o   7.4850   0.1039   7.4880   0.1456   7.4820   0.1482 0.6614000E-02 0.2078000 
1 1 1    4    2   56 o   3.7730   0.1694   3.8380   0.2347   3.7080   0.2444 0.1292000 0.3388000 
1 1 1    4    2   57 o   7.0590   0.1110   6.8750   0.1588   7.2440   0.1551 -0.3699000 0.2220000 
1 1 1    4    2   58 o   25.870   0.1387   25.830   0.1821   25.900   0.2093 -0.6644000E-01 0.2774000 
1 1 1    4    2   59 o   31.910   0.1628   32.060   0.2148   31.760   0.2447 0.2993000 0.3256000 
1 1 1    4    2   60 o   33.530   0.1575   33.400   0.2218   33.670   0.2237 -0.2731000 0.3150000 
1 1 1    4    2   61 o   14.860   0.1013   14.850   0.1429   14.880   0.1436 -0.3383000E-01 0.2026000 
1 1 1    4    2   62 o   4.1320   0.1984   3.9110   0.3138   4.3520   0.2429 -0.4413000 0.3968000 
1 1 1    4    2   63 o   9.3900   0.1371   9.3680   0.2275   9.4120   0.1530 -0.4404000E-01 0.2742000 
1 1 1    4    2   64 o   32.810   0.1925   32.650   0.3152   32.960   0.2212 -0.3159000 0.3851000 
1 1 1    4    2   65 o   20.240   0.1147   20.170   0.1613   20.310   0.1632 -0.1351000 0.2295000 
1 1 1    4    2   66 o   11.860   0.1063   11.980   0.1508   11.750   0.1497 0.2299000 0.2125000 
1 1 1    4    2   67 o   4.9290   0.1968   4.9980   0.2688   4.8600   0.2877 0.1378000 0.3937000 
1 1 1    4    2   68 o   19.530   0.1485   19.500   0.1831   19.560   0.2337 -0.6058000E-01 0.2969000 
1 1 1    4    2   69 o   5.1840   0.1761   5.2230   0.2343   5.1450   0.2631 0.7824000E-01 0.3523000 
1 1 1    4    2   70 o   8.9130   0.1289   8.8900   0.1702   8.9370   0.1936 -0.4779000E-01 0.2578000 
1 1 1    4    2   71 o   16.740   0.1358   16.950   0.1594   16.540   0.2199 0.4166000 0.2715000 
1 1 1    4    2   72 o   21.860   0.1413   21.760   0.1991   21.960   0.2005 -0.1997000 0.2826000 
1 1 1    4    2   73 o   10.470   0.1269   10.400   0.1910   10.550   0.1670 -0.1538000 0.2537000 
1 1 1    4    2   74 o   22.740   0.1361   22.940   0.2060   22.530   0.1779 0.4144000 0.2722000 
1 1 1    4    2   75 o   15.180   0.1158   15.250   0.1657   15.110   0.1619 0.1443000 0.2317000 
1 1 1    4    2   76 o   12.050   0.1207   11.940   0.1712   12.160   0.1702 -0.2180000 0.2414000 
1 1 1    4    2   77 o   6.9580   0.1729   7.0420   0.2577   6.8740   0.2306 0.1678000 0.3458000 
1 1 1    4    2   78 f   11.060   0.1309   11.100   0.1891   11.020   0.1812 0.8255000E-01 0.2618000 
1 1 1    4    2   79 o   19.340   0.1336   19.290   0.1758   19.400   0.2014 -0.1049000 0.2673000 
1 1 1    4    2   80 o   22.420   0.1597   22.460   0.1868   22.390   0.2590 0.6489000E-01 0.3193000 
1 1 1    4    2   81 o   2.4820   0.4209   3.2850   0.5313   1.6790   0.6530 1.606000 0.8418000 
1 1 1    4    2   82 o   13.310   0.1302   13.520   0.1855   13.090   0.1828 0.4306000 0.2604000 
1 1 1    4    2   83 o   21.350   0.1330   21.430   0.1909   21.260   0.1854 0.1730000 0.2661000 
1 1 1    4    2   84 o   7.1450   0.1929   7.0490   0.2771   7.2420   0.2685 -0.1925000 0.3858000 
1 1 1    4    2   85 o   10.530   0.1595   10.350   0.2163   10.700   0.2345 -0.3490000 0.3190000 
1 1 1    4    2   86 o   5.8690   0.2428   5.8920   0.3231   5.8470   0.3626 0.4583000E-01 0.4857000 
1 1 1    4    2   87 o   10.240   0.1546   10.430   0.2190   10.060   0.2184 0.3713000 0.3092000 
1 1 1    4    2   88 o   2.0990   0.5082   1.8090   0.7115   2.3890   0.7259 -0.5799000 1.016000 
1 1 1    4    2   89 o   17.270   0.1689   17.190   0.2788   17.360   0.1908 -0.1689000 0.3378000 
1 1 1    4    2   90 o   2.8090   0.5313   2.2520   0.8783   3.3650   0.5982 -1.113000 1.063000 
1 1 1    4    2   91 o   11.560   0.1666   11.440   0.2535   11.670   0.2164 -0.2290000 0.3333000 
1 1 1    4    2   92 o   3.0760   0.4855   3.3950   0.6473   2.7570   0.7238 0.6378000 0.9710000 
1 1 1    4    2   93 o   15.770   0.1649   15.760   0.2236   15.790   0.2424 -0.2909000E-01 0.3298000 
1 1 1    4    2   94 o   10.210   0.2182   10.330   0.2384   10.090   0.3654 0.2381000 0.4363000 
1 1 1    4    2   95 o   20.700   0.1533   20.580   0.2001   20.820   0.2325 -0.2368000 0.3067000 
1 1 1    4    2   96 o   12.520   0.1643   12.500   0.2147   12.540   0.2486 -0.3594000E-01 0.3285000 
1 1 1    4    2   97 o   8.0800   0.2166   8.1410   0.2822   8.0190   0.3286 0.1213000 0.4331000 
1 1 1    4    2   98 o   7.0310   0.2564   6.8940   0.3711   7.1670   0.3540 -0.2730000 0.5128000 
1 1 1    4    2   99 o   8.8870   0.2063   8.9070   0.3123   8.8670   0.2697 0.4044000E-01 0.4127000 
1 1 1    4    2  100 o   9.8880   0.1747   9.6880   0.2425   10.090   0.2514 -0.3987000 0.3493000 
1 1 1    4    2  101 o   2.4430   0.5064   1.9590   0.7374   2.9270   0.6943 -0.9679000 1.013000 
1 1 1    4    2  102 o   5.0530   0.2911   5.1860   0.4014   4.9200   0.4217 0.2650000 0.5822000 
1 1 1    4    2  103 o   2.5440   0.5137   2.7170   0.7093   2.3710   0.7434 0.3456000 1.027000 
1 1 1    4    2  104 f   4.1060   0.3368   4.0400   0.4906   4.1730   0.4614 -0.1328000 0.6735000 
1 1 1    4    2  105 o   8.8630   0.1885   8.8590   0.2669   8.8660   0.2662 -0.7235000E-02 0.3770000 
1 1 1    4    2  106 o   2.2250   0.4882   1.8070   0.6995   2.6440   0.6813 -0.8376000 0.9765000 
1 1 1    4    2  107 o   6.8150   0.2200   6.9820   0.3083   6.6480   0.3139 0.3335000 0.4400000 
1 1 1    4    2  108 o   3.2900   0.4488   3.8020   0.5363   2.7790   0.7197 1.023000 0.8976000 
1 1 1    4    2  109 o   2.8870   0.4854   2.6810   0.7155   3.0920   0.6561 -0.4109000 0.9708000 
1 1 1    4    2  110 o   5.6080   0.2783   5.7600   0.3575   5.4560   0.4265 0.3037000 0.5565000 
1 1 1    4    2  111 o   3.9610   0.4084   4.3120   0.4596   3.6110   0.6752 0.7016000 0.8168000 
1 1 1    4    2  112 o   2.3450   0.4891   1.6450   0.6918   3.0440   0.6917 -1.399000 0.9783000 
1 1 1    4    2  113 o   4.1620   0.3912   4.1000   0.6056   4.2240   0.4955 -0.1233000 0.7824000 
1 1 1    4    2  114 o   3.6420   0.4579   3.2420   0.7409   4.0420   0.5385 -0.7999000 0.9159000 
1 1 1    4    2  115 o   2.3700   0.6052   2.9120   0.9371   1.8280   0.7660 1.085000 1.210000 
1 1 1    4    2  116 o   2.3530   0.5975   2.6770   0.8937   2.0280   0.7932 0.6487000 1.195000 
1 1 1    4    4    0 o   50.000   0.4363   50.000   0.4363   50.000   0.4363 0.000000 0.000000 
1 1 1    4    4    1 o   38.860   0.2433   38.850   0.3440   38.870   0.3442 -0.1448000E-01 0.4866000 
1 1 1    4    4    2 o   33.960   0.2149   33.820   0.3027   34.100   0.3052 -0.2809000 0.4298000 
1 1 1    4    4    3 o   52.020   0.3205   52.030   0.4534   52.010   0.4531 0.2302000E-01 0.6409000 
1 1 1    4    4    4 o   18.530   0.1307   18.710   0.1860   18.350   0.1837 0.3536000 0.2614000 
1 1 1    4    4    5 o   27.310   0.1770   27.390   0.2511   27.220   0.2496 0.1670000 0.3540000 
1 1 1    4    4    6 f   33.490   0.2120   33.460   0.2997   33.530   0.3001 -0.7281000E-01 0.4241000 
1 1 1    4    4    7 o   43.120   0.2679   43.180   0.3795   43.060   0.3783 0.1201000 0.5359000 
1 1 1    4    4    8 o   4.7360   0.1171   4.6890   0.1692   4.7830   0.1618 -0.9418000E-01 0.2341000 
1 1 1    4    4    9 o   70.030   0.4288   69.610   0.6042   70.460   0.6085 -0.8481000 0.8575000 
1 1 1    4    4   10 o   29.440   0.1916   29.610   0.2761   29.260   0.2658 0.3508000 0.3833000 
1 1 1    4    4   11 o   29.340   0.1766   29.430   0.2231   29.250   0.2739 0.1853000 0.3533000 
1 1 1    4    4   12 o   23.420   0.1482   23.640   0.1876   23.200   0.2294 0.4438000 0.2963000 
1 1 1    4    4   13 o   26.150   0.1774   26.190   0.2514   26.100   0.2503 0.9493000E-01 0.3548000 
1 1 1    4    4   14 o   12.720   0.1593   12.660   0.1693   12.780   0.2698 -0.1178000 0.3185000 
1 1 1    4    4   15 o   31.080   0.2889   31.080   0.2889  ?   ?       ?      ? 
1 1 1    4    4   16 o   24.600   0.2035   24.430   0.2390   24.770   0.3295 -0.3378000 0.4071000 
1 1 1    4    4   17 o   10.600   0.1455   10.580   0.2089   10.630   0.2026 -0.5200000E-01 0.2910000 
1 1 1    4    4   18 o   56.910   0.4302   56.690   0.4966   57.140   0.7026 -0.4502000 0.8604000 
1 1 1    4    4   19 o   34.670   0.2240   34.810   0.3189   34.520   0.3146 0.2880000 0.4480000 
1 1 1    4    4   20 o   25.720   0.1753   25.770   0.2494   25.680   0.2463 0.9185000E-01 0.3506000 
1 1 1    4    4   21 o   27.120   0.1677   27.030   0.2584   27.210   0.2138 -0.1870000 0.3354000 
1 1 1    4    4   22 o   34.730   0.2054   34.600   0.3168   34.850   0.2617 -0.2459000 0.4109000 
1 1 1    4    4   23 o   14.430   0.1161   14.430   0.1786   14.430   0.1485 0.1019000E-02 0.2323000 
1 1 1    4    4   24 f   21.480   0.1286   21.550   0.1824   21.410   0.1813 0.1390000 0.2572000 
1 1 1    4    4   25 o   15.350   0.1052   15.290   0.1449   15.410   0.1527 -0.1203000 0.2105000 
1 1 1    4    4   26 o   9.8860   0.0956   9.7900   0.1292   9.9820   0.1410 -0.1917000 0.1912000 
1 1 1    4    4   27 o   12.560   0.0992   12.590   0.1347   12.530   0.1457 0.6030000E-01 0.1984000 
1 1 1    4    4   28 o   12.370   0.0998   12.250   0.1346   12.490   0.1475 -0.2383000 0.1997000 
1 1 1    4    4   29 o   8.4200   0.1060   8.3200   0.1304   8.5190   0.1673 -0.1991000 0.2121000 
1 1 1    4    4   30 o   36.460   0.1805   36.260   0.2334   36.660   0.2753 -0.3937000 0.3609000 
1 1 1    4    4   31 o   31.380   0.1785   31.360   0.2065   31.410   0.2912 -0.4687000E-01 0.3569000 
1 1 1    4    4   32 o   8.1380   0.0861   8.2570   0.1186   8.0180   0.1249 0.2394000 0.1723000 
1 1 1    4    4   33 o   22.910   0.1240   22.860   0.1863   22.950   0.1636 -0.9444000E-01 0.2479000 
1 1 1    4    4   34 o   15.030   0.1172   15.100   0.1946   14.970   0.1307 0.1268000 0.2344000 
1 1 1    4    4   35 o   28.860   0.1496   28.680   0.2264   29.040   0.1955 -0.3568000 0.2991000 
1 1 1    4    4   36 o   19.760   0.1162   19.640   0.1770   19.870   0.1506 -0.2326000 0.2324000 
1 1 1    4    4   37 o   19.030   0.1118   19.180   0.1686   18.890   0.1467 0.2952000 0.2235000 
1 1 1    4    4   38 o   10.970   0.0933   11.000   0.1385   10.950   0.1249 0.4834000E-01 0.1865000 
1 1 1    4    4   39 o   9.7870   0.1164   9.6390   0.1386   9.9350   0.1871 -0.2956000 0.2329000 
1 1 1    4    4   40 o   9.3810   0.1177   9.4190   0.1340   9.3430   0.1934 0.7576000E-01 0.2353000 
1 1 1    4    4   41 o   4.5760   0.1220   4.5190   0.1634   4.6340   0.1811 -0.1156000 0.2440000 
1 1 1    4    4   42 o   12.090   0.0975   12.220   0.1244   11.950   0.1501 0.2715000 0.1950000 
1 1 1    4    4   43 o   18.380   0.1121   18.270   0.1442   18.480   0.1718 -0.2106000 0.2243000 
1 1 1    4    4   44 o   8.5630   0.1056   8.5020   0.1387   8.6250   0.1594 -0.1222000 0.2113000 
1 1 1    4    4   45 o   22.770   0.1254   22.910   0.1877   22.630   0.1662 0.2771000 0.2508000 
1 1 1    4    4   46 o   10.500   0.0917   10.400   0.1261   10.600   0.1331 -0.2012000 0.1833000 
1 1 1    4    4   47 o   16.660   0.0996   16.640   0.1391   16.670   0.1426 -0.3692000E-01 0.1992000 
1 1 1    4    4   48 o   20.100   0.1101   20.050   0.1547   20.140   0.1568 -0.8665000E-01 0.2203000 
1 1 1    4    4   49 o   11.460   0.0953   11.340   0.1314   11.570   0.1382 -0.2283000 0.1907000 
1 1 1    4    4   50 o   11.960   0.0959   11.880   0.1331   12.050   0.1382 -0.1742000 0.1918000 
1 1 1    4    4   51 o   8.8240   0.1010   8.8010   0.1384   8.8470   0.1471 -0.4580000E-01 0.2020000 
1 1 1    4    4   52 o   4.7300   0.1415   4.5660   0.2003   4.8940   0.2000 -0.3277000 0.2830000 
1 1 1    4    4   53 o   22.870   0.1287   22.660   0.1679   23.080   0.1951 -0.4177000 0.2574000 
1 1 1    4    4   54 o   14.040   0.1052   14.070   0.1396   14.010   0.1574 0.6110000E-01 0.2103000 
1 1 1    4    4   55 o   17.590   0.1135   17.690   0.1503   17.490   0.1702 0.1996000 0.2271000 
1 1 1    4    4   56 o   17.390   0.1063   17.490   0.1493   17.300   0.1513 0.1829000 0.2126000 
1 1 1    4    4   57 o   31.620   0.1516   31.820   0.2152   31.430   0.2135 0.3891000 0.3032000 
1 1 1    4    4   58 o   6.8020   0.1323   6.8710   0.1969   6.7330   0.1769 0.1382000 0.2647000 
1 1 1    4    4   59 o   9.3910   0.1165   9.1830   0.1760   9.5990   0.1526 -0.4161000 0.2330000 
1 1 1    4    4   60 o   14.370   0.1134   14.380   0.1706   14.360   0.1495 0.1388000E-01 0.2269000 
1 1 1    4    4   61 o   14.770   0.1056   14.680   0.1477   14.860   0.1511 -0.1752000 0.2113000 
1 1 1    4    4   62 o   23.530   0.1261   23.640   0.1788   23.430   0.1779 0.2113000 0.2522000 
1 1 1    4    4   63 o   10.860   0.1216   10.830   0.1856   10.900   0.1570 -0.7760000E-01 0.2431000 
1 1 1    4    4   64 o   24.820   0.1613   24.550   0.2630   25.090   0.1868 -0.5399000 0.3226000 
1 1 1    4    4   65 o   22.620   0.1334   22.520   0.2004   22.720   0.1762 -0.1937000 0.2668000 
1 1 1    4    4   66 o   22.440   0.1331   22.680   0.2003   22.190   0.1754 0.4822000 0.2662000 
1 1 1    4    4   67 o   18.730   0.1452   18.710   0.1623   18.760   0.2407 -0.5114000E-01 0.2903000 
1 1 1    4    4   68 o   16.260   0.1430   16.440   0.1593   16.080   0.2375 0.3536000 0.2860000 
1 1 1    4    4   69 o   13.750   0.1966   13.610   0.1745   13.880   0.3523 -0.2677000 0.3932000 
1 1 1    4    4   70 o   10.750   0.1338   10.880   0.1851   10.620   0.1932 0.2555000 0.2676000 
1 1 1    4    4   71 o   15.030   0.1146   14.990   0.1606   15.070   0.1637 -0.7440000E-01 0.2293000 
1 1 1    4    4   72 o   13.650   0.1231   13.570   0.1826   13.730   0.1653 -0.1642000 0.2463000 
1 1 1    4    4   73 o   1.5100   0.4230   1.4920   0.6083   1.5290   0.5880 -0.3689000E-01 0.8460000 
1 1 1    4    4   74 o   26.340   0.1399   26.270   0.1965   26.410   0.1993 -0.1459000 0.2799000 
1 1 1    4    4   75 o   26.230   0.1398   26.040   0.1960   26.420   0.1995 -0.3843000 0.2797000 
1 1 1    4    4   76 o   5.2550   0.2131   5.2440   0.2986   5.2660   0.3043 -0.2142000E-01 0.4263000 
1 1 1    4    4   77 o   15.650   0.1232   15.630   0.1718   15.670   0.1766 -0.4534000E-01 0.2464000 
1 1 1    4    4   78 o   3.2770   0.3520   3.3320   0.4885   3.2230   0.5069 0.1088000 0.7040000 
1 1 1    4    4   79 o   5.4820   0.2244   5.3680   0.3276   5.5970   0.3068 -0.2284000 0.4489000 
1 1 1    4    4   80 o   7.5760   0.1848   7.8220   0.2690   7.3290   0.2534 0.4931000 0.3696000 
1 1 1    4    4   81 o   3.4490   0.4147   3.8930   0.4997   3.0050   0.6620 0.8887000 0.8294000 
1 1 1    4    4   82 o   3.9830   0.4335   4.9110   0.3871   3.0540   0.7757 1.856000 0.8669000 
1 1 1    4    4   83 o   13.910   0.1615   13.570   0.1949   14.250   0.2576 -0.6751000 0.3230000 
1 1 1    4    4   84 o   9.9710   0.1597   10.010   0.2240   9.9360   0.2276 0.6928000E-01 0.3194000 
1 1 1    4    4   85 o   4.0560   0.3372   4.2940   0.4506   3.8180   0.5017 0.4762000 0.6743000 
1 1 1    4    4   86 f   11.310   0.1666   11.140   0.2516   11.480   0.2186 -0.3398000 0.3333000 
1 1 1    4    4   87 o   4.2180   0.3606   4.0950   0.5558   4.3420   0.4596 -0.2467000 0.7212000 
1 1 1    4    4   88 o   12.820   0.1502   12.640   0.2154   13.000   0.2093 -0.3632000 0.3004000 
1 1 1    4    4   89 o   10.480   0.1839   10.680   0.2779   10.270   0.2410 0.4074000 0.3678000 
1 1 1    4    4   90 o   2.6380   0.5837   2.7660   0.8835   2.5100   0.7629 0.2564000 1.167000 
1 1 1    4    4   91 o   10.920   0.1761   10.690   0.2664   11.150   0.2305 -0.4586000 0.3523000 
1 1 1    4    4   92 o   3.1270   0.4912   3.0530   0.6935   3.2010   0.6959 -0.1477000 0.9825000 
1 1 1    4    4   93 o   13.440   0.1677   13.370   0.2137   13.500   0.2584 -0.1242000 0.3353000 
1 1 1    4    4   94 o   1.9720   0.5793   1.5980   0.6897   2.3470   0.9309 -0.7486000 1.159000 
1 1 1    4    4   95 o   11.840   0.2974   12.050   0.2210   11.630   0.5522 0.4151000 0.5948000 
1 1 1    4    4   96 o   5.2810   0.3394   5.9090   0.3744   4.6540   0.5663 1.255000 0.6789000 
1 1 1    4    4   97 o   9.3810   0.1911   9.4240   0.2659   9.3380   0.2745 0.8538000E-01 0.3822000 
1 1 1    4    4   98 o   10.050   0.2005   10.060   0.3048   10.050   0.2605 0.4073000E-02 0.4010000 
1 1 1    4    4   99 o   1.6890   0.5143   2.0460   0.8049   1.3320   0.6406 0.7137000 1.029000 
1 1 1    4    4  100 o   7.7380   0.2096   7.6410   0.2991   7.8340   0.2937 -0.1930000 0.4192000 
1 1 1    4    4  101 o   11.940   0.1631   11.810   0.2322   12.080   0.2292 -0.2643000 0.3263000 
1 1 1    4    4  102 o   6.1210   0.2573   6.0410   0.3744   6.2000   0.3530 -0.1592000 0.5146000 
1 1 1    4    4  103 o   5.2420   0.2902   5.0770   0.4229   5.4060   0.3976 -0.3290000 0.5804000 
1 1 1    4    4  104 o   2.5730   0.5214   2.8450   0.7149   2.3000   0.7593 0.5448000 1.043000 
1 1 1    4    4  105 o   10.730   0.1702   10.660   0.2397   10.810   0.2415 -0.1464000 0.3403000 
1 1 1    4    4  106 o   7.4170   0.2167   7.5790   0.2958   7.2540   0.3167 0.3250000 0.4334000 
1 1 1    4    4  107 o   9.4620   0.1913   9.4700   0.2591   9.4540   0.2814 0.1657000E-01 0.3825000 
1 1 1    4    4  108 o   4.1680   0.3841   4.3770   0.4910   3.9590   0.5907 0.4181000 0.7681000 
1 1 1    4    4  109 o   6.9210   0.2479   6.9400   0.3317   6.9020   0.3686 0.3774000E-01 0.4959000 
1 1 1    4    4  110 o   3.3300   0.4933   3.3680   0.7389   3.2920   0.6538 0.7587000E-01 0.9867000 
1 1 1    4    4  111 o   5.6870   0.3019   6.0000   0.4458   5.3750   0.4071 0.6255000 0.6037000 
1 1 1    4    4  112 o   3.5990   0.5142   3.3310   0.7795   3.8680   0.6708 -0.5371000 1.028000 
1 1 1    4    4  113 o   6.9060   0.2821   6.7030   0.4173   7.1090   0.3796 -0.4068000 0.5642000 
1 1 1    4    4  114 o   4.7090   0.3900   4.9220   0.6191   4.4950   0.4746 0.4273000 0.7801000 
1 1 1    4    4  115 o   6.8510   0.2881   7.0250   0.4642   6.6770   0.3414 0.3477000 0.5763000 
1 1 1    4    6    0 o   45.260   0.5709   45.260   0.5709   45.260   0.5709 0.000000 0.000000 
1 1 1    4    6    1 o   35.120   0.3220   35.490   0.4600   34.750   0.4507 0.7401000 0.6440000 
1 1 1    4    6    2 o   37.590   0.3440   36.940   0.4768   38.230   0.4961 -1.290000 0.6881000 
1 1 1    4    6    3 o   25.230   0.2155   25.470   0.3528   24.980   0.2474 0.4883000 0.4309000 
1 1 1    4    6    4 o   25.090   0.1752   25.110   0.2483   25.060   0.2473 0.5011000E-01 0.3505000 
1 1 1    4    6    5 o   41.160   0.2625   40.960   0.3697   41.360   0.3726 -0.4041000 0.5249000 
1 1 1    4    6    6 o   44.400   0.3457   44.050   0.3946   44.750   0.5677 -0.6982000 0.6914000 
1 1 1    4    6    7 o   37.290   0.2793   37.310   0.2814   37.280   0.4825 0.2750000E-01 0.5586000 
1 1 1    4    6    8 o   18.690   0.1721   18.640   0.1755   18.750   0.2961 -0.1124000 0.3442000 
1 1 1    4    6    9 o   36.380   0.2748   36.030   0.2735   36.730   0.4766 -0.6935000 0.5495000 
1 1 1    4    6   10 o   23.310   0.1401   23.480   0.1995   23.130   0.1966 0.3583000 0.2801000 
1 1 1    4    6   11 o   32.680   0.2001   32.690   0.2531   32.670   0.3099 0.1681000E-01 0.4001000 
1 1 1    4    6   12 f   40.920   0.2409   41.280   0.3075   40.570   0.3709 0.7024000 0.4818000 
1 1 1    4    6   13 o   30.880   0.1915   30.800   0.2413   30.960   0.2974 -0.1604000 0.3830000 
1 1 1    4    6   14 o   30.570   0.2090   30.860   0.2983   30.280   0.2929 0.5798000 0.4181000 
1 1 1    4    6   15 o   15.730   0.1453   15.710   0.2069   15.760   0.2042 -0.4775000E-01 0.2907000 
1 1 1    4    6   16 o   17.920   0.1518   17.950   0.2161   17.880   0.2133 0.7151000E-01 0.3036000 
1 1 1    4    6   17 o   24.870   0.1808   24.910   0.2562   24.830   0.2552 0.8374000E-01 0.3616000 
1 1 1    4    6   18 o   34.120   0.2280   34.270   0.3240   33.970   0.3210 0.2990000 0.4560000 
1 1 1    4    6   19 o   41.560   0.2689   41.660   0.3813   41.460   0.3793 0.2000000 0.5378000 
1 1 1    4    6   20 o   38.620   0.2522   38.600   0.3565   38.640   0.3568 -0.4322000E-01 0.5044000 
1 1 1    4    6   21 o   33.330   0.2237   33.340   0.3165   33.320   0.3161 0.2700000E-01 0.4474000 
1 1 1    4    6   22 o   32.740   0.2204   32.620   0.3109   32.860   0.3124 -0.2464000 0.4407000 
1 1 1    4    6   23 o   27.120   0.1918   27.130   0.2723   27.110   0.2702 0.1983000E-01 0.3836000 
1 1 1    4    6   24 o   22.550   0.1703   22.760   0.2441   22.330   0.2375 0.4208000 0.3406000 
1 1 1    4    6   25 o   13.390   0.1391   13.500   0.1995   13.270   0.1939 0.2259000 0.2782000 
1 1 1    4    6   26 o   32.580   0.2199   32.920   0.3141   32.250   0.3079 0.6684000 0.4398000 
1 1 1    4    6   27 o   21.100   0.1646   21.310   0.2348   20.890   0.2307 0.4205000 0.3292000 
1 1 1    4    6   28 o   21.980   0.1691   21.980   0.2394   21.970   0.2389 0.1217000E-01 0.3382000 
1 1 1    4    6   29 o   13.550   0.1305   13.500   0.2031   13.600   0.1639 -0.1001000 0.2610000 
1 1 1    4    6   30 o   8.3490   0.1373   8.4850   0.2118   8.2140   0.1747 0.2711000 0.2745000 
1 1 1    4    6   31 o   29.840   0.1893   29.700   0.2917   29.980   0.2413 -0.2811000 0.3785000 
1 1 1    4    6   32 o   23.440   0.1613   23.260   0.2479   23.630   0.2063 -0.3665000 0.3225000 
1 1 1    4    6   33 o   12.840   0.1702   13.020   0.2959   12.660   0.1681 0.3511000 0.3403000 
1 1 1    4    6   34 o   6.9140   0.1520   6.7150   0.2221   7.1140   0.2074 -0.3995000 0.3039000 
1 1 1    4    6   35 o   9.4830   0.1416   9.5420   0.1927   9.4230   0.2074 0.1198000 0.2831000 
1 1 1    4    6   36 o   14.500   0.1985   14.830   0.1913   14.180   0.3479 0.6547000 0.3970000 
1 1 1    4    6   37 o   10.460   0.1412   10.720   0.1850   10.200   0.2135 0.5185000 0.2825000 
1 1 1    4    6   38 o   21.180   0.1568   20.920   0.1883   21.450   0.2506 -0.5325000 0.3135000 
1 1 1    4    6   39 o   1.3920   0.3980   1.2990   0.5022   1.4840   0.6176 -0.1852000 0.7960000 
1 1 1    4    6   40 o   16.680   0.1442   16.540   0.1702   16.830   0.2328 -0.2920000 0.2884000 
1 1 1    4    6   41 o   16.780   0.1242   16.620   0.1711   16.940   0.1800 -0.3124000 0.2484000 
1 1 1    4    6   42 o   12.270   0.1187   12.190   0.1633   12.340   0.1722 -0.1485000 0.2373000 
1 1 1    4    6   43 f   16.820   0.1171   17.020   0.1520   16.620   0.1782 0.3945000 0.2342000 
1 1 1    4    6   44 o   11.140   0.1147   11.000   0.1466   11.280   0.1764 -0.2768000 0.2293000 
1 1 1    4    6   45 o   7.2520   0.1317   7.2670   0.1653   7.2380   0.2051 0.2855000E-01 0.2634000 
1 1 1    4    6   46 o   18.180   0.1342   18.120   0.1567   18.230   0.2179 -0.1102000 0.2684000 
1 1 1    4    6   47 o   19.000   0.1361   19.100   0.1608   18.900   0.2197 0.1992000 0.2723000 
1 1 1    4    6   48 o   16.020   0.1295   15.890   0.1517   16.160   0.2100 -0.2738000 0.2591000 
1 1 1    4    6   49 o   12.890   0.1057   12.830   0.1456   12.960   0.1532 -0.1388000 0.2113000 
1 1 1    4    6   50 f   18.210   0.1128   18.180   0.1582   18.250   0.1609 -0.6861000E-01 0.2256000 
1 1 1    4    6   51 o   13.440   0.1063   13.440   0.1497   13.440   0.1509 -0.2645000E-02 0.2125000 
1 1 1    4    6   52 o   29.390   0.1590   29.660   0.2415   29.110   0.2069 0.5509000 0.3180000 
1 1 1    4    6   53 o   19.030   0.1255   19.050   0.1883   19.020   0.1659 0.2544000E-01 0.2509000 
1 1 1    4    6   54 o   12.790   0.1176   13.030   0.1753   12.540   0.1568 0.4939000 0.2353000 
1 1 1    4    6   55 o   22.210   0.1250   22.250   0.1757   22.170   0.1779 0.8013000E-01 0.2501000 
1 1 1    4    6   56 o   13.240   0.1108   13.290   0.1534   13.190   0.1599 0.1016000 0.2216000 
1 1 1    4    6   57 f   12.530   0.1180   12.660   0.1529   12.410   0.1797 0.2541000 0.2359000 
1 1 1    4    6   58 o   23.930   0.1313   23.960   0.1843   23.900   0.1871 0.5583000E-01 0.2627000 
1 1 1    4    6   59 o   16.930   0.1153   17.130   0.1613   16.720   0.1647 0.4089000 0.2305000 
1 1 1    4    6   60 o   11.170   0.1251   11.330   0.1593   11.020   0.1929 0.3035000 0.2502000 
1 1 1    4    6   61 o   2.0130   0.4537   2.2390   0.7009   1.7880   0.5764 0.4513000 0.9074000 
1 1 1    4    6   62 o   6.3200   0.1983   6.3580   0.3275   6.2830   0.2236 0.7438000E-01 0.3966000 
1 1 1    4    6   63 o   13.350   0.1334   13.390   0.1818   13.320   0.1953 0.7176000E-01 0.2668000 
1 1 1    4    6   64 o   8.7590   0.1410   8.6510   0.1777   8.8670   0.2189 -0.2155000 0.2819000 
1 1 1    4    6   65 o   13.040   0.1291   13.110   0.1618   12.970   0.2012 0.1471000 0.2582000 
1 1 1    4    6   66 o   31.950   0.2688   32.120   0.2557   31.780   0.4730 0.3387000 0.5376000 
1 1 1    4    6   67 o   27.890   0.2521   28.310   0.2355   27.470   0.4458 0.8465000 0.5041000 
1 1 1    4    6   68 o   23.950   0.1356   24.060   0.1909   23.840   0.1926 0.2165000 0.2712000 
1 1 1    4    6   69 o   23.660   0.1346   23.660   0.1886   23.650   0.1922 0.9743000E-02 0.2693000 
1 1 1    4    6   70 o   9.3270   0.1410   9.3750   0.2018   9.2790   0.1969 0.9598000E-01 0.2819000 
1 1 1    4    6   71 o   11.740   0.1331   12.040   0.1909   11.450   0.1857 0.5913000 0.2663000 
1 1 1    4    6   72 o   26.960   0.1546   27.180   0.2312   26.750   0.2053 0.4292000 0.3092000 
1 1 1    4    6   73 o   13.080   0.1266   12.920   0.1757   13.240   0.1824 -0.3154000 0.2533000 
1 1 1    4    6   74 o   11.100   0.1348   11.190   0.1846   11.000   0.1965 0.1867000 0.2696000 
1 1 1    4    6   75 o   12.690   0.1290   12.630   0.1791   12.750   0.1858 -0.1128000 0.2581000 
1 1 1    4    6   76 o   16.280   0.1297   16.400   0.1817   16.160   0.1851 0.2444000 0.2594000 
1 1 1    4    6   77 o   22.010   0.1442   21.870   0.1903   22.140   0.2167 -0.2633000 0.2884000 
1 1 1    4    6   78 o   14.550   0.1420   14.500   0.1871   14.600   0.2138 -0.9287000E-01 0.2841000 
1 1 1    4    6   79 o   21.880   0.1388   21.820   0.1949   21.950   0.1977 -0.1267000 0.2776000 
1 1 1    4    6   80 o   13.870   0.1382   14.220   0.1914   13.530   0.1994 0.6941000 0.2764000 
1 1 1    4    6   81 o   7.5290   0.1974   7.7760   0.2748   7.2810   0.2835 0.4957000 0.3948000 
1 1 1    4    6   82 o   5.7170   0.2741   5.6260   0.4105   5.8070   0.3635 -0.1807000 0.5482000 
1 1 1    4    6   83 o   7.1970   0.2444   7.3840   0.3748   7.0100   0.3138 0.3737000 0.4888000 
1 1 1    4    6   84 o   14.340   0.1547   14.390   0.2268   14.290   0.2103 0.1092000 0.3093000 
1 1 1    4    6   85 o   1.9580   0.4764   1.2610   0.5943   2.6550   0.7446 -1.394000 0.9527000 
1 1 1    4    6   86 o   4.0440   0.4069   3.6970   0.5645   4.3910   0.5863 -0.6933000 0.8139000 
1 1 1    4    6   87 o   16.970   0.1520   17.010   0.2204   16.930   0.2095 0.8518000E-01 0.3040000 
1 1 1    4    6   88 o   11.020   0.1813   10.800   0.2621   11.240   0.2506 -0.4430000 0.3626000 
1 1 1    4    6   89 o   17.110   0.1786   16.930   0.2901   17.300   0.2085 -0.3686000 0.3573000 
1 1 1    4    6   90 o   5.8250   0.3015   5.9320   0.4503   5.7190   0.4010 0.2129000 0.6030000 
1 1 1    4    6   91 o   7.4730   0.2232   7.8110   0.2956   7.1360   0.3347 0.6752000 0.4465000 
1 1 1    4    6   92 o   7.8300   0.2836   8.1350   0.2949   7.5250   0.4845 0.6096000 0.5671000 
1 1 1    4    6   93 o   15.160   0.2834   15.120   0.2100   15.190   0.5264 -0.7486000E-01 0.5667000 
1 1 1    4    6   94 f   6.3770   0.3418   6.4390   0.3445   6.3150   0.5905 0.1231000 0.6836000 
1 1 1    4    6   95 o   4.2300   0.4097   4.1770   0.5284   4.2830   0.6264 -0.1060000 0.8195000 
1 1 1    4    6   96 o   3.3860   0.4841   2.8600   0.7466   3.9110   0.6165 -1.051000 0.9682000 
1 1 1    4    6   97 o   8.1910   0.2312   8.3720   0.3311   8.0110   0.3228 0.3609000 0.4624000 
1 1 1    4    6   98 o   7.9260   0.2319   8.5380   0.3147   7.3140   0.3408 1.224000 0.4638000 
1 1 1    4    6   99 o   4.0570   0.3826   4.2290   0.5137   3.8840   0.5670 0.3454000 0.7651000 
1 1 1    4    6  100 o   3.2380   0.4722   3.1640   0.6805   3.3120   0.6547 -0.1480000 0.9443000 
1 1 1    4    6  101 o   6.5350   0.2471   6.4120   0.3517   6.6590   0.3471 -0.2469000 0.4941000 
1 1 1    4    6  102 o   7.6570   0.2194   7.9430   0.2943   7.3710   0.3255 0.5721000 0.4388000 
1 1 1    4    6  103 o   6.6560   0.2454   6.7280   0.3384   6.5840   0.3553 0.1445000 0.4907000 
1 1 1    4    6  104 o   3.8660   0.4300   4.4780   0.4824   3.2530   0.7121 1.225000 0.8601000 
1 1 1    4    6  105 o   3.9600   0.4147   3.6270   0.6180   4.2930   0.5532 -0.6659000 0.8294000 
1 1 1    4    6  106 o   3.3650   0.4596   3.0260   0.7175   3.7040   0.5744 -0.6788000 0.9191000 
1 1 1    4    6  107 o   7.8310   0.2378   8.0620   0.3615   7.6000   0.3090 0.4613000 0.4756000 
1 1 1    4    6  108 f   4.6400   0.3782   4.2830   0.6240   4.9970   0.4276 -0.7143000 0.7565000 
1 1 1    4    6  109 o   5.5860   0.3340   5.1000   0.5073   6.0720   0.4346 -0.9724000 0.6680000 
1 1 1    4    6  110 o   6.0350   0.3120   6.5660   0.4119   5.5040   0.4689 1.062000 0.6241000 
1 1 1    4    6  111 o   4.5240   0.3464   4.8180   0.4614   4.2300   0.5168 0.5879000 0.6928000 
1 1 1    4    6  112 o   4.6800   0.3567   4.7080   0.5319   4.6530   0.4755 0.5527000E-01 0.7135000 
1 1 1    4    6  113 o   2.2060   0.5643   2.4050   0.8476   2.0080   0.7451 0.3967000 1.129000 
1 1 1    4    6  114 o   2.2640   0.5239   1.7820   0.7688   2.7460   0.7119 -0.9639000 1.048000 
1 1 1    4    8    0 o   64.010   0.5645   64.010   0.5645   64.010   0.5645 0.000000 0.000000 
1 1 1    4    8    1 o   28.660   0.2028   28.690   0.2864   28.630   0.2874 0.6206000E-01 0.4057000 
1 1 1    4    8    2 o   57.580   0.3619   57.710   0.5128   57.450   0.5107 0.2638000 0.7237000 
1 1 1    4    8    3 o   28.370   0.2011   28.360   0.2850   28.370   0.2839 -0.1092000E-01 0.4023000 
1 1 1    4    8    4 o   58.480   0.3671   58.510   0.5194   58.450   0.5189 0.6446000E-01 0.7342000 
1 1 1    4    8    5 o   47.340   0.3033   47.460   0.4301   47.230   0.4277 0.2375000 0.6066000 
1 1 1    4    8    6 o   27.460   0.2001   27.850   0.2901   27.080   0.2757 0.7722000 0.4002000 
1 1 1    4    8    7 o   28.640   0.2054   28.760   0.2961   28.530   0.2848 0.2322000 0.4108000 
1 1 1    4    8    8 o   8.2580   0.1706   8.3860   0.2412   8.1290   0.2414 0.2571000 0.3413000 
1 1 1    4    8    9 o   21.840   0.1758   21.690   0.2524   22.000   0.2449 -0.3088000 0.3517000 
1 1 1    4    8   10 o   31.790   0.2030   32.000   0.3161   31.580   0.2549 0.4223000 0.4061000 
1 1 1    4    8   11 o   19.680   0.1692   19.900   0.2424   19.460   0.2361 0.4352000 0.3384000 
1 1 1    4    8   12 o   35.790   0.2430   35.760   0.3438   35.810   0.3435 -0.5975000E-01 0.4860000 
1 1 1    4    8   13 o   14.530   0.1573   14.550   0.2219   14.520   0.2231 0.2239000E-01 0.3147000 
1 1 1    4    8   14 o   22.630   0.1805   22.350   0.2550   22.910   0.2557 -0.5609000 0.3611000 
1 1 1    4    8   15 o   19.030   0.1683   19.110   0.2410   18.950   0.2351 0.1567000 0.3367000 
1 1 1    4    8   16 o   25.340   0.1926   25.600   0.2751   25.080   0.2697 0.5172000 0.3853000 
1 1 1    4    8   17 o   36.740   0.2486   36.830   0.3524   36.650   0.3507 0.1822000 0.4972000 
1 1 1    4    8   18 o   19.350   0.1709   19.310   0.2436   19.390   0.2397 -0.8339000E-01 0.3418000 
1 1 1    4    8   19 o   11.400   0.1594   11.370   0.2292   11.420   0.2216 -0.4976000E-01 0.3189000 
1 1 1    4    8   20 o   31.310   0.2219   31.410   0.3156   31.210   0.3119 0.2063000 0.4437000 
1 1 1    4    8   21 o   23.040   0.1851   23.080   0.2636   23.000   0.2598 0.7369000E-01 0.3701000 
1 1 1    4    8   22 o   12.560   0.1597   12.740   0.2305   12.390   0.2210 0.3448000 0.3193000 
1 1 1    4    8   23 o   37.990   0.2561   38.160   0.3636   37.820   0.3607 0.3373000 0.5122000 
1 1 1    4    8   24 o   32.380   0.2269   32.460   0.3219   32.290   0.3198 0.1788000 0.4538000 
1 1 1    4    8   25 o   16.840   0.1639   16.840   0.2317   16.830   0.2319 0.1218000E-01 0.3279000 
1 1 1    4    8   26 o   12.160   0.1626   12.410   0.2326   11.910   0.2272 0.5057000 0.3251000 
1 1 1    4    8   27 o   30.320   0.2685   30.320   0.4407   30.320   0.3070 -0.7355000E-02 0.5370000 
1 1 1    4    8   28 o   21.560   0.2232   21.620   0.3681   21.500   0.2527 0.1211000 0.4464000 
1 1 1    4    8   29 o   14.580   0.2086   14.630   0.3504   14.530   0.2265 0.1090000 0.4173000 
1 1 1    4    8   30 o   2.4830   0.4243   2.2700   0.6447   2.6970   0.5516 -0.4270000 0.8485000 
1 1 1    4    8   31 o   9.9200   0.1677   10.010   0.2401   9.8320   0.2343 0.1751000 0.3355000 
1 1 1    4    8   32 o   10.480   0.2452   10.670   0.2433   10.290   0.4258 0.3852000 0.4904000 
1 1 1    4    8   33 o   14.270   0.2235   14.210   0.2350   14.330   0.3802 -0.1209000 0.4470000 
1 1 1    4    8   34 o   12.490   0.2368   12.880   0.2321   12.100   0.4129 0.7720000 0.4737000 
1 1 1    4    8   35 o   15.820   0.1654   15.870   0.2342   15.780   0.2335 0.8637000E-01 0.3307000 
1 1 1    4    8   36 o   11.330   0.1681   11.620   0.2386   11.050   0.2369 0.5696000 0.3362000 
1 1 1    4    8   37 o   4.5580   0.3045   4.1660   0.4676   4.9500   0.3903 -0.7840000 0.6091000 
1 1 1    4    8   38 o   12.310   0.1630   12.110   0.2456   12.500   0.2146 -0.3859000 0.3261000 
1 1 1    4    8   39 o   1.8170   0.4642   1.9060   0.6906   1.7280   0.6205 0.1784000 0.9284000 
1 1 1    4    8   40 o   9.8340   0.2042   9.5680   0.3555   10.100   0.2012 -0.5316000 0.4085000 
1 1 1    4    8   41 o   7.8700   0.1807   7.8580   0.2832   7.8810   0.2244 -0.2270000E-01 0.3613000 
1 1 1    4    8   42 o   7.6020   0.1850   7.5780   0.2906   7.6260   0.2289 -0.4799000E-01 0.3699000 
1 1 1    4    8   43 o   13.470   0.1483   13.370   0.2223   13.570   0.1964 -0.1990000 0.2966000 
1 1 1    4    8   44 o   7.4590   0.1737   7.4960   0.2581   7.4210   0.2324 0.7486000E-01 0.3473000 
1 1 1    4    8   45 o   11.660   0.1497   11.600   0.2230   11.710   0.1998 -0.1147000 0.2994000 
1 1 1    4    8   46 o   18.190   0.1535   18.260   0.2307   18.110   0.2025 0.1500000 0.3069000 
1 1 1    4    8   47 o   19.430   0.1431   19.550   0.1990   19.310   0.2056 0.2453000 0.2862000 
1 1 1    4    8   48 o   26.410   0.1649   26.480   0.2306   26.350   0.2358 0.1288000 0.3299000 
1 1 1    4    8   49 o   14.280   0.1369   14.310   0.1898   14.250   0.1975 0.5803000E-01 0.2739000 
1 1 1    4    8   50 o   13.020   0.1365   12.920   0.1895   13.120   0.1966 -0.2045000 0.2731000 
1 1 1    4    8   51 o   7.4530   0.1649   7.4370   0.2301   7.4700   0.2364 -0.3306000E-01 0.3299000 
1 1 1    4    8   52 o   25.860   0.1639   25.930   0.2296   25.800   0.2340 0.1312000 0.3278000 
1 1 1    4    8   53 o   19.510   0.1450   19.580   0.2025   19.450   0.2076 0.1285000 0.2900000 
1 1 1    4    8   54 o   18.810   0.1442   18.670   0.2004   18.960   0.2073 -0.2931000 0.2883000 
1 1 1    4    8   55 o   24.230   0.1587   24.330   0.2214   24.140   0.2275 0.1898000 0.3174000 
1 1 1    4    8   56 o   44.720   0.2406   44.530   0.3372   44.900   0.3433 -0.3671000 0.4812000 
1 1 1    4    8   57 o   12.100   0.2177   12.320   0.3482   11.880   0.2613 0.4441000 0.4353000 
1 1 1    4    8   58 o   21.800   0.2151   21.670   0.3707   21.930   0.2184 -0.2608000 0.4302000 
1 1 1    4    8   59 o   7.3550   0.1905   7.5580   0.2790   7.1510   0.2595 0.4067000 0.3810000 
1 1 1    4    8   60 o   1.7030   0.4597   1.1900   0.5325   2.2160   0.7494 -1.026000 0.9194000 
1 1 1    4    8   61 o   29.390   0.1915   29.630   0.2188   29.140   0.3144 0.4853000 0.3831000 
1 1 1    4    8   62 o   5.9210   0.5094   6.8060   0.2418   5.0360   0.9897 1.770000 1.019000 
1 1 1    4    8   63 o   30.690   0.2770   30.240   0.2514   31.150   0.4936 -0.9092000 0.5540000 
1 1 1    4    8   64 o   15.500   0.1615   15.810   0.1787   15.200   0.2689 0.6098000 0.3229000 
1 1 1    4    8   65 o   21.940   0.1467   21.790   0.1897   22.090   0.2238 -0.2956000 0.2934000 
1 1 1    4    8   66 o   7.9400   0.1761   8.1080   0.2207   7.7710   0.2746 0.3370000 0.3523000 
1 1 1    4    8   67 o   25.530   0.1654   25.570   0.2294   25.480   0.2385 0.9348000E-01 0.3309000 
1 1 1    4    8   68 o   5.3070   0.2433   5.1920   0.3256   5.4230   0.3615 -0.2312000 0.4866000 
1 1 1    4    8   69 o   10.810   0.1463   10.680   0.2130   10.940   0.2007 -0.2577000 0.2926000 
1 1 1    4    8   70 o   19.600   0.1416   19.740   0.2097   19.450   0.1904 0.2889000 0.2832000 
1 1 1    4    8   71 o   18.740   0.1412   18.780   0.1876   18.700   0.2110 0.7463000E-01 0.2823000 
1 1 1    4    8   72 f   16.340   0.1420   16.190   0.1878   16.500   0.2130 -0.3097000 0.2840000 
1 1 1    4    8   73 o   16.140   0.1424   16.230   0.1878   16.060   0.2140 0.1665000 0.2847000 
1 1 1    4    8   74 o   11.870   0.1612   12.030   0.2047   11.710   0.2492 0.3223000 0.3225000 
1 1 1    4    8   75 o   18.250   0.1381   18.250   0.1930   18.240   0.1974 0.1239000E-01 0.2761000 
1 1 1    4    8   76 o   6.7200   0.2275   6.5240   0.3431   6.9150   0.2988 -0.3906000 0.4549000 
1 1 1    4    8   77 o   3.8020   0.3955   4.3140   0.4975   3.2890   0.6150 1.026000 0.7910000 
1 1 1    4    8   78 o   15.780   0.1533   15.820   0.2289   15.750   0.2041 0.7620000E-01 0.3066000 
1 1 1    4    8   79 o   10.060   0.1691   10.260   0.2264   9.8530   0.2513 0.4114000 0.3383000 
1 1 1    4    8   80 o   15.140   0.1468   15.170   0.2064   15.110   0.2089 0.6477000E-01 0.2937000 
1 1 1    4    8   81 o   3.0230   0.4752   3.0620   0.6458   2.9850   0.6972 0.7735000E-01 0.9503000 
1 1 1    4    8   82 o   5.7630   0.2678   5.7970   0.3683   5.7290   0.3888 0.6838000E-01 0.5355000 
1 1 1    4    8   83 o   6.9580   0.2349   7.0300   0.3309   6.8870   0.3334 0.1421000 0.4697000 
1 1 1    4    8   84 o   9.3040   0.1994   9.3580   0.2778   9.2500   0.2862 0.1076000 0.3988000 
1 1 1    4    8   85 o   6.7110   0.2561   6.4350   0.3752   6.9870   0.3485 -0.5528000 0.5121000 
1 1 1    4    8   86 o   16.050   0.1589   16.040   0.2314   16.070   0.2179 -0.3328000E-01 0.3178000 
1 1 1    4    8   87 o   6.7980   0.2982   7.0480   0.4742   6.5470   0.3618 0.5010000 0.5964000 
1 1 1    4    8   88 o   2.4450   0.5869   2.4950   0.8652   2.3940   0.7933 0.1010000 1.174000 
1 1 1    4    8   89 o   3.6320   0.4868   3.1330   0.7025   4.1300   0.6742 -0.9970000 0.9737000 
1 1 1    4    8   90 o   12.780   0.2250   13.100   0.2228   12.460   0.3909 0.6432000 0.4499000 
1 1 1    4    8   91 o   2.8520   0.5735   2.5390   0.7683   3.1660   0.8517 -0.6270000 1.147000 
1 1 1    4    8   92 o   7.4840   0.3114   7.5420   0.3064   7.4260   0.5423 0.1170000 0.6229000 
1 1 1    4    8   93 o   5.1600   0.3382   5.3860   0.4116   4.9330   0.5369 0.4524000 0.6765000 
1 1 1    4    8   94 o   1.5060   0.4725   1.7690   0.7291   1.2440   0.6012 0.5252000 0.9450000 
1 1 1    4    8   95 o   4.3490   0.3832   4.4890   0.5397   4.2090   0.5440 0.2797000 0.7663000 
1 1 1    4    8   96 o   6.5160   0.2687   6.7780   0.3760   6.2540   0.3840 0.5236000 0.5374000 
1 1 1    4    8   97 o   1.4820   0.4701   1.6590   0.7100   1.3060   0.6162 0.3528000 0.9402000 
1 1 1    4    8   98 o   7.3850   0.2258   7.2570   0.3200   7.5120   0.3186 -0.2549000 0.4516000 
1 1 1    4    8   99 o   4.3030   0.3715   4.2600   0.4943   4.3460   0.5548 -0.8608000E-01 0.7431000 
1 1 1    4    8  100 o   6.2180   0.2726   5.9460   0.3726   6.4910   0.3980 -0.5454000 0.5452000 
1 1 1    4    8  101 o   6.0340   0.2816   6.3560   0.3571   5.7120   0.4355 0.6444000 0.5632000 
1 1 1    4    8  102 o   1.6780   0.4896   1.3140   0.6168   2.0420   0.7604 -0.7276000 0.9791000 
1 1 1    4    8  103 o   3.7320   0.4144   3.3920   0.6443   4.0730   0.5214 -0.6811000 0.8288000 
1 1 1    4    8  104 o   2.7860   0.6122   3.1380   0.9720   2.4340   0.7445 0.7048000 1.224000 
1 1 1    4    8  105 o   9.2830   0.2319   9.1150   0.3268   9.4510   0.3291 -0.3354000 0.4638000 
1 1 1    4    8  106 o   8.7980   0.2141   9.0320   0.2751   8.5650   0.3283 0.4674000 0.4283000 
1 1 1    4    8  107 o   5.7350   0.2987   5.9020   0.3761   5.5680   0.4642 0.3337000 0.5974000 
1 1 1    4    8  108 o   6.8430   0.2415   6.8160   0.3365   6.8710   0.3465 -0.5519000E-01 0.4830000 
1 1 1    4    8  109 o   2.5460   0.5426   2.6610   0.7859   2.4310   0.7483 0.2301000 1.085000 
1 1 1    4    8  110 o   4.5290   0.3606   5.0060   0.4783   4.0510   0.5398 0.9546000 0.7212000 
1 1 1    4    8  111 o   1.8750   0.5264   1.7670   0.7300   1.9820   0.7587 -0.2151000 1.053000 
1 1 1    4    8  112 o   3.0390   0.4874   3.4050   0.6298   2.6730   0.7442 0.7327000 0.9749000 
1 1 1    4   10    0 o   6.0740   0.3400   6.0740   0.3400   6.0740   0.3400 0.000000 0.000000 
1 1 1    4   10    1 o   43.520   0.2877   43.370   0.4058   43.670   0.4081 -0.3007000 0.5755000 
1 1 1    4   10    2 o   22.170   0.2263   22.450   0.3710   21.890   0.2591 0.5596000 0.4525000 
1 1 1    4   10    3 o   14.550   0.1696   14.370   0.2430   14.730   0.2367 -0.3609000 0.3392000 
1 1 1    4   10    4 o   26.050   0.1850   26.190   0.2373   25.900   0.2839 0.2872000 0.3700000 
1 1 1    4   10    5 o   34.040   0.2184   34.040   0.2785   34.040   0.3366 0.1678000E-02 0.4369000 
1 1 1    4   10    6 o   41.850   0.2555   42.030   0.3272   41.660   0.3926 0.3654000 0.5111000 
1 1 1    4   10    7 o   30.740   0.2250   30.820   0.3239   30.670   0.3125 0.1480000 0.4501000 
1 1 1    4   10    8 o   8.9500   0.1964   9.2870   0.2905   8.6140   0.2644 0.6732000 0.3928000 
1 1 1    4   10    9 o   37.990   0.2973   37.870   0.3022   38.110   0.5120 -0.2433000 0.5945000 
1 1 1    4   10   10 o   3.3850   0.4224   3.4280   0.4670   3.3420   0.7040 0.8590000E-01 0.8448000 
1 1 1    4   10   11 o   5.8240   0.2373   5.9420   0.2960   5.7060   0.3709 0.2358000 0.4746000 
1 1 1    4   10   12 o   10.230   0.1720   10.250   0.2168   10.200   0.2669 0.4928000E-01 0.3439000 
1 1 1    4   10   13 o   7.9620   0.1971   7.9600   0.2532   7.9630   0.3021 -0.3328000E-02 0.3942000 
1 1 1    4   10   14 o   36.550   0.2340   36.150   0.2924   36.940   0.3656 -0.7860000 0.4681000 
1 1 1    4   10   15 o   21.470   0.1747   21.650   0.2200   21.280   0.2714 0.3689000 0.3494000 
1 1 1    4   10   16 o   11.300   0.1711   11.260   0.2199   11.350   0.2622 -0.8181000E-01 0.3422000 
1 1 1    4   10   17 o   10.330   0.1789   10.380   0.2223   10.280   0.2802 0.1012000 0.3577000 
1 1 1    4   10   18 o   14.200   0.2308   14.400   0.3840   14.010   0.2560 0.3941000 0.4615000 
1 1 1    4   10   19 o   18.660   0.2565   18.700   0.3877   18.630   0.3359 0.6866000E-01 0.5130000 
1 1 1    4   10   20 o   7.1390   0.3225   6.8980   0.5272   7.3800   0.3717 -0.4818000 0.6451000 
1 1 1    4   10   21 o   8.2630   0.2336   8.1100   0.3055   8.4160   0.3535 -0.3059000 0.4672000 
1 1 1    4   10   22 o   4.4580   0.3618   4.6100   0.4766   4.3060   0.5444 0.3036000 0.7235000 
1 1 1    4   10   23 o   5.7170   0.2931   5.7570   0.3888   5.6770   0.4388 0.7986000E-01 0.5862000 
1 1 1    4   10   24 o   1.4760   0.6506   1.4760   0.6506  ?   ?       ?      ? 
1 1 1    4   10   25 o   20.600   0.2516   20.910   0.2771   20.290   0.4199 0.6236000 0.5031000 
1 1 1    4   10   26 o   19.820   0.2544   19.970   0.2721   19.670   0.4298 0.2970000 0.5087000 
1 1 1    4   10   27 o   9.5710   0.2878   9.7550   0.3100   9.3870   0.4849 0.3672000 0.5755000 
1 1 1    4   10   28 o   10.970   0.1974   11.120   0.2867   10.820   0.2715 0.3031000 0.3948000 
1 1 1    4   10   29 o   12.070   0.1908   11.880   0.2834   12.270   0.2557 -0.3857000 0.3817000 
1 1 1    4   10   30 o   11.080   0.2298   11.320   0.3747   10.840   0.2662 0.4813000 0.4596000 
1 1 1    4   10   31 o   5.1100   0.3823   5.2720   0.6398   4.9490   0.4186 0.3229000 0.7646000 
1 1 1    4   10   32 o   27.040   0.2601   26.920   0.4228   27.170   0.3031 -0.2407000 0.5202000 
1 1 1    4   10   33 o   6.7910   0.2964   7.3470   0.4701   6.2340   0.3612 1.113000 0.5928000 
1 1 1    4   10   34 o   3.2690   0.5356   3.8060   0.8085   2.7310   0.7026 1.075000 1.071000 
1 1 1    4   10   35 o   18.650   0.1906   18.500   0.2725   18.800   0.2667 -0.3049000 0.3813000 
1 1 1    4   10   36 o   5.4310   0.2860   5.7550   0.4040   5.1070   0.4050 0.6472000 0.5720000 
1 1 1    4   10   37 o   2.6660   0.5036   3.2060   0.6987   2.1270   0.7256 1.080000 1.007000 
1 1 1    4   10   38 f   17.500   0.1877   17.470   0.2682   17.540   0.2625 -0.7001000E-01 0.3753000 
1 1 1    4   10   39 o   13.700   0.1872   13.800   0.2677   13.600   0.2617 0.2003000 0.3744000 
1 1 1    4   10   40 o   15.310   0.2095   15.300   0.2684   15.310   0.3217 -0.8370000E-02 0.4190000 
1 1 1    4   10   41 o   5.8510   0.3123   5.8150   0.4230   5.8860   0.4594 -0.7142000E-01 0.6245000 
1 1 1    4   10   42 o   4.9740   0.3258   4.7600   0.4888   5.1890   0.4307 -0.4290000 0.6515000 
1 1 1    4   10   43 o   11.510   0.2466   11.930   0.4099   11.090   0.2744 0.8495000 0.4932000 
1 1 1    4   10   44 f   16.100   0.1968   16.320   0.2869   15.880   0.2696 0.4391000 0.3937000 
1 1 1    4   10   45 o   22.330   0.2029   22.200   0.2883   22.450   0.2857 -0.2479000 0.4059000 
1 1 1    4   10   46 f   16.690   0.1763   16.930   0.2787   16.440   0.2160 0.4982000 0.3526000 
1 1 1    4   10   47 o   3.4750   0.4381   3.2890   0.7415   3.6600   0.4669 -0.3709000 0.8763000 
1 1 1    4   10   48 o   31.830   0.2922   32.580   0.4893   31.080   0.3195 1.500000 0.5844000 
1 1 1    4   10   49 o   25.610   0.1958   25.740   0.3064   25.480   0.2439 0.2524000 0.3916000 
1 1 1    4   10   50 o   30.620   0.2128   30.380   0.3291   30.860   0.2697 -0.4767000 0.4255000 
1 1 1    4   10   51 o   15.560   0.2389   15.540   0.3921   15.580   0.2729 -0.3547000E-01 0.4777000 
1 1 1    4   10   52 f   16.280   0.2241   16.350   0.3902   16.200   0.2206 0.1480000 0.4482000 
1 1 1    4   10   53 o   11.580   0.2436   11.570   0.4260   11.590   0.2362 -0.1868000E-01 0.4871000 
1 1 1    4   10   54 o   26.970   0.1769   27.050   0.2482   26.890   0.2520 0.1574000 0.3537000 
1 1 1    4   10   55 o   7.4970   0.1974   7.2740   0.2753   7.7190   0.2830 -0.4451000 0.3948000 
1 1 1    4   10   56 o   14.750   0.1804   14.490   0.2193   15.000   0.2866 -0.5030000 0.3609000 
1 1 1    4   10   57 o   9.1250   0.3644   9.6680   0.2460   8.5830   0.6861 1.084000 0.7289000 
1 1 1    4   10   58 o   14.880   0.2765   14.660   0.2197   15.090   0.5075 -0.4310000 0.5530000 
1 1 1    4   10   59 o   32.020   0.2202   32.090   0.2740   31.940   0.3447 0.1441000 0.4403000 
1 1 1    4   10   60 o   20.840   0.1625   20.840   0.2270   20.840   0.2327 0.2390000E-02 0.3250000 
1 1 1    4   10   61 o   11.030   0.1737   11.080   0.2423   10.980   0.2490 0.9216000E-01 0.3474000 
1 1 1    4   10   62 o   18.580   0.1859   18.940   0.2932   18.230   0.2287 0.7144000 0.3718000 
1 1 1    4   10   63 o   14.020   0.1624   14.000   0.2226   14.040   0.2365 -0.4865000E-01 0.3248000 
1 1 1    4   10   64 o   11.190   0.1814   11.400   0.2332   10.970   0.2780 0.4352000 0.3629000 
1 1 1    4   10   65 o   14.840   0.1698   14.870   0.2218   14.800   0.2572 0.7288000E-01 0.3396000 
1 1 1    4   10   66 o   12.650   0.1780   12.780   0.2308   12.530   0.2711 0.2486000 0.3560000 
1 1 1    4   10   67 o   27.220   0.1798   26.980   0.2487   27.460   0.2596 -0.4869000 0.3595000 
1 1 1    4   10   68 o   10.920   0.1879   10.980   0.2571   10.860   0.2739 0.1267000 0.3757000 
1 1 1    4   10   69 o   10.690   0.2017   10.430   0.3010   10.950   0.2684 -0.5261000 0.4033000 
1 1 1    4   10   70 o   21.980   0.1878   22.070   0.2849   21.900   0.2448 0.1762000 0.3757000 
1 1 1    4   10   71 o   16.180   0.1855   16.080   0.2803   16.270   0.2432 -0.1997000 0.3711000 
1 1 1    4   10   72 o   3.2890   0.4919   2.5320   0.7603   4.0450   0.6243 -1.513000 0.9838000 
1 1 1    4   10   73 o   14.780   0.1735   14.590   0.2393   14.960   0.2513 -0.3742000 0.3470000 
1 1 1    4   10   74 o   7.9840   0.2388   7.4550   0.3471   8.5130   0.3281 -1.058000 0.4776000 
1 1 1    4   10   75 o   9.0730   0.2179   8.8790   0.2952   9.2670   0.3205 -0.3882000 0.4357000 
1 1 1    4   10   76 o   5.1340   0.3480   5.4410   0.4286   4.8260   0.5483 0.6157000 0.6959000 
1 1 1    4   10   77 o   7.2330   0.2523   7.3670   0.3516   7.0990   0.3619 0.2675000 0.5046000 
1 1 1    4   10   78 o   10.840   0.2032   10.870   0.2797   10.810   0.2948 0.6020000E-01 0.4064000 
1 1 1    4   10   79 o   6.7700   0.2810   6.1540   0.4144   7.3860   0.3796 -1.233000 0.5620000 
1 1 1    4   10   80 o   7.6150   0.2743   7.3270   0.3907   7.9020   0.3852 -0.5750000 0.5487000 
1 1 1    4   10   81 o   4.9030   0.3965   4.6560   0.5806   5.1500   0.5402 -0.4945000 0.7931000 
1 1 1    4   10   82 o   7.8130   0.2378   7.9290   0.2977   7.6970   0.3708 0.2327000 0.4755000 
1 1 1    4   10   83 o   4.4340   0.4082   4.6720   0.4711   4.1960   0.6667 0.4761000 0.8163000 
1 1 1    4   10   84 o   2.8460   0.6575   2.4140   0.8945   3.2770   0.9639 -0.8633000 1.315000 
1 1 1    4   10   85 o   5.9650   0.4170   6.0650   0.5236   5.8640   0.6492 0.2014000 0.8340000 
1 1 1    4   10   86 o   4.0030   0.5762   4.1560   0.7375   3.8510   0.8854 0.3048000 1.152000 
1 1 1    4   10   87 o   10.690   0.2107   10.960   0.2584   10.420   0.3330 0.5444000 0.4215000 
1 1 1    4   10   88 o   14.070   0.2201   14.150   0.2456   13.980   0.3653 0.1702000 0.4402000 
1 1 1    4   10   89 o   4.1360   0.5276   3.7940   0.6082   4.4790   0.8622 -0.6848000 1.055000 
1 1 1    4   10   90 o   9.9440   0.2216   9.8050   0.3030   10.080   0.3236 -0.2778000 0.4433000 
1 1 1    4   10   91 o   9.1470   0.2261   9.5730   0.2756   8.7220   0.3585 0.8516000 0.4522000 
1 1 1    4   10   92 f   4.9210   0.4728   5.5730   0.4219   4.2690   0.8462 1.304000 0.9455000 
1 1 1    4   10   93 o   2.2240   0.5811   1.4420   0.6670   3.0050   0.9518 -1.563000 1.162000 
1 1 1    4   10   94 o   9.0520   0.2486   9.0440   0.3193   9.0600   0.3810 -0.1537000E-01 0.4972000 
1 1 1    4   10   95 o   1.8940   0.5217   1.4830   0.6726   2.3040   0.7976 -0.8214000 1.043000 
1 1 1    4   10   96 o   5.2860   0.2982   4.9720   0.4384   5.5990   0.4042 -0.6275000 0.5963000 
1 1 1    4   10   97 o   3.2990   0.4889   3.3190   0.6845   3.2790   0.6983 0.4009000E-01 0.9779000 
1 1 1    4   10   98 o   1.5600   0.4847   1.4420   0.6534   1.6770   0.7162 -0.2345000 0.9695000 
1 1 1    4   10   99 o   2.0580   0.5471   2.4040   0.8359   1.7130   0.7060 0.6910000 1.094000 
1 1 1    4   10  100 f   2.2880   0.6273   2.5810   0.9964   1.9950   0.7624 0.5860000 1.255000 
1 1 1    4   10  101 o   1.8300   0.5309   2.2440   0.8434   1.4150   0.6450 0.8286000 1.062000 
1 1 1    4   10  102 o   3.6510   0.4371   2.8080   0.7349   4.4940   0.4735 -1.686000 0.8742000 
1 1 1    4   10  103 o   4.1600   0.3943   4.0750   0.5334   4.2450   0.5810 -0.1705000 0.7887000 
1 1 1    4   10  104 o   1.4340   0.4492   1.1060   0.5399   1.7610   0.7181 -0.6550000 0.8984000 
1 1 1    4   10  105 o   1.2820   0.4278   1.1950   0.5766   1.3690   0.6320 -0.1740000 0.8556000 
1 1 1    4   10  106 o   2.0210   0.5328   1.9110   0.7596   2.1320   0.7473 -0.2206000 1.066000 
1 1 1    4   10  107 o   2.2410   0.5441   2.4660   0.7852   2.0160   0.7534 0.4498000 1.088000 
1 1 1    4   10  108 o   4.2410   0.3553   4.4340   0.4748   4.0480   0.5288 0.3862000 0.7106000 
1 1 1    4   10  109 o   2.7380   0.5076   3.2500   0.6538   2.2250   0.7767 1.024000 1.015000 
1 1 1    4   10  110 o   4.8130   0.3717   5.6450   0.3956   3.9810   0.6293 1.664000 0.7434000 
1 1 1    4   12    0 o   8.0840   0.3508   8.0840   0.3508   8.0840   0.3508 0.000000 0.000000 
1 1 1    4   12    1 o   8.9940   0.2292   8.8740   0.3345   9.1150   0.3135 -0.2411000 0.4585000 
1 1 1    4   12    2 o   11.850   0.2031   12.120   0.2881   11.590   0.2864 0.5315000 0.4062000 
1 1 1    4   12    3 o   20.980   0.2815  ?   ?    20.980   0.2815      ?      ? 
1 1 1    4   12    5 o   8.9940   0.2781   9.6290   0.4476   8.3590   0.3303 1.269000 0.5563000 
1 1 1    4   12    6 o   23.460   0.2862   23.580   0.4059   23.330   0.4034 0.2515000 0.5723000 
1 1 1    4   12    7 o   7.7800   0.3490   7.2380   0.5194   8.3220   0.4663 -1.084000 0.6980000 
1 1 1    4   12    8 o   11.280   0.2087   11.470   0.3044   11.100   0.2858 0.3703000 0.4175000 
1 1 1    4   12    9 o   2.8430   0.5046   2.4970   0.7318   3.1890   0.6949 -0.6920000 1.009000 
1 1 1    4   12   10 o   12.960   0.2264   12.790   0.2441   13.120   0.3814 -0.3357000 0.4528000 
1 1 1    4   12   11 o   3.6090   0.4506   3.8710   0.5533   3.3470   0.7113 0.5242000 0.9012000 
1 1 1    4   12   12 o   11.130   0.2051   10.890   0.2559   11.370   0.3206 -0.4764000 0.4102000 
1 1 1    4   12   13 o   27.090   0.2770   26.770   0.2591   27.400   0.4897 -0.6325000 0.5541000 
1 1 1    4   12   14 o   5.1900   0.4452   4.6550   0.4442   5.7250   0.7716 -1.070000 0.8903000 
1 1 1    4   12   15 o   2.9600   0.6390   2.7160   0.6872   3.2040   1.0780 -0.4878000 1.278000 
1 1 1    4   12   16 o   14.900   0.2675   14.750   0.2369   15.060   0.4796 -0.3148000 0.5349000 
1 1 1    4   12   17 o   14.530   0.1855   14.570   0.2385   14.490   0.2842 0.8621000E-01 0.3710000 
1 1 1    4   12   18 f   11.960   0.1983   11.890   0.2455   12.020   0.3113 -0.1286000 0.3965000 
1 1 1    4   12   19 o   19.000   0.1861   19.150   0.2377   18.850   0.2864 0.3025000 0.3722000 
1 1 1    4   12   20 o   18.760   0.2069   18.730   0.2975   18.790   0.2876 -0.6226000E-01 0.4138000 
1 1 1    4   12   21 o   13.890   0.2137   13.860   0.3157   13.920   0.2880 -0.5732000E-01 0.4274000 
1 1 1    4   12   22 f   17.510   0.2051   17.840   0.2911   17.180   0.2890 0.6697000 0.4102000 
1 1 1    4   12   23 o   10.880   0.2235   10.650   0.3282   11.120   0.3033 -0.4672000 0.4469000 
1 1 1    4   12   24 o   10.070   0.2332   9.9480   0.3395   10.200   0.3199 -0.2530000 0.4664000 
1 1 1    4   12   25 o   4.7220   0.4145   4.5430   0.6336   4.9010   0.5345 -0.3582000 0.8289000 
1 1 1    4   12   26 o   4.5010   0.4373   3.9200   0.7014   5.0820   0.5225 -1.162000 0.8747000 
1 1 1    4   12   27 o   8.3320   0.2621   7.9740   0.3875   8.6900   0.3530 -0.7161000 0.5242000 
1 1 1    4   12   28 o   18.470   0.2068   18.650   0.2991   18.280   0.2856 0.3671000 0.4135000 
1 1 1    4   12   29 o   14.360   0.2067   14.070   0.2981   14.650   0.2863 -0.5798000 0.4133000 
1 1 1    4   12   30 o   10.620   0.2245   10.430   0.3300   10.810   0.3045 -0.3835000 0.4490000 
1 1 1    4   12   31 o   15.910   0.2045   15.910   0.2934   15.920   0.2850 -0.9251000E-02 0.4090000 
1 1 1    4   12   32 o   17.030   0.2052   17.180   0.2938   16.880   0.2866 0.3038000 0.4104000 
1 1 1    4   12   33 o   22.470   0.2151   22.770   0.3086   22.180   0.2997 0.5874000 0.4302000 
1 1 1    4   12   34 o   16.010   0.2076   16.290   0.2978   15.720   0.2893 0.5777000 0.4152000 
1 1 1    4   12   35 o   7.9550   0.2668   8.0370   0.3954   7.8730   0.3583 0.1648000 0.5336000 
1 1 1    4   12   36 o   29.840   0.2395   30.050   0.3422   29.630   0.3350 0.4149000 0.4789000 
1 1 1    4   12   37 o   16.960   0.2103   16.850   0.3041   17.070   0.2905 -0.2195000 0.4206000 
1 1 1    4   12   38 o   13.700   0.2124   13.780   0.3108   13.620   0.2895 0.1621000 0.4248000 
1 1 1    4   12   39 o   21.690   0.2158   22.000   0.3088   21.380   0.3015 0.6165000 0.4316000 
1 1 1    4   12   40 o   16.760   0.2113   16.720   0.3038   16.800   0.2937 -0.7822000E-01 0.4226000 
1 1 1    4   12   41 o   19.160   0.2120   19.210   0.3023   19.110   0.2974 0.1068000 0.4241000 
1 1 1    4   12   42 o   9.9140   0.2452   10.060   0.3535   9.7700   0.3398 0.2875000 0.4904000 
1 1 1    4   12   43 o   9.5090   0.2754   9.0250   0.3792   9.9920   0.3996 -0.9669000 0.5509000 
1 1 1    4   12   44 o   26.310   0.3109   26.680   0.4656   25.930   0.4120 0.7518000 0.6217000 
1 1 1    4   12   45 o   21.830   0.2695   22.070   0.4455   21.590   0.3034 0.4851000 0.5390000 
1 1 1    4   12   46 o   12.880   0.3051  ?   ?    12.880   0.3051      ?      ? 
1 1 1    4   12   47 o   18.870   0.2718   18.440   0.4536   19.290   0.2995 -0.8455000 0.5436000 
1 1 1    4   12   48 o   28.580   0.2384   28.590   0.3395   28.580   0.3348 0.1476000E-01 0.4768000 
1 1 1    4   12   49 o   10.550   0.2448   10.580   0.3575   10.520   0.3347 0.5775000E-01 0.4897000 
1 1 1    4   12   50 o   16.010   0.3158   15.840   0.3141   16.170   0.5481 -0.3304000 0.6317000 
1 1 1    4   12   51 o   6.5630   0.5543   6.4630   0.5141   6.6640   0.9822 -0.2017000 1.109000 
1 1 1    4   12   52 f   12.950   0.3501   13.380   0.3299   12.530   0.6176 0.8478000 0.7002000 
1 1 1    4   12   53 o   14.120   0.2262   14.100   0.3237   14.150   0.3161 -0.4790000E-01 0.4524000 
1 1 1    4   12   54 o   15.630   0.2452   15.370   0.3158   15.880   0.3753 -0.5089000 0.4905000 
1 1 1    4   12   55 o   25.980   0.2224   26.200   0.3277   25.760   0.3008 0.4423000 0.4448000 
1 1 1    4   12   56 o   17.880   0.2084   18.040   0.3156   17.710   0.2724 0.3298000 0.4169000 
1 1 1    4   12   57 o   4.4110   0.4603   4.8330   0.6737   3.9900   0.6275 0.8435000 0.9207000 
1 1 1    4   12   58 o   9.2950   0.2519   9.8710   0.3943   8.7200   0.3136 1.151000 0.5038000 
1 1 1    4   12   59 o   4.4070   0.3670   4.1220   0.5583   4.6910   0.4764 -0.5696000 0.7339000 
1 1 1    4   12   60 o   21.260   0.1768   21.500   0.2494   21.020   0.2507 0.4865000 0.3536000 
1 1 1    4   12   61 o   10.980   0.2161   10.620   0.3288   11.340   0.2806 -0.7181000 0.4323000 
1 1 1    4   12   62 o   7.0930   0.2792   7.2760   0.4121   6.9110   0.3770 0.3651000 0.5585000 
1 1 1    4   12   63 o   3.5070   0.5309   3.6020   0.7762   3.4130   0.7244 0.1892000 1.062000 
1 1 1    4   12   64 o   15.040   0.1832   14.870   0.2579   15.210   0.2601 -0.3452000 0.3663000 
1 1 1    4   12   65 o   7.0890   0.2775   7.0960   0.3850   7.0820   0.3998 0.1442000E-01 0.5551000 
1 1 1    4   12   66 f   18.430   0.1996   18.370   0.3051   18.480   0.2573 -0.1139000 0.3991000 
1 1 1    4   12   67 o   9.2630   0.2279   9.2770   0.3120   9.2480   0.3324 0.2888000E-01 0.4558000 
1 1 1    4   12   68 o   7.2400   0.2770   7.1840   0.3813   7.2960   0.4020 -0.1121000 0.5540000 
1 1 1    4   12   69 o   4.1390   0.4807   4.5790   0.6159   3.7000   0.7382 0.8797000 0.9614000 
1 1 1    4   12   70 o   10.220   0.2223   10.490   0.3042   9.9530   0.3244 0.5403000 0.4447000 
1 1 1    4   12   71 o   6.2180   0.3354   5.6330   0.5101   6.8030   0.4357 -1.171000 0.6708000 
1 1 1    4   12   72 o   7.3850   0.2795   7.5690   0.3740   7.2020   0.4156 0.3678000 0.5591000 
1 1 1    4   12   73 o   14.570   0.1971   14.650   0.2753   14.490   0.2822 0.1630000 0.3943000 
1 1 1    4   12   74 o   11.590   0.2390   11.300   0.3403   11.890   0.3357 -0.5878000 0.4780000 
1 1 1    4   12   75 o   12.040   0.2372   11.800   0.3517   12.270   0.3184 -0.4736000 0.4744000 
1 1 1    4   12   76 o   8.4970   0.2930   8.4610   0.4362   8.5320   0.3914 -0.7146000E-01 0.5860000 
1 1 1    4   12   77 o   7.5500   0.2947   7.6630   0.3987   7.4370   0.4341 0.2259000 0.5894000 
1 1 1    4   12   78 o   6.8570   0.3108   6.5110   0.4472   7.2030   0.4317 -0.6916000 0.6216000 
1 1 1    4   12   79 o   3.8220   0.6384   3.2380   0.8789   4.4060   0.9261 -1.169000 1.277000 
1 1 1    4   12   80 o   6.2750   0.4721   6.6900   0.6415   5.8590   0.6929 0.8306000 0.9443000 
1 1 1    4   12   81 o   5.0180   0.6178   5.9730   0.7639   4.0630   0.9712 1.911000 1.236000 
1 1 1    4   12   82 o   7.8170   0.2914   7.5480   0.4340   8.0860   0.3889 -0.5378000 0.5827000 
1 1 1    4   12   83 o   5.5250   0.3724   5.8120   0.4840   5.2380   0.5660 0.5744000 0.7447000 
1 1 1    4   12   84 o   2.1060   0.6018   1.3050   0.6310   2.9080   1.0250 -1.603000 1.204000 
1 1 1    4   12   85 o   4.3680   0.5393   4.1290   0.6689   4.6060   0.8463 -0.4765000 1.079000 
1 1 1    4   12   86 o   6.0970   0.3317   5.9190   0.4603   6.2760   0.4778 -0.3571000 0.6635000 
1 1 1    4   12   87 o   6.1980   0.3385   6.2590   0.4686   6.1380   0.4885 0.1218000 0.6769000 
1 1 1    4   12   88 o   3.8250   0.5580   3.8460   0.7621   3.8050   0.8152 0.4088000E-01 1.116000 
1 1 1    4   12   89 o   10.770   0.2359   10.600   0.3185   10.940   0.3482 -0.3451000 0.4719000 
1 1 1    4   12   90 o   5.2870   0.3912   5.8490   0.4810   4.7260   0.6170 1.123000 0.7824000 
1 1 1    4   12   91 o   8.1040   0.2643   8.2060   0.3520   8.0030   0.3945 0.2031000 0.5287000 
1 1 1    4   12   92 o   7.8740   0.2782   7.7270   0.3858   8.0210   0.4008 -0.2937000 0.5563000 
1 1 1    4   12   93 o   4.1800   0.5326   4.8050   0.7249   3.5550   0.7805 1.250000 1.065000 
1 1 1    4   12   94 o   3.6860   0.5815   3.6660   0.8794   3.7050   0.7610 -0.3843000E-01 1.163000 
1 1 1    4   12   95 o   3.9420   0.5808   3.9050   0.6851   3.9800   0.9380 -0.7540000E-01 1.162000 
1 1 1    4   12   96 o   6.4140   0.3499   6.6380   0.4022   6.1900   0.5727 0.4478000 0.6998000 
1 1 1    4   12   97 o   3.7280   0.5688   4.2390   0.8081   3.2170   0.8008 1.021000 1.138000 
1 1 1    4   12   98 o   4.5740   0.4985   5.2650   0.7082   3.8830   0.7018 1.382000 0.9970000 
1 1 1    4   12   99 o   4.4320   0.4198   4.4990   0.5823   4.3650   0.6047 0.1336000 0.8395000 
1 1 1    4   12  100 o   4.8360   0.3958   4.3780   0.6109   5.2950   0.5035 -0.9173000 0.7916000 
1 1 1    4   12  101 o   4.8600   0.4268   4.2540   0.6886   5.4660   0.5043 -1.212000 0.8535000 
1 1 1    4   12  102 o   4.8010   0.4373   5.4690   0.5593   4.1340   0.6724 1.335000 0.8746000 
1 1 1    4   12  103 o   4.8050   0.3865   5.1270   0.4982   4.4830   0.5909 0.6434000 0.7729000 
1 1 1    4   12  104 o   1.4490   0.4781   1.3290   0.6309   1.5700   0.7186 -0.2409000 0.9563000 
1 1 1    4   12  105 o   1.3700   0.4607   1.4560   0.6771   1.2850   0.6251 0.1715000 0.9215000 
1 1 1    4   12  106 o   5.1320   0.4010   4.8610   0.5036   5.4030   0.6241 -0.5422000 0.8019000 
1 1 1    4   12  107 o   4.1600   0.5043   4.2330   0.5866   4.0870   0.8204 0.1463000 1.009000 
1 1 1    4   14    0 o   9.2920   0.4266   9.2920   0.4266   9.2920   0.4266 0.000000 0.000000 
1 1 1    4   14    1 o   4.0010   0.5116   3.9600   0.6659   4.0410   0.7768 -0.8156000E-01 1.023000 
1 1 1    4   14    2 o   16.270   0.2454   16.710   0.2624   15.840   0.4148 0.8672000 0.4908000 
1 1 1    4   14    3 o   12.830   0.2662   13.250   0.2775   12.410   0.4543 0.8363000 0.5324000 
1 1 1    4   14    4 o   8.3920   0.3004   8.2980   0.4527   8.4860   0.3950 -0.1880000 0.6008000 
1 1 1    4   14    5 o   5.9120   0.3944   5.6170   0.6055   6.2060   0.5054 -0.5885000 0.7887000 
1 1 1    4   14    6 o   11.530   0.2471   11.540   0.3701   11.510   0.3276 0.2103000E-01 0.4943000 
1 1 1    4   14    7 o   21.700   0.2234   22.130   0.3246   21.280   0.3071 0.8541000 0.4469000 
1 1 1    4   14    8 o   11.960   0.2477   12.420   0.3554   11.490   0.3451 0.9272000 0.4954000 
1 1 1    4   14    9 o   13.070   0.2344   12.960   0.3497   13.180   0.3123 -0.2187000 0.4688000 
1 1 1    4   14   10 o   7.1780   0.3659   6.8280   0.4944   7.5290   0.5395 -0.7005000 0.7318000 
1 1 1    4   14   11 o   8.0990   0.3434   8.4460   0.4465   7.7530   0.5219 0.6926000 0.6868000 
1 1 1    4   14   12 o   14.630   0.2317   14.460   0.3349   14.800   0.3202 -0.3427000 0.4633000 
1 1 1    4   14   13 o   7.6200   0.3279   7.3310   0.4964   7.9100   0.4284 -0.5793000 0.6557000 
1 1 1    4   14   14 o   6.9990   0.3268   6.9650   0.4779   7.0330   0.4460 -0.6731000E-01 0.6537000 
1 1 1    4   14   15 o   7.3260   0.3290   7.2790   0.4873   7.3720   0.4421 -0.9385000E-01 0.6579000 
1 1 1    4   14   16 o   17.980   0.2270   17.480   0.3232   18.480   0.3189 -1.002000 0.4540000 
1 1 1    4   14   17 o   9.5850   0.2805   9.4490   0.4131   9.7200   0.3796 -0.2703000 0.5610000 
1 1 1    4   14   18 o   15.950   0.2322   15.670   0.3345   16.220   0.3222 -0.5474000 0.4645000 
1 1 1    4   14   19 o   13.140   0.2400   12.950   0.3457   13.340   0.3329 -0.3867000 0.4799000 
1 1 1    4   14   20 o   3.9090   0.5627   4.2540   0.7910   3.5630   0.8005 0.6911000 1.125000 
1 1 1    4   14   21 o   5.3310   0.4207   5.6460   0.5852   5.0160   0.6046 0.6290000 0.8414000 
1 1 1    4   14   22 o   6.1970   0.3680   5.9080   0.5648   6.4870   0.4721 -0.5790000 0.7361000 
1 1 1    4   14   23 o   17.750   0.2291   17.510   0.3333   17.980   0.3144 -0.4715000 0.4582000 
1 1 1    4   14   24 o   8.9380   0.3003   8.9350   0.4549   8.9400   0.3920 -0.4672000E-02 0.6005000 
1 1 1    4   14   25 o   14.900   0.2342   14.930   0.3380   14.860   0.3243 0.6880000E-01 0.4684000 
1 1 1    4   14   26 o   22.400   0.2317   22.510   0.3298   22.300   0.3254 0.2077000 0.4633000 
1 1 1    4   14   27 o   3.8640   0.5836   4.4090   0.7879   3.3190   0.8611 1.090000 1.167000 
1 1 1    4   14   28 o   10.620   0.2692   10.570   0.4035   10.670   0.3565 -0.1012000 0.5384000 
1 1 1    4   14   29 o   16.010   0.2304   16.130   0.3308   15.900   0.3207 0.2303000 0.4608000 
1 1 1    4   14   30 o   10.590   0.2715   10.440   0.4028   10.730   0.3642 -0.2891000 0.5430000 
1 1 1    4   14   31 o   18.740   0.2293   18.730   0.3287   18.750   0.3197 -0.1738000E-01 0.4586000 
1 1 1    4   14   32 o   5.0880   0.4404   4.9890   0.6635   5.1870   0.5794 -0.1987000 0.8809000 
1 1 1    4   14   33 o   11.460   0.2591   11.400   0.3748   11.520   0.3577 -0.1143000 0.5181000 
1 1 1    4   14   34 o   11.210   0.2588   11.320   0.3763   11.100   0.3554 0.2193000 0.5176000 
1 1 1    4   14   35 o   15.220   0.2396   15.220   0.3494   15.220   0.3280 0.1344000E-02 0.4792000 
1 1 1    4   14   36 o   7.9640   0.3948   7.8360   0.6654   8.0930   0.4249 -0.2576000 0.7895000 
1 1 1    4   14   37 o   23.300   0.2902   23.340   0.4762   23.250   0.3319 0.9383000E-01 0.5805000 
1 1 1    4   14   38 o   4.9090   0.5855   6.0610   0.8322   3.7570   0.8239 2.304000 1.171000 
1 1 1    4   14   39 o   13.080   0.2458   13.040   0.3566   13.130   0.3384 -0.8491000E-01 0.4916000 
1 1 1    4   14   40 o   9.7010   0.3531   9.5110   0.5853   9.8900   0.3952 -0.3784000 0.7062000 
1 1 1    4   14   41 o   31.980   0.3068   31.970   0.3736   31.980   0.4868 -0.6456000E-02 0.6137000 
1 1 1    4   14   42 o   10.010   0.4340   10.010   0.4340  ?   ?       ?      ? 
1 1 1    4   14   44 o   14.860   0.3480   14.860   0.3480  ?   ?       ?      ? 
1 1 1    4   14   45 o   5.0390   0.5432   4.5040   0.8602   5.5730   0.6635 -1.069000 1.086000 
1 1 1    4   14   46 o   23.940   0.2440   24.260   0.3431   23.620   0.3470 0.6327000 0.4880000 
1 1 1    4   14   47 o   13.200   0.2794   13.210   0.3697   13.190   0.4191 0.1802000E-01 0.5589000 
1 1 1    4   14   48 o   10.930   0.2867   10.450   0.4320   11.400   0.3770 -0.9470000 0.5734000 
1 1 1    4   14   49 o   18.320   0.3000   17.970   0.4982   18.670   0.3342 -0.7021000 0.5999000 
1 1 1    4   14   50 o   8.7820   0.4053   9.3250   0.6639   8.2390   0.4651 1.085000 0.8106000 
1 1 1    4   14   51 o   18.540   0.3016   18.750   0.5011   18.330   0.3357 0.4168000 0.6031000 
1 1 1    4   14   52 o   9.6910   0.3888   9.8810   0.6575   9.5000   0.4150 0.3813000 0.7775000 
1 1 1    4   14   53 o   21.850   0.2434   21.870   0.3528   21.830   0.3354 0.3817000E-01 0.4868000 
1 1 1    4   14   54 o   19.310   0.2455   19.450   0.3599   19.170   0.3340 0.2817000 0.4910000 
1 1 1    4   14   55 f   5.1830   0.5302   5.9400   0.6981   4.4270   0.7981 1.512000 1.060000 
1 1 1    4   14   56 o   17.010   0.2518   16.920   0.3699   17.100   0.3416 -0.1788000 0.5035000 
1 1 1    4   14   57 o   25.030   0.2551   25.340   0.3719   24.710   0.3493 0.6314000 0.5102000 
1 1 1    4   14   58 o   7.0490   0.4264   6.8070   0.6600   7.2910   0.5401 -0.4842000 0.8529000 
1 1 1    4   14   59 o   8.6350   0.3548   8.8350   0.5228   8.4360   0.4798 0.3998000 0.7096000 
1 1 1    4   14   60 o   6.4780   0.4614   6.6290   0.6928   6.3280   0.6095 0.3004000 0.9228000 
1 1 1    4   14   61 f   3.4310   0.6584   3.2280   1.0810   3.6330   0.7526 -0.4054000 1.317000 
1 1 1    4   14   62 o   11.120   0.2860   10.940   0.4750   11.300   0.3185 -0.3649000 0.5719000 
1 1 1    4   14   63 o   7.3040   0.4107   6.6270   0.7096   7.9800   0.4135 -1.354000 0.8213000 
1 1 1    4   14   64 o   22.520   0.2305   22.780   0.3676   22.260   0.2783 0.5145000 0.4611000 
1 1 1    4   14   65 o   7.5640   0.3861   7.7760   0.6343   7.3520   0.4405 0.4238000 0.7723000 
1 1 1    4   14   66 o   18.480   0.1983   18.420   0.2797   18.540   0.2810 -0.1197000 0.3965000 
1 1 1    4   14   67 o   6.8000   0.3364   6.5520   0.4846   7.0470   0.4668 -0.4949000 0.6729000 
1 1 1    4   14   68 o   6.7720   0.3744   6.5160   0.5799   7.0270   0.4736 -0.5113000 0.7487000 
1 1 1    4   14   69 o   4.4770   0.5306   4.1830   0.8079   4.7720   0.6880 -0.5887000 1.061000 
1 1 1    4   14   70 o   6.2340   0.3871   6.2860   0.5633   6.1820   0.5311 0.1043000 0.7742000 
1 1 1    4   14   71 f   2.1090   0.6185   2.2570   0.9031   1.9600   0.8455 0.2970000 1.237000 
1 1 1    4   14   72 o   10.640   0.2481   10.440   0.3536   10.840   0.3480 -0.4006000 0.4961000 
1 1 1    4   14   73 o   6.0920   0.5738   5.1910   0.9567   6.9930   0.6339 -1.802000 1.148000 
1 1 1    4   14   74 o   4.6280   0.7047   4.3100   1.0980   4.9460   0.8840 -0.6360000 1.409000 
1 1 1    4   14   75 o   4.1400   0.7330   4.4130   1.1130   3.8670   0.9548 0.5459000 1.466000 
1 1 1    4   14   76 o   6.5650   0.3611   6.2780   0.5340   6.8520   0.4861 -0.5741000 0.7221000 
1 1 1    4   14   77 o   12.750   0.2291   12.640   0.3275   12.850   0.3205 -0.2149000 0.4582000 
1 1 1    4   14   78 o   6.4910   0.3698   7.1380   0.4582   5.8450   0.5804 1.293000 0.7395000 
1 1 1    4   14   79 o   7.0350   0.3768   6.5940   0.4903   7.4760   0.5722 -0.8821000 0.7535000 
1 1 1    4   14   80 o   12.180   0.2979   12.410   0.3254   11.940   0.4990 0.4719000 0.5958000 
1 1 1    4   14   81 o   7.5510   0.3360   7.4540   0.4619   7.6480   0.4882 -0.1942000 0.6720000 
1 1 1    4   14   82 o   7.4060   0.3053   7.8130   0.4047   6.9990   0.4573 0.8144000 0.6106000 
1 1 1    4   14   83 o   4.7100   0.4874   5.5980   0.5518   3.8230   0.8037 1.774000 0.9749000 
1 1 1    4   14   84 o   3.2170   0.6167   3.2140   0.8659   3.2190   0.8783 -0.5454000E-02 1.233000 
1 1 1    4   14   85 o   5.9450   0.3930   6.1580   0.5732   5.7320   0.5378 0.4262000 0.7860000 
1 1 1    4   14   86 o   6.5510   0.3746   6.7880   0.5707   6.3140   0.4854 0.4740000 0.7492000 
1 1 1    4   14   87 o   6.3150   0.3799   6.3170   0.5932   6.3120   0.4748 0.5083000E-02 0.7598000 
1 1 1    4   14   88 o   4.4350   0.4788   4.5240   0.6822   4.3460   0.6722 0.1773000 0.9577000 
1 1 1    4   14   89 o   1.8680   0.5631   2.0080   0.8254   1.7290   0.7662 0.2791000 1.126000 
1 1 1    4   14   90 o   10.700   0.2593   10.370   0.3712   11.020   0.3623 -0.6504000 0.5187000 
1 1 1    4   14   91 o   6.1040   0.3410   6.0970   0.4812   6.1110   0.4832 -0.1447000E-01 0.6820000 
1 1 1    4   14   92 o   2.2820   0.5911   2.0200   0.8102   2.5450   0.8609 -0.5249000 1.182000 
1 1 1    4   14   93 o   4.3420   0.4550   4.8990   0.5697   3.7840   0.7097 1.115000 0.9100000 
1 1 1    4   14   94 o   3.5050   0.6093   3.1000   0.9960   3.9100   0.7020 -0.8103000 1.219000 
1 1 1    4   14   95 o   2.8170   0.5816   2.3230   0.8578   3.3100   0.7857 -0.9877000 1.163000 
1 1 1    4   14   96 o   3.1050   0.6132   3.4810   0.8753   2.7290   0.8589 0.7520000 1.226000 
1 1 1    4   14   97 o   2.6610   0.6049   3.3120   0.8989   2.0090   0.8098 1.303000 1.210000 
1 1 1    4   14   98 o   2.1420   0.6113   2.1010   0.8232   2.1830   0.9039 -0.8188000E-01 1.223000 
1 1 1    4   14   99 o   2.9790   0.5073   4.2350   0.6237   1.7230   0.8002 2.512000 1.015000 
1 1 1    4   14  100 o   3.9750   0.4854   4.0220   0.6762   3.9270   0.6967 0.9453000E-01 0.9708000 
1 1 1    4   14  101 o   2.1920   0.5752   2.6920   0.8431   1.6920   0.7827 1.000000 1.150000 
1 1 1    4   14  102 o   3.3540   0.6088   3.2250   0.7677   3.4830   0.9450 -0.2583000 1.218000 
1 1 1    4   14  103 o   1.9500   0.5567   1.5560   0.7033   2.3450   0.8632 -0.7885000 1.113000 
1 1 1    4   14  104 o   3.4030   1.2130  ?   ?    3.4030   1.2130      ?      ? 
1 1 1    4   16    0 o   4.4410   0.6645   4.4410   0.6645   4.4410   0.6645 0.000000 0.000000 
1 1 1    4   16    1 o   17.550   0.2212   17.910   0.3388   17.190   0.2845 0.7245000 0.4424000 
1 1 1    4   16    2 o   11.660   0.2314   11.880   0.3268   11.450   0.3277 0.4315000 0.4628000 
1 1 1    4   16    3 o   12.100   0.3389   12.650   0.3221   11.560   0.5963 1.086000 0.6777000 
1 1 1    4   16    4 o   12.770   0.3267   13.000   0.3171   12.550   0.5713 0.4464000 0.6534000 
1 1 1    4   16    5 o   18.970   0.2206   19.050   0.2824   18.890   0.3390 0.1573000 0.4412000 
1 1 1    4   16    6 o   16.340   0.2247   16.720   0.2860   15.950   0.3467 0.7680000 0.4494000 
1 1 1    4   16    7 o   23.170   0.2225   23.310   0.2848   23.030   0.3421 0.2838000 0.4451000 
1 1 1    4   16    8 o   20.490   0.2186   20.920   0.2844   20.050   0.3320 0.8677000 0.4372000 
1 1 1    4   16    9 o   13.520   0.2864   13.380   0.3089   13.660   0.4824 -0.2823000 0.5728000 
1 1 1    4   16   10 f   2.6750   0.6986   2.4570   0.8749   2.8930   1.0890 -0.4364000 1.397000 
1 1 1    4   16   11 o   16.990   0.2652   17.280   0.2847   16.700   0.4475 0.5813000 0.5304000 
1 1 1    4   16   12 o   21.660   0.2653   21.530   0.2824   21.790   0.4491 -0.2604000 0.5305000 
1 1 1    4   16   13 o   10.020   0.2798   9.8720   0.3537   10.170   0.4336 -0.2977000 0.5596000 
1 1 1    4   16   14 o   18.510   0.2254   18.520   0.2865   18.500   0.3481 0.2414000E-01 0.4508000 
1 1 1    4   16   15 o   10.190   0.2816   10.180   0.3629   10.190   0.4306 -0.1603000E-01 0.5632000 
1 1 1    4   16   16 o   16.100   0.2303   15.960   0.2941   16.250   0.3545 -0.2923000 0.4606000 
1 1 1    4   16   17 o   9.9940   0.2849   10.310   0.3625   9.6760   0.4396 0.6374000 0.5698000 
1 1 1    4   16   18 o   27.590   0.2373   27.530   0.3013   27.650   0.3666 -0.1156000 0.4745000 
1 1 1    4   16   19 o   21.310   0.2307   21.130   0.2911   21.490   0.3581 -0.3530000 0.4615000 
1 1 1    4   16   20 o   2.6830   0.7014   2.6270   0.9390   2.7400   1.0420 -0.1137000 1.403000 
1 1 1    4   16   21 f   5.2090   0.5904   6.1180   0.5136   4.3000   1.0630 1.817000 1.181000 
1 1 1    4   16   22 o   6.6100   0.4255   6.5470   0.5118   6.6730   0.6800 -0.1259000 0.8511000 
1 1 1    4   16   23 o   16.090   0.2660   15.830   0.3026   16.340   0.4377 -0.5075000 0.5321000 
1 1 1    4   16   24 o   11.830   0.3061   11.830   0.3895   11.830   0.4723 0.3009000E-02 0.6122000 
1 1 1    4   16   25 o   13.060   0.3607   12.630   0.5648   13.490   0.4488 -0.8584000 0.7215000 
1 1 1    4   16   26 o   26.850   0.3495   27.030   0.5217   26.680   0.4652 0.3565000 0.6990000 
1 1 1    4   16   27 o   1.9510   0.6174   1.8830   0.8651   2.0190   0.8812 -0.1362000 1.235000 
1 1 1    4   16   28 o   6.1240   0.4443   6.4540   0.6255   5.7940   0.6310 0.6600000 0.8885000 
1 1 1    4   16   29 o   19.140   0.2573   19.140   0.3759   19.130   0.3513 0.7137000E-02 0.5145000 
1 1 1    4   16   30 o   3.3990   0.7071   2.9750   1.0900   3.8220   0.9014 -0.8475000 1.414000 
1 1 1    4   16   31 f   21.270   0.3391   21.230   0.3603   21.300   0.5747 -0.7006000E-01 0.6783000 
1 1 1    4   16   32 o   14.510   0.3931   13.880   0.4022   15.130   0.6755 -1.249000 0.7862000 
1 1 1    4   16   33 o   8.0310   0.6196   8.3250   0.7747   7.7370   0.9672 0.5880000 1.239000 
1 1 1    4   16   34 o   18.220   0.4125   18.270   0.5324   18.180   0.6302 0.8817000E-01 0.8250000 
1 1 1    4   16   35 o   3.1680   0.8284   3.3990   1.3100   2.9380   1.0140 0.4605000 1.657000 
1 1 1    4   16   36 o   9.5600   0.4109   9.7170   0.6809   9.4020   0.4602 0.3156000 0.8219000 
1 1 1    4   16   37 o   12.450   0.3527   12.730   0.5810   12.170   0.3999 0.5519000 0.7053000 
1 1 1    4   16   38 o   22.460   0.2565   22.120   0.3694   22.800   0.3560 -0.6871000 0.5130000 
1 1 1    4   16   39 o   5.0830   0.6093   3.7430   1.0520   6.4230   0.6148 -2.680000 1.219000 
1 1 1    4   16   40 o   13.530   0.2871   13.290   0.4243   13.760   0.3868 -0.4748000 0.5742000 
1 1 1    4   16   41 o   12.040   0.2990   12.350   0.4352   11.740   0.4101 0.6017000 0.5979000 
1 1 1    4   16   42 f   18.540   0.2607   18.800   0.3756   18.280   0.3618 0.5136000 0.5215000 
1 1 1    4   16   43 o   8.5010   0.3764   8.8100   0.5525   8.1920   0.5114 0.6176000 0.7529000 
1 1 1    4   16   44 f   22.790   0.2581   22.750   0.3687   22.830   0.3614 -0.7535000E-01 0.5163000 
1 1 1    4   16   45 o   5.1730   0.5932   5.7700   0.7877   4.5770   0.8870 1.193000 1.186000 
1 1 1    4   16   46 o   8.6010   0.3759   8.5780   0.5531   8.6230   0.5092 -0.4498000E-01 0.7518000 
1 1 1    4   16   47 o   4.0880   0.7102   4.2660   1.0230   3.9090   0.9852 0.3572000 1.420000 
1 1 1    4   16   48 o   12.420   0.3020   12.280   0.4464   12.560   0.4068 -0.2870000 0.6040000 
1 1 1    4   16   49 o   13.470   0.3025   12.700   0.4481   14.230   0.4066 -1.525000 0.6050000 
1 1 1    4   16   50 o   8.5120   0.4374   8.5500   0.6239   8.4730   0.6131 0.7720000E-01 0.8748000 
1 1 1    4   16   51 o   10.720   0.3413   11.440   0.4874  10.0000   0.4780 1.437000 0.6827000 
1 1 1    4   16   52 o   8.5630   0.5247   8.4650   0.9103   8.6620   0.5220 -0.1963000 1.049000 
1 1 1    4   16   53 f   8.4720   0.5148   9.1300   0.8488   7.8150   0.5827 1.315000 1.030000 
1 1 1    4   16   54 o   2.8650   0.7704   3.3000   1.1520   2.4300   1.0230 0.8696000 1.541000 
1 1 1    4   16   55 o   20.620   0.2723   20.400   0.3946   20.840   0.3753 -0.4425000 0.5446000 
1 1 1    4   16   56 o   9.5880   0.3876   9.8190   0.5734   9.3570   0.5215 0.4627000 0.7751000 
1 1 1    4   16   57 o   8.3290   0.4575   7.0810   0.7417   9.5780   0.5357 -2.497000 0.9149000 
1 1 1    4   16   58 o   11.290   0.3596   10.970   0.5521   11.610   0.4610 -0.6463000 0.7192000 
1 1 1    4   16   59 o   4.7060   0.7165   3.6500   1.1880   5.7610   0.8017 -2.111000 1.433000 
1 1 1    4   16   60 o   8.0030   0.4546   7.9810   0.6762   8.0250   0.6079 -0.4482000E-01 0.9093000 
1 1 1    4   16   61 o   4.6140   0.8240   5.8300   1.2420   3.3980   1.0830 2.432000 1.648000 
1 1 1    4   16   62 o   11.130   0.4237   11.100   0.7032   11.150   0.4728 -0.5439000E-01 0.8474000 
1 1 1    4   16   63 o   2.6030   0.7912   2.6430   1.1770   2.5630   1.0570 0.7968000E-01 1.582000 
1 1 1    4   16   64 o   11.920   0.3437   11.690   0.5169   12.140   0.4530 -0.4520000 0.6873000 
1 1 1    4   16   65 o   6.6780   0.5575   6.2600   0.8571   7.0970   0.7132 -0.8370000 1.115000 
1 1 1    4   16   66 o   11.010   0.5424   11.090   0.5468   10.920   0.9368 0.1652000 1.085000 
1 1 1    4   16   67 o   2.9780   0.9009   2.3440   1.0500   3.6130   1.4640 -1.269000 1.802000 
1 1 1    4   16   68 o   8.5320   0.4242   8.1680   0.6852   8.8970   0.5004 -0.7296000 0.8484000 
1 1 1    4   16   69 o   6.4610   0.5260   5.8400   0.9393   7.0810   0.4738 -1.241000 1.052000 
1 1 1    4   16   70 o   9.3570   0.3757   8.8630   0.6327   9.8520   0.4054 -0.9891000 0.7515000 
1 1 1    4   16   71 o   2.3910   0.7131   2.6430   1.1060   2.1400   0.9007 0.5031000 1.426000 
1 1 1    4   16   72 o   4.6520   0.8015   4.3250   1.1680   4.9790   1.0980 -0.6546000 1.603000 
1 1 1    4   16   73 o   3.5430   0.7358   3.4330   0.9830   3.6530   1.0950 -0.2200000 1.472000 
1 1 1    4   16   74 o   3.1370   0.7025   3.3570   0.9387   2.9170   1.0450 0.4400000 1.405000 
1 1 1    4   16   75 o   2.4970   0.6688   2.5720   0.9633   2.4220   0.9279 0.1500000 1.338000 
1 1 1    4   16   76 o   5.8300   0.4362   6.3800   0.6184   5.2810   0.6154 1.099000 0.8725000 
1 1 1    4   16   77 o   4.9210   0.5232   5.1110   0.8013   4.7300   0.6730 0.3809000 1.046000 
1 1 1    4   16   78 o   10.830   0.2873   10.810   0.4123   10.850   0.4002 -0.4335000E-01 0.5746000 
1 1 1    4   16   79 o   1.9400   0.5881   2.2380   0.8981   1.6410   0.7594 0.5965000 1.176000 
1 1 1    4   16   80 o   2.7850   0.6387   3.2240   0.9283   2.3460   0.8774 0.8777000 1.277000 
1 1 1    4   16   81 o   2.9380   0.6322   2.7820   0.9001   3.0950   0.8881 -0.3131000 1.264000 
1 1 1    4   16   82 o   3.9020   0.5385   4.4270   0.6701   3.3770   0.8432 1.050000 1.077000 
1 1 1    4   16   83 o   6.6470   0.3384   6.3820   0.5082   6.9120   0.4470 -0.5302000 0.6768000 
1 1 1    4   16   84 o   2.8530   0.6206   2.4430   0.9066   3.2620   0.8477 -0.8193000 1.241000 
1 1 1    4   16   85 o   3.6280   0.5464   2.8950   0.8559   4.3620   0.6795 -1.467000 1.093000 
1 1 1    4   16   86 o   1.7920   0.5510   1.9420   0.8096   1.6410   0.7476 0.3001000 1.102000 
1 1 1    4   16   87 o   7.0910   0.3007   7.3670   0.4044   6.8150   0.4451 0.5517000 0.6014000 
1 1 1    4   16   88 o   1.9190   0.5640   1.7350   0.7585   2.1030   0.8347 -0.3671000 1.128000 
1 1 1    4   16   89 o   4.7720   0.4057   4.5800   0.5795   4.9640   0.5680 -0.3844000 0.8114000 
1 1 1    4   16   90 f   3.4940   0.5916   5.4300   0.9405   1.5590   0.7179 3.870000 1.183000 
1 1 1    4   16   91 o   3.1420   0.6181   3.5350   0.8772   2.7480   0.8710 0.7874000 1.236000 
1 1 1    4   16   92 o   2.1340   0.6006   2.2440   0.8682   2.0240   0.8300 0.2199000 1.201000 
1 1 1    4   16   93 o   5.3310   0.3971   4.8420   0.5418   5.8210   0.5807 -0.9797000 0.7942000 
1 1 1    4   16   94 o   1.9760   0.5649   2.1930   0.8260   1.7590   0.7707 0.4336000 1.130000 
1 1 1    4   16   95 o   2.3460   0.6223   2.4650   0.8426   2.2270   0.9161 0.2373000 1.245000 
1 1 1    4   16   96 o   3.7250   0.5617   4.3240   0.6047   3.1250   0.9468 1.200000 1.123000 
1 1 1    4   16   97 o   2.2950   0.5996   2.0690   0.8144   2.5200   0.8801 -0.4508000 1.199000 
1 1 1    4   16   98 o   1.9870   0.5741   2.0650   0.8229   1.9100   0.8008 0.1550000 1.148000 
1 1 1    4   16   99 o   5.0100   0.4342   5.8610   0.5698   4.1590   0.6554 1.702000 0.8685000 
1 1 1    4   18    0 o   35.220   0.4156   35.220   0.4156   35.220   0.4156 0.000000 0.000000 
1 1 1    4   18    1 o   40.990   0.3151   41.110   0.4447   40.870   0.4466 0.2346000 0.6302000 
1 1 1    4   18    2 o   17.530   0.2716   17.380   0.3814   17.690   0.3869 -0.3064000 0.5433000 
1 1 1    4   18    3 o   14.650   0.2882   14.540   0.4183   14.760   0.3967 -0.2219000 0.5765000 
1 1 1    4   18    4 o   13.270   0.3507   13.480   0.5679   13.070   0.4117 0.4059000 0.7014000 
1 1 1    4   18    5 o   2.6780   0.7575   2.3340   1.0580   3.0210   1.0850 -0.6871000 1.515000 
1 1 1    4   18    6 o   14.950   0.3394   15.070   0.5486   14.820   0.3999 0.2552000 0.6789000 
1 1 1    4   18    7 o   13.040   0.4023   12.450   0.5591   13.630   0.5785 -1.181000 0.8045000 
1 1 1    4   18    8 o   19.990   0.3644   19.830   0.4983   20.150   0.5317 -0.3168000 0.7287000 
1 1 1    4   18    9 o   23.030   0.3528   22.690   0.5034   23.380   0.4943 -0.6883000 0.7055000 
1 1 1    4   18   10 o   8.6450   0.4404   8.4310   0.5845   8.8590   0.6589 -0.4272000 0.8808000 
1 1 1    4   18   11 o   9.3340   0.3962   9.1430   0.4606   9.5240   0.6448 -0.3804000 0.7925000 
1 1 1    4   18   12 o   21.400   0.2913   21.090   0.3174   21.700   0.4885 -0.6178000 0.5825000 
1 1 1    4   18   13 o   12.550   0.3382   12.180   0.3727   12.910   0.5645 -0.7263000 0.6764000 
1 1 1    4   18   14 o   27.570   0.2502   27.230   0.3174   27.920   0.3868 -0.6882000 0.5004000 
1 1 1    4   18   15 o   6.0310   0.4882   5.6620   0.6778   6.4000   0.7029 -0.7374000 0.9765000 
1 1 1    4   18   16 o   18.310   0.3523   18.920   0.3152   17.700   0.6301 1.216000 0.7045000 
1 1 1    4   18   17 o   23.660   0.3438   23.360   0.3045   23.970   0.6166 -0.6065000 0.6877000 
1 1 1    4   18   18 o   12.400   0.4138   12.670   0.3568   12.130   0.7466 0.5453000 0.8275000 
1 1 1    4   18   19 o   10.110   0.5124   10.380   0.4113   9.8360   0.9386 0.5482000 1.025000 
1 1 1    4   18   20 o   24.510   0.3360   24.440   0.3079   24.580   0.5973 -0.1369000 0.6720000 
1 1 1    4   18   21 o   12.100   0.3009   12.240   0.3725   11.960   0.4727 0.2776000 0.6019000 
1 1 1    4   18   22 o   14.240   0.2736   14.260   0.3470   14.220   0.4232 0.3991000E-01 0.5473000 
1 1 1    4   18   23 o   20.090   0.2480   20.160   0.3121   20.030   0.3855 0.1278000 0.4960000 
1 1 1    4   18   24 o   21.460   0.2511   21.500   0.3145   21.420   0.3916 0.7413000E-01 0.5022000 
1 1 1    4   18   25 o   17.360   0.2569   17.310   0.3333   17.420   0.3911 -0.1077000 0.5139000 
1 1 1    4   18   26 o   11.830   0.2995   11.980   0.3818   11.680   0.4616 0.3026000 0.5990000 
1 1 1    4   18   27 o   13.840   0.2828   13.630   0.3640   14.050   0.4330 -0.4237000 0.5657000 
1 1 1    4   18   28 o   14.500   0.3042   14.740   0.4459   14.260   0.4140 0.4788000 0.6085000 
1 1 1    4   18   29 o   3.7470   0.7034   5.0680   0.9737   2.4270   1.0150 2.641000 1.407000 
1 1 1    4   18   30 o   4.7670   0.7050   5.4550   0.9197   4.0790   1.0690 1.376000 1.410000 
1 1 1    4   18   31 o   16.710   0.2931   16.780   0.4202   16.650   0.4088 0.1295000 0.5862000 
1 1 1    4   18   32 o   2.3580   0.7133   2.9550   1.1500   1.7610   0.8448 1.193000 1.427000 
1 1 1    4   18   33 o   15.020   0.3012   14.940   0.4414   15.090   0.4099 -0.1463000 0.6023000 
1 1 1    4   18   34 o   10.360   0.3822   10.220   0.5889   10.510   0.4873 -0.2900000 0.7643000 
1 1 1    4   18   35 o   14.820   0.3156   14.520   0.4711   15.110   0.4201 -0.5914000 0.6312000 
1 1 1    4   18   36 o   2.8440   0.7854   3.3290   1.2000   2.3580   1.0140 0.9717000 1.571000 
1 1 1    4   18   37 o   9.1210   0.4199   9.2290   0.6247   9.0130   0.5613 0.2161000 0.8398000 
1 1 1    4   18   38 o   14.560   0.3183   14.610   0.4671   14.510   0.4324 0.1045000 0.6365000 
1 1 1    4   18   39 o   3.6450   0.8079   3.0090   1.1860   4.2800   1.0970 -1.271000 1.616000 
1 1 1    4   18   40 o   15.960   0.3095   15.490   0.4521   16.420   0.4227 -0.9273000 0.6190000 
1 1 1    4   18   41 o   2.2250   0.7088   2.3120   1.0360   2.1380   0.9672 0.1742000 1.418000 
1 1 1    4   18   42 o   13.080   0.3473   13.360   0.5179   12.800   0.4628 0.5525000 0.6945000 
1 1 1    4   18   43 o   28.210   0.2906   28.260   0.4196   28.150   0.4021 0.1138000 0.5812000 
1 1 1    4   18   44 o   16.030   0.3114   16.110   0.4569   15.940   0.4233 0.1703000 0.6229000 
1 1 1    4   18   45 o   14.950   0.3226   15.000   0.4822   14.890   0.4286 0.1099000 0.6452000 
1 1 1    4   18   46 o   19.380   0.3023   19.200   0.4456   19.570   0.4086 -0.3654000 0.6046000 
1 1 1    4   18   47 o   9.9800   0.4155   9.4560   0.6384   10.500   0.5318 -1.046000 0.8309000 
1 1 1    4   18   48 o   12.720   0.3564   12.990   0.5244   12.450   0.4827 0.5437000 0.7127000 
1 1 1    4   18   49 o   7.2490   0.5719   6.4200   0.9307   8.0770   0.6648 -1.657000 1.144000 
1 1 1    4   18   50 o   7.4600   0.5409   7.4510   0.8357   7.4700   0.6870 -0.1930000E-01 1.082000 
1 1 1    4   18   51 o   5.2780   0.7507   5.3370   1.0990   5.2190   1.0230 0.1181000 1.501000 
1 1 1    4   18   52 o   9.2630   0.5474   9.1180   0.9218   9.4080   0.5906 -0.2896000 1.095000 
1 1 1    4   18   53 o   5.6290   0.8781   5.4950   1.3910   5.7620   1.0720 -0.2673000 1.756000 
1 1 1    4   18   54 o   13.640   0.4371   13.570   0.7272   13.710   0.4852 -0.1389000 0.8742000 
1 1 1    4   18   55 o   3.4840   0.9553   3.6940   1.5040   3.2750   1.1780 0.4190000 1.911000 
1 1 1    4   18   56 o   8.4930   0.7636   7.6830   1.4130   9.3040   0.5796 -1.621000 1.527000 
1 1 1    4   18   57 o   3.2410   0.8549   3.1910   1.2310   3.2920   1.1870 -0.1011000 1.710000 
1 1 1    4   18   58 o   9.0630   0.6888   9.6550   0.6487   8.4710   1.2150 1.184000 1.378000 
1 1 1    4   18   59 o   9.8770   0.6375   9.8770   0.6375  ?   ?       ?      ? 
1 1 1    4   18   60 f   7.4090   0.7866   7.4090   0.7866  ?   ?       ?      ? 
1 1 1    4   18   61 o   3.4050   0.8740   2.6940   1.1530   4.1170   1.3140 -1.423000 1.748000 
1 1 1    4   18   62 o   8.4330   0.4731   7.9690   0.7311   8.8970   0.6006 -0.9286000 0.9462000 
1 1 1    4   18   63 o   7.4510   0.5209   7.2930   0.7860   7.6090   0.6838 -0.3151000 1.042000 
1 1 1    4   18   64 o   3.8250   0.8252   4.3300   1.1690   3.3190   1.1650 1.010000 1.650000 
1 1 1    4   18   65 o   3.0900   0.8163   3.3030   1.2030   2.8770   1.1030 0.4259000 1.633000 
1 1 1    4   18   66 o   3.4100   0.7867   2.5480   1.1750   4.2710   1.0470 -1.723000 1.573000 
1 1 1    4   18   67 o   6.7930   0.7450   5.4740   1.3560   8.1130   0.6172 -2.640000 1.490000 
1 1 1    4   18   68 o   6.5670   0.7297   5.5600   1.3170   7.5740   0.6282 -2.015000 1.459000 
1 1 1    4   18   69 f   5.4730   0.6413   4.5770   1.0900   6.3690   0.6759 -1.793000 1.283000 
1 1 1    4   18   70 o   4.6610   0.6749   4.8440   0.9370   4.4780   0.9716 0.3660000 1.350000 
1 1 1    4   18   71 o   5.6590   0.5374   6.2510   0.7225   5.0660   0.7957 1.185000 1.075000 
1 1 1    4   18   72 o   10.270   0.4936   10.270   0.4936  ?   ?       ?      ? 
1 1 1    4   18   73 o   3.4330   0.6673   2.4250   1.0170   4.4410   0.8638 -2.016000 1.335000 
1 1 1    4   18   74 o   4.3500   0.6721   5.2330   0.8804   3.4680   1.0160 1.765000 1.344000 
1 1 1    4   18   75 o   5.6050   0.4720   5.8460   0.7524   5.3640   0.5701 0.4813000 0.9440000 
1 1 1    4   18   76 f   2.6520   0.6709   3.4340   1.0630   1.8700   0.8190 1.564000 1.342000 
1 1 1    4   18   77 o   3.7920   0.6479   4.1870   0.9687   3.3980   0.8606 0.7893000 1.296000 
1 1 1    4   18   78 o   2.1030   0.6227   1.9740   0.8896   2.2320   0.8714 -0.2576000 1.245000 
1 1 1    4   18   79 o   2.7630   0.5843   2.0220   0.8252   3.5030   0.8276 -1.481000 1.169000 
1 1 1    4   18   80 o   3.4620   0.5537   4.3200   0.6539   2.6050   0.8937 1.714000 1.107000 
1 1 1    4   18   81 o   2.2350   0.5954   2.5650   0.8697   1.9040   0.8134 0.6610000 1.191000 
1 1 1    4   18   82 o   1.4410   0.4835   1.2430   0.6132   1.6380   0.7476 -0.3951000 0.9669000 
1 1 1    4   18   83 o   2.0740   0.5736   2.4380   0.8547   1.7090   0.7651 0.7284000 1.147000 
1 1 1    4   18   84 o   1.9240   0.5665   1.5860   0.7389   2.2610   0.8588 -0.6749000 1.133000 
1 1 1    4   18   85 o   2.5980   0.5713   3.5110   0.8539   1.6850   0.7593 1.826000 1.143000 
1 1 1    4   18   86 o   2.2700   0.6311   2.3810   0.9389   2.1600   0.8436 0.2213000 1.262000 
1 1 1    4   18   87 o   2.2300   0.6356   2.2830   0.9419   2.1760   0.8538 0.1068000 1.271000 
1 1 1    4   18   88 o   1.6970   0.5269   1.3150   0.6323   2.0780   0.8431 -0.7625000 1.054000 
1 1 1    4   18   89 o   4.8630   0.4555   4.9580   0.5262   4.7680   0.7436 0.1900000 0.9109000 
1 1 1    4   18   90 o   1.9950   0.5778   2.2430   0.8333   1.7470   0.8005 0.4959000 1.156000 
1 1 1    4   18   91 o   1.8470   0.5453   1.5590   0.7065   2.1350   0.8309 -0.5758000 1.091000 
1 1 1    4   18   92 o   3.8690   0.4922   3.8780   0.6700   3.8600   0.7212 0.1772000E-01 0.9844000 
1 1 1    4   18   93 o   4.3510   0.4535   4.1650   0.6570   4.5360   0.6252 -0.3709000 0.9069000 
1 1 1    4   18   94 o   2.3140   0.6278   2.8520   0.9710   1.7750   0.7959 1.076000 1.256000 
1 1 1    4   20    0 o   4.3130   0.9636   4.3130   0.9636   4.3130   0.9636 0.000000 0.000000 
1 1 1    4   20    1 o   2.5460   0.7177   2.1600   0.9589   2.9310   1.0680 -0.7713000 1.435000 
1 1 1    4   20    2 o   8.8450   0.3646   9.0730   0.5024   8.6160   0.5286 0.4573000 0.7293000 
1 1 1    4   20    3 o   8.6130   0.4504   9.0470   0.6785   8.1790   0.5926 0.8681000 0.9008000 
1 1 1    4   20    4 o   3.8940   0.7942   3.3830   1.2650   4.4060   0.9608 -1.023000 1.588000 
1 1 1    4   20    5 o   8.4660   0.4412   9.0080   0.6496   7.9240   0.5973 1.085000 0.8824000 
1 1 1    4   20    6 o   6.6920   0.6008   7.0340   0.8823   6.3500   0.8156 0.6840000 1.202000 
1 1 1    4   20    7 o   6.4600   0.6320   6.6840   0.8545   6.2360   0.9315 0.4484000 1.264000 
1 1 1    4   20    8 f   4.3230   0.9487   5.1630   1.5210   3.4840   1.1340 1.680000 1.897000 
1 1 1    4   20    9 o   14.460   0.4638   14.570   0.6959   14.340   0.6134 0.2315000 0.9276000 
1 1 1    4   20   10 o   3.5690   1.2750   3.5690   1.2750  ?   ?       ?      ? 
1 1 1    4   20   11 o   13.720   0.5059   13.720   0.5059  ?   ?       ?      ? 
1 1 1    4   20   12 o   21.970   0.3589   21.600   0.4522   22.330   0.5574 -0.7299000 0.7178000 
1 1 1    4   20   13 o   20.640   0.3467   20.630   0.4338   20.650   0.5409 -0.1680000E-01 0.6934000 
1 1 1    4   20   14 o   9.5760   0.5107   9.0810   0.6954   10.070   0.7480 -0.9911000 1.021000 
1 1 1    4   20   15 o   13.070   0.4268   13.360   0.5373   12.790   0.6634 0.5700000 0.8537000 
1 1 1    4   20   16 o   8.6830   0.4939   8.5460   0.7413   8.8190   0.6528 -0.2731000 0.9878000 
1 1 1    4   20   17 o   12.870   0.3656   12.880   0.5236   12.850   0.5104 0.3289000E-01 0.7312000 
1 1 1    4   20   18 o   5.9590   0.6328   6.3970   0.7356   5.5200   1.0300 0.8764000 1.266000 
1 1 1    4   20   19 o   9.3280   0.4231   9.0740   0.5475   9.5830   0.6451 -0.5084000 0.8462000 
1 1 1    4   20   20 o   3.1890   0.7208   1.9490   0.9033   4.4290   1.1240 -2.480000 1.442000 
1 1 1    4   20   21 o   6.9670   0.5650   8.1730   0.5855   5.7600   0.9664 2.414000 1.130000 
1 1 1    4   20   22 o   11.770   0.3533   10.870   0.4753   12.670   0.5229 -1.802000 0.7066000 
1 1 1    4   20   23 o   10.490   0.3875   9.8910   0.5178   11.090   0.5765 -1.199000 0.7749000 
1 1 1    4   20   24 o   13.640   0.3210   13.450   0.4232   13.820   0.4827 -0.3764000 0.6419000 
1 1 1    4   20   25 o   3.4030   0.7944   2.6120   1.0800   4.1940   1.1660 -1.583000 1.589000 
1 1 1    4   20   26 o   5.7700   0.6370   5.2250   0.9392   6.3160   0.8608 -1.091000 1.274000 
1 1 1    4   20   27 o   15.060   0.3143   15.140   0.4130   14.980   0.4739 0.1503000 0.6285000 
1 1 1    4   20   28 o   11.860   0.4005   11.200   0.6034   12.520   0.5269 -1.318000 0.8011000 
1 1 1    4   20   29 f   14.420   0.3603   14.590   0.5213   14.240   0.4976 0.3541000 0.7207000 
1 1 1    4   20   30 o   5.8970   0.7314   5.2670   1.1660   6.5270   0.8829 -1.260000 1.463000 
1 1 1    4   20   31 o   13.590   0.3707   13.020   0.5496   14.150   0.4975 -1.125000 0.7413000 
1 1 1    4   20   32 o   6.4040   0.6915   5.3190   1.1380   7.4900   0.7856 -2.170000 1.383000 
1 1 1    4   20   33 o   4.1040   0.9131   4.0990   1.3150   4.1090   1.2680 -0.9789000E-02 1.826000 
1 1 1    4   20   34 o   4.9800   0.8217   6.1040   1.0190   3.8550   1.2900 2.249000 1.643000 
1 1 1    4   20   35 o   10.120   0.4647   9.6500   0.6897   10.580   0.6230 -0.9302000 0.9295000 
1 1 1    4   20   36 o   4.6390   0.7966   6.1620   1.0110   3.1150   1.2310 3.047000 1.593000 
1 1 1    4   20   37 o   4.1650   0.8874   5.1460   1.2900   3.1840   1.2190 1.962000 1.775000 
1 1 1    4   20   38 o   5.7690   0.7374   6.2190   1.0090   5.3190   1.0750 0.9001000 1.475000 
1 1 1    4   20   39 o   3.9880   0.8908   3.7890   1.3100   4.1870   1.2070 -0.3974000 1.782000 
1 1 1    4   20   40 o   9.8280   0.4767   9.9120   0.7231   9.7450   0.6215 0.1664000 0.9535000 
1 1 1    4   20   41 o   6.4000   0.8610   6.9510   1.3980   5.8480   1.0060 1.103000 1.722000 
1 1 1    4   20   42 f   9.2870   0.6054   8.4470   1.0390   10.130   0.6220 -1.679000 1.211000 
1 1 1    4   20   43 o   4.5590   1.0250   4.8520   1.5460   4.2670   1.3460 0.5851000 2.050000 
1 1 1    4   20   44 o   3.2660   0.9004   2.8600   1.2130   3.6730   1.3310 -0.8132000 1.801000 
1 1 1    4   20   45 o   2.9730   0.8696   2.6970   1.1740   3.2490   1.2840 -0.5523000 1.739000 
1 1 1    4   20   46 o   3.9160   0.9406   3.9890   1.3290   3.8440   1.3320 0.1452000 1.881000 
1 1 1    4   20   47 o   14.160   0.4123   13.850   0.5216   14.470   0.6385 -0.6167000 0.8245000 
1 1 1    4   20   48 o   4.0240   0.9945   3.8750   1.2710   4.1720   1.5300 -0.2966000 1.989000 
1 1 1    4   20   49 o   7.1890   0.7572   6.9530   0.8553   7.4250   1.2500 -0.4720000 1.514000 
1 1 1    4   20   50 o   3.3690   0.8725   4.1740   1.2890   2.5640   1.1760 1.610000 1.745000 
1 1 1    4   20   51 o   7.9490   0.5117   8.7210   0.7269   7.1770   0.7205 1.544000 1.023000 
1 1 1    4   20   52 o   4.7930   0.9320   5.2540   1.4890   4.3330   1.1210 0.9205000 1.864000 
1 1 1    4   20   53 o   4.2380   0.8447   3.1900   1.4190   5.2870   0.9166 -2.097000 1.689000 
1 1 1    4   20   54 o   4.3670   0.9435   4.5940   1.4940   4.1390   1.1520 0.4555000 1.887000 
1 1 1    4   20   55 o   2.5550   0.8014   2.7210   1.2250   2.3880   1.0330 0.3334000 1.603000 
1 1 1    4   20   56 o   2.6760   0.8098   2.7620   1.1240   2.5890   1.1660 0.1722000 1.620000 
1 1 1    4   20   57 o   2.7070   0.7539   2.1410   0.9760   3.2720   1.1490 -1.130000 1.508000 
1 1 1    4   20   58 o   4.5560   0.8543   4.4780   1.3530   4.6340   1.0440 -0.1561000 1.709000 
1 1 1    4   20   59 o   3.8980   0.7565   2.7130   1.1990   5.0820   0.9232 -2.369000 1.513000 
1 1 1    4   20   60 o   2.6880   0.7604   2.9470   1.1050   2.4280   1.0450 0.5187000 1.521000 
1 1 1    4   20   61 o   1.7870   0.5967   2.1170   0.9512   1.4560   0.7206 0.6612000 1.193000 
1 1 1    4   20   62 o   4.0090   0.7263   4.3050   1.0240   3.7130   1.0300 0.5924000 1.453000 
1 1 1    4   20   63 o   3.1740   0.6635   2.1540   0.9454   4.1940   0.9312 -2.040000 1.327000 
1 1 1    4   20   64 o   2.8550   0.7183   2.4950   1.0070   3.2160   1.0240 -0.7216000 1.437000 
1 1 1    4   20   65 o   4.4950   0.6565   4.4030   0.9465   4.5870   0.9099 -0.1845000 1.313000 
1 1 1    4   20   66 o   2.4280   0.6861   2.0550   0.9212   2.8010   1.0170 -0.7461000 1.372000 
1 1 1    4   20   67 o   3.1540   0.7246   3.3920   1.0410   2.9150   1.0090 0.4769000 1.449000 
1 1 1    4   20   68 o   4.3890   0.6466   3.5280   1.0610   5.2500   0.7399 -1.723000 1.293000 
1 1 1    4   20   69 o   2.1260   0.6552   2.0420   0.9077   2.2090   0.9450 -0.1668000 1.310000 
1 1 1    4   20   70 o   3.3190   0.6942   3.8420   0.9695   2.7960   0.9939 1.045000 1.388000 
1 1 1    4   20   71 o   4.0270   0.6549   4.3130   0.8982   3.7410   0.9533 0.5718000 1.310000 
1 1 1    4   20   72 o   3.3480   0.6969   3.2250   0.9793   3.4720   0.9918 -0.2463000 1.394000 
1 1 1    4   20   73 o   3.3900   0.6765   3.0220   0.9667   3.7570   0.9467 -0.7350000 1.353000 
1 1 1    4   20   74 o   2.9500   0.7102   2.9360   0.9801   2.9640   1.0280 -0.2741000E-01 1.420000 
1 1 1    4   20   75 o   1.9230   0.6145   1.8820   0.8524   1.9640   0.8853 -0.8216000E-01 1.229000 
1 1 1    4   20   76 o   3.0760   0.9840  ?   ?    3.0760   0.9840      ?      ? 
1 1 1    4   20   77 o   2.3310   0.6870   2.4170   1.0100   2.2450   0.9311 0.1719000 1.374000 
1 1 1    4   20   78 o   2.1350   0.6364   1.9730   0.8596   2.2970   0.9387 -0.3236000 1.273000 
1 1 1    4   20   79 o   2.9570   0.6585   2.1340   0.8972   3.7800   0.9640 -1.646000 1.317000 
1 1 1    4   20   80 o   2.3150   0.5977   3.1400   0.9506   1.4910   0.7248 1.648000 1.195000 
1 1 1    4   20   81 o   3.4950   0.6505   3.1140   0.9687   3.8770   0.8686 -0.7626000 1.301000 
1 1 1    4   20   82 o   2.4980   0.6527   2.1660   0.8994   2.8310   0.9461 -0.6653000 1.305000 
1 1 1    4   20   83 o   4.4070   0.5509   4.2780   0.8071   4.5350   0.7500 -0.2575000 1.102000 
1 1 1    4   20   84 o   1.7480   0.5500   2.1470   0.8886   1.3490   0.6484 0.7978000 1.100000 
1 1 1    4   20   85 o   2.3580   0.6379   2.7880   0.9590   1.9280   0.8416 0.8609000 1.276000 
1 1 1    4   20   86 o   1.7610   0.5557   2.2230   0.9097   1.2990   0.6385 0.9246000 1.111000 
1 1 1    4   20   87 o   1.6950   0.5506   1.6440   0.7756   1.7450   0.7817 -0.1007000 1.101000 
1 1 1    4   20   88 o   1.9510   0.5875   2.2810   0.9212   1.6200   0.7296 0.6605000 1.175000 
1 1 1    4   22    0 o   3.5970   1.1430   3.5970   1.1430   3.5970   1.1430 0.000000 0.000000 
1 1 1    4   22    1 o   9.8670   0.3932   9.6950   0.5509   10.040   0.5612 -0.3430000 0.7864000 
1 1 1    4   22    2 o   10.070   0.4014   10.200   0.5531   9.9380   0.5820 0.2627000 0.8029000 
1 1 1    4   22    3 o   4.5540   0.7778   4.3250   1.1750   4.7820   1.0200 -0.4574000 1.556000 
1 1 1    4   22    4 o   10.340   0.3651   10.240   0.5185   10.430   0.5142 -0.1876000 0.7303000 
1 1 1    4   22    5 o   11.530   0.4038   11.090   0.5263   11.980   0.6125 -0.8841000 0.8076000 
1 1 1    4   22    6 o   12.820   0.3721   12.140   0.5123   13.500   0.5398 -1.361000 0.7442000 
1 1 1    4   22    7 f   10.050   0.4274   9.7240   0.5754   10.370   0.6322 -0.6498000 0.8548000 
1 1 1    4   22    8 o   3.4530   0.8541   2.8630   1.1480   4.0430   1.2650 -1.180000 1.708000 
1 1 1    4   22    9 o   7.1630   0.5849   7.1080   0.7636   7.2190   0.8863 -0.1115000 1.170000 
1 1 1    4   22   10 o   2.2820   0.7423   2.2160   1.0040   2.3490   1.0930 -0.1328000 1.485000 
1 1 1    4   22   11 o   10.800   0.3962   10.970   0.5072   10.640   0.6088 0.3308000 0.7924000 
1 1 1    4   22   12 o   3.7560   0.9281   2.7390   1.1830   4.7730   1.4310 -2.034000 1.856000 
1 1 1    4   22   13 o   7.7120   0.6189   7.7460   0.6767   7.6780   1.0370 0.6792000E-01 1.238000 
1 1 1    4   22   14 o   4.4980   1.1150   4.4980   1.1150  ?   ?       ?      ? 
1 1 1    4   22   15 o   11.600   0.4955   11.600   0.4955  ?   ?       ?      ? 
1 1 1    4   22   16 o   3.0000   0.8640   3.0460   1.1310   2.9540   1.3060 0.9222000E-01 1.728000 
1 1 1    4   22   17 o   6.3200   0.6496   5.4010   0.9617   7.2390   0.8735 -1.838000 1.299000 
1 1 1    4   22   18 o   3.4450   0.8972   3.4650   1.1820   3.4260   1.3500 0.3984000E-01 1.794000 
1 1 1    4   22   19 o   4.6700   0.7741   6.2690   0.8472   3.0700   1.2960 3.199000 1.548000 
1 1 1    4   22   20 o   5.0690   0.8648   5.2220   1.0090   4.9150   1.4050 0.3067000 1.730000 
1 1 1    4   22   21 o   2.6440   0.8211   2.0310   0.9521   3.2570   1.3380 -1.225000 1.642000 
1 1 1    4   22   22 o   2.6780   0.8282   2.3140   1.0440   3.0420   1.2860 -0.7275000 1.656000 
1 1 1    4   22   23 o   6.9040   0.6682   6.2900   0.8480   7.5170   1.0330 -1.227000 1.336000 
1 1 1    4   22   24 o   6.2800   0.7312   6.1510   0.8483   6.4100   1.1910 -0.2588000 1.462000 
1 1 1    4   22   25 o   9.0310   0.5402   8.7500   0.6259   9.3130   0.8807 -0.5635000 1.080000 
1 1 1    4   22   26 o   4.8850   0.8888   4.8490   1.2410   4.9220   1.2730 -0.7303000E-01 1.778000 
1 1 1    4   22   27 o   7.6300   0.6289   7.7110   0.8887   7.5490   0.8902 0.1619000 1.258000 
1 1 1    4   22   28 o   4.0090   0.9227   4.4120   1.2930   3.6060   1.3170 0.8062000 1.845000 
1 1 1    4   22   29 o   9.9380   0.4745   9.6480   0.6656   10.230   0.6765 -0.5801000 0.9491000 
1 1 1    4   22   30 o   9.6500   0.4629   8.9050   0.6382   10.400   0.6707 -1.490000 0.9258000 
1 1 1    4   22   31 o   8.9880   0.4498   8.6310   0.5986   9.3450   0.6717 -0.7145000 0.8997000 
1 1 1    4   22   32 o   3.6950   0.8423   3.8440   1.1380   3.5470   1.2420 0.2964000 1.685000 
1 1 1    4   22   33 o   3.7740   0.8394   3.5150   1.1590   4.0340   1.2150 -0.5187000 1.679000 
1 1 1    4   22   34 o   7.3970   0.7943   6.0960   1.4360   8.6990   0.6802 -2.603000 1.589000 
1 1 1    4   22   35 o   3.8760   1.0440   3.8750   1.4450   3.8770   1.5080 -0.2346000E-02 2.088000 
1 1 1    4   22   36 o   5.1570   1.0190   5.8500   1.3350   4.4640   1.5390 1.386000 2.038000 
1 1 1    4   22   37 o   6.4050   0.9508   6.8840   1.3210   5.9270   1.3680 0.9572000 1.902000 
1 1 1    4   22   38 o   3.2200   0.8846   4.3290   1.4670   2.1110   0.9893 2.217000 1.769000 
1 1 1    4   22   39 o   4.1630   0.8231   3.6790   1.2170   4.6480   1.1090 -0.9687000 1.646000 
1 1 1    4   22   40 o   12.460   0.4997   12.810   0.5082   12.110   0.8605 0.7038000 0.9994000 
1 1 1    4   22   41 o   2.4580   0.7387   2.1020   0.9830   2.8150   1.1030 -0.7134000 1.477000 
1 1 1    4   22   42 o   11.400   0.3717   11.670   0.5290   11.120   0.5223 0.5467000 0.7434000 
1 1 1    4   22   43 o   2.4160   0.7078   1.6200   0.7969   3.2130   1.1700 -1.593000 1.416000 
1 1 1    4   22   44 o   8.9480   0.5380   10.170   0.5292   7.7310   0.9368 2.434000 1.076000 
1 1 1    4   22   45 o   4.5130   0.7150   3.8180   1.0870   5.2070   0.9290 -1.389000 1.430000 
1 1 1    4   22   46 o   4.8430   0.6941   3.7940   1.0840   5.8910   0.8670 -2.097000 1.388000 
1 1 1    4   22   47 o   5.1190   0.6596   4.9110   0.9517   5.3260   0.9136 -0.4159000 1.319000 
1 1 1    4   22   48 o   3.4800   0.6339   1.8090   0.8556   5.1520   0.9356 -3.343000 1.268000 
1 1 1    4   22   49 o   2.4830   0.6997   2.9230   1.0480   2.0430   0.9278 0.8803000 1.399000 
1 1 1    4   22   50 o   2.4170   0.6979   2.5060   0.9922   2.3290   0.9818 0.1762000 1.396000 
1 1 1    4   22   51 o   4.8700   0.6036   4.5440   0.8413   5.1970   0.8657 -0.6532000 1.207000 
1 1 1    4   22   52 o   2.3600   0.6779   2.5360   0.9710   2.1840   0.9461 0.3520000 1.356000 
1 1 1    4   22   53 o   2.4050   0.6820   2.7020   0.9918   2.1070   0.9364 0.5945000 1.364000 
1 1 1    4   22   54 o   2.0730   0.6379   2.4130   0.9802   1.7330   0.8165 0.6798000 1.276000 
1 1 1    4   22   55 f   2.8860   0.7066   3.4260   1.0250   2.3450   0.9724 1.081000 1.413000 
1 1 1    4   22   56 o   5.1870   0.5485   5.1440   0.7759   5.2290   0.7755 -0.8472000E-01 1.097000 
1 1 1    4   22   57 o   3.0930   0.6833   3.7620   0.9496   2.4230   0.9828 1.340000 1.367000 
1 1 1    4   22   58 o   2.3740   0.6740   1.8830   0.8499   2.8650   1.0460 -0.9824000 1.348000 
1 1 1    4   22   59 o   5.3580   0.6367   4.2860   0.8602   6.4300   0.9390 -2.144000 1.273000 
1 1 1    4   22   60 o   2.6450   0.6857   2.1320   0.9048   3.1570   1.0310 -1.024000 1.371000 
1 1 1    4   22   61 f   2.7490   0.7745   2.9770   1.1690   2.5220   1.0160 0.4556000 1.549000 
1 1 1    4   22   62 o   3.0190   0.7644   2.8730   1.1560   3.1660   1.0000 -0.2927000 1.529000 
1 1 1    4   22   63 o   2.2720   0.6698   2.3490   0.9752   2.1940   0.9183 0.1555000 1.340000 
1 1 1    4   22   64 o   2.3200   0.6638   2.1790   0.9145   2.4600   0.9623 -0.2815000 1.328000 
1 1 1    4   22   65 o   1.8580   0.5928   2.0800   0.8975   1.6360   0.7746 0.4442000 1.186000 
1 1 1    4   22   66 f   2.5660   0.6849   2.6680   0.9765   2.4640   0.9605 0.2038000 1.370000 
1 1 1    4   22   67 o   4.2080   0.7180   4.0590   1.1170   4.3560   0.9027 -0.2971000 1.436000 
1 1 1    4   22   68 o   2.7570   0.7466   2.9710   1.1160   2.5430   0.9924 0.4278000 1.493000 
1 1 1    4   22   69 o   2.4540   0.6794   2.5770   0.9791   2.3310   0.9421 0.2459000 1.359000 
1 1 1    4   22   70 o   2.5220   0.6714   2.8440   0.9632   2.2010   0.9355 0.6430000 1.343000 
1 1 1    4   22   71 o   2.5250   0.6620   2.0310   0.8755   3.0190   0.9931 -0.9883000 1.324000 
1 1 1    4   22   72 o   2.8730   0.6670   3.7250   0.9179   2.0200   0.9680 1.705000 1.334000 
1 1 1    4   22   73 o   3.0110   0.6885   3.8000   0.8998   2.2220   1.0420 1.578000 1.377000 
1 1 1    4   22   74 o   3.9800   0.8761   3.9800   0.8761  ?   ?       ?      ? 
1 1 1    4   22   75 o   1.7950   0.6040   1.6120   0.7672   1.9780   0.9332 -0.3658000 1.208000 
1 1 1    4   22   76 o   2.3870   0.6934   2.4980   0.9501   2.2760   1.0100 0.2217000 1.387000 
1 1 1    4   22   77 o   2.5510   0.6836   2.3850   0.9365   2.7170   0.9961 -0.3314000 1.367000 
1 1 1    4   22   78 o   2.6680   0.6826   2.3820   0.9415   2.9530   0.9887 -0.5704000 1.365000 
1 1 1    4   22   79 o   3.4040   0.6677   2.8510   0.9943   3.9560   0.8916 -1.105000 1.335000 
1 1 1    4   22   80 o   3.0230   0.7697   3.8020   1.2330   2.2450   0.9220 1.557000 1.539000 
1 1 1    4   22   81 o   4.4840   0.7281   4.5030   1.1920   4.4640   0.8366 0.3890000E-01 1.456000 
1 1 1    4   24    0 o   2.2260   0.9613   2.2260   0.9613   2.2260   0.9613 0.000000 0.000000 
1 1 1    4   24    1 o   4.4620   0.6774   3.9920   0.9808   4.9320   0.9347 -0.9400000 1.355000 
1 1 1    4   24    2 o   2.6410   0.7112   1.9980   0.8944   3.2850   1.1060 -1.287000 1.422000 
1 1 1    4   24    3 o   6.2630   0.6232   6.2730   0.6549   6.2530   1.0610 0.2000000E-01 1.246000 
1 1 1    4   24    4 o   2.8410   0.8129   2.3040   0.9917   3.3770   1.2880 -1.073000 1.626000 
1 1 1    4   24    5 o   7.0820   0.5801   7.0690   0.6463   7.0950   0.9636 -0.2588000E-01 1.160000 
1 1 1    4   24    6 o   4.2060   0.8233   4.0340   1.0000   4.3780   1.3080 -0.3438000 1.647000 
1 1 1    4   24    7 o   2.6030   0.7585   2.8250   1.0550   2.3820   1.0900 0.4427000 1.517000 
1 1 1    4   24    8 o   4.2510   0.7854   2.8280   1.0630   5.6750   1.1570 -2.847000 1.571000 
1 1 1    4   24    9 o   7.1070   0.5684   6.9970   0.6386   7.2160   0.9404 -0.2190000 1.137000 
1 1 1    4   24   10 o   6.5770   0.6264   5.7100   0.8548   7.4440   0.9160 -1.733000 1.253000 
1 1 1    4   24   11 o   5.3110   0.7188   4.9500   0.7938   5.6710   1.1990 -0.7210000 1.438000 
1 1 1    4   24   12 f   8.3140   0.4135   8.6570   0.5091   7.9710   0.6517 0.6862000 0.8270000 
1 1 1    4   24   13 f   5.8510   0.5542   5.9540   0.6929   5.7480   0.8650 0.2056000 1.108000 
1 1 1    4   24   14 o   4.2970   0.7026   3.6520   1.0260   4.9420   0.9605 -1.290000 1.405000 
1 1 1    4   24   15 o   3.5450   0.8672   3.3080   1.0730   3.7830   1.3630 -0.4758000 1.734000 
1 1 1    4   24   16 o   3.3270   0.8695   2.8400   1.0430   3.8130   1.3910 -0.9729000 1.739000 
1 1 1    4   24   17 o   1.6720   0.7867   1.6720   0.7867  ?   ?       ?      ? 
1 1 1    4   24   18 o   2.7330   0.9515   2.7330   0.9515  ?   ?       ?      ? 
1 1 1    4   24   19 o   5.0120   0.7363   5.6950   0.5845   4.3300   1.3520 1.365000 1.473000 
1 1 1    4   24   20 o   4.3300   0.8223   3.8580   0.8412   4.8020   1.4130 -0.9443000 1.645000 
1 1 1    4   24   21 o   4.1500   0.7364   4.5640   0.6915   3.7360   1.3000 0.8282000 1.473000 
1 1 1    4   24   22 o   4.4170   0.6076   4.9880   0.6236   3.8460   1.0430 1.142000 1.215000 
1 1 1    4   24   23 o   5.0420   0.5249   5.3540   0.5921   4.7290   0.8669 0.6254000 1.050000 
1 1 1    4   24   24 o   3.2600   0.6350   2.2560   0.8696   4.2630   0.9255 -2.008000 1.270000 
1 1 1    4   24   25 o   2.6380   0.6479   3.0210   0.8706   2.2550   0.9598 0.7665000 1.296000 
1 1 1    4   24   26 o   2.1920   0.6096   2.6460   0.8982   1.7380   0.8243 0.9076000 1.219000 
1 1 1    4   24   27 o   4.2340   0.5939   3.7490   0.8158   4.7200   0.8634 -0.9711000 1.188000 
1 1 1    4   24   28 o   2.3790   0.6613   2.1520   0.8809   2.6060   0.9867 -0.4537000 1.323000 
1 1 1    4   24   29 o   2.8520   0.6779   2.9560   0.9030   2.7480   1.0110 0.2077000 1.356000 
1 1 1    4   24   30 o   4.9540   0.5281   5.0790   0.6125   4.8280   0.8604 0.2506000 1.056000 
1 1 1    4   24   31 o   4.8770   0.5177   4.1720   0.7348   5.5820   0.7294 -1.411000 1.035000 
1 1 1    4   24   32 o   5.4170   0.4901   5.8050   0.5405   5.0300   0.8178 0.7752000 0.9802000 
1 1 1    4   24   33 o   2.5600   0.6760   2.4880   0.8959   2.6310   1.0120 -0.1423000 1.352000 
1 1 1    4   24   34 o   4.4460   0.5940   5.1080   0.6157   3.7830   1.0160 1.325000 1.188000 
1 1 1    4   24   35 o   3.1920   0.5642   4.3830   0.6770   2.0020   0.9028 2.381000 1.128000 
1 1 1    4   24   36 o   3.7670   0.6160   3.9760   0.7257   3.5590   0.9956 0.4170000 1.232000 
1 1 1    4   24   37 o   2.9920   0.6843   2.8420   0.8682   3.1430   1.0580 -0.3006000 1.369000 
1 1 1    4   24   38 o   4.7320   0.5674   4.5650   0.7765   4.8990   0.8277 -0.3340000 1.135000 
1 1 1    4   24   39 o   2.9520   0.6880   3.3860   0.9708   2.5180   0.9753 0.8685000 1.376000 
1 1 1    4   24   40 o   3.9990   0.6409   4.2130   0.8296   3.7840   0.9771 0.4297000 1.282000 
1 1 1    4   24   41 o   4.7770   0.5656   4.4930   0.8365   5.0610   0.7616 -0.5681000 1.131000 
1 1 1    4   24   42 o   3.2940   0.5609   1.7080   0.7947   4.8800   0.7916 -3.173000 1.122000 
1 1 1    4   24   43 o   1.9860   0.6174   2.1510   0.8987   1.8220   0.8467 0.3294000 1.235000 
1 1 1    4   24   44 o   2.3080   0.6717   2.2250   0.9123   2.3900   0.9862 -0.1655000 1.343000 
1 1 1    4   24   45 o   2.3350   0.6767   2.2630   0.9164   2.4070   0.9960 -0.1439000 1.353000 
1 1 1    4   24   46 o   2.3330   0.6587   1.7780   0.8194   2.8870   1.0320 -1.109000 1.317000 
1 1 1    4   24   47 o   3.4780   0.7307   3.3360   0.9654   3.6200   1.0970 -0.2843000 1.461000 
1 1 1    4   24   48 o   2.8340   0.6820   2.0490   0.8832   3.6190   1.0390 -1.569000 1.364000 
1 1 1    4   24   49 o   1.9290   0.6218   1.8510   0.8439   2.0070   0.9133 -0.1567000 1.244000 
1 1 1    4   24   50 f   3.0600   0.6851   3.6360   0.9441   2.4840   0.9931 1.151000 1.370000 
1 1 1    4   24   51 o   3.4010   0.6761   2.5290   0.9555   4.2720   0.9567 -1.743000 1.352000 
1 1 1    4   24   52 o   3.6930   0.6690   4.2350   0.8769   3.1520   1.0110 1.083000 1.338000 
1 1 1    4   24   53 o   2.1650   0.6426   2.2400   0.9135   2.0910   0.9041 0.1496000 1.285000 
1 1 1    4   24   54 o   4.0400   0.6489   4.1280   0.8579   3.9510   0.9737 0.1766000 1.298000 
1 1 1    4   24   55 o   2.2130   0.6311   1.6980   0.7882   2.7290   0.9859 -1.031000 1.262000 
1 1 1    4   24   56 o   3.1960   0.7644   3.2200   1.1400   3.1730   1.0190 0.4750000E-01 1.529000 
1 1 1    4   24   57 o   3.2230   0.7311   2.9770   1.0960   3.4680   0.9680 -0.4909000 1.462000 
1 1 1    4   24   58 o   2.3590   0.6820   3.0420   1.1140   1.6750   0.7869 1.367000 1.364000 
1 1 1    4   24   59 o   2.4190   0.6778   2.4160   0.9471   2.4220   0.9697 -0.6299000E-02 1.356000 
1 1 1    4   24   60 o   4.5130   0.7839   3.7860   1.2220   5.2400   0.9824 -1.455000 1.568000 
1 1 1    4   24   61 o   2.1640   0.6693   1.7840   0.8198   2.5430   1.0580 -0.7592000 1.339000 
1 1 1    4   24   62 o   2.1080   0.8981   2.1080   0.8981  ?   ?       ?      ? 
1 1 1    4   24   63 o   3.5640   0.9717   3.5640   0.9717  ?   ?       ?      ? 
1 1 1    4   24   64 f   2.7970   0.8144   2.9860   1.1780   2.6080   1.1240 0.3780000 1.629000 
1 1 1    4   24   65 o   2.4670   0.7339   2.9120   1.1720   2.0230   0.8840 0.8896000 1.468000 
1 1 1    4   24   66 o   2.0600   0.6307   2.1840   0.9124   1.9360   0.8708 0.2473000 1.261000 
1 1 1    4   24   67 o   2.6060   0.6650   2.0020   0.8804   3.2090   0.9970 -1.207000 1.330000 
1 1 1    4   24   68 o   2.6990   0.7413   3.4900   1.2160   1.9090   0.8484 1.581000 1.483000 
1 1 1    4   24   69 o   3.3690   0.7863   3.7110   1.2280   3.0270   0.9830 0.6843000 1.573000 
1 1 1    4   24   70 o   3.3020   0.6501   2.1910   1.0070   4.4130   0.8223 -2.222000 1.300000 
1 1 1    4   24   71 o   2.9040   0.7009   3.2000   1.0130   2.6090   0.9694 0.5909000 1.402000 
1 1 1    4   24   72 o   2.3310   0.6670   2.4260   0.9570   2.2360   0.9293 0.1901000 1.334000 
1 1 1    4   26    0 o   1.7980   0.7853   1.7980   0.7853   1.7980   0.7853 0.000000 0.000000 
1 1 1    4   26    1 o   2.3290   0.6324   2.3930   0.8748   2.2650   0.9134 0.1279000 1.265000 
1 1 1    4   26    2 o   3.0100   0.6367   2.5230   0.8721   3.4980   0.9280 -0.9741000 1.273000 
1 1 1    4   26    3 o   2.2450   0.5757   3.1830   0.9515   1.3070   0.6484 1.876000 1.151000 
1 1 1    4   26    4 o   4.0380   0.5329   3.7880   0.7492   4.2890   0.7582 -0.5009000 1.066000 
1 1 1    4   26    5 o   2.9360   0.6184   3.3980   0.8054   2.4740   0.9387 0.9245000 1.237000 
1 1 1    4   26    6 o   3.4280   0.5863   2.4220   0.8737   4.4340   0.7822 -2.012000 1.173000 
1 1 1    4   26    7 o   2.8440   0.6395   2.2970   0.8673   3.3920   0.9401 -1.096000 1.279000 
1 1 1    4   26    8 o   2.9400   0.6787   2.7730   0.9538   3.1070   0.9659 -0.3337000 1.357000 
1 1 1    4   26    9 o   2.5980   0.6191   3.3890   0.9384   1.8060   0.8077 1.583000 1.238000 
1 1 1    4   26   10 o   2.1080   0.6295   2.0590   0.8781   2.1570   0.9023 -0.9812000E-01 1.259000 
1 1 1    4   26   11 o   3.0080   0.6644   3.4510   0.9187   2.5660   0.9600 0.8851000 1.329000 
1 1 1    4   26   12 o   2.7270   0.7227   2.0580   0.8833   3.3970   1.1440 -1.339000 1.445000 
1 1 1    4   26   13 o   2.4630   0.6729   2.3590   0.9404   2.5670   0.9628 -0.2082000 1.346000 
1 1 1    4   26   14 o   2.3980   0.6494   1.8820   0.8412   2.9130   0.9897 -1.031000 1.299000 
1 1 1    4   26   15 o   2.2330   0.6490   2.4580   0.9548   2.0090   0.8792 0.4488000 1.298000 
1 1 1    4   26   16 o   4.5460   0.5391   4.3220   0.7927   4.7700   0.7309 -0.4480000 1.078000 
1 1 1    4   26   17 o   2.3040   0.6602   2.1330   0.9065   2.4760   0.9600 -0.3431000 1.320000 
1 1 1    4   26   18 o   1.5170   0.5157   1.7630   0.8169   1.2710   0.6297 0.4918000 1.031000 
1 1 1    4   26   19 o   2.2320   0.7062   2.0240   0.9462   2.4410   1.0490 -0.4169000 1.412000 
1 1 1    4   26   20 o   2.9360   0.7870   2.7180   1.0610   3.1550   1.1620 -0.4375000 1.574000 
1 1 1    4   26   21 o   1.6470   0.5477   1.6550   0.7726   1.6380   0.7764 0.1671000E-01 1.095000 
1 1 1    4   26   22 o   2.1210   0.6648   2.1120   0.8879   2.1310   0.9898 -0.1823000E-01 1.330000 
1 1 1    4   26   23 o   3.5650   0.6826   3.4720   0.9264   3.6580   1.0030 -0.1855000 1.365000 
1 1 1    4   26   24 o   3.0380   0.6230   4.1080   0.8818   1.9670   0.8804 2.140000 1.246000 
1 1 1    4   26   25 o   2.0430   0.6152   1.7160   0.7908   2.3700   0.9426 -0.6536000 1.230000 
1 1 1    4   26   26 o   2.3730   0.6609   2.2780   0.9214   2.4670   0.9478 -0.1897000 1.322000 
1 1 1    4   26   27 o   2.2180   0.6587   2.1960   0.9164   2.2400   0.9464 -0.4373000E-01 1.317000 
1 1 1    4   26   28 o   5.8500   0.4624   5.5730   0.6866   6.1270   0.6196 -0.5538000 0.9249000 
1 1 1    4   26   29 o   2.5600   0.6322   1.7650   0.8192   3.3550   0.9631 -1.590000 1.264000 
1 1 1    4   26   30 o   2.7560   0.6954   3.0300   1.0030   2.4820   0.9637 0.5480000 1.391000 
1 1 1    4   26   31 o   2.2220   0.6415   2.5070   0.9458   1.9370   0.8671 0.5705000 1.283000 
1 1 1    4   26   32 o   3.8930   0.6518   4.2990   0.8549   3.4880   0.9843 0.8106000 1.304000 
1 1 1    4   26   33 f   2.2830   0.6389   1.8040   0.8213   2.7620   0.9788 -0.9578000 1.278000 
1 1 1    4   26   34 o   3.0410   0.6801   3.4700   0.9596   2.6120   0.9639 0.8580000 1.360000 
1 1 1    4   26   35 o   2.1630   0.6425   1.7570   0.8035   2.5700   1.0030 -0.8124000 1.285000 
1 1 1    4   26   36 o   1.9720   0.5963   2.5220   0.9681   1.4220   0.6964 1.099000 1.193000 
1 1 1    4   26   37 o   2.8750   0.6908   2.8720   0.9728   2.8780   0.9811 -0.6032000E-02 1.382000 
1 1 1    4   26   38 o   1.8490   0.5900   1.8460   0.8286   1.8520   0.8401 -0.6047000E-02 1.180000 
1 1 1    4   26   39 o   2.5890   0.6770   2.3790   0.9344   2.8000   0.9800 -0.4206000 1.354000 
1 1 1    4   26   40 o   2.7380   0.6812   2.2620   0.9259   3.2140   0.9995 -0.9523000 1.362000 
1 1 1    4   26   41 o   3.6750   0.6282   2.7260   0.9561   4.6240   0.8153 -1.898000 1.256000 
1 1 1    4   26   42 o   2.6580   0.7654   2.4580   1.0590   2.8570   1.1060 -0.3987000 1.531000 
1 1 1    4   26   43 o   2.9680   0.8056   2.8740   1.1030   3.0610   1.1750 -0.1877000 1.611000 
1 1 1    4   26   44 o   2.2140   0.6909   1.9230   0.8946   2.5050   1.0530 -0.5819000 1.382000 
1 1 1    4   26   45 o   2.4190   0.7184   2.6020   1.0480   2.2350   0.9826 0.3678000 1.437000 
1 1 1    4   26   46 o   2.4990   0.7145   1.9320   0.8536   3.0650   1.1460 -1.133000 1.429000 
1 1 1    4   26   47 o   2.7450   0.6950   2.5210   0.9605   2.9690   1.0050 -0.4480000 1.390000 
1 1 1    4   26   48 o   2.0780   0.6402   1.9920   0.8798   2.1650   0.9302 -0.1729000 1.280000 
1 1 1    4   26   49 o   2.4080   0.6643   2.8040   0.9796   2.0130   0.8974 0.7912000 1.329000 
1 1 1    4   26   50 o   2.3590   0.7043   1.6570   0.7777   3.0620   1.1740 -1.405000 1.409000 
1 1 1    4   26   51 o   2.0530   0.6314   2.4750   0.9712   1.6300   0.8071 0.8457000 1.263000 
1 1 1    4   26   52 o   2.6650   0.8012   2.5150   1.0900   2.8140   1.1740 -0.2981000 1.602000 
1 1 1    4   26   53 o   4.2670   0.7469   4.5090   1.1650   4.0240   0.9350 0.4856000 1.494000 
1 1 1    4   26   54 f   2.2780   0.7031   2.3870   1.0640   2.1700   0.9190 0.2172000 1.406000 
1 1 1    4   26   55 o   1.9880   0.6466   1.9910   0.9409   1.9840   0.8871 0.7359000E-02 1.293000 
1 1 1    4   26   56 o   3.4910   0.6740   2.8830   1.0310   4.0990   0.8684 -1.216000 1.348000 
1 1 1    4   26   57 f   2.5330   0.6182   1.6690   0.7824   3.3970   0.9572 -1.728000 1.236000 
1 1 1    4   26   58 o   2.5790   0.6867   2.3480   0.9349   2.8100   1.0060 -0.4624000 1.373000 
1 1 1    4   26   59 o   2.2200   0.6317   2.7560   0.9879   1.6850   0.7876 1.071000 1.263000 
1 1 1    4   26   60 o   3.1640   0.6829   3.4430   0.9493   2.8860   0.9819 0.5566000 1.366000 
1 1 1    4   26   61 o   2.3810   0.6667   2.3660   0.9354   2.3950   0.9503 -0.2870000E-01 1.333000 
1 1 1    4   28    0 o   2.1730   0.8907   2.1730   0.8907   2.1730   0.8907 0.000000 0.000000 
1 1 1    4   28    1 o   2.8780   0.5869   1.7500   0.7976   4.0060   0.8612 -2.255000 1.174000 
1 1 1    4   28    2 o   1.5450   0.5151   1.5410   0.7096   1.5490   0.7467 -0.8432000E-02 1.030000 
1 1 1    4   28    3 o   2.0950   0.5970   1.6350   0.7489   2.5540   0.9300 -0.9188000 1.194000 
1 1 1    4   28    4 o   2.2560   0.6240   2.1270   0.8418   2.3860   0.9214 -0.2593000 1.248000 
1 1 1    4   28    5 o   2.6040   0.6422   2.4930   0.8706   2.7150   0.9444 -0.2220000 1.284000 
1 1 1    4   28    6 o   2.2560   0.6336   1.7710   0.7763   2.7410   1.0020 -0.9700000 1.267000 
1 1 1    4   28    7 o   1.6580   0.5349   1.2270   0.6089   2.0880   0.8797 -0.8615000 1.070000 
1 1 1    4   28    8 f   3.0970   0.6236   3.6620   0.8139   2.5320   0.9450 1.130000 1.247000 
1 1 1    4   28    9 o   2.4700   0.5815   3.2180   0.8515   1.7220   0.7923 1.496000 1.163000 
1 1 1    4   28   10 o   3.7910   0.5996   3.6490   0.7439   3.9340   0.9405 -0.2840000 1.199000 
1 1 1    4   28   11 o   1.6470   0.5366   1.5570   0.7138   1.7360   0.8015 -0.1785000 1.073000 
1 1 1    4   28   12 o   3.3390   0.6316   3.6660   0.8322   3.0130   0.9505 0.6527000 1.263000 
1 1 1    4   28   13 o   2.1610   0.6179   1.7810   0.7947   2.5420   0.9463 -0.7605000 1.236000 
1 1 1    4   28   14 o   2.8480   0.6560   3.1250   0.8635   2.5720   0.9879 0.5530000 1.312000 
1 1 1    4   28   15 o   2.2790   0.6026   1.6190   0.7349   2.9390   0.9553 -1.321000 1.205000 
1 1 1    4   28   16 o   3.9130   0.5619   3.7100   0.7475   4.1150   0.8393 -0.4049000 1.124000 
1 1 1    4   28   17 o   2.0500   0.6232   1.9460   0.8354   2.1550   0.9250 -0.2085000 1.246000 
1 1 1    4   28   18 o   2.7520   0.6316   2.2080   0.8483   3.2960   0.9360 -1.087000 1.263000 
1 1 1    4   28   19 o   1.8680   0.5795   1.6620   0.7443   2.0750   0.8883 -0.4136000 1.159000 
1 1 1    4   28   20 f   1.9890   0.6018   1.8270   0.7856   2.1510   0.9119 -0.3238000 1.204000 
1 1 1    4   28   21 o   2.2930   0.6398   2.2440   0.8689   2.3420   0.9394 -0.9822000E-01 1.280000 
1 1 1    4   28   22 o   2.6080   0.5647   3.5090   0.8090   1.7080   0.7880 1.801000 1.129000 
1 1 1    4   28   23 o   2.5810   0.7182   2.3150   0.9118   2.8460   1.1100 -0.5315000 1.436000 
1 1 1    4   28   24 o   2.5330   0.6741   2.4930   0.9302   2.5740   0.9760 -0.8144000E-01 1.348000 
1 1 1    4   28   25 o   2.4620   0.7210   2.2410   0.8869   2.6820   1.1370 -0.4413000 1.442000 
1 1 1    4   28   26 f   2.4460   0.7166   2.3430   0.9306   2.5500   1.0900 -0.2071000 1.433000 
1 1 1    4   28   27 f   4.0230   0.6252   3.9590   0.8417   4.0870   0.9246 -0.1281000 1.250000 
1 1 1    4   28   28 o   2.8940   0.7165   3.7200   1.1140   2.0680   0.9018 1.652000 1.433000 
1 1 1    4   28   29 o   1.6520   0.5576   1.8500   0.8623   1.4540   0.7073 0.3965000 1.115000 
1 1 1    4   28   30 o   2.5910   0.6870   2.9490   1.0010   2.2320   0.9408 0.7174000 1.374000 
1 1 1    4   28   31 o   3.5620   0.6013   2.3500   0.9280   4.7750   0.7649 -2.424000 1.203000 
1 1 1    4   28   32 f   1.6810   0.5554   1.4350   0.7020   1.9280   0.8608 -0.4923000 1.111000 
1 1 1    4   28   33 o   2.2240   0.6412   2.4050   0.9214   2.0430   0.8919 0.3618000 1.282000 
1 1 1    4   28   34 o   2.6250   0.7575   2.4530   0.9577   2.7970   1.1740 -0.3435000 1.515000 
1 1 1    4   28   35 o   2.7540   0.7309   1.8620   0.8019   3.6450   1.2220 -1.783000 1.462000 
1 1 1    4   28   36 o   2.7150   0.7349   2.5710   0.8790   2.8580   1.1780 -0.2869000 1.470000 
1 1 1    4   28   37 o   2.3390   0.6959   1.8130   0.7776   2.8650   1.1540 -1.052000 1.392000 
1 1 1    4   28   38 o   3.0600   0.7576   2.7800   0.8800   3.3410   1.2340 -0.5609000 1.515000 
1 1 1    4   28   39 o   2.5970   0.6536   2.5920   0.8744   2.6030   0.9718 -0.1036000E-01 1.307000 
1 1 1    4   28   40 o   1.9420   0.5992   1.6740   0.7453   2.2090   0.9385 -0.5351000 1.198000 
1 1 1    4   28   41 o   1.5060   0.5018   1.7130   0.7675   1.2990   0.6467 0.4140000 1.004000 
1 1 1    4   28   42 o   2.1020   0.6032   2.3780   0.8647   1.8270   0.8413 0.5501000 1.206000 
1 1 1    4   28   43 o   2.6000   0.6382   2.8610   0.8511   2.3390   0.9512 0.5225000 1.276000 
1 1 1    4   28   44 o   2.4170   0.6197   2.8300   0.8641   2.0050   0.8884 0.8242000 1.239000 
1 1 1    4   28   45 f   2.3850   0.6238   1.6280   0.7362   3.1420   1.0070 -1.514000 1.248000 
1 1 1    4   28   46 o   3.9750   0.6321   3.9460   0.9020   4.0050   0.8857 -0.5946000E-01 1.264000 
1 1 1    4   28   47 o   2.7620   0.7837   2.0140   0.9637   3.5100   1.2360 -1.496000 1.567000 
1 1 1    4   30    0 o   2.0330   0.8579   2.0330   0.8579   2.0330   0.8579 0.000000 0.000000 
1 1 1    4   30    1 o   1.8130   0.5788   1.6320   0.7681   1.9930   0.8660 -0.3606000 1.158000 
1 1 1    4   30    2 o   2.4310   0.6675   2.5040   0.9464   2.3580   0.9415 0.1456000 1.335000 
1 1 1    4   30    3 o   1.6340   0.5414   1.7060   0.7902   1.5630   0.7403 0.1432000 1.083000 
1 1 1    4   30    4 o   2.2770   0.6426   2.6470   0.9616   1.9060   0.8527 0.7410000 1.285000 
1 1 1    4   30    5 o   2.0020   0.6058   1.8350   0.7981   2.1690   0.9117 -0.3342000 1.212000 
1 1 1    4   30    6 o   2.0540   0.5792   1.4430   0.6831   2.6640   0.9355 -1.221000 1.158000 
1 1 1    4   30    7 o   2.1360   0.6022   2.4560   0.8806   1.8170   0.8217 0.6389000 1.204000 
1 1 1    4   30    8 o   2.3780   0.6309   2.5830   0.8738   2.1730   0.9104 0.4097000 1.262000 
1 1 1    4   30    9 o   3.0370   0.5558   4.1320   0.7047   1.9430   0.8597 2.189000 1.112000 
1 1 1    4   30   10 o   1.7300   0.5503   1.8500   0.7968   1.6100   0.7593 0.2399000 1.101000 
1 1 1    4   30   11 o   2.0840   0.5901   2.5140   0.8865   1.6540   0.7792 0.8598000 1.180000 
1 1 1    4   30   12 o   1.7060   0.5797   1.4180   0.6763   1.9930   0.9418 -0.5747000 1.159000 
1 1 1    4   30   13 o   3.1200   0.7157   2.3950   0.8696   3.8450   1.1370 -1.449000 1.431000 
1 1 1    4   30   14 o   2.3580   0.6736   2.3380   0.8678   2.3780   1.0300 -0.3996000E-01 1.347000 
1 1 1    4   30   15 o   2.1500   0.6736   1.5360   0.7103   2.7640   1.1450 -1.229000 1.347000 
1 1 1    4   30   16 o   2.7550   0.7043   1.8450   0.8003   3.6660   1.1590 -1.821000 1.409000 
1 1 1    4   30   17 o   2.3730   0.6768   2.5020   0.8839   2.2450   1.0250 0.2568000 1.354000 
1 1 1    4   30   18 o   2.6620   0.6943   2.7380   0.8761   2.5870   1.0770 0.1510000 1.389000 
1 1 1    4   30   19 o   1.8870   0.5758   2.0670   0.8374   1.7070   0.7904 0.3598000 1.152000 
1 1 1    4   30   20 o   2.2250   0.5914   2.7110   0.8657   1.7400   0.8060 0.9714000 1.183000 
1 1 1    4   30   21 o   2.5340   0.7117   2.2150   0.8454   2.8540   1.1450 -0.6392000 1.423000 
1 1 1    4   30   22 o   2.3260   0.6366   2.7180   0.8863   1.9340   0.9141 0.7833000 1.273000 
1 1 1    5    1    0 o   19.870   0.1791   19.870   0.1791   19.870   0.1791 0.000000 0.000000 
1 1 1    5    1    1 o   58.900   0.3270   58.700   0.5046   59.110   0.4160 -0.4087000 0.6540000 
1 1 1    5    1    2 o   20.470   0.1510   20.600   0.2605   20.340   0.1527 0.2577000 0.3019000 
1 1 1    5    1    3 f   43.600   0.2441   43.840   0.3793   43.360   0.3074 0.4804000 0.4882000 
1 1 1    5    1    4 o   29.370   0.1503   29.180   0.2117   29.560   0.2134 -0.3761000 0.3006000 
1 1 1    5    1    5 o   7.6090   0.0632   7.5640   0.0852   7.6540   0.0934 -0.9016000E-01 0.1264000 
1 1 1    5    1    6 o   12.140   0.0736   12.160   0.1053   12.110   0.1029 0.4395000E-01 0.1472000 
1 1 1    5    1    7 o   39.510   0.1990   39.510   0.2817   39.520   0.2812 -0.1006000E-01 0.3980000 
1 1 1    5    1    8 o   32.460   0.1653   32.550   0.2350   32.380   0.2325 0.1755000 0.3305000 
1 1 1    5    1    9 o   25.070   0.1621   25.050   0.2298   25.090   0.2288 -0.3746000E-01 0.3243000 
1 1 1    5    1   10 o   30.730   0.1928   30.720   0.2753   30.750   0.2699 -0.3021000E-01 0.3855000 
1 1 1    5    1   11 o   12.520   0.1225   12.340   0.2105   12.700   0.1252 -0.3607000 0.2449000 
1 1 1    5    1   12 o   13.750   0.1278   13.800   0.1554   13.700   0.2029 0.9266000E-01 0.2556000 
1 1 1    5    1   13 o   36.810   0.2307   36.650   0.3264   36.980   0.3262 -0.3381000 0.4614000 
1 1 1    5    1   14 o   11.610   0.0901   11.630   0.1164   11.580   0.1375 0.5518000E-01 0.1802000 
1 1 1    5    1   15 o   16.920   0.1209   16.780   0.1707   17.070   0.1712 -0.2908000 0.2418000 
1 1 1    5    1   16 o   22.260   0.1344   22.170   0.2091   22.350   0.1689 -0.1816000 0.2688000 
1 1 1    5    1   17 f   31.900   0.1842   32.080   0.2874   31.710   0.2304 0.3724000 0.3684000 
1 1 1    5    1   18 o   16.030   0.1065   15.930   0.1680   16.140   0.1310 -0.2120000 0.2130000 
1 1 1    5    1   19 o   50.080   0.2819   49.980   0.3559   50.180   0.4372 -0.1975000 0.5638000 
1 1 1    5    1   20 o   33.070   0.1701   33.210   0.2429   32.930   0.2381 0.2792000 0.3402000 
1 1 1    5    1   21 o   8.6120   0.0642   8.4960   0.0875   8.7290   0.0940 -0.2331000 0.1284000 
1 1 1    5    1   22 o   13.200   0.0781   13.130   0.1175   13.270   0.1028 -0.1449000 0.1561000 
1 1 1    5    1   23 o   19.620   0.1020   19.670   0.1542   19.570   0.1336 0.1049000 0.2041000 
1 1 1    5    1   24 o   13.110   0.0818   13.050   0.1027   13.180   0.1273 -0.1319000 0.1636000 
1 1 1    5    1   25 o   6.8660   0.0642   6.8060   0.0904   6.9260   0.0913 -0.1200000 0.1285000 
1 1 1    5    1   26 o   31.740   0.1424   31.710   0.2011   31.760   0.2016 -0.5076000E-01 0.2847000 
1 1 1    5    1   27 o   27.200   0.1243   27.000   0.1744   27.390   0.1771 -0.3971000 0.2485000 
1 1 1    5    1   28 o   19.820   0.0965   19.810   0.1360   19.840   0.1368 -0.3182000E-01 0.1929000 
1 1 1    5    1   29 o   17.200   0.0875   17.280   0.1237   17.120   0.1237 0.1521000 0.1749000 
1 1 1    5    1   30 f   29.420   0.1336   29.430   0.1888   29.410   0.1891 0.1755000E-01 0.2672000 
1 1 1    5    1   31 o   23.850   0.1121   23.910   0.1587   23.790   0.1583 0.1238000 0.2242000 
1 1 1    5    1   32 o   9.6980   0.0701   9.6390   0.0990   9.7570   0.0993 -0.1173000 0.1402000 
1 1 1    5    1   33 o   47.870   0.2262   47.990   0.2969   47.750   0.3412 0.2397000 0.4523000 
1 1 1    5    1   34 o   25.020   0.1265   24.990   0.1656   25.050   0.1912 -0.5619000E-01 0.2529000 
1 1 1    5    1   35 o   18.880   0.1028   18.770   0.1340   19.000   0.1559 -0.2359000 0.2055000 
1 1 1    5    1   36 o   8.9570   0.0728   8.8470   0.1019   9.0660   0.1040 -0.2196000 0.1456000 
1 1 1    5    1   37 o   22.900   0.1198   22.760   0.1811   23.050   0.1570 -0.2938000 0.2396000 
1 1 1    5    1   38 o   8.1630   0.1386   7.9530   0.2417   8.3720   0.1356 -0.4191000 0.2771000 
1 1 1    5    1   39 o   14.090   0.1513   14.220   0.2492   13.960   0.1716 0.2610000 0.3026000 
1 1 1    5    1   40 o   12.510   0.1019   12.510   0.1580   12.510   0.1287 0.3263000E-02 0.2038000 
1 1 1    5    1   41 o   17.300   0.0929   17.230   0.1307   17.370   0.1321 -0.1398000 0.1859000 
1 1 1    5    1   42 o   10.930   0.0883   10.870   0.1113   10.980   0.1371 -0.1085000 0.1765000 
1 1 1    5    1   43 o   12.100   0.1074   11.940   0.1285   12.260   0.1721 -0.3150000 0.2148000 
1 1 1    5    1   44 o   13.110   0.0952   13.210   0.1339   13.010   0.1352 0.1989000 0.1903000 
1 1 1    5    1   45 o   13.730   0.0917   13.760   0.1368   13.700   0.1220 0.5819000E-01 0.1833000 
1 1 1    5    1   46 f   10.920   0.0826   10.930   0.1173   10.910   0.1164 0.1334000E-01 0.1652000 
1 1 1    5    1   47 o   2.5290   0.1896   2.4780   0.2667   2.5800   0.2696 -0.1015000 0.3793000 
1 1 1    5    1   48 o   12.970   0.0868   12.940   0.1229   13.010   0.1226 -0.7664000E-01 0.1736000 
1 1 1    5    1   49 o   12.980   0.0881   13.080   0.1242   12.870   0.1249 0.2154000 0.1762000 
1 1 1    5    1   50 o   9.6240   0.0887   9.6130   0.1259   9.6350   0.1250 -0.2190000E-01 0.1774000 
1 1 1    5    1   51 o   14.520   0.0932   14.720   0.1329   14.320   0.1306 0.3950000 0.1863000 
1 1 1    5    1   52 o   4.8540   0.1265   4.7470   0.1818   4.9610   0.1760 -0.2138000 0.2531000 
1 1 1    5    1   53 o   12.720   0.0915   12.800   0.1292   12.650   0.1298 0.1485000 0.1831000 
1 1 1    5    1   54 o   10.790   0.0921   10.760   0.1295   10.820   0.1310 -0.6751000E-01 0.1842000 
1 1 1    5    1   55 o   7.7580   0.1005   7.6260   0.1442   7.8910   0.1401 -0.2653000 0.2011000 
1 1 1    5    1   56 o   23.200   0.1185   23.290   0.1680   23.110   0.1672 0.1744000 0.2370000 
1 1 1    5    1   57 o   7.3060   0.1091   7.2940   0.1556   7.3180   0.1530 -0.2397000E-01 0.2182000 
1 1 1    5    1   58 o   23.730   0.1215   23.800   0.1722   23.660   0.1713 0.1390000 0.2429000 
1 1 1    5    1   59 o   16.890   0.1034   16.830   0.1459   16.940   0.1465 -0.1149000 0.2068000 
1 1 1    5    1   60 o   16.670   0.1031   16.600   0.1459   16.730   0.1456 -0.1238000 0.2062000 
1 1 1    5    1   61 o   9.5120   0.1125   9.3270   0.1478   9.6980   0.1695 -0.3712000 0.2249000 
1 1 1    5    1   62 o   37.550   0.1870   37.410   0.2440   37.690   0.2835 -0.2741000 0.3741000 
1 1 1    5    1   63 o   21.470   0.1258   21.580   0.1652   21.350   0.1898 0.2312000 0.2516000 
1 1 1    5    1   64 o   7.6790   0.1320   7.6590   0.2041   7.7000   0.1673 -0.4136000E-01 0.2639000 
1 1 1    5    1   65 o   25.580   0.1692   25.980   0.2659   25.170   0.2092 0.8078000 0.3383000 
1 1 1    5    1   66 o   25.720   0.2180   26.050   0.3817   25.400   0.2107 0.6530000 0.4360000 
1 1 1    5    1   67 o   8.2850   0.1397   8.3400   0.2026   8.2300   0.1923 0.1098000 0.2794000 
1 1 1    5    1   68 o   22.060   0.1316   22.400   0.2017   21.730   0.1690 0.6711000 0.2632000 
1 1 1    5    1   69 o   20.290   0.1446   20.350   0.1647   20.230   0.2377 0.1142000 0.2892000 
1 1 1    5    1   70 o   3.9670   0.3020   4.2970   0.3248   3.6370   0.5091 0.6606000 0.6039000 
1 1 1    5    1   71 o   6.9070   0.1626   6.7850   0.2319   7.0280   0.2279 -0.2427000 0.3252000 
1 1 1    5    1   72 o   12.010   0.1125   12.050   0.1608   11.970   0.1573 0.8038000E-01 0.2250000 
1 1 1    5    1   73 o   6.4750   0.1573   6.3670   0.2252   6.5830   0.2198 -0.2159000 0.3147000 
1 1 1    5    1   74 f   7.4510   0.1429   7.6470   0.1990   7.2560   0.2051 0.3910000 0.2858000 
1 1 1    5    1   75 o   16.490   0.1155   16.570   0.1626   16.420   0.1640 0.1466000 0.2310000 
1 1 1    5    1   76 o   6.2680   0.1712   6.2760   0.2433   6.2590   0.2409 0.1711000E-01 0.3424000 
1 1 1    5    1   77 o   2.0120   0.4453   2.1860   0.6208   1.8380   0.6385 0.3488000 0.8906000 
1 1 1    5    1   78 o   9.3140   0.1493   9.2470   0.2014   9.3800   0.2205 -0.1335000 0.2986000 
1 1 1    5    1   79 f   3.3350   0.3501   3.2290   0.5205   3.4410   0.4685 -0.2123000 0.7003000 
1 1 1    5    1   80 o   17.780   0.1333   17.970   0.2015   17.590   0.1746 0.3815000 0.2666000 
1 1 1    5    1   81 f   10.780   0.1656   10.680   0.2644   10.880   0.1996 -0.2006000 0.3313000 
1 1 1    5    1   82 o   6.8750   0.1983   7.0300   0.2927   6.7210   0.2676 0.3094000 0.3966000 
1 1 1    5    1   83 o   13.190   0.1351   13.010   0.1925   13.370   0.1895 -0.3540000 0.2701000 
1 1 1    5    1   84 o   13.500   0.1449   13.680   0.1913   13.320   0.2177 0.3603000 0.2898000 
1 1 1    5    1   85 o   11.390   0.1484   11.530   0.2082   11.250   0.2115 0.2773000 0.2968000 
1 1 1    5    1   86 o   1.1500   0.3893   1.0920   0.5308   1.2090   0.5697 -0.1176000 0.7786000 
1 1 1    5    1   87 o   12.590   0.1460   12.410   0.2107   12.770   0.2021 -0.3567000 0.2920000 
1 1 1    5    1   88 o   3.0230   0.4797   3.2560   0.6116   2.7910   0.7391 0.4647000 0.9593000 
1 1 1    5    1   89 o   10.250   0.1738   10.490   0.2227   10.010   0.2668 0.4730000 0.3475000 
1 1 1    5    1   90 o   7.5600   0.2482   7.3960   0.3847   7.7240   0.3136 -0.3274000 0.4963000 
1 1 1    5    1   91 o   4.9600   0.3640   5.0220   0.5516   4.8980   0.4751 0.1238000 0.7280000 
1 1 1    5    1   92 o   9.8800   0.1914   9.7410   0.2757   10.020   0.2656 -0.2767000 0.3828000 
1 1 1    5    1   93 o   10.100   0.1864   9.9360   0.2931   10.270   0.2306 -0.3385000 0.3729000 
1 1 1    5    1   94 o   8.1160   0.2224   8.2940   0.3430   7.9380   0.2832 0.3565000 0.4448000 
1 1 1    5    1   95 o   8.4930   0.2691   7.9680   0.3338   9.0180   0.4222 -1.050000 0.5382000 
1 1 1    5    1   96 o   8.5530   0.2714   9.1610   0.2914   7.9450   0.4580 1.216000 0.5428000 
1 1 1    5    1   97 o   6.8880   0.2369   6.9440   0.3530   6.8320   0.3160 0.1124000 0.4737000 
1 1 1    5    1   98 o   4.8590   0.3014   4.9450   0.4202   4.7720   0.4322 0.1723000 0.6028000 
1 1 1    5    1   99 o   9.6560   0.1753   9.8030   0.2484   9.5090   0.2475 0.2938000 0.3507000 
1 1 1    5    1  100 o   10.640   0.1650   10.680   0.2350   10.610   0.2318 0.6445000E-01 0.3301000 
1 1 1    5    1  101 o   5.4370   0.2694   5.2840   0.3897   5.5900   0.3721 -0.3055000 0.5388000 
1 1 1    5    1  102 o   5.6980   0.2544   5.5480   0.3592   5.8480   0.3604 -0.2997000 0.5088000 
1 1 1    5    1  103 o   3.8390   0.3749   4.1090   0.4823   3.5680   0.5741 0.5410000 0.7497000 
1 1 1    5    1  104 f   1.8960   0.5056   1.8910   0.7161   1.9010   0.7140 -0.1023000E-01 1.011000 
1 1 1    5    1  105 o   2.3800   0.5109   2.5540   0.7042   2.2060   0.7403 0.3481000 1.022000 
1 1 1    5    1  106 o   4.8790   0.2974   4.6560   0.4319   5.1010   0.4089 -0.4453000 0.5948000 
1 1 1    5    1  107 o   6.7310   0.2217   6.7250   0.3098   6.7360   0.3172 -0.1039000E-01 0.4434000 
1 1 1    5    1  108 o   1.6820   0.4884   1.8910   0.7251   1.4730   0.6544 0.4181000 0.9767000 
1 1 1    5    1  109 o   3.2630   0.4600   3.3250   0.6623   3.2020   0.6386 0.1227000 0.9200000 
1 1 1    5    1  110 o   2.4910   0.5100   1.9140   0.7713   3.0680   0.6674 -1.153000 1.020000 
1 1 1    5    1  111 o   3.0520   0.5167   3.1250   0.6496   2.9800   0.8035 0.1454000 1.033000 
1 1 1    5    1  112 o   1.8380   0.5289   1.9470   0.7352   1.7280   0.7606 0.2182000 1.058000 
1 1 1    5    1  113 f   3.6490   0.4343   4.0410   0.5066   3.2560   0.7056 0.7850000 0.8686000 
1 1 1    5    1  114 o   5.3630   0.3679   5.8440   0.5527   4.8820   0.4857 0.9620000 0.7358000 
1 1 1    5    1  115 o   3.5540   0.6194   3.6790   1.0010   3.4280   0.7297 0.2503000 1.239000 
1 1 1    5    1  116 o   2.3000   0.5473   2.7970   0.8040   1.8020   0.7428 0.9951000 1.095000 
1 1 1    5    3    0 o   43.650   0.3790   43.650   0.3790   43.650   0.3790 0.000000 0.000000 
1 1 1    5    3    1 o   29.630   0.1854   29.840   0.2639   29.410   0.2604 0.4254000 0.3708000 
1 1 1    5    3    2 o   18.740   0.1759   18.630   0.2488   18.860   0.2487 -0.2321000 0.3518000 
1 1 1    5    3    3 f   64.180   0.3909   64.060   0.5519   64.300   0.5538 -0.2400000 0.7818000 
1 1 1    5    3    4 o   37.830   0.2338   37.870   0.3310   37.780   0.3303 0.8901000E-01 0.4677000 
1 1 1    5    3    5 o   27.770   0.1751   28.130   0.2506   27.400   0.2446 0.7310000 0.3502000 
1 1 1    5    3    6 o   18.980   0.1261   18.950   0.1776   19.000   0.1789 -0.4229000E-01 0.2521000 
1 1 1    5    3    7 o   14.180   0.1020   14.320   0.1444   14.030   0.1442 0.2879000 0.2041000 
1 1 1    5    3    8 o   16.300   0.1127   16.170   0.1577   16.430   0.1609 -0.2667000 0.2253000 
1 1 1    5    3    9 o   28.620   0.2201   28.680   0.3585   28.570   0.2553 0.1099000 0.4402000 
1 1 1    5    3   10 o   17.130   0.1633   16.970   0.2267   17.280   0.2351 -0.3064000 0.3266000 
1 1 1    5    3   11 o   38.830   0.2425   38.950   0.3466   38.700   0.3392 0.2490000 0.4850000 
1 1 1    5    3   12 o   11.430   0.1015   11.450   0.1548   11.420   0.1312 0.3176000E-01 0.2029000 
1 1 1    5    3   13 o   39.880   0.2512   40.010   0.3568   39.760   0.3537 0.2485000 0.5024000 
1 1 1    5    3   14 f   10.710   0.1388   10.950   0.1157   10.470   0.2523 0.4799000 0.2776000 
1 1 1    5    3   15 o   57.020   0.3226   56.490   0.4016   57.550   0.5051 -1.060000 0.6453000 
1 1 1    5    3   16 o   8.0940   0.1002   8.0400   0.1517   8.1480   0.1310 -0.1076000 0.2005000 
1 1 1    5    3   17 o   30.390   0.1631   30.260   0.2301   30.510   0.2312 -0.2522000 0.3262000 
1 1 1    5    3   18 o   41.760   0.2155   41.820   0.3054   41.700   0.3041 0.1284000 0.4310000 
1 1 1    5    3   19 f   13.470   0.1228   13.540   0.1659   13.410   0.1810 0.1289000 0.2455000 
1 1 1    5    3   20 o   8.4640   0.0842   8.6390   0.1007   8.2900   0.1349 0.3495000 0.1684000 
1 1 1    5    3   21 o   29.120   0.1465   29.390   0.1923   28.850   0.2211 0.5391000 0.2931000 
1 1 1    5    3   22 o   47.030   0.2246   46.940   0.2925   47.110   0.3409 -0.1736000 0.4492000 
1 1 1    5    3   23 o   24.840   0.1520   24.820   0.1906   24.860   0.2369 -0.3991000E-01 0.3040000 
1 1 1    5    3   24 o   17.050   0.1118   16.990   0.1275   17.100   0.1836 -0.1071000 0.2235000 
1 1 1    5    3   25 o   5.0630   0.1373   5.0470   0.1981   5.0780   0.1901 -0.3164000E-01 0.2746000 
1 1 1    5    3   26 f   37.700   0.1941   37.860   0.2759   37.530   0.2731 0.3313000 0.3882000 
1 1 1    5    3   27 o   22.150   0.1164   22.140   0.1532   22.160   0.1751 -0.1564000E-01 0.2327000 
1 1 1    5    3   28 o   24.150   0.1163   24.200   0.1642   24.110   0.1648 0.9064000E-01 0.2326000 
1 1 1    5    3   29 o   7.2410   0.0841   7.3370   0.1039   7.1450   0.1323 0.1915000 0.1682000 
1 1 1    5    3   30 o   28.320   0.1323   28.410   0.1871   28.230   0.1871 0.1762000 0.2646000 
1 1 1    5    3   31 o   6.9880   0.0833   7.0070   0.1186   6.9680   0.1169 0.3931000E-01 0.1665000 
1 1 1    5    3   32 o   25.300   0.1305   25.200   0.1954   25.410   0.1728 -0.2116000 0.2609000 
1 1 1    5    3   33 o   36.630   0.1785   36.560   0.2689   36.710   0.2347 -0.1431000 0.3570000 
1 1 1    5    3   34 o   6.5530   0.0887   6.6030   0.1263   6.5030   0.1245 0.1002000 0.1774000 
1 1 1    5    3   35 o   32.820   0.1505   32.730   0.2120   32.910   0.2137 -0.1767000 0.3011000 
1 1 1    5    3   36 o   13.630   0.1049   13.620   0.1482   13.630   0.1484 -0.1903000E-01 0.2097000 
1 1 1    5    3   37 o   5.0630   0.1100   5.1140   0.1493   5.0120   0.1615 0.1020000 0.2200000 
1 1 1    5    3   38 f   11.390   0.1185   11.240   0.1803   11.540   0.1539 -0.3019000 0.2371000 
1 1 1    5    3   39 o   21.420   0.1274   21.240   0.1815   21.600   0.1787 -0.3571000 0.2547000 
1 1 1    5    3   40 o   12.060   0.0846   12.170   0.1196   11.960   0.1198 0.2183000 0.1693000 
1 1 1    5    3   41 o   12.300   0.0915   12.410   0.1194   12.190   0.1387 0.2223000 0.1830000 
1 1 1    5    3   42 o   10.140   0.0948   10.240   0.1295   10.050   0.1385 0.1915000 0.1896000 
1 1 1    5    3   43 o   22.920   0.1511   22.610   0.1823   23.240   0.2411 -0.6304000 0.3022000 
1 1 1    5    3   44 o   20.950   0.1264   20.910   0.1743   20.990   0.1833 -0.7564000E-01 0.2529000 
1 1 1    5    3   45 o   5.8500   0.1046   5.8140   0.1468   5.8860   0.1490 -0.7207000E-01 0.2092000 
1 1 1    5    3   46 o   8.9240   0.1013   8.8940   0.1572   8.9550   0.1279 -0.6160000E-01 0.2026000 
1 1 1    5    3   47 o   19.870   0.1065   20.030   0.1506   19.710   0.1505 0.3129000 0.2129000 
1 1 1    5    3   48 o   4.4930   0.1337   4.3420   0.1902   4.6440   0.1880 -0.3020000 0.2674000 
1 1 1    5    3   49 o   13.930   0.0929   13.830   0.1295   14.020   0.1332 -0.1983000 0.1858000 
1 1 1    5    3   50 o   8.9660   0.0947   8.9190   0.1316   9.0140   0.1362 -0.9472000E-01 0.1894000 
1 1 1    5    3   51 o   12.440   0.0929   12.400   0.1303   12.490   0.1325 -0.8629000E-01 0.1858000 
1 1 1    5    3   52 o   6.2190   0.1150   6.3760   0.1578   6.0620   0.1674 0.3137000 0.2300000 
1 1 1    5    3   53 o   11.800   0.0942   11.840   0.1309   11.770   0.1355 0.6653000E-01 0.1884000 
1 1 1    5    3   54 o   13.130   0.0960   12.990   0.1342   13.270   0.1374 -0.2791000 0.1920000 
1 1 1    5    3   55 o   9.6370   0.0989   9.7260   0.1385   9.5480   0.1413 0.1782000 0.1979000 
1 1 1    5    3   56 o   11.500   0.0977   11.500   0.1367   11.510   0.1396 -0.1350000E-01 0.1954000 
1 1 1    5    3   57 o   17.670   0.1060   17.740   0.1494   17.610   0.1505 0.1331000 0.2121000 
1 1 1    5    3   58 o   26.570   0.1424   26.620   0.1876   26.530   0.2142 0.8156000E-01 0.2848000 
1 1 1    5    3   59 o   8.6040   0.1162   8.7100   0.1552   8.4980   0.1729 0.2121000 0.2324000 
1 1 1    5    3   60 o   21.370   0.1172   21.470   0.1661   21.270   0.1653 0.1922000 0.2343000 
1 1 1    5    3   61 f   23.830   0.1246   23.830   0.1761   23.820   0.1762 0.4423000E-02 0.2491000 
1 1 1    5    3   62 o   25.520   0.1412   25.530   0.2137   25.510   0.1848 0.2183000E-01 0.2825000 
1 1 1    5    3   63 o   23.980   0.1541   24.040   0.2515   23.930   0.1783 0.1098000 0.3083000 
1 1 1    5    3   64 f   22.720   0.1517   23.080   0.2497   22.360   0.1723 0.7218000 0.3034000 
1 1 1    5    3   65 f   5.7250   0.1917   5.7710   0.2981   5.6790   0.2412 0.9167000E-01 0.3835000 
1 1 1    5    3   66 o   2.0920   0.4147   2.1420   0.5880   2.0420   0.5848 0.9962000E-01 0.8293000 
1 1 1    5    3   67 o   10.030   0.1275   10.060   0.1959  10.0000   0.1631 0.5564000E-01 0.2549000 
1 1 1    5    3   68 o   6.1690   0.1615   6.2650   0.2065   6.0720   0.2485 0.1933000 0.3231000 
1 1 1    5    3   69 o   18.900   0.1255   18.770   0.1640   19.030   0.1901 -0.2595000 0.2511000 
1 1 1    5    3   70 o   20.280   0.1396   20.230   0.1912   20.330   0.2035 -0.1027000 0.2792000 
1 1 1    5    3   71 o   33.960   0.1884   34.020   0.2641   33.890   0.2688 0.1286000 0.3769000 
1 1 1    5    3   72 o   24.380   0.1318   24.410   0.1858   24.340   0.1870 0.6704000E-01 0.2636000 
1 1 1    5    3   73 o   10.780   0.1258   10.830   0.1810   10.730   0.1747 0.1032000 0.2516000 
1 1 1    5    3   74 o   9.5090   0.1414   9.4960   0.1815   9.5210   0.2169 -0.2562000E-01 0.2828000 
1 1 1    5    3   75 o   24.310   0.1439   24.370   0.1882   24.250   0.2178 0.1171000 0.2878000 
1 1 1    5    3   76 o   9.3730   0.1398   9.2940   0.1967   9.4520   0.1987 -0.1585000 0.2796000 
1 1 1    5    3   77 o   9.9100   0.1465   9.8180   0.2178  10.0000   0.1960 -0.1834000 0.2930000 
1 1 1    5    3   78 o   2.4000   0.4788   2.4180   0.7047   2.3830   0.6485 0.3499000E-01 0.9576000 
1 1 1    5    3   79 o   6.3410   0.1962   6.2420   0.2827   6.4390   0.2722 -0.1968000 0.3925000 
1 1 1    5    3   80 o   8.1360   0.1663   8.1480   0.2330   8.1240   0.2374 0.2441000E-01 0.3326000 
1 1 1    5    3   81 o   1.8520   0.4292   1.1780   0.5533   2.5250   0.6563 -1.347000 0.8584000 
1 1 1    5    3   82 o   8.6040   0.1701   8.8140   0.2382   8.3940   0.2430 0.4199000 0.3403000 
1 1 1    5    3   83 o   14.820   0.1334   14.780   0.1885   14.860   0.1888 -0.7782000E-01 0.2667000 
1 1 1    5    3   84 o   8.9570   0.1675   9.0920   0.2389   8.8230   0.2349 0.2694000 0.3350000 
1 1 1    5    3   85 o   10.340   0.1734   10.220   0.2486   10.470   0.2419 -0.2541000 0.3469000 
1 1 1    5    3   86 o   10.420   0.1664   10.340   0.2275   10.500   0.2431 -0.1582000 0.3329000 
1 1 1    5    3   87 o   4.5600   0.3486   4.2010   0.4722   4.9190   0.5128 -0.7178000 0.6971000 
1 1 1    5    3   88 f   10.350   0.1682   10.390   0.2341   10.310   0.2415 0.8485000E-01 0.3363000 
1 1 1    5    3   89 o   1.5280   0.4707   1.2530   0.6028   1.8020   0.7231 -0.5490000 0.9414000 
1 1 1    5    3   90 o   15.830   0.1757   15.530   0.2884   16.140   0.2007 -0.6081000 0.3513000 
1 1 1    5    3   91 o   11.910   0.2120   11.960   0.3394   11.860   0.2541 0.9873000E-01 0.4240000 
1 1 1    5    3   92 o   15.460   0.1686   15.430   0.2437   15.490   0.2332 -0.5725000E-01 0.3373000 
1 1 1    5    3   93 f   15.030   0.1705   15.070   0.2424   15.000   0.2397 0.7635000E-01 0.3409000 
1 1 1    5    3   94 o   2.6650   0.5549   2.5840   0.7785   2.7450   0.7910 -0.1616000 1.110000 
1 1 1    5    3   95 o   8.2010   0.2027   8.1940   0.2904   8.2070   0.2830 -0.1253000E-01 0.4055000 
1 1 1    5    3   96 o   3.1170   0.5389   3.4640   0.7060   2.7700   0.8143 0.6946000 1.078000 
1 1 1    5    3   97 o   6.5080   0.2880   6.4770   0.3904   6.5390   0.4236 -0.6150000E-01 0.5761000 
1 1 1    5    3   98 o   2.2390   0.5213   1.8140   0.7285   2.6640   0.7459 -0.8499000 1.043000 
1 1 1    5    3   99 o   4.5790   0.3211   4.5470   0.4595   4.6100   0.4487 -0.6336000E-01 0.6422000 
1 1 1    5    3  100 o   2.6170   0.4990   3.2000   0.6644   2.0340   0.7447 1.166000 0.9980000 
1 1 1    5    3  101 o   7.4310   0.2122   7.5460   0.3011   7.3160   0.2991 0.2302000 0.4244000 
1 1 1    5    3  102 o   6.7000   0.2349   6.9180   0.3210   6.4820   0.3429 0.4365000 0.4697000 
1 1 1    5    3  103 o   5.9080   0.2621   5.5190   0.3923   6.2960   0.3477 -0.7774000 0.5242000 
1 1 1    5    3  104 o   4.9750   0.3034   4.4690   0.4659   5.4800   0.3887 -1.011000 0.6067000 
1 1 1    5    3  105 o   4.7380   0.3123   4.7900   0.4416   4.6860   0.4418 0.1037000 0.6247000 
1 1 1    5    3  106 o   5.5360   0.2968   5.7210   0.4326   5.3500   0.4066 0.3705000 0.5937000 
1 1 1    5    3  108 o   6.3900   0.2831   7.0460   0.3208   5.7340   0.4664 1.312000 0.5661000 
1 1 1    5    3  109 o   2.0170   0.5251   2.3850   0.7546   1.6490   0.7304 0.7365000 1.050000 
1 1 1    5    3  110 o   2.6200   0.5172   2.9060   0.7076   2.3340   0.7546 0.5718000 1.034000 
1 1 1    5    3  111 o   4.2520   0.3810   4.1310   0.5211   4.3740   0.5559 -0.2436000 0.7619000 
1 1 1    5    3  112 o   2.1270   0.5404   2.2930   0.7572   1.9610   0.7714 0.3326000 1.081000 
1 1 1    5    3  113 o   5.2530   0.3094   5.4110   0.4619   5.0960   0.4118 0.3154000 0.6188000 
1 1 1    5    3  114 o   1.4940   0.4760   1.6620   0.7273   1.3270   0.6143 0.3351000 0.9520000 
1 1 1    5    3  115 o   4.3180   0.4524   5.0310   0.4589   3.6060   0.7798 1.426000 0.9048000 
1 1 1    5    5    0 o   29.940   0.2754   29.940   0.2754   29.940   0.2754 0.000000 0.000000 
1 1 1    5    5    1 o   30.930   0.2005   31.030   0.2843   30.840   0.2828 0.1839000 0.4010000 
1 1 1    5    5    2 o   19.620   0.1713   19.710   0.2003   19.540   0.2780 0.1730000 0.3426000 
1 1 1    5    5    3 o   45.830   0.3499   45.880   0.5714   45.770   0.4038 0.1022000 0.6997000 
1 1 1    5    5    4 f   54.580   0.4126   54.480   0.6725   54.680   0.4782 -0.2006000 0.8252000 
1 1 1    5    5    5 o   53.040   0.4011   52.800   0.6526   53.280   0.4664 -0.4835000 0.8021000 
1 1 1    5    5    6 o   54.660   0.3378   54.570   0.4770   54.740   0.4785 -0.1659000 0.6756000 
1 1 1    5    5    7 o   28.040   0.1846   28.120   0.2619   27.960   0.2604 0.1560000 0.3693000 
1 1 1    5    5    8 o   15.400   0.1237   15.530   0.1759   15.280   0.1740 0.2508000 0.2474000 
1 1 1    5    5    9 f   19.500   0.2010   19.420   0.2815   19.590   0.2870 -0.1640000 0.4020000 
1 1 1    5    5   10 o   27.390   0.2260   27.530   0.2687   27.250   0.3636 0.2800000 0.4521000 
1 1 1    5    5   11 o   21.380   0.1777   21.390   0.1817   21.380   0.3053 0.1354000E-01 0.3553000 
1 1 1    5    5   12 o   19.300   0.1696   19.430   0.2006   19.170   0.2736 0.2547000 0.3393000 
1 1 1    5    5   13 o   46.140   0.2901   46.310   0.4093   45.980   0.4113 0.3311000 0.5803000 
1 1 1    5    5   14 o   17.590   0.1388   17.610   0.1906   17.570   0.2017 0.4367000E-01 0.2775000 
1 1 1    5    5   15 o   57.770   0.3581   57.590   0.5031   57.950   0.5099 -0.3516000 0.7163000 
1 1 1    5    5   16 o   16.220   0.1334   15.940   0.1808   16.500   0.1963 -0.5662000 0.2668000 
1 1 1    5    5   17 o   19.670   0.2009   19.710   0.2877   19.620   0.2804 0.9651000E-01 0.4018000 
1 1 1    5    5   18 o   51.540   0.3938   51.610   0.6415   51.470   0.4569 0.1419000 0.7875000 
1 1 1    5    5   19 o   38.580   0.3461   38.640   0.4916   38.530   0.4872 0.1036000 0.6921000 
1 1 1    5    5   20 o   12.520   0.1637   12.550   0.2363   12.480   0.2265 0.6374000E-01 0.3273000 
1 1 1    5    5   21 o   39.490   0.3093   39.570   0.5028   39.420   0.3603 0.1521000 0.6185000 
1 1 1    5    5   22 o   22.220   0.2076   21.820   0.3406   22.610   0.2376 -0.7905000 0.4153000 
1 1 1    5    5   23 o   26.500   0.1691   26.050   0.2585   26.950   0.2182 -0.8959000 0.3383000 
1 1 1    5    5   24 o   14.850   0.1256   14.680   0.1933   15.020   0.1605 -0.3428000 0.2513000 
1 1 1    5    5   25 o   14.080   0.1245   14.030   0.1916   14.140   0.1590 -0.1166000 0.2490000 
1 1 1    5    5   26 o   14.700   0.1346   14.770   0.1956   14.630   0.1850 0.1390000 0.2692000 
1 1 1    5    5   27 f   13.160   0.1515   12.950   0.1893   13.360   0.2365 -0.4045000 0.3029000 
1 1 1    5    5   28 o   7.7610   0.1335   7.7740   0.2079   7.7480   0.1674 0.2537000E-01 0.2669000 
1 1 1    5    5   29 o   3.8760   0.2214   4.2810   0.3503   3.4710   0.2707 0.8103000 0.4427000 
1 1 1    5    5   30 f   32.380   0.1767   32.160   0.2460   32.610   0.2537 -0.4473000 0.3534000 
1 1 1    5    5   31 o   21.170   0.1628   21.300   0.2299   21.040   0.2305 0.2532000 0.3256000 
1 1 1    5    5   32 o   27.440   0.1467   27.210   0.1891   27.680   0.2242 -0.4650000 0.2933000 
1 1 1    5    5   33 o   24.500   0.1814   24.610   0.2531   24.380   0.2599 0.2345000 0.3628000 
1 1 1    5    5   34 o   16.990   0.1337   16.920   0.1665   17.070   0.2092 -0.1534000 0.2674000 
1 1 1    5    5   35 o   31.800   0.2177   31.310   0.3071   32.290   0.3086 -0.9779000 0.4354000 
1 1 1    5    5   36 o   13.440   0.1292   13.500   0.1649   13.370   0.1990 0.1302000 0.2584000 
1 1 1    5    5   37 o   14.540   0.1346   14.670   0.1658   14.410   0.2120 0.2576000 0.2691000 
1 1 1    5    5   38 o   7.7300   0.1382   7.6180   0.1383   7.8410   0.2393 -0.2238000 0.2764000 
1 1 1    5    5   39 o   15.100   0.1329   15.190   0.1526   15.000   0.2177 0.1971000 0.2659000 
1 1 1    5    5   40 o   10.050   0.1310   9.9560   0.1440   10.150   0.2188 -0.1912000 0.2619000 
1 1 1    5    5   41 o   10.440   0.1106   10.350   0.1451   10.530   0.1670 -0.1835000 0.2212000 
1 1 1    5    5   42 o   7.7160   0.1151   7.7720   0.1410   7.6610   0.1820 0.1105000 0.2302000 
1 1 1    5    5   43 o   17.570   0.1060   17.510   0.1479   17.630   0.1518 -0.1242000 0.2120000 
1 1 1    5    5   44 o   22.010   0.1181   22.050   0.1661   21.970   0.1679 0.7975000E-01 0.2362000 
1 1 1    5    5   45 o   21.130   0.1159   21.170   0.1629   21.100   0.1649 0.7139000E-01 0.2317000 
1 1 1    5    5   46 f   7.2280   0.1116   7.1060   0.1536   7.3510   0.1621 -0.2458000 0.2233000 
1 1 1    5    5   47 o   26.470   0.1340   26.530   0.1891   26.410   0.1898 0.1198000 0.2679000 
1 1 1    5    5   48 o   9.4480   0.1042   9.4740   0.1400   9.4210   0.1544 0.5336000E-01 0.2084000 
1 1 1    5    5   49 o   15.860   0.1146   16.060   0.1462   15.670   0.1765 0.3906000 0.2292000 
1 1 1    5    5   50 o   21.960   0.1195   21.940   0.1679   21.980   0.1701 -0.3769000E-01 0.2390000 
1 1 1    5    5   51 o   1.8260   0.2978   2.5190   0.3495   1.1320   0.4822 1.387000 0.5955000 
1 1 1    5    5   52 o   22.340   0.1296   22.300   0.1708   22.380   0.1951 -0.8631000E-01 0.2593000 
1 1 1    5    5   53 o   11.780   0.1146   11.770   0.1589   11.800   0.1651 -0.2886000E-01 0.2291000 
1 1 1    5    5   54 o   23.890   0.1282   23.960   0.1788   23.820   0.1838 0.1424000 0.2565000 
1 1 1    5    5   55 o   22.620   0.1237   22.450   0.1729   22.790   0.1768 -0.3417000 0.2473000 
1 1 1    5    5   56 o   25.720   0.1336   25.720   0.1882   25.720   0.1895 -0.2357000E-02 0.2671000 
1 1 1    5    5   57 o   16.410   0.1183   16.500   0.1763   16.310   0.1577 0.1974000 0.2365000 
1 1 1    5    5   58 o   16.320   0.1180   16.280   0.1760   16.370   0.1573 -0.9064000E-01 0.2361000 
1 1 1    5    5   59 o   9.2500   0.1245   8.9430   0.1863   9.5570   0.1654 -0.6145000 0.2491000 
1 1 1    5    5   60 o   21.020   0.1213   21.180   0.1708   20.850   0.1723 0.3291000 0.2426000 
1 1 1    5    5   61 o   14.890   0.1164   14.780   0.1712   15.010   0.1577 -0.2267000 0.2328000 
1 1 1    5    5   62 o   16.480   0.1204   16.600   0.1789   16.370   0.1611 0.2278000 0.2407000 
1 1 1    5    5   63 o   13.710   0.1218   13.630   0.1540   13.780   0.1888 -0.1541000 0.2436000 
1 1 1    5    5   64 f   32.150   0.1811   32.080   0.2528   32.220   0.2594 -0.1362000 0.3623000 
1 1 1    5    5   65 f   25.930   0.1813   26.230   0.2314   25.640   0.2791 0.5968000 0.3626000 
1 1 1    5    5   66 o   28.480   0.1705   28.360   0.2410   28.610   0.2412 -0.2473000 0.3410000 
1 1 1    5    5   67 o   24.090   0.1437   24.050   0.1856   24.120   0.2195 -0.7058000E-01 0.2875000 
1 1 1    5    5   68 o   14.460   0.1217   14.550   0.1788   14.370   0.1652 0.1741000 0.2434000 
1 1 1    5    5   69 o   8.7020   0.1432   8.8580   0.2014   8.5460   0.2036 0.3116000 0.2864000 
1 1 1    5    5   70 o   15.920   0.1355   15.970   0.1839   15.870   0.1992 0.9660000E-01 0.2711000 
1 1 1    5    5   71 o   20.830   0.1596   20.670   0.1761   20.990   0.2662 -0.3236000 0.3191000 
1 1 1    5    5   72 o   10.360   0.1439   10.260   0.1832   10.460   0.2219 -0.1998000 0.2877000 
1 1 1    5    5   73 o   7.5460   0.1563   7.5070   0.2160   7.5840   0.2259 -0.7748000E-01 0.3125000 
1 1 1    5    5   74 o   12.380   0.1335   12.460   0.1922   12.290   0.1855 0.1707000 0.2671000 
1 1 1    5    5   75 o   26.890   0.1457   26.890   0.2048   26.890   0.2073 -0.2695000E-02 0.2914000 
1 1 1    5    5   76 o   2.2870   0.4742   2.4010   0.6560   2.1740   0.6849 0.2268000 0.9484000 
1 1 1    5    5   77 o   4.1710   0.2897   4.3370   0.3823   4.0050   0.4355 0.3319000 0.5795000 
1 1 1    5    5   78 o   11.570   0.1403   11.400   0.1979   11.740   0.1988 -0.3426000 0.2805000 
1 1 1    5    5   79 o   10.770   0.1464   10.700   0.2053   10.840   0.2088 -0.1430000 0.2928000 
1 1 1    5    5   80 o   14.480   0.1360   14.750   0.1889   14.200   0.1956 0.5521000 0.2719000 
1 1 1    5    5   81 o   7.1900   0.2082   7.1500   0.2742   7.2310   0.3135 -0.8099000E-01 0.4165000 
1 1 1    5    5   82 o   14.050   0.1456   14.080   0.1944   14.020   0.2168 0.6672000E-01 0.2912000 
1 1 1    5    5   83 o   8.2220   0.1965   7.8010   0.2691   8.6430   0.2864 -0.8425000 0.3930000 
1 1 1    5    5   84 o   8.2520   0.1909   8.6550   0.2569   7.8480   0.2826 0.8074000 0.3819000 
1 1 1    5    5   85 o   2.4430   0.5251   2.3460   0.7433   2.5400   0.7419 -0.1934000 1.050000 
1 1 1    5    5   86 o   8.2220   0.2185   7.9050   0.3394   8.5390   0.2752 -0.6334000 0.4370000 
1 1 1    5    5   87 o   8.5790   0.2289   8.6260   0.3626   8.5320   0.2796 0.9411000E-01 0.4579000 
1 1 1    5    5   88 o   8.1640   0.2116   8.1510   0.3135   8.1770   0.2842 -0.2572000E-01 0.4232000 
1 1 1    5    5   89 f   14.500   0.1499   14.600   0.2083   14.410   0.2157 0.1924000 0.2998000 
1 1 1    5    5   90 o   2.8300   0.6009   2.4130   0.7602   3.2470   0.9309 -0.8347000 1.202000 
1 1 1    5    5   91 o   2.6380   0.6077   2.1800   0.7836   3.0970   0.9292 -0.9170000 1.215000 
1 1 1    5    5   92 o   13.470   0.1851   13.380   0.2620   13.550   0.2617 -0.1702000 0.3703000 
1 1 1    5    5   93 o   4.8630   0.3538   5.1160   0.5200   4.6100   0.4800 0.5060000 0.7077000 
1 1 1    5    5   94 o   1.3250   0.4393   1.2230   0.5879   1.4260   0.6529 -0.2032000 0.8785000 
1 1 1    5    5   95 o   8.7700   0.2112   8.9590   0.3095   8.5810   0.2876 0.3780000 0.4225000 
1 1 1    5    5   96 o   3.4380   0.5317   3.8670   0.6577   3.0100   0.8355 0.8576000 1.063000 
1 1 1    5    5   97 o   1.9540   0.5488   2.1520   0.7815   1.7550   0.7708 0.3962000 1.098000 
1 1 1    5    5   98 o   3.8190   0.4542   3.7410   0.5934   3.8970   0.6879 -0.1560000 0.9085000 
1 1 1    5    5   99 f   5.3300   0.2861   5.6170   0.3899   5.0440   0.4188 0.5728000 0.5722000 
1 1 1    5    5  100 o   4.9110   0.3139   4.9240   0.4506   4.8970   0.4372 0.2729000E-01 0.6278000 
1 1 1    5    5  101 o   11.940   0.1646   12.100   0.2313   11.770   0.2343 0.3287000 0.3292000 
1 1 1    5    5  102 o   4.0580   0.3829   3.8100   0.5812   4.3070   0.4987 -0.4968000 0.7658000 
1 1 1    5    5  103 o   3.1690   0.5063   2.7130   0.8198   3.6260   0.5944 -0.9132000 1.013000 
1 1 1    5    5  104 o   2.2760   0.4860   1.5040   0.6918   3.0480   0.6827 -1.544000 0.9720000 
1 1 1    5    5  105 o   1.2950   0.4385   1.1020   0.5399   1.4890   0.6912 -0.3868000 0.8770000 
1 1 1    5    5  106 o   6.5230   0.2711   6.5250   0.3522   6.5210   0.4121 0.3919000E-02 0.5421000 
1 1 1    5    5  107 o   1.6420   0.4963   1.5880   0.6914   1.6960   0.7121 -0.1083000 0.9925000 
1 1 1    5    5  108 f   1.7040   0.4994   1.9880   0.7514   1.4200   0.6579 0.5676000 0.9988000 
1 1 1    5    5  109 o   2.4530   0.5534   2.0990   0.7637   2.8070   0.8011 -0.7073000 1.107000 
1 1 1    5    5  110 o   2.2900   0.5277   2.7200   0.7528   1.8600   0.7399 0.8600000 1.055000 
1 1 1    5    5  111 o   7.4660   0.2345   7.5710   0.3475   7.3610   0.3151 0.2104000 0.4691000 
1 1 1    5    5  112 o   3.7550   0.5102   3.3780   0.8886   4.1330   0.5017 -0.7548000 1.020000 
1 1 1    5    5  113 o   5.5290   0.3275   5.3260   0.5353   5.7320   0.3776 -0.4057000 0.6551000 
1 1 1    5    5  114 o   2.6820   0.5397   2.6710   0.7799   2.6920   0.7462 -0.2109000E-01 1.079000 
1 1 1    5    7    0 o   25.200   0.3642   25.200   0.3642   25.200   0.3642 0.000000 0.000000 
1 1 1    5    7    1 o   84.960   0.7373   84.150   1.0330   85.770   1.0520 -1.612000 1.475000 
1 1 1    5    7    2 f   32.130   0.2659   31.850   0.3023   32.400   0.4376 -0.5464000 0.5319000 
1 1 1    5    7    3 o   31.290   0.2106   31.140   0.2965   31.430   0.2993 -0.2899000 0.4213000 
1 1 1    5    7    4 o   23.450   0.2426   23.350   0.3465   23.560   0.3395 -0.2069000 0.4851000 
1 1 1    5    7    5 o   72.250   0.4455   72.550   0.6326   71.950   0.6274 0.5919000 0.8909000 
1 1 1    5    7    6 o   39.470   0.3608   39.150   0.5085   39.800   0.5120 -0.6460000 0.7216000 
1 1 1    5    7    7 o   62.680   0.4758   62.730   0.5512   62.640   0.7758 0.9230000E-01 0.9517000 
1 1 1    5    7    8 o   9.1650   0.1624   9.2450   0.2031   9.0850   0.2536 0.1595000 0.3249000 
1 1 1    5    7    9 o   14.380   0.1581   14.510   0.1702   14.240   0.2665 0.2739000 0.3162000 
1 1 1    5    7   10 o   42.680   0.3157   42.480   0.3180   42.870   0.5454 -0.3863000 0.6313000 
1 1 1    5    7   11 o   23.570   0.1964   23.860   0.2064   23.280   0.3343 0.5851000 0.3929000 
1 1 1    5    7   12 o   20.770   0.1826   20.900   0.1930   20.640   0.3099 0.2617000 0.3651000 
1 1 1    5    7   13 o   22.860   0.1605   22.880   0.2025   22.840   0.2490 0.4042000E-01 0.3210000 
1 1 1    5    7   14 o   36.550   0.2221   36.490   0.2800   36.600   0.3447 -0.1130000 0.4441000 
1 1 1    5    7   15 o   13.630   0.1336   13.580   0.1686   13.690   0.2073 -0.1082000 0.2671000 
1 1 1    5    7   16 f   24.300   0.1658   24.440   0.2096   24.170   0.2569 0.2641000 0.3316000 
1 1 1    5    7   17 o   25.680   0.1714   25.690   0.2166   25.660   0.2658 0.2520000E-01 0.3429000 
1 1 1    5    7   18 o   38.600   0.2556   38.680   0.3628   38.530   0.3601 0.1530000 0.5112000 
1 1 1    5    7   19 o   18.210   0.1599   18.350   0.2295   18.060   0.2225 0.2856000 0.3197000 
1 1 1    5    7   20 o   32.450   0.2234   32.580   0.3179   32.310   0.3139 0.2688000 0.4467000 
1 1 1    5    7   21 o   25.200   0.1881   25.110   0.2667   25.290   0.2652 -0.1757000 0.3761000 
1 1 1    5    7   22 o   14.860   0.1511   14.750   0.2148   14.970   0.2127 -0.2217000 0.3023000 
1 1 1    5    7   23 o   16.860   0.1572   16.720   0.2237   16.990   0.2209 -0.2712000 0.3144000 
1 1 1    5    7   24 o   16.460   0.1566   16.550   0.2241   16.380   0.2190 0.1659000 0.3133000 
1 1 1    5    7   25 o   20.110   0.1676   20.110   0.2383   20.110   0.2357 0.6172000E-02 0.3351000 
1 1 1    5    7   26 o   14.400   0.1513   14.750   0.2171   14.060   0.2109 0.6859000 0.3027000 
1 1 1    5    7   27 o   28.110   0.2032   28.240   0.2887   27.980   0.2862 0.2668000 0.4065000 
1 1 1    5    7   28 o   21.690   0.1747   21.930   0.2501   21.450   0.2439 0.4741000 0.3493000 
1 1 1    5    7   29 o   20.670   0.2379   21.050   0.3628   20.290   0.3079 0.7684000 0.4759000 
1 1 1    5    7   30 o   13.060   0.2159   13.050   0.3431   13.070   0.2622 -0.1719000E-01 0.4318000 
1 1 1    5    7   31 o   15.170   0.1581   15.360   0.2254   14.980   0.2218 0.3759000 0.3162000 
1 1 1    5    7   32 o   24.460   0.2110   24.410   0.3614   24.510   0.2179 -0.9342000E-01 0.4220000 
1 1 1    5    7   33 o   9.1140   0.1536   9.0090   0.2422   9.2180   0.1890 -0.2085000 0.3072000 
1 1 1    5    7   34 o   12.700   0.1663   12.840   0.2249   12.570   0.2451 0.2688000 0.3326000 
1 1 1    5    7   35 o   9.0140   0.1812   9.0950   0.2378   8.9340   0.2736 0.1606000 0.3625000 
1 1 1    5    7   36 o   3.3570   0.2958   3.2380   0.4721   3.4770   0.3567 -0.2388000 0.5917000 
1 1 1    5    7   37 o   18.180   0.1532   17.910   0.2368   18.450   0.1943 -0.5371000 0.3063000 
1 1 1    5    7   38 o   7.6120   0.1696   7.3390   0.2773   7.8850   0.1952 -0.5460000 0.3391000 
1 1 1    5    7   39 f   10.150   0.1598   10.250   0.2373   10.050   0.2139 0.2060000 0.3195000 
1 1 1    5    7   40 o   13.810   0.1264   13.680   0.1740   13.930   0.1834 -0.2432000 0.2528000 
1 1 1    5    7   41 o   6.1670   0.1627   6.1520   0.2249   6.1820   0.2351 -0.2926000E-01 0.3254000 
1 1 1    5    7   42 o   13.160   0.1269   13.220   0.1725   13.110   0.1862 0.1129000 0.2538000 
1 1 1    5    7   43 o   7.5970   0.1515   7.5850   0.1932   7.6100   0.2333 -0.2427000E-01 0.3029000 
1 1 1    5    7   44 o   11.550   0.1359   11.540   0.1736   11.570   0.2092 -0.2511000E-01 0.2718000 
1 1 1    5    7   45 o   22.040   0.1584   22.220   0.2016   21.870   0.2445 0.3472000 0.3169000 
1 1 1    5    7   46 f   15.060   0.1286   14.900   0.1749   15.230   0.1886 -0.3308000 0.2572000 
1 1 1    5    7   47 o   5.9220   0.1665   5.6800   0.2294   6.1640   0.2412 -0.4846000 0.3329000 
1 1 1    5    7   48 o   14.810   0.1290   14.650   0.1758   14.970   0.1889 -0.3201000 0.2581000 
1 1 1    5    7   49 o   20.880   0.1430   20.920   0.2000   20.840   0.2045 0.8533000E-01 0.2861000 
1 1 1    5    7   50 o   13.780   0.1301   13.660   0.1803   13.890   0.1877 -0.2292000 0.2602000 
1 1 1    5    7   51 o   7.5550   0.1558   7.6880   0.2062   7.4230   0.2337 0.2654000 0.3117000 
1 1 1    5    7   52 o   10.320   0.1319   10.190   0.1681   10.450   0.2034 -0.2568000 0.2638000 
1 1 1    5    7   53 o   28.720   0.1610   28.630   0.2086   28.800   0.2452 -0.1721000 0.3219000 
1 1 1    5    7   54 o   8.2850   0.1770   8.2790   0.1823   8.2910   0.3035 -0.1157000E-01 0.3541000 
1 1 1    5    7   55 o   20.570   0.1354   20.480   0.1739   20.660   0.2076 -0.1818000 0.2708000 
1 1 1    5    7   56 o   16.250   0.1276   16.190   0.1647   16.300   0.1949 -0.1099000 0.2552000 
1 1 1    5    7   57 o   1.5410   0.4029   1.0680   0.4932   2.0150   0.6373 -0.9475000 0.8059000 
1 1 1    5    7   58 o   33.290   0.1899   33.610   0.2684   32.980   0.2688 0.6246000 0.3798000 
1 1 1    5    7   59 o   11.830   0.1384   11.800   0.1876   11.860   0.2036 -0.6243000E-01 0.2769000 
1 1 1    5    7   60 o   9.6100   0.1371   9.7600   0.1988   9.4600   0.1888 0.3007000 0.2741000 
1 1 1    5    7   61 f   10.270   0.1405   10.280   0.1749   10.250   0.2198 0.3538000E-01 0.2809000 
1 1 1    5    7   62 o   12.750   0.1610   12.940   0.1680   12.560   0.2747 0.3863000 0.3220000 
1 1 1    5    7   63 o   17.170   0.1494   17.220   0.2113   17.120   0.2113 0.1061000 0.2988000 
1 1 1    5    7   64 o   32.200   0.1779   32.330   0.2708   32.060   0.2308 0.2680000 0.3558000 
1 1 1    5    7   65 o   6.0270   0.2116   6.0860   0.2467   5.9680   0.3437 0.1185000 0.4231000 
1 1 1    5    7   66 o   48.640   0.2407   48.960   0.3632   48.330   0.3159 0.6309000 0.4814000 
1 1 1    5    7   67 o   8.6670   0.1563   8.6100   0.2183   8.7240   0.2236 -0.1144000 0.3125000 
1 1 1    5    7   68 o   18.790   0.1606   18.860   0.1788   18.710   0.2669 0.1461000 0.3212000 
1 1 1    5    7   69 o   25.790   0.1557   25.940   0.2013   25.640   0.2377 0.2982000 0.3115000 
1 1 1    5    7   70 o   20.050   0.1389   20.010   0.2026   20.080   0.1902 -0.7105000E-01 0.2779000 
1 1 1    5    7   71 o   18.410   0.1383   18.410   0.2013   18.410   0.1898 0.6262000E-02 0.2767000 
1 1 1    5    7   72 o   10.750   0.1424   10.810   0.1934   10.700   0.2091 0.1134000 0.2849000 
1 1 1    5    7   73 o   9.6450   0.1508   9.5460   0.2049   9.7430   0.2212 -0.1975000 0.3015000 
1 1 1    5    7   74 o   4.4610   0.2743   4.4830   0.3700   4.4400   0.4051 0.4325000E-01 0.5486000 
1 1 1    5    7   75 o   23.380   0.1425   23.240   0.1980   23.530   0.2049 -0.2858000 0.2849000 
1 1 1    5    7   76 o   10.800   0.1562   10.550   0.2098   11.040   0.2315 -0.4887000 0.3124000 
1 1 1    5    7   77 o   7.4980   0.2011   7.4800   0.2646   7.5160   0.3030 -0.3557000E-01 0.4022000 
1 1 1    5    7   78 o   1.9740   0.4969   2.2190   0.7007   1.7280   0.7048 0.4914000 0.9939000 
1 1 1    5    7   79 o   13.870   0.1432   13.750   0.1978   13.990   0.2071 -0.2412000 0.2864000 
1 1 1    5    7   80 o   7.5170   0.2050   7.5510   0.2789   7.4840   0.3005 0.6738000E-01 0.4100000 
1 1 1    5    7   81 o   8.0940   0.2126   7.9920   0.3153   8.1950   0.2854 -0.2026000 0.4253000 
1 1 1    5    7   82 o   8.3310   0.2100   8.2170   0.3145   8.4440   0.2782 -0.2266000 0.4199000 
1 1 1    5    7   83 o   15.340   0.1477   15.540   0.2049   15.140   0.2126 0.3982000 0.2953000 
1 1 1    5    7   84 o   12.460   0.1651   12.710   0.2368   12.220   0.2301 0.4908000 0.3302000 
1 1 1    5    7   85 o   12.540   0.1632   12.860   0.2348   12.230   0.2267 0.6299000 0.3264000 
1 1 1    5    7   86 o   8.6060   0.2032   8.5540   0.2854   8.6590   0.2894 -0.1054000 0.4065000 
1 1 1    5    7   87 o   5.9320   0.2691   6.0020   0.3601   5.8620   0.3999 0.1403000 0.5381000 
1 1 1    5    7   88 o   9.8280   0.1985   9.5380   0.2558   10.120   0.3036 -0.5804000 0.3970000 
1 1 1    5    7   89 f   2.9850   0.6187   2.7000   0.7420   3.2700   0.9903 -0.5701000 1.237000 
1 1 1    5    7   90 o   9.8470   0.2058   9.7290   0.2563   9.9650   0.3222 -0.2352000 0.4117000 
1 1 1    5    7   91 o   8.0530   0.2637   8.3010   0.4193   7.8040   0.3199 0.4968000 0.5274000 
1 1 1    5    7   92 o   4.3550   0.4524   4.2840   0.7437   4.4270   0.5155 -0.1436000 0.9049000 
1 1 1    5    7   93 o   13.050   0.1851   13.130   0.2499   12.960   0.2731 0.1680000 0.3702000 
1 1 1    5    7   94 o   4.4120   0.4204   3.6710   0.6628   5.1530   0.5173 -1.482000 0.8408000 
1 1 1    5    7   95 o   7.1590   0.2457   7.3700   0.3389   6.9490   0.3559 0.4204000 0.4914000 
1 1 1    5    7   96 o   2.1550   0.5602   2.1700   0.7514   2.1390   0.8311 0.3117000E-01 1.120000 
1 1 1    5    7   97 o   7.2840   0.2505   7.4570   0.3097   7.1120   0.3938 0.3451000 0.5010000 
1 1 1    5    7   98 o   7.3050   0.2292   7.1880   0.3258   7.4220   0.3225 -0.2345000 0.4584000 
1 1 1    5    7   99 o   5.8840   0.2765   6.4320   0.3529   5.3350   0.4259 1.097000 0.5531000 
1 1 1    5    7  100 o   1.8710   0.5268   1.5620   0.7039   2.1810   0.7839 -0.6191000 1.054000 
1 1 1    5    7  101 o   1.4820   0.4698   1.4610   0.6590   1.5030   0.6698 -0.4261000E-01 0.9396000 
1 1 1    5    7  102 o   3.5930   0.4690   3.7940   0.5605   3.3920   0.7522 0.4023000 0.9381000 
1 1 1    5    7  103 f   3.5220   0.5221   3.7070   0.5801   3.3380   0.8682 0.3684000 1.044000 
1 1 1    5    7  104 o   3.6180   0.4386   3.4250   0.6125   3.8110   0.6279 -0.3864000 0.8771000 
1 1 1    5    7  105 o   3.7290   0.4231   3.5680   0.6030   3.8890   0.5936 -0.3210000 0.8461000 
1 1 1    5    7  106 o   1.8330   0.5144   2.0690   0.7665   1.5970   0.6863 0.4719000 1.029000 
1 1 1    5    7  107 o   2.2130   0.5253   2.6310   0.7573   1.7950   0.7280 0.8359000 1.051000 
1 1 1    5    7  108 o   5.3620   0.3498   5.1970   0.5808   5.5270   0.3901 -0.3303000 0.6997000 
1 1 1    5    7  109 o   4.2490   0.4114   4.6790   0.6263   3.8180   0.5336 0.8614000 0.8228000 
1 1 1    5    7  110 o   3.1890   0.4858   3.2940   0.7119   3.0840   0.6612 0.2109000 0.9716000 
1 1 1    5    7  111 o   2.9150   0.4978   3.5610   0.6414   2.2680   0.7615 1.293000 0.9956000 
1 1 1    5    7  112 o   2.7290   0.5085   2.2930   0.7805   3.1660   0.6519 -0.8734000 1.017000 
1 1 1    5    7  113 o   3.0650   0.5167   2.4890   0.7942   3.6410   0.6612 -1.152000 1.033000 
1 1 1    5    9    0 o   25.360   0.2727   25.360   0.2727   25.360   0.2727 0.000000 0.000000 
1 1 1    5    9    1 o   43.320   0.2835   43.550   0.4027   43.090   0.3991 0.4615000 0.5670000 
1 1 1    5    9    2 o   44.790   0.3579   44.550   0.5837   45.030   0.4143 -0.4771000 0.7158000 
1 1 1    5    9    3 o   11.870   0.2020   11.800   0.3338   11.940   0.2277 -0.1408000 0.4041000 
1 1 1    5    9    4 o   36.670   0.2474   36.550   0.3493   36.790   0.3505 -0.2410000 0.4949000 
1 1 1    5    9    5 o   39.250   0.3170   39.630   0.3727   38.870   0.5130 0.7590000 0.6341000 
1 1 1    5    9    6 o   25.940   0.2335   26.120   0.2774   25.750   0.3758 0.3706000 0.4671000 
1 1 1    5    9    7 o   40.180   0.2435   40.420   0.3124   39.930   0.3735 0.4906000 0.4869000 
1 1 1    5    9    8 o   6.0480   0.2000   5.9280   0.2717   6.1690   0.2937 -0.2405000 0.4001000 
1 1 1    5    9    9 o   42.850   0.2568   43.200   0.3299   42.500   0.3937 0.6976000 0.5136000 
1 1 1    5    9   10 o   16.050   0.1495   15.910   0.1938   16.200   0.2277 -0.2854000 0.2990000 
1 1 1    5    9   11 o   13.620   0.1468   13.730   0.1916   13.510   0.2224 0.2156000 0.2935000 
1 1 1    5    9   12 o   19.170   0.1554   19.190   0.2023   19.150   0.2360 0.4275000E-01 0.3109000 
1 1 1    5    9   13 o   12.390   0.1530   12.620   0.1977   12.160   0.2337 0.4629000 0.3061000 
1 1 1    5    9   14 o   18.960   0.1605   19.070   0.2020   18.850   0.2495 0.2212000 0.3210000 
1 1 1    5    9   15 o   30.310   0.2013   30.590   0.2553   30.020   0.3112 0.5757000 0.4025000 
1 1 1    5    9   16 o   15.310   0.1532   15.080   0.1925   15.550   0.2383 -0.4754000 0.3063000 
1 1 1    5    9   17 o   8.7350   0.1735   8.6240   0.2281   8.8470   0.2615 -0.2229000 0.3470000 
1 1 1    5    9   18 o   9.6710   0.1644   9.8550   0.2134   9.4860   0.2501 0.3692000 0.3288000 
1 1 1    5    9   19 o   12.880   0.1556   12.810   0.2002   12.950   0.2382 -0.1409000 0.3111000 
1 1 1    5    9   20 o   11.100   0.2011   10.830   0.2636   11.370   0.3038 -0.5410000 0.4022000 
1 1 1    5    9   21 o   25.880   0.2038   25.930   0.2901   25.840   0.2862 0.8630000E-01 0.4076000 
1 1 1    5    9   22 o   6.0120   0.3166   5.6160   0.5570   6.4080   0.3011 -0.7920000 0.6332000 
1 1 1    5    9   23 f   15.480   0.2215   15.640   0.3720   15.310   0.2405 0.3305000 0.4429000 
1 1 1    5    9   24 o   5.2710   0.3557   5.5690   0.6182   4.9720   0.3519 0.5975000 0.7113000 
1 1 1    5    9   25 o   9.1520   0.1863   9.0690   0.2691   9.2360   0.2576 -0.1670000 0.3725000 
1 1 1    5    9   26 f   6.1100   0.2387   5.7910   0.3640   6.4290   0.3090 -0.6383000 0.4775000 
1 1 1    5    9   27 o   14.040   0.2447   13.780   0.2463   14.310   0.4228 -0.5363000 0.4894000 
1 1 1    5    9   28 o   15.470   0.2487   15.870   0.2529   15.070   0.4282 0.8067000 0.4973000 
1 1 1    5    9   29 o   18.360   0.2545   18.360   0.2545  ?   ?       ?      ? 
1 1 1    5    9   30 o   15.940   0.1974   16.010   0.2546   15.870   0.3017 0.1381000 0.3947000 
1 1 1    5    9   31 o   16.620   0.2016   16.640   0.2574   16.600   0.3103 0.3867000E-01 0.4032000 
1 1 1    5    9   32 o   14.740   0.1954   15.230   0.2555   14.250   0.2957 0.9824000 0.3907000 
1 1 1    5    9   33 o   15.760   0.1970   15.770   0.2535   15.750   0.3017 0.2560000E-01 0.3940000 
1 1 1    5    9   34 o   6.7890   0.2263   6.8520   0.3313   6.7260   0.3085 0.1264000 0.4527000 
1 1 1    5    9   35 o   14.520   0.2091   14.630   0.3388   14.420   0.2451 0.2145000 0.4182000 
1 1 1    5    9   36 o   11.270   0.2162   11.230   0.3494   11.320   0.2545 -0.8318000E-01 0.4323000 
1 1 1    5    9   37 o   15.200   0.1787   14.960   0.2550   15.440   0.2506 -0.4721000 0.3575000 
1 1 1    5    9   38 o   8.9130   0.2310   8.7950   0.3761   9.0300   0.2684 -0.2343000 0.4621000 
1 1 1    5    9   39 o   11.290   0.2138   11.380   0.3445   11.190   0.2531 0.1942000 0.4275000 
1 1 1    5    9   40 o   18.280   0.2181   18.260   0.3515   18.290   0.2584 -0.3215000E-01 0.4362000 
1 1 1    5    9   41 o   14.130   0.2007   13.860   0.3453   14.400   0.2048 -0.5459000 0.4014000 
1 1 1    5    9   42 o   15.670   0.1641   15.710   0.2571   15.620   0.2039 0.8895000E-01 0.3282000 
1 1 1    5    9   43 o   9.8680   0.1766   10.190   0.2792   9.5490   0.2163 0.6376000 0.3532000 
1 1 1    5    9   44 o   14.990   0.1656   15.180   0.2608   14.790   0.2041 0.3959000 0.3311000 
1 1 1    5    9   45 o   17.770   0.1857   17.890   0.2652   17.640   0.2601 0.2507000 0.3715000 
1 1 1    5    9   46 o   25.200   0.2052   25.100   0.2905   25.300   0.2900 -0.2027000 0.4105000 
1 1 1    5    9   47 f   25.550   0.1677   25.560   0.2351   25.540   0.2391 0.2312000E-01 0.3353000 
1 1 1    5    9   48 o   15.580   0.1456   15.490   0.2027   15.680   0.2090 -0.1949000 0.2912000 
1 1 1    5    9   49 o   16.330   0.1459   16.130   0.2028   16.530   0.2100 -0.4005000 0.2919000 
1 1 1    5    9   50 f   16.820   0.1468   16.910   0.2037   16.730   0.2116 0.1724000 0.2937000 
1 1 1    5    9   51 o   25.370   0.1666   25.460   0.2328   25.280   0.2383 0.1808000 0.3331000 
1 1 1    5    9   52 o   1.6920   0.4580   1.4760   0.6213   1.9080   0.6731 -0.4314000 0.9160000 
1 1 1    5    9   53 o   13.420   0.1637   13.330   0.2427   13.500   0.2199 -0.1653000 0.3274000 
1 1 1    5    9   54 o   20.610   0.1700   20.780   0.2578   20.440   0.2216 0.3352000 0.3400000 
1 1 1    5    9   55 o   22.110   0.1581   22.030   0.2192   22.190   0.2280 -0.1515000 0.3163000 
1 1 1    5    9   56 o   15.140   0.1652   15.070   0.2016   15.210   0.2618 -0.1398000 0.3304000 
1 1 1    5    9   57 o   10.680   0.2786   10.130   0.2185   11.230   0.5126 -1.099000 0.5573000 
1 1 1    5    9   58 o   14.980   0.2676   14.930   0.2667   15.030   0.4640 -0.1033000 0.5352000 
1 1 1    5    9   59 o   8.8040   0.2473   9.0400   0.3255   8.5670   0.3723 0.4738000 0.4945000 
1 1 1    5    9   60 f   18.340   0.1754   18.230   0.2729   18.440   0.2202 -0.2056000 0.3507000 
1 1 1    5    9   61 o   8.1530   0.1864   8.1130   0.2604   8.1940   0.2667 -0.8127000E-01 0.3727000 
1 1 1    5    9   62 o   15.830   0.1508   15.930   0.2074   15.730   0.2190 0.2003000 0.3016000 
1 1 1    5    9   63 o   38.810   0.2191   38.920   0.3069   38.710   0.3127 0.2146000 0.4381000 
1 1 1    5    9   64 o   17.840   0.1739   17.800   0.2105   17.870   0.2770 -0.7587000E-01 0.3479000 
1 1 1    5    9   65 f   6.5040   0.2591   6.8680   0.2897   6.1390   0.4297 0.7296000 0.5183000 
1 1 1    5    9   66 o   10.300   0.1750   10.150   0.2367   10.440   0.2578 -0.2940000 0.3500000 
1 1 1    5    9   67 o   11.650   0.1635   11.660   0.2165   11.640   0.2451 0.2648000E-01 0.3270000 
1 1 1    5    9   68 o   6.6700   0.2296   6.4130   0.3162   6.9270   0.3331 -0.5142000 0.4592000 
1 1 1    5    9   69 o   10.710   0.1753   10.680   0.2069   10.740   0.2829 -0.6571000E-01 0.3505000 
1 1 1    5    9   70 o   9.4640   0.1925   9.4330   0.2318   9.4950   0.3075 -0.6160000E-01 0.3850000 
1 1 1    5    9   71 f   13.470   0.1676   13.170   0.2046   13.770   0.2655 -0.5998000 0.3352000 
1 1 1    5    9   72 o   1.7830   0.5022   1.4850   0.6401   2.0820   0.7741 -0.5969000 1.004000 
1 1 1    5    9   73 o   10.970   0.1748   11.230   0.2162   10.720   0.2746 0.5159000 0.3495000 
1 1 1    5    9   74 o   1.8800   0.5317   1.5820   0.6970   2.1780   0.8031 -0.5960000 1.063000 
1 1 1    5    9   75 o   3.4990   0.4770   4.2010   0.5543   2.7970   0.7766 1.404000 0.9541000 
1 1 1    5    9   76 o   14.300   0.1732   14.210   0.2389   14.400   0.2508 -0.1864000 0.3464000 
1 1 1    5    9   77 o   7.0900   0.2428   7.1500   0.3068   7.0300   0.3765 0.1202000 0.4857000 
1 1 1    5    9   78 o   8.7080   0.2146   8.7670   0.2669   8.6490   0.3361 0.1179000 0.4292000 
1 1 1    5    9   79 o   7.0110   0.2530   6.6680   0.3397   7.3530   0.3751 -0.6848000 0.5061000 
1 1 1    5    9   80 o   14.050   0.1787   14.160   0.2404   13.940   0.2645 0.2275000 0.3574000 
1 1 1    5    9   81 o   20.110   0.1712   20.400   0.2346   19.820   0.2495 0.5836000 0.3424000 
1 1 1    5    9   82 o   6.0410   0.2964   5.8220   0.3799   6.2610   0.4552 -0.4385000 0.5929000 
1 1 1    5    9   83 o   4.7770   0.3201   4.9800   0.4311   4.5730   0.4732 0.4064000 0.6401000 
1 1 1    5    9   84 f   3.6260   0.4430   3.5050   0.6245   3.7470   0.6285 -0.2420000 0.8860000 
1 1 1    5    9   85 o   1.6590   0.4998   1.9140   0.7466   1.4050   0.6647 0.5093000 0.9996000 
1 1 1    5    9   86 o   3.6600   0.5704   3.8980   0.5750   3.4210   0.9853 0.4767000 1.141000 
1 1 1    5    9   87 o   10.780   0.2027   11.210   0.2465   10.360   0.3218 0.8497000 0.4054000 
1 1 1    5    9   88 o   6.3020   0.3190   6.6020   0.3614   6.0030   0.5258 0.5989000 0.6380000 
1 1 1    5    9   89 o   9.3870   0.2346   9.1400   0.3688   9.6340   0.2899 -0.4940000 0.4691000 
1 1 1    5    9   90 o   18.500   0.1761   18.550   0.2714   18.450   0.2244 0.1005000 0.3521000 
1 1 1    5    9   91 o   8.5570   0.2231   8.5210   0.3278   8.5940   0.3029 -0.7269000E-01 0.4463000 
1 1 1    5    9   92 o   3.0050   0.5292   2.8620   0.7742   3.1470   0.7216 -0.2856000 1.058000 
1 1 1    5    9   93 o   7.8180   0.2241   8.2080   0.2923   7.4270   0.3397 0.7810000 0.4482000 
1 1 1    5    9   94 o   5.4110   0.3385   5.3400   0.4410   5.4830   0.5137 -0.1426000 0.6771000 
1 1 1    5    9   95 o   2.7240   0.5726   2.8640   0.7820   2.5840   0.8366 0.2791000 1.145000 
1 1 1    5    9   96 o   2.8940   0.5980   3.1290   0.8386   2.6590   0.8527 0.4698000 1.196000 
1 1 1    5    9   97 o   5.1070   0.3881   5.1690   0.5353   5.0450   0.5620 0.1242000 0.7762000 
1 1 1    5    9   98 f   1.5330   0.4857   1.4980   0.6678   1.5670   0.7053 -0.6886000E-01 0.9713000 
1 1 1    5    9   99 o   5.6580   0.3259   5.3920   0.4160   5.9230   0.5019 -0.5307000 0.6519000 
1 1 1    5    9  100 o   4.9950   0.3368   5.0000   0.4444   4.9900   0.5061 0.1047000E-01 0.6735000 
1 1 1    5    9  101 o   2.6120   0.5345   2.6440   0.7554   2.5800   0.7564 0.6408000E-01 1.069000 
1 1 1    5    9  102 f   3.1370   0.4820   2.9930   0.6968   3.2810   0.6661 -0.2882000 0.9640000 
1 1 1    5    9  103 o   7.3680   0.2502   7.2450   0.3951   7.4910   0.3072 -0.2459000 0.5004000 
1 1 1    5    9  104 o   1.8790   0.5366   1.8070   0.7695   1.9500   0.7482 -0.1434000 1.073000 
1 1 1    5    9  105 o   8.4610   0.2366   8.2640   0.3855   8.6580   0.2744 -0.3936000 0.4732000 
1 1 1    5    9  106 o   1.6220   0.4774   2.0270   0.7593   1.2170   0.5787 0.8107000 0.9547000 
1 1 1    5    9  107 o   5.3200   0.2908   5.4590   0.4130   5.1810   0.4095 0.2780000 0.5816000 
1 1 1    5    9  108 o   2.7120   0.4927   3.4550   0.6348   1.9680   0.7537 1.486000 0.9854000 
1 1 1    5    9  109 o   2.0020   0.4975   2.5970   0.7564   1.4070   0.6464 1.190000 0.9950000 
1 1 1    5    9  110 o   1.4830   0.4713   1.4790   0.6618   1.4860   0.6711 -0.6796000E-02 0.9425000 
1 1 1    5    9  111 o   1.8720   0.5198   1.3960   0.6472   2.3470   0.8136 -0.9509000 1.040000 
1 1 1    5   11    0 o   12.790   0.2696   12.790   0.2696   12.790   0.2696 0.000000 0.000000 
1 1 1    5   11    1 o   32.880   0.3360   32.880   0.3360  ?   ?       ?      ? 
1 1 1    5   11    2 o   31.960   0.2839   32.060   0.3301   31.860   0.4619 0.2080000 0.5677000 
1 1 1    5   11    3 o   4.6860   0.4401   4.4130   0.7577   4.9580   0.4478 -0.5452000 0.8801000 
1 1 1    5   11    4 o   15.140   0.1785   15.270   0.2527   15.010   0.2521 0.2603000 0.3569000 
1 1 1    5   11    5 o   28.750   0.2021   28.840   0.2600   28.670   0.3095 0.1684000 0.4042000 
1 1 1    5   11    6 o   18.760   0.1740   18.630   0.2259   18.900   0.2647 -0.2701000 0.3480000 
1 1 1    5   11    7 o   15.590   0.1907   15.740   0.2802   15.440   0.2587 0.2955000 0.3814000 
1 1 1    5   11    8 o   10.440   0.1790   10.630   0.2342   10.250   0.2708 0.3765000 0.3580000 
1 1 1    5   11    9 o   11.270   0.1745   11.280   0.2339   11.260   0.2590 0.1662000E-01 0.3490000 
1 1 1    5   11   10 o   13.640   0.1690   13.450   0.2179   13.820   0.2583 -0.3678000 0.3380000 
1 1 1    5   11   11 f   13.450   0.1874   13.620   0.2724   13.270   0.2576 0.3505000 0.3749000 
1 1 1    5   11   12 o   9.3110   0.2110   9.4600   0.3145   9.1610   0.2814 0.2996000 0.4220000 
1 1 1    5   11   13 o   25.820   0.2519   25.860   0.3054   25.790   0.4006 0.6087000E-01 0.5037000 
1 1 1    5   11   14 o   9.4310   0.2213   9.3410   0.3082   9.5220   0.3177 -0.1815000 0.4426000 
1 1 1    5   11   15 o   5.5360   0.2658   5.5050   0.3627   5.5670   0.3887 -0.6196000E-01 0.5317000 
1 1 1    5   11   16 o   14.970   0.1979   15.240   0.2225   14.690   0.3274 0.5522000 0.3959000 
1 1 1    5   11   17 o   16.410   0.1859   16.500   0.2607   16.320   0.2651 0.1763000 0.3718000 
1 1 1    5   11   18 o   5.6160   0.4712   5.9780   0.3882   5.2540   0.8588 0.7241000 0.9424000 
1 1 1    5   11   19 o   16.570   0.2595   16.660   0.2597   16.480   0.4494 0.1794000 0.5190000 
1 1 1    5   11   20 o   7.3360   0.3767   7.9700   0.3104   6.7020   0.6864 1.268000 0.7533000 
1 1 1    5   11   21 f   7.4280   0.3312   7.0420   0.3324   7.8150   0.5730 -0.7729000 0.6624000 
1 1 1    5   11   22 o   8.0190   0.2913   8.3930   0.4813   7.6460   0.3282 0.7469000 0.5826000 
1 1 1    5   11   23 o   6.1230   0.3344   5.9800   0.5643   6.2660   0.3591 -0.2858000 0.6689000 
1 1 1    5   11   24 o   14.110   0.2337   13.990   0.3814   14.240   0.2701 -0.2490000 0.4673000 
1 1 1    5   11   25 o   5.9160   0.3100   5.7930   0.4769   6.0380   0.3961 -0.2453000 0.6199000 
1 1 1    5   11   26 o   26.590   0.2217   26.150   0.3150   27.020   0.3119 -0.8658000 0.4433000 
1 1 1    5   11   27 o   7.4040   0.2576   7.2690   0.3909   7.5390   0.3355 -0.2706000 0.5151000 
1 1 1    5   11   28 o   9.7510   0.2200   9.4500   0.3211   10.050   0.3006 -0.6029000 0.4399000 
1 1 1    5   11   29 o   4.2180   0.4083   4.3410   0.6049   4.0950   0.5486 0.2459000 0.8167000 
1 1 1    5   11   30 o   3.8250   0.4524   4.5300   0.5882   3.1210   0.6875 1.410000 0.9047000 
1 1 1    5   11   31 o   9.6240   0.2252   9.4100   0.3400   9.8380   0.2953 -0.4284000 0.4503000 
1 1 1    5   11   32 o   8.0900   0.2444   7.9590   0.3620   8.2220   0.3284 -0.2629000 0.4888000 
1 1 1    5   11   33 f   10.400   0.2160   10.200   0.3186   10.610   0.2919 -0.4045000 0.4321000 
1 1 1    5   11   34 o   9.5470   0.2298   9.9520   0.3338   9.1430   0.3158 0.8098000 0.4595000 
1 1 1    5   11   35 o   17.350   0.3054   17.850   0.2896   16.850   0.5378 0.9979000 0.6108000 
1 1 1    5   11   36 o   20.120   0.2284   20.130   0.2936   20.120   0.3498 0.8791000E-02 0.4567000 
1 1 1    5   11   37 o   5.5500   0.3338   4.9980   0.5441   6.1020   0.3868 -1.104000 0.6676000 
1 1 1    5   11   38 o   6.0680   0.3668   5.7690   0.6331   6.3660   0.3705 -0.5976000 0.7336000 
1 1 1    5   11   39 o   19.890   0.2437   19.910   0.3995   19.880   0.2790 0.2785000E-01 0.4873000 
1 1 1    5   11   40 o   12.880   0.2072   12.790   0.3041   12.980   0.2814 -0.1902000 0.4143000 
1 1 1    5   11   41 o   8.9900   0.2362   8.6820   0.3595   9.2970   0.3065 -0.6146000 0.4724000 
1 1 1    5   11   42 o   11.230   0.2182   11.290   0.3190   11.180   0.2979 0.1063000 0.4365000 
1 1 1    5   11   43 o   22.050   0.2087   21.950   0.2985   22.150   0.2918 -0.1991000 0.4175000 
1 1 1    5   11   44 o   16.030   0.2027   16.050   0.2938   16.010   0.2795 0.4389000E-01 0.4055000 
1 1 1    5   11   45 o   29.110   0.2324   29.010   0.3299   29.220   0.3273 -0.2121000 0.4647000 
1 1 1    5   11   46 o   25.200   0.2221   25.390   0.3191   25.010   0.3091 0.3799000 0.4442000 
1 1 1    5   11   47 o   25.020   0.2679   25.060   0.4410   24.990   0.3043 0.6483000E-01 0.5358000 
1 1 1    5   11   48 f   7.6880   0.3437   7.1210   0.5963   8.2550   0.3419 -1.134000 0.6874000 
1 1 1    5   11   49 o   12.830   0.1958   12.940   0.3132   12.720   0.2352 0.2119000 0.3917000 
1 1 1    5   11   50 o   6.6880   0.3056   6.1970   0.4806   7.1790   0.3775 -0.9824000 0.6111000 
1 1 1    5   11   51 o   17.400   0.2069   17.350   0.2957   17.450   0.2893 -0.1020000 0.4137000 
1 1 1    5   11   52 o   19.800   0.2952   20.040   0.2983   19.570   0.5094 0.4720000 0.5903000 
1 1 1    5   11   53 o   12.580   0.2353   11.840   0.3264   13.320   0.3389 -1.478000 0.4705000 
1 1 1    5   11   54 o   13.400   0.1975   13.630   0.3092   13.170   0.2458 0.4653000 0.3949000 
1 1 1    5   11   55 o   21.230   0.1678   21.070   0.2327   21.390   0.2418 -0.3176000 0.3356000 
1 1 1    5   11   56 o   11.140   0.1791   10.840   0.2506   11.450   0.2559 -0.6119000 0.3582000 
1 1 1    5   11   57 o   5.4810   0.2878   5.8390   0.3722   5.1230   0.4391 0.7162000 0.5756000 
1 1 1    5   11   58 o   4.9090   0.3142   4.6230   0.4592   5.1950   0.4289 -0.5721000 0.6283000 
1 1 1    5   11   59 o   2.9660   0.4808   3.3500   0.5892   2.5820   0.7599 0.7679000 0.9615000 
1 1 1    5   11   60 o   16.910   0.1769   16.580   0.2295   17.230   0.2691 -0.6468000 0.3537000 
1 1 1    5   11   61 o   9.9840   0.2421   10.270   0.2659   9.7020   0.4046 0.5643000 0.4842000 
1 1 1    5   11   62 f   13.900   0.1841   13.750   0.2392   14.050   0.2799 -0.3038000 0.3682000 
1 1 1    5   11   63 o   18.970   0.1787   18.930   0.2325   19.010   0.2715 -0.7981000E-01 0.3575000 
1 1 1    5   11   64 o   13.310   0.1787   13.310   0.2450   13.310   0.2601 -0.2595000E-02 0.3574000 
1 1 1    5   11   65 o   19.040   0.1735   18.920   0.2405   19.170   0.2502 -0.2523000 0.3471000 
1 1 1    5   11   66 o   14.380   0.1976   14.330   0.2985   14.440   0.2591 -0.1071000 0.3953000 
1 1 1    5   11   67 o   24.920   0.2008   25.020   0.3047   24.810   0.2616 0.2096000 0.4016000 
1 1 1    5   11   68 o   1.9030   0.5485   2.3990   0.8733   1.4080   0.6639 0.9909000 1.097000 
1 1 1    5   11   69 f   11.460   0.1989   11.630   0.2743   11.290   0.2883 0.3398000 0.3979000 
1 1 1    5   11   70 o   20.870   0.2027   20.980   0.2434   20.770   0.3242 0.2162000 0.4054000 
1 1 1    5   11   71 o   6.1350   0.3126   5.9520   0.4499   6.3180   0.4341 -0.3657000 0.6252000 
1 1 1    5   11   72 o   16.020   0.1799   15.970   0.2477   16.080   0.2608 -0.1150000 0.3597000 
1 1 1    5   11   73 o   2.4230   0.6004   2.4800   0.8435   2.3650   0.8548 0.1144000 1.201000 
1 1 1    5   11   74 o   11.690   0.2064   12.100   0.2722   11.290   0.3104 0.8102000 0.4129000 
1 1 1    5   11   75 o   6.8520   0.3223   7.3670   0.4365   6.3380   0.4742 1.028000 0.6445000 
1 1 1    5   11   76 o   9.7300   0.2442   10.240   0.3493   9.2170   0.3415 1.027000 0.4885000 
1 1 1    5   11   77 o   10.150   0.2400   10.010   0.3585   10.280   0.3192 -0.2719000 0.4801000 
1 1 1    5   11   78 o   6.0220   0.3245   5.8420   0.4554   6.2020   0.4623 -0.3606000 0.6489000 
1 1 1    5   11   79 o   12.880   0.1997   12.990   0.2767   12.780   0.2880 0.2111000 0.3994000 
1 1 1    5   11   80 o   14.520   0.2258   14.520   0.2638   14.510   0.3665 0.1064000E-01 0.4516000 
1 1 1    5   11   81 o   6.2980   0.3903   6.2820   0.4428   6.3140   0.6428 -0.3254000E-01 0.7806000 
1 1 1    5   11   82 o   4.1680   0.4904   3.6430   0.7409   4.6930   0.6428 -1.050000 0.9808000 
1 1 1    5   11   83 f   7.7640   0.3360   8.4360   0.3615   7.0930   0.5666 1.342000 0.6721000 
1 1 1    5   11   84 o   6.3020   0.3816   6.1780   0.4592   6.4250   0.6095 -0.2462000 0.7632000 
1 1 1    5   11   85 o   8.4350   0.3153   8.3150   0.5068   8.5550   0.3750 -0.2407000 0.6305000 
1 1 1    5   11   86 o   6.1380   0.4006   6.2980   0.6376   5.9780   0.4851 0.3191000 0.8012000 
1 1 1    5   11   87 o   6.3860   0.4304   5.6150   0.7461   7.1580   0.4295 -1.543000 0.8609000 
1 1 1    5   11   88 o   6.0320   0.3354   5.6520   0.4790   6.4110   0.4697 -0.7589000 0.6709000 
1 1 1    5   11   89 o   11.460   0.2103   11.590   0.2871   11.330   0.3075 0.2570000 0.4207000 
1 1 1    5   11   90 o   6.9390   0.2920   6.8430   0.3960   7.0360   0.4292 -0.1926000 0.5840000 
1 1 1    5   11   91 o  10.0000   0.2268   10.240   0.3024   9.7640   0.3381 0.4808000 0.4536000 
1 1 1    5   11   92 o   7.8950   0.2726   7.8010   0.3603   7.9880   0.4093 -0.1871000 0.5453000 
1 1 1    5   11   93 o   2.4200   0.6609   2.6720   0.9955   2.1680   0.8695 0.5038000 1.322000 
1 1 1    5   11   94 o   3.7160   0.6167   3.5760   0.9463   3.8560   0.7911 -0.2802000 1.233000 
1 1 1    5   11   95 o   4.2840   0.4109   4.2940   0.5081   4.2740   0.6458 0.1959000E-01 0.8217000 
1 1 1    5   11   96 o   4.5980   0.3811   4.5820   0.4952   4.6150   0.5794 -0.3291000E-01 0.7622000 
1 1 1    5   11   97 o   7.2150   0.3006   6.6970   0.4505   7.7320   0.3981 -1.035000 0.6012000 
1 1 1    5   11   98 f   2.1500   0.5777   2.6130   0.8831   1.6860   0.7452 0.9264000 1.155000 
1 1 1    5   11   99 o   2.1360   0.5807   2.1170   0.8198   2.1550   0.8225 -0.3741000E-01 1.161000 
1 1 1    5   11  100 o   3.8590   0.5057   4.0030   0.5411   3.7140   0.8545 0.2892000 1.011000 
1 1 1    5   11  101 o   2.8030   0.5564   3.1660   0.7234   2.4410   0.8456 0.7245000 1.113000 
1 1 1    5   11  102 f   2.2810   0.4842   3.1820   0.7137   1.3800   0.6545 1.803000 0.9683000 
1 1 1    5   11  103 o   2.7530   0.5507   3.3330   0.7048   2.1720   0.8464 1.161000 1.101000 
1 1 1    5   11  104 o   2.3010   0.5280   2.8340   0.7230   1.7680   0.7697 1.066000 1.056000 
1 1 1    5   11  105 o   2.4140   0.5726   2.3140   0.7663   2.5140   0.8510 -0.2000000 1.145000 
1 1 1    5   11  106 o   2.3920   0.6029   2.1860   0.7506   2.5990   0.9436 -0.4129000 1.206000 
1 1 1    5   11  107 o   4.6840   0.4235   4.8570   0.4462   4.5100   0.7199 0.3471000 0.8470000 
1 1 1    5   11  108 o   3.0600   0.5431   2.9720   0.7163   3.1470   0.8164 -0.1751000 1.086000 
1 1 1    5   13    0 o   6.1580   0.4370   6.1580   0.4370   6.1580   0.4370 0.000000 0.000000 
1 1 1    5   13    1 o   6.9130   0.2993   7.1700   0.4346   6.6570   0.4117 0.5125000 0.5986000 
1 1 1    5   13    2 o   11.760   0.2674   11.690   0.4242   11.820   0.3255 -0.1295000 0.5347000 
1 1 1    5   13    3 o   6.1320   0.3420   6.1120   0.3859   6.1520   0.5648 -0.4048000E-01 0.6841000 
1 1 1    5   13    4 o   8.8080   0.3061   8.8080   0.3061  ?   ?       ?      ? 
1 1 1    5   13    5 o   8.4860   0.3143   8.4860   0.3143  ?   ?       ?      ? 
1 1 1    5   13    6 o   20.590   0.2475   20.590   0.2475  ?   ?       ?      ? 
1 1 1    5   13    7 o   14.190   0.2545   14.190   0.2545  ?   ?       ?      ? 
1 1 1    5   13    8 o   14.760   0.2513   14.760   0.2513  ?   ?       ?      ? 
1 1 1    5   13    9 o   3.9400   0.5293   4.0480   0.6100   3.8330   0.8652 0.2144000 1.059000 
1 1 1    5   13   10 o   15.020   0.2358   15.060   0.2525   14.990   0.3983 0.6819000E-01 0.4716000 
1 1 1    5   13   11 o   17.570   0.1953   17.570   0.2543   17.570   0.2966 0.1598000E-02 0.3907000 
1 1 1    5   13   12 o   18.950   0.2312   19.060   0.2534   18.840   0.3869 0.2203000 0.4625000 
1 1 1    5   13   13 o   9.5130   0.2561   9.4190   0.2966   9.6080   0.4176 -0.1894000 0.5122000 
1 1 1    5   13   14 o   2.8840   0.5577   2.6540   0.7723   3.1140   0.8049 -0.4598000 1.115000 
1 1 1    5   13   15 o   9.9090   0.2235   9.6520   0.2978   10.170   0.3334 -0.5133000 0.4470000 
1 1 1    5   13   16 o   20.880   0.1984   20.740   0.2514   21.010   0.3070 -0.2703000 0.3968000 
1 1 1    5   13   17 o   11.660   0.2079   11.150   0.2730   12.170   0.3135 -1.018000 0.4157000 
1 1 1    5   13   18 o   9.8780   0.2260   9.9070   0.2993   9.8490   0.3387 0.5791000E-01 0.4520000 
1 1 1    5   13   19 o   7.5380   0.2670   7.4030   0.3497   7.6730   0.4037 -0.2701000 0.5341000 
1 1 1    5   13   20 o   3.1880   0.5184   3.7870   0.6153   2.5880   0.8344 1.199000 1.037000 
1 1 1    5   13   21 o   21.620   0.1990   21.720   0.2529   21.510   0.3073 0.2103000 0.3980000 
1 1 1    5   13   22 o   3.9080   0.4717   4.4630   0.5272   3.3530   0.7823 1.111000 0.9434000 
1 1 1    5   13   23 o   18.150   0.1959   18.110   0.2474   18.190   0.3039 -0.7770000E-01 0.3919000 
1 1 1    5   13   24 o   15.350   0.2206   15.430   0.3168   15.260   0.3069 0.1667000 0.4411000 
1 1 1    5   13   25 o   13.980   0.2236   14.050   0.3202   13.920   0.3121 0.1368000 0.4472000 
1 1 1    5   13   26 o   6.1970   0.3804   5.5050   0.6316   6.8890   0.4240 -1.384000 0.7608000 
1 1 1    5   13   27 o   7.3780   0.3017   7.7060   0.4309   7.0500   0.4225 0.6563000 0.6035000 
1 1 1    5   13   28 o   9.4240   0.2656   9.4330   0.3966   9.4150   0.3535 0.1834000E-01 0.5313000 
1 1 1    5   13   29 o   16.120   0.2182   16.040   0.3146   16.200   0.3025 -0.1577000 0.4365000 
1 1 1    5   13   30 o   16.300   0.2200   16.360   0.3233   16.250   0.2986 0.1125000 0.4401000 
1 1 1    5   13   31 o   29.350   0.2445   29.420   0.3504   29.270   0.3412 0.1475000 0.4890000 
1 1 1    5   13   32 o   13.490   0.2274   13.580   0.3320   13.390   0.3110 0.1926000 0.4549000 
1 1 1    5   13   33 o   5.1930   0.3931   5.4650   0.5636   4.9210   0.5480 0.5432000 0.7861000 
1 1 1    5   13   34 o   7.9250   0.3062   7.7760   0.4751   8.0740   0.3864 -0.2982000 0.6124000 
1 1 1    5   13   35 o   6.3150   0.3674   6.2060   0.5810   6.4240   0.4500 -0.2182000 0.7349000 
1 1 1    5   13   36 f   13.980   0.2289   14.380   0.3291   13.580   0.3182 0.7976000 0.4578000 
1 1 1    5   13   37 o   23.690   0.2274   23.950   0.3267   23.430   0.3164 0.5190000 0.4548000 
1 1 1    5   13   38 o   8.3560   0.2933   7.9830   0.4434   8.7290   0.3842 -0.7463000 0.5866000 
1 1 1    5   13   39 o   22.320   0.3059   22.160   0.4674   22.480   0.3948 -0.3218000 0.6118000 
1 1 1    5   13   40 o   13.200   0.3009   12.850   0.5090   13.560   0.3210 -0.7005000 0.6018000 
1 1 1    5   13   41 o   30.340   0.3511  ?   ?    30.340   0.3511      ?      ? 
1 1 1    5   13   42 o   10.570   0.3392   10.360   0.5789   10.780   0.3535 -0.4206000 0.6783000 
1 1 1    5   13   43 o   4.6070   0.4953   4.2650   0.7979   4.9480   0.5869 -0.6831000 0.9905000 
1 1 1    5   13   44 o   11.750   0.2481   11.680   0.3648   11.810   0.3363 -0.1353000 0.4961000 
1 1 1    5   13   45 o   16.740   0.3285   16.650   0.3272   16.820   0.5696 -0.1769000 0.6569000 
1 1 1    5   13   46 o   16.570   0.3245   16.720   0.3383   16.430   0.5538 0.2906000 0.6489000 
1 1 1    5   13   47 o   26.460   0.2427   26.470   0.3438   26.450   0.3427 0.1865000E-01 0.4854000 
1 1 1    5   13   48 o   1.5720   0.5207   1.6860   0.7815   1.4570   0.6884 0.2289000 1.041000 
1 1 1    5   13   49 o   7.0210   0.3679   6.6390   0.5436   7.4040   0.4958 -0.7658000 0.7357000 
1 1 1    5   13   50 o   8.3610   0.3244   8.0890   0.4641   8.6320   0.4535 -0.5428000 0.6489000 
1 1 1    5   13   51 o   14.750   0.2624   14.440   0.3515   15.050   0.3897 -0.6124000 0.5248000 
1 1 1    5   13   52 o   29.790   0.2879   30.180   0.3601   29.400   0.4493 0.7862000 0.5758000 
1 1 1    5   13   53 o   7.8490   0.3329   7.9860   0.4960   7.7110   0.4442 0.2750000 0.6658000 
1 1 1    5   13   54 o   16.430   0.2336   16.510   0.3390   16.350   0.3214 0.1583000 0.4672000 
1 1 1    5   13   55 o   17.390   0.2331   17.080   0.3409   17.700   0.3180 -0.6210000 0.4662000 
1 1 1    5   13   56 o   7.2320   0.4594   6.9440   0.7972   7.5190   0.4570 -0.5757000 0.9189000 
1 1 1    5   13   57 o   19.070   0.2895   18.820   0.4770   19.320   0.3283 -0.4968000 0.5791000 
1 1 1    5   13   58 o   10.540   0.3666   9.9720   0.6330   11.100   0.3702 -1.128000 0.7333000 
1 1 1    5   13   59 o   9.0960   0.3873   8.9630   0.6989   9.2300   0.3337 -0.2667000 0.7745000 
1 1 1    5   13   60 o   6.2500   0.4058   5.6790   0.7012   6.8200   0.4086 -1.142000 0.8116000 
1 1 1    5   13   61 o   6.6240   0.3838   6.6510   0.6266   6.5970   0.4433 0.5408000E-01 0.7675000 
1 1 1    5   13   62 o   11.070   0.2648   11.130   0.4244   11.000   0.3169 0.1323000 0.5297000 
1 1 1    5   13   63 o   8.9110   0.2482   8.9110   0.3380   8.9120   0.3636 -0.1572000E-02 0.4964000 
1 1 1    5   13   64 o   22.980   0.1893   22.890   0.2638   23.070   0.2717 -0.1732000 0.3787000 
1 1 1    5   13   65 o   5.0040   0.4273   5.5420   0.5145   4.4650   0.6823 1.077000 0.8546000 
1 1 1    5   13   66 o   10.420   0.2300   10.400   0.3212   10.440   0.3293 -0.3920000E-01 0.4599000 
1 1 1    5   13   67 o   20.320   0.1904   20.210   0.2682   20.420   0.2703 -0.2089000 0.3808000 
1 1 1    5   13   68 o   10.340   0.2389   10.260   0.3344   10.420   0.3412 -0.1553000 0.4777000 
1 1 1    5   13   69 o   6.6330   0.3359   6.4570   0.4804   6.8080   0.4695 -0.3509000 0.6718000 
1 1 1    5   13   70 o   3.1060   0.6423   3.6300   0.9054   2.5810   0.9114 1.049000 1.285000 
1 1 1    5   13   71 o   3.7450   0.5932   3.8620   0.8305   3.6290   0.8472 0.2330000 1.186000 
1 1 1    5   13   72 o   8.4670   0.2805   8.4780   0.4048   8.4550   0.3884 0.2286000E-01 0.5610000 
1 1 1    5   13   73 o   5.5240   0.3853   5.5180   0.5411   5.5310   0.5486 -0.1318000E-01 0.7705000 
1 1 1    5   13   74 o   8.0450   0.2949   8.3450   0.4072   7.7460   0.4267 0.5994000 0.5898000 
1 1 1    5   13   75 o   9.5950   0.3145   9.2230   0.3863   9.9670   0.4963 -0.7439000 0.6289000 
1 1 1    5   13   76 o   2.9470   0.7038   2.5130   0.9225   3.3800   1.0630 -0.8667000 1.408000 
1 1 1    5   13   77 o   8.4440   0.2774   8.5200   0.3732   8.3670   0.4104 0.1526000 0.5547000 
1 1 1    5   13   78 o   5.8060   0.4425   5.6950   0.5545   5.9170   0.6898 -0.2222000 0.8850000 
1 1 1    5   13   79 o   8.9040   0.3083   8.9810   0.3734   8.8280   0.4906 0.1532000 0.6165000 
1 1 1    5   13   80 o   4.9360   0.6087   5.1450   0.8576   4.7280   0.8640 0.4176000 1.217000 
1 1 1    5   13   81 o   6.0880   0.4492   6.3160   0.7259   5.8610   0.5294 0.4553000 0.8985000 
1 1 1    5   13   82 o   3.3300   0.6951   3.3720   1.0950   3.2890   0.8566 0.8332000E-01 1.390000 
1 1 1    5   13   83 o   5.2600   0.4193   5.0140   0.6432   5.5070   0.5382 -0.4925000 0.8387000 
1 1 1    5   13   84 o   4.2260   0.5131   4.7390   0.6207   3.7130   0.8171 1.025000 1.026000 
1 1 1    5   13   85 o   4.1600   0.5190   3.8300   0.7229   4.4900   0.7450 -0.6600000 1.038000 
1 1 1    5   13   86 o   6.5830   0.3503   6.6740   0.4554   6.4910   0.5325 0.1830000 0.7007000 
1 1 1    5   13   87 o   2.0520   0.5780   1.4260   0.6773   2.6780   0.9368 -1.252000 1.156000 
1 1 1    5   13   88 o   3.0570   0.5982   2.9790   0.8599   3.1350   0.8319 -0.1562000 1.196000 
1 1 1    5   13   89 f   5.1280   0.3859   4.7890   0.5859   5.4670   0.5023 -0.6780000 0.7718000 
1 1 1    5   13   90 o   2.8660   0.6972   2.5320   1.1480   3.2010   0.7913 -0.6693000 1.394000 
1 1 1    5   13   91 o   11.360   0.2543   11.180   0.3658   11.530   0.3533 -0.3570000 0.5086000 
1 1 1    5   13   92 o   2.3400   0.5837   3.0480   0.9085   1.6320   0.7332 1.416000 1.167000 
1 1 1    5   13   93 o   3.3300   0.5646   3.0850   0.8167   3.5750   0.7796 -0.4893000 1.129000 
1 1 1    5   13   94 o   3.0910   0.5748   3.2730   0.7672   2.9090   0.8561 0.3642000 1.150000 
1 1 1    5   13   95 o   2.5590   0.5848   2.0180   0.8161   3.1000   0.8377 -1.082000 1.170000 
1 1 1    5   13   96 o   2.7070   0.6028   2.8890   0.8503   2.5250   0.8545 0.3638000 1.206000 
1 1 1    5   13   97 o   1.9660   0.5621   1.6510   0.7503   2.2810   0.8371 -0.6296000 1.124000 
1 1 1    5   13   98 o   2.1840   0.5776   1.7350   0.7729   2.6330   0.8586 -0.8981000 1.155000 
1 1 1    5   13   99 o   3.1030   0.4764   4.5200   0.5959   1.6860   0.7434 2.834000 0.9527000 
1 1 1    5   13  100 o   3.1930   0.5989   3.5040   0.8585   2.8830   0.8352 0.6211000 1.198000 
1 1 1    5   13  101 o   5.4390   0.4598   6.1560   0.4795   4.7220   0.7847 1.435000 0.9196000 
1 1 1    5   13  102 o   1.7770   0.5561   1.4680   0.6779   2.0870   0.8816 -0.6192000 1.112000 
1 1 1    5   13  103 o   3.2790   0.5544   4.0850   0.6036   2.4740   0.9300 1.610000 1.109000 
1 1 1    5   13  104 o   2.1970   0.5634   2.5470   0.7947   1.8480   0.7989 0.6984000 1.127000 
1 1 1    5   13  105 o   2.2130   0.6046   2.1350   0.8581   2.2910   0.8519 -0.1559000 1.209000 
1 1 1    5   15    0 o   24.040   0.3332   24.040   0.3332   24.040   0.3332 0.000000 0.000000 
1 1 1    5   15    1 o   6.2950   0.3450   6.6960   0.4176   5.8930   0.5493 0.8029000 0.6900000 
1 1 1    5   15    2 o   8.0700   0.2783   7.9780   0.3741   8.1620   0.4122 -0.1836000 0.5566000 
1 1 1    5   15    3 o   6.9740   0.3347   7.4840   0.3995   6.4640   0.5372 1.020000 0.6695000 
1 1 1    5   15    4 o   12.600   0.2296   12.690   0.2983   12.510   0.3491 0.1828000 0.4592000 
1 1 1    5   15    5 o   9.4750   0.2816   9.3600   0.4130   9.5900   0.3828 -0.2298000 0.5631000 
1 1 1    5   15    6 o   5.4810   0.4304   5.7230   0.6080   5.2400   0.6093 0.4834000 0.8607000 
1 1 1    5   15    7 o   14.870   0.2143   14.880   0.2747   14.860   0.3289 0.2247000E-01 0.4285000 
1 1 1    5   15    8 o   14.520   0.2924   14.730   0.2872   14.310   0.5095 0.4167000 0.5848000 
1 1 1    5   15    9 o   14.130   0.2191   14.070   0.2856   14.200   0.3325 -0.1239000 0.4383000 
1 1 1    5   15   10 o   2.8730   0.6062   2.5270   0.8622   3.2190   0.8524 -0.6921000 1.212000 
1 1 1    5   15   11 o   7.6090   0.3347   7.4470   0.3934   7.7720   0.5415 -0.3256000 0.6693000 
1 1 1    5   15   12 o   13.880   0.2556   13.730   0.2896   14.020   0.4212 -0.2880000 0.5112000 
1 1 1    5   15   13 o   6.8070   0.3670   6.5550   0.4595   7.0600   0.5723 -0.5052000 0.7339000 
1 1 1    5   15   14 o   19.370   0.2490   19.310   0.2741   19.420   0.4157 -0.1153000 0.4979000 
1 1 1    5   15   15 o   24.150   0.2193   24.000   0.2763   24.310   0.3406 -0.3188000 0.4386000 
1 1 1    5   15   16 o   12.400   0.2333   12.630   0.2974   12.170   0.3596 0.4644000 0.4666000 
1 1 1    5   15   17 o   7.3640   0.3110   7.3000   0.4128   7.4270   0.4652 -0.1272000 0.6219000 
1 1 1    5   15   18 o   22.970   0.2175   23.160   0.2779   22.780   0.3345 0.3827000 0.4349000 
1 1 1    5   15   19 o   10.390   0.2522   10.230   0.3276   10.540   0.3836 -0.3087000 0.5045000 
1 1 1    5   15   20 o   17.860   0.2153   17.600   0.2772   18.120   0.3294 -0.5135000 0.4305000 
1 1 1    5   15   21 o   14.520   0.2288   14.950   0.2860   14.090   0.3572 0.8603000 0.4576000 
1 1 1    5   15   22 o   18.020   0.2214   18.120   0.2849   17.920   0.3391 0.1942000 0.4429000 
1 1 1    5   15   23 o   30.660   0.2390   30.700   0.3039   30.620   0.3690 0.8277000E-01 0.4780000 
1 1 1    5   15   24 o   20.580   0.2180   20.770   0.2823   20.400   0.3323 0.3770000 0.4361000 
1 1 1    5   15   25 o   26.800   0.2266   26.980   0.2922   26.620   0.3464 0.3555000 0.4532000 
1 1 1    5   15   26 o   15.500   0.2243   15.540   0.2867   15.470   0.3451 0.6575000E-01 0.4486000 
1 1 1    5   15   27 o   12.770   0.2626   12.430   0.3847   13.100   0.3574 -0.6640000 0.5251000 
1 1 1    5   15   28 o   9.9450   0.2993   9.8800   0.4363   10.010   0.4097 -0.1314000 0.5985000 
1 1 1    5   15   29 o   26.520   0.3109   26.720   0.5122   26.320   0.3524 0.3965000 0.6217000 
1 1 1    5   15   30 o   18.720   0.3003   18.550   0.5003   18.880   0.3321 -0.3264000 0.6005000 
1 1 1    5   15   31 o   9.8110   0.3777   9.4730   0.6387   10.150   0.4034 -0.6746000 0.7554000 
1 1 1    5   15   32 o   9.0750   0.3471   8.6660   0.5035   9.4830   0.4779 -0.8168000 0.6942000 
1 1 1    5   15   33 o   12.370   0.2899   11.850   0.3958   12.900   0.4237 -1.059000 0.5798000 
1 1 1    5   15   34 o   23.320   0.2776   23.440   0.3592   23.200   0.4234 0.2401000 0.5552000 
1 1 1    5   15   35 o   19.490   0.2726   19.490   0.3550   19.490   0.4138 -0.1049000E-03 0.5452000 
1 1 1    5   15   36 o   5.7300   0.7300   5.7300   0.7300  ?   ?       ?      ? 
1 1 1    5   15   37 o   30.390   0.3779   30.390   0.3779  ?   ?       ?      ? 
1 1 1    5   15   38 o   22.340   0.3446   21.880   0.3574   22.810   0.5894 -0.9248000 0.6893000 
1 1 1    5   15   39 o   27.050   0.2561   27.430   0.3680   26.680   0.3563 0.7470000 0.5122000 
1 1 1    5   15   40 o   21.100   0.2446   21.230   0.3506   20.980   0.3412 0.2445000 0.4892000 
1 1 1    5   15   41 o   17.000   0.2538   17.010   0.3685   16.990   0.3489 0.2318000E-01 0.5075000 
1 1 1    5   15   42 o   16.580   0.3386   16.490   0.5356   16.670   0.4145 -0.1814000 0.6773000 
1 1 1    5   15   43 o   14.290   0.3219   14.210   0.5377   14.380   0.3539 -0.1777000 0.6437000 
1 1 1    5   15   44 o   10.590   0.3755   10.560   0.6375   10.620   0.3968 -0.6334000E-01 0.7509000 
1 1 1    5   15   45 o   4.8710   0.6912   5.0030   1.1600   4.7390   0.7519 0.2640000 1.382000 
1 1 1    5   15   46 o   15.180   0.3248   15.440   0.5436   14.920   0.3557 0.5247000 0.6496000 
1 1 1    5   15   47 o   12.580   0.2874   12.310   0.4342   12.840   0.3766 -0.5274000 0.5748000 
1 1 1    5   15   48 o   8.3430   0.3674   8.6830   0.5517   8.0020   0.4853 0.6816000 0.7348000 
1 1 1    5   15   49 o   13.510   0.2753   13.660   0.4099   13.370   0.3676 0.2970000 0.5506000 
1 1 1    5   15   50 o   2.2770   0.6720   2.1620   0.9461   2.3920   0.9545 -0.2298000 1.344000 
1 1 1    5   15   51 o   17.200   0.2629   17.730   0.3891   16.660   0.3538 1.072000 0.5259000 
1 1 1    5   15   52 f   8.7380   0.3715   8.4610   0.5637   9.0160   0.4841 -0.5554000 0.7430000 
1 1 1    5   15   53 o   20.550   0.2577   20.760   0.3753   20.330   0.3533 0.4353000 0.5154000 
1 1 1    5   15   54 o   8.1650   0.3996   7.6410   0.6266   8.6880   0.4960 -1.047000 0.7992000 
1 1 1    5   15   55 o   15.380   0.2825   15.290   0.4296   15.470   0.3671 -0.1790000 0.5651000 
1 1 1    5   15   56 o   4.9100   0.6183   4.8850   0.9614   4.9350   0.7776 -0.5029000E-01 1.237000 
1 1 1    5   15   57 o   7.4520   0.4319   7.9320   0.6114   6.9710   0.6103 0.9610000 0.8639000 
1 1 1    5   15   58 o   20.910   0.2654   20.700   0.3825   21.130   0.3680 -0.4300000 0.5308000 
1 1 1    5   15   59 o   11.730   0.3224   11.910   0.4751   11.560   0.4359 0.3584000 0.6448000 
1 1 1    5   15   60 o   5.8640   0.5714   5.7400   0.8664   5.9880   0.7451 -0.2475000 1.143000 
1 1 1    5   15   61 o   6.9910   0.4933   6.7650   0.7797   7.2180   0.6046 -0.4530000 0.9866000 
1 1 1    5   15   62 o   17.550   0.2785   17.700   0.4034   17.410   0.3841 0.2883000 0.5570000 
1 1 1    5   15   63 o   12.560   0.3940   12.390   0.6570   12.720   0.4350 -0.3359000 0.7879000 
1 1 1    5   15   64 o   16.980   0.3428   16.580   0.5578   17.370   0.3988 -0.7951000 0.6857000 
1 1 1    5   15   65 o   4.3940   0.7470   3.8050   1.3250   4.9830   0.6907 -1.178000 1.494000 
1 1 1    5   15   66 o   7.0940   0.4766   6.6420   0.8278   7.5470   0.4727 -0.9045000 0.9532000 
1 1 1    5   15   67 o   6.0460   0.5082   6.8420   0.7828   5.2500   0.6482 1.592000 1.016000 
1 1 1    5   15   68 o   6.5440   0.5381   6.9240   0.7508   6.1640   0.7711 0.7594000 1.076000 
1 1 1    5   15   69 o   2.6840   0.7569   2.3990   1.0480   2.9680   1.0920 -0.5690000 1.514000 
1 1 1    5   15   70 o   6.1310   0.4634   5.7020   0.5733   6.5610   0.7281 -0.8595000 0.9268000 
1 1 1    5   15   71 o   3.5150   0.6505   3.8000   0.8930   3.2290   0.9460 0.5713000 1.301000 
1 1 1    5   15   72 o   2.0090   0.6243   2.1810   0.9014   1.8360   0.8640 0.3455000 1.249000 
1 1 1    5   15   73 o   3.4090   0.8073   3.4760   1.1780   3.3420   1.1040 0.1332000 1.615000 
1 1 1    5   15   74 o   5.6810   0.5930   5.7870   0.8908   5.5750   0.7830 0.2116000 1.186000 
1 1 1    5   15   75 o   3.9060   0.7100   3.9990   1.1550   3.8120   0.8264 0.1861000 1.420000 
1 1 1    5   15   76 o   5.7680   0.4483   5.6100   0.6525   5.9260   0.6149 -0.3162000 0.8966000 
1 1 1    5   15   77 o   11.550   0.2564   11.480   0.3445   11.630   0.3799 -0.1529000 0.5128000 
1 1 1    5   15   78 o   4.8450   0.5033   4.4930   0.7583   5.1980   0.6618 -0.7047000 1.007000 
1 1 1    5   15   79 o   2.6340   0.6468   2.6710   0.9167   2.5960   0.9128 0.7552000E-01 1.294000 
1 1 1    5   15   80 o   3.0840   0.6306   3.0380   0.9223   3.1300   0.8602 -0.9235000E-01 1.261000 
1 1 1    5   15   81 o   6.1830   0.3534   5.9950   0.5278   6.3710   0.4702 -0.3767000 0.7069000 
1 1 1    5   15   82 o   4.1730   0.5364   5.6610   0.6130   2.6850   0.8804 2.975000 1.073000 
1 1 1    5   15   83 o   4.7960   0.5308   4.5260   0.8213   5.0660   0.6725 -0.5397000 1.062000 
1 1 1    5   15   84 o   2.2920   0.6355   2.6460   0.9747   1.9380   0.8159 0.7080000 1.271000 
1 1 1    5   15   85 o   4.3670   0.6327   3.9220   1.0220   4.8130   0.7469 -0.8918000 1.265000 
1 1 1    5   15   86 o   2.8320   0.6758   3.0110   1.0490   2.6530   0.8518 0.3579000 1.352000 
1 1 1    5   15   87 o   5.8080   0.4311   5.7920   0.6829   5.8240   0.5265 -0.3292000E-01 0.8623000 
1 1 1    5   15   88 o   1.9810   0.5798   2.1180   0.8467   1.8440   0.7922 0.2740000 1.160000 
1 1 1    5   15   89 o   2.5170   0.5996   2.1710   0.8393   2.8640   0.8566 -0.6931000 1.199000 
1 1 1    5   15   90 o   5.3920   0.3894   4.4650   0.6369   6.3180   0.4481 -1.853000 0.7788000 
1 1 1    5   15   91 o   5.3440   0.4143   5.1570   0.6532   5.5310   0.5096 -0.3739000 0.8285000 
1 1 1    5   15   92 o   2.0330   0.5892   2.3470   0.8963   1.7180   0.7650 0.6285000 1.178000 
1 1 1    5   15   93 o   3.7450   0.5681   2.9880   0.9356   4.5030   0.6446 -1.515000 1.136000 
1 1 1    5   15   94 o   3.8310   0.5128   3.9220   0.6822   3.7390   0.7659 0.1838000 1.026000 
1 1 1    5   15   95 o   2.5510   0.5828   2.0730   0.8139   3.0290   0.8343 -0.9569000 1.166000 
1 1 1    5   15   96 o   2.2160   0.6098   1.7800   0.7709   2.6510   0.9450 -0.8716000 1.220000 
1 1 1    5   15   97 o   2.8310   0.6318   2.7400   0.8201   2.9210   0.9612 -0.1813000 1.264000 
1 1 1    5   15   98 o   2.5040   0.6306   2.5840   0.8386   2.4250   0.9419 0.1596000 1.261000 
1 1 1    5   15   99 o   4.7800   0.3998   4.8090   0.5305   4.7520   0.5983 0.5711000E-01 0.7996000 
1 1 1    5   15  100 o   1.8010   0.5367   2.1370   0.8274   1.4650   0.6837 0.6721000 1.073000 
1 1 1    5   15  101 o   2.4460   0.6064   2.4160   0.8429   2.4750   0.8719 -0.5886000E-01 1.213000 
1 1 1    5   17    0 o   1.8470   0.8247   1.8470   0.8247   1.8470   0.8247 0.000000 0.000000 
1 1 1    5   17    1 o   29.110   0.2188   28.960   0.3096   29.260   0.3091 -0.3009000 0.4375000 
1 1 1    5   17    2 f   15.460   0.2385   15.890   0.3090   15.020   0.3635 0.8697000 0.4771000 
1 1 1    5   17    3 o   15.900   0.2347   16.130   0.3038   15.670   0.3578 0.4596000 0.4694000 
1 1 1    5   17    4 o   13.070   0.2482   12.970   0.3270   13.180   0.3734 -0.2168000 0.4963000 
1 1 1    5   17    5 o   20.380   0.2290   20.570   0.2948   20.190   0.3505 0.3847000 0.4580000 
1 1 1    5   17    6 o   22.660   0.2276   22.920   0.2951   22.400   0.3466 0.5196000 0.4552000 
1 1 1    5   17    7 o   19.940   0.2259   20.050   0.2944   19.820   0.3429 0.2244000 0.4519000 
1 1 1    5   17    8 o   14.850   0.2650   15.080   0.3889   14.610   0.3600 0.4656000 0.5300000 
1 1 1    5   17    9 o   25.550   0.2576   25.210   0.3713   25.890   0.3570 -0.6798000 0.5151000 
1 1 1    5   17   10 o   8.6140   0.3964   8.8280   0.4446   8.4010   0.6564 0.4279000 0.7928000 
1 1 1    5   17   11 o   2.1960   0.9094   2.1960   0.9094  ?   ?       ?      ? 
1 1 1    5   17   12 f   24.150   0.2948   24.150   0.2948  ?   ?       ?      ? 
1 1 1    5   17   13 o   9.5990   0.3355   9.7390   0.3708   9.4580   0.5592 0.2811000 0.6709000 
1 1 1    5   17   14 o   2.2910   0.6665   1.5420   0.7283   3.0400   1.1170 -1.498000 1.333000 
1 1 1    5   17   15 o   7.9840   0.4165   8.0700   0.4519   7.8970   0.6999 0.1725000 0.8331000 
1 1 1    5   17   16 o   3.7320   0.7099   3.4540   1.0330   4.0100   0.9739 -0.5554000 1.420000 
1 1 1    5   17   17 o   11.800   0.3571   12.050   0.5502   11.550   0.4553 0.4965000 0.7142000 
1 1 1    5   17   18 o   21.510   0.3067   21.980   0.4928   21.040   0.3652 0.9361000 0.6134000 
1 1 1    5   17   19 o   38.810   0.3668   38.210   0.5886   39.420   0.4378 -1.216000 0.7335000 
1 1 1    5   17   20 o   20.260   0.2606   20.040   0.3739   20.490   0.3630 -0.4500000 0.5211000 
1 1 1    5   17   21 o   6.6040   0.4515   6.4550   0.6434   6.7530   0.6336 -0.2979000 0.9030000 
1 1 1    5   17   22 o   12.910   0.2865   12.900   0.4010   12.930   0.4094 -0.2721000E-01 0.5731000 
1 1 1    5   17   23 o   20.390   0.2582   20.670   0.3642   20.110   0.3661 0.5538000 0.5164000 
1 1 1    5   17   24 o   3.6970   0.9128   3.1400   1.0580   4.2540   1.4880 -1.115000 1.826000 
1 1 1    5   17   25 o   6.5540   0.6570   6.2720   0.6514   6.8350   1.1410 -0.5624000 1.314000 
1 1 1    5   17   26 o   4.0070   0.7979   1.9170   0.8458   6.0970   1.3530 -4.181000 1.596000 
1 1 1    5   17   27 o   15.980   0.3791   15.460   0.3182   16.490   0.6882 -1.031000 0.7582000 
1 1 1    5   17   28 o   9.1740   0.3240   9.3590   0.4266   8.9890   0.4878 0.3707000 0.6480000 
1 1 1    5   17   29 o   14.580   0.2861   14.300   0.4204   14.860   0.3881 -0.5602000 0.5722000 
1 1 1    5   17   30 o   14.890   0.2847   14.710   0.4172   15.070   0.3874 -0.3547000 0.5693000 
1 1 1    5   17   31 o   5.3830   0.5731   5.7890   0.7952   4.9780   0.8254 0.8104000 1.146000 
1 1 1    5   17   32 o   7.5730   0.4281   7.7910   0.6232   7.3540   0.5870 0.4373000 0.8561000 
1 1 1    5   17   33 o   7.8270   0.4250   8.2200   0.6091   7.4330   0.5930 0.7866000 0.8501000 
1 1 1    5   17   34 o   15.670   0.2912   15.460   0.4322   15.890   0.3904 -0.4252000 0.5824000 
1 1 1    5   17   35 o   13.580   0.3016   13.780   0.4392   13.370   0.4134 0.4047000 0.6031000 
1 1 1    5   17   36 o   6.8190   0.4991   6.6470   0.7686   6.9900   0.6368 -0.3437000 0.9981000 
1 1 1    5   17   37 o   8.4380   0.4157   8.3610   0.6279   8.5150   0.5450 -0.1531000 0.8315000 
1 1 1    5   17   38 o   12.490   0.3126   12.130   0.4702   12.860   0.4122 -0.7246000 0.6253000 
1 1 1    5   17   39 o   8.6470   0.3966   8.5240   0.5988   8.7700   0.5203 -0.2460000 0.7933000 
1 1 1    5   17   40 o   15.420   0.2955   15.760   0.4343   15.090   0.4008 0.6639000 0.5910000 
1 1 1    5   17   41 o   5.5830   0.6114   4.9350   1.0130   6.2320   0.6850 -1.298000 1.223000 
1 1 1    5   17   42 o   4.6600   0.7051   4.1500   1.1290   5.1710   0.8455 -1.021000 1.410000 
1 1 1    5   17   43 o   16.530   0.2891   16.250   0.4246   16.820   0.3926 -0.5705000 0.5783000 
1 1 1    5   17   44 o   23.930   0.2770   24.180   0.3986   23.680   0.3848 0.5045000 0.5540000 
1 1 1    5   17   45 o   10.350   0.3967   10.470   0.5454   10.230   0.5761 0.2346000 0.7933000 
1 1 1    5   17   46 o   7.3180   0.5280   6.6730   0.8038   7.9630   0.6848 -1.290000 1.056000 
1 1 1    5   17   47 o   12.710   0.4189   12.620   0.7156   12.790   0.4358 -0.1691000 0.8379000 
1 1 1    5   17   48 o   15.930   0.3725   16.240   0.6278   15.620   0.4013 0.6235000 0.7451000 
1 1 1    5   17   49 o   8.3420   0.4697   7.3970   0.7741   9.2880   0.5321 -1.891000 0.9393000 
1 1 1    5   17   50 o   6.7070   0.5386   7.1400   0.7909   6.2750   0.7313 0.8648000 1.077000 
1 1 1    5   17   51 o   11.680   0.3474   11.870   0.5211   11.490   0.4594 0.3781000 0.6947000 
1 1 1    5   17   52 o   2.2480   0.7078   2.1050   0.9861   2.3910   1.0160 -0.2859000 1.416000 
1 1 1    5   17   53 o   12.710   0.3405   13.010   0.4939   12.420   0.4687 0.5894000 0.6809000 
1 1 1    5   17   54 o   4.0870   0.7398   2.9260   1.1760   5.2480   0.8985 -2.322000 1.480000 
1 1 1    5   17   55 o   3.2520   0.8934   3.5950   1.4040   2.9090   1.1050 0.6861000 1.787000 
1 1 1    5   17   56 o   6.4300   0.7246   5.9540   1.2480   6.9060   0.7375 -0.9516000 1.449000 
1 1 1    5   17   57 o   7.5030   0.6417   6.9070   1.1070   8.0980   0.6486 -1.191000 1.283000 
1 1 1    5   17   58 o   4.6250   0.8053   4.9080   1.1860   4.3410   1.0890 0.5669000 1.611000 
1 1 1    5   17   59 o   7.9440   0.4970   7.6160   0.7565   8.2710   0.6447 -0.6548000 0.9940000 
1 1 1    5   17   60 o   6.9510   0.5698   8.3110   0.7304   5.5920   0.8747 2.719000 1.140000 
1 1 1    5   17   61 f   6.0360   0.9003   6.1220   0.9669   5.9510   1.5190 0.1701000 1.801000 
1 1 1    5   17   62 o   12.460   0.4852   12.750   0.5030   12.170   0.8298 0.5803000 0.9703000 
1 1 1    5   17   63 o   6.1400   0.8462   7.0740   0.7833   5.2060   1.5000 1.869000 1.692000 
1 1 1    5   17   64 o   11.880   0.3474   11.890   0.5181   11.870   0.4630 0.2516000E-01 0.6948000 
1 1 1    5   17   65 o   5.2290   0.7102   4.2490   1.1710   6.2100   0.8034 -1.960000 1.420000 
1 1 1    5   17   66 o   4.0390   0.8261   4.3800   1.1360   3.6970   1.2000 0.6828000 1.652000 
1 1 1    5   17   67 o   5.5470   0.7103   5.3290   1.0040   5.7650   1.0050 -0.4364000 1.421000 
1 1 1    5   17   68 o   7.6300   0.5308   6.8580   0.8045   8.4030   0.6928 -1.545000 1.062000 
1 1 1    5   17   69 o   4.1410   0.7883   4.5170   1.1370   3.7640   1.0920 0.7525000 1.577000 
1 1 1    5   17   70 o   5.3720   0.6052   5.2920   1.0180   5.4520   0.6543 -0.1596000 1.210000 
1 1 1    5   17   71 o   4.1000   0.7107   4.0610   1.1780   4.1400   0.7946 -0.7916000E-01 1.421000 
1 1 1    5   17   72 o   4.7630   0.7684   4.0860   1.4250   5.4400   0.5761 -1.354000 1.537000 
1 1 1    5   17   73 o   7.8980   0.5293   7.7680   0.9705   8.0280   0.4227 -0.2599000 1.059000 
1 1 1    5   17   74 o   3.7300   0.7716   3.4190   1.3280   4.0410   0.7853 -0.6222000 1.543000 
1 1 1    5   17   75 o   2.9810   0.7158   2.5080   1.1590   3.4540   0.8406 -0.9466000 1.432000 
1 1 1    5   17   76 o   4.3780   0.5062   4.8380   0.6533   3.9180   0.7733 0.9204000 1.012000 
1 1 1    5   17   77 o   4.5020   0.4968   4.2800   0.7594   4.7250   0.6407 -0.4449000 0.9936000 
1 1 1    5   17   78 o   2.4170   0.6325   2.7220   0.9454   2.1120   0.8406 0.6102000 1.265000 
1 1 1    5   17   79 o   8.2880   0.3700   8.0770   0.4209   8.5000   0.6087 -0.4230000 0.7401000 
1 1 1    5   17   80 o   3.5970   0.5893   3.6860   0.8107   3.5090   0.8555 0.1769000 1.179000 
1 1 1    5   17   81 o   6.0430   0.3743   5.7420   0.5465   6.3440   0.5116 -0.6024000 0.7486000 
1 1 1    5   17   82 o   4.2140   0.5684   4.3020   0.8767   4.1270   0.7238 0.1755000 1.137000 
1 1 1    5   17   83 o   2.7240   0.6524   2.3540   0.9692   3.0940   0.8735 -0.7400000 1.305000 
1 1 1    5   17   84 o   2.3070   0.6160   2.1600   0.8589   2.4530   0.8832 -0.2924000 1.232000 
1 1 1    5   17   85 f   4.0180   0.5393   4.2680   0.7385   3.7680   0.7862 0.5000000 1.079000 
1 1 1    5   17   86 o   4.3080   0.4968   4.1800   0.7517   4.4350   0.6497 -0.2546000 0.9936000 
1 1 1    5   17   87 o   3.9690   0.5419   4.5610   0.7013   3.3770   0.8263 1.184000 1.084000 
1 1 1    5   17   88 o   2.5750   0.6079   2.8800   0.8549   2.2690   0.8644 0.6114000 1.216000 
1 1 1    5   17   89 o   6.3600   0.3286   6.0070   0.4720   6.7130   0.4572 -0.7062000 0.6571000 
1 1 1    5   17   90 o   2.2950   0.6071   1.7460   0.7475   2.8440   0.9569 -1.098000 1.214000 
1 1 1    5   17   91 o   3.2710   0.5851   2.8540   0.8118   3.6890   0.8427 -0.8351000 1.170000 
1 1 1    5   17   92 o   2.6510   0.6325   2.5680   0.8233   2.7330   0.9605 -0.1644000 1.265000 
1 1 1    5   17   93 o   2.8210   0.5802   2.8900   0.7803   2.7520   0.8588 0.1380000 1.160000 
1 1 1    5   17   94 o   2.0940   0.5653   1.7690   0.7541   2.4190   0.8424 -0.6504000 1.131000 
1 1 1    5   17   95 o   3.6560   0.5195   3.3920   0.7672   3.9200   0.7007 -0.5280000 1.039000 
1 1 1    5   17   96 o   1.8590   0.5553   1.9860   0.8050   1.7310   0.7652 0.2556000 1.111000 
1 1 1    5   19    0 o   3.3580   1.0190   3.3580   1.0190   3.3580   1.0190 0.000000 0.000000 
1 1 1    5   19    1 o   9.4100   0.3687   9.6680   0.4766   9.1520   0.5627 0.5163000 0.7374000 
1 1 1    5   19    2 o   8.8130   0.3935   9.7760   0.4345   7.8500   0.6563 1.926000 0.7871000 
1 1 1    5   19    3 o   13.260   0.2965   13.350   0.3760   13.160   0.4585 0.1900000 0.5930000 
1 1 1    5   19    4 o   12.360   0.3163   12.530   0.4078   12.200   0.4836 0.3380000 0.6326000 
1 1 1    5   19    5 o   10.160   0.3939   9.7870   0.4555   10.540   0.6428 -0.7476000 0.7879000 
1 1 1    5   19    6 o   10.710   0.4390   10.710   0.4390  ?   ?       ?      ? 
1 1 1    5   19    7 o   14.630   0.3615   14.630   0.3615  ?   ?       ?      ? 
1 1 1    5   19    8 o   3.0160   1.0530   3.0160   1.0530  ?   ?       ?      ? 
1 1 1    5   19    9 o   15.220   0.3605   15.220   0.3605  ?   ?       ?      ? 
1 1 1    5   19   10 o   21.200   0.3354   21.200   0.3354  ?   ?       ?      ? 
1 1 1    5   19   11 o   13.930   0.3829   13.930   0.3829  ?   ?       ?      ? 
1 1 1    5   19   12 o   24.120   0.3316   24.280   0.3901   23.950   0.5364 0.3321000 0.6633000 
1 1 1    5   19   13 o   15.010   0.3486   15.440   0.4316   14.580   0.5475 0.8569000 0.6971000 
1 1 1    5   19   14 o   4.7170   0.7468   4.7630   0.8837   4.6710   1.2040 0.9208000E-01 1.494000 
1 1 1    5   19   15 o   8.2940   0.5190   8.2940   0.5190  ?   ?       ?      ? 
1 1 1    5   19   16 o   18.270   0.3378   18.270   0.3378  ?   ?       ?      ? 
1 1 1    5   19   17 o   23.370   0.3060   23.420   0.3318   23.320   0.5142 0.9790000E-01 0.6120000 
1 1 1    5   19   18 o   6.7460   0.4880   6.5690   0.6514   6.9240   0.7266 -0.3545000 0.9759000 
1 1 1    5   19   19 o   10.270   0.3583   10.770   0.4341   9.7720   0.5702 0.9942000 0.7166000 
1 1 1    5   19   20 o   5.3830   0.6064   4.4730   0.9093   6.2920   0.8025 -1.819000 1.213000 
1 1 1    5   19   21 o   9.5770   0.3901   9.4670   0.5007   9.6880   0.5983 -0.2211000 0.7802000 
1 1 1    5   19   22 o   4.6820   0.6685   4.2970   0.9480   5.0670   0.9428 -0.7700000 1.337000 
1 1 1    5   19   23 o   22.710   0.2588   23.080   0.3323   22.330   0.3969 0.7533000 0.5176000 
1 1 1    5   19   24 o   6.7370   0.4962   6.4660   0.6664   7.0080   0.7354 -0.5412000 0.9924000 
1 1 1    5   19   25 o   7.6550   0.4601   7.4690   0.6090   7.8410   0.6897 -0.3718000 0.9201000 
1 1 1    5   19   26 o   7.8490   0.4620   7.8770   0.5769   7.8210   0.7219 0.5624000E-01 0.9241000 
1 1 1    5   19   27 o   18.250   0.2752   18.600   0.3570   17.910   0.4188 0.6892000 0.5503000 
1 1 1    5   19   28 o   11.880   0.3309   11.740   0.4419   12.030   0.4926 -0.2858000 0.6618000 
1 1 1    5   19   29 o   6.5410   0.5462   5.9550   0.8006   7.1270   0.7431 -1.172000 1.092000 
1 1 1    5   19   30 o   14.560   0.3002   14.390   0.3932   14.740   0.4538 -0.3470000 0.6005000 
1 1 1    5   19   31 o   2.9860   0.7585   3.5530   1.0910   2.4190   1.0540 1.134000 1.517000 
1 1 1    5   19   32 o   3.1520   0.7987   2.4830   1.0990   3.8200   1.1600 -1.337000 1.597000 
1 1 1    5   19   33 o   4.4070   0.8451   3.9990   1.3290   4.8140   1.0450 -0.8159000 1.690000 
1 1 1    5   19   34 o   7.9160   0.5118   7.7280   0.7766   8.1040   0.6668 -0.3761000 1.024000 
1 1 1    5   19   35 o   9.9060   0.4299   10.040   0.6334   9.7690   0.5815 0.2745000 0.8598000 
1 1 1    5   19   36 o   13.920   0.3501   14.110   0.5174   13.730   0.4719 0.3742000 0.7003000 
1 1 1    5   19   37 o   6.6550   0.6199   6.8830   0.9390   6.4260   0.8094 0.4571000 1.240000 
1 1 1    5   19   38 o   7.8660   0.5332   7.7340   0.8289   7.9980   0.6710 -0.2642000 1.066000 
1 1 1    5   19   39 o   16.680   0.3255   16.860   0.4811   16.490   0.4385 0.3695000 0.6510000 
1 1 1    5   19   40 o   12.160   0.4015   11.380   0.6319   12.950   0.4955 -1.576000 0.8031000 
1 1 1    5   19   41 o   12.810   0.3785   12.720   0.5784   12.900   0.4884 -0.1775000 0.7570000 
1 1 1    5   19   42 o   3.3370   0.8485   2.9440   1.2020   3.7290   1.1980 -0.7849000 1.697000 
1 1 1    5   19   43 o   3.2870   0.8630   3.1070   1.2400   3.4680   1.2000 -0.3615000 1.726000 
1 1 1    5   19   44 o   2.8340   0.8305   2.9240   1.2250   2.7440   1.1220 0.1795000 1.661000 
1 1 1    5   19   45 o   13.520   0.3626   13.420   0.5499   13.620   0.4728 -0.1937000 0.7252000 
1 1 1    5   19   46 o   10.490   0.5405   9.7780   0.9408   11.210   0.5324 -1.428000 1.081000 
1 1 1    5   19   47 o   3.5970   0.8893   3.0190   1.3390   4.1750   1.1700 -1.156000 1.779000 
1 1 1    5   19   48 o   9.6600   0.5968   9.1860   0.9722   10.140   0.6924 -0.9495000 1.194000 
1 1 1    5   19   49 o   4.7700   0.8705   4.3660   1.2720   5.1730   1.1890 -0.8072000 1.741000 
1 1 1    5   19   50 f   5.1120   0.9314   5.5910   1.4970   4.6330   1.1090 0.9577000 1.863000 
1 1 1    5   19   51 o   3.0130   0.8886   2.9490   1.3360   3.0770   1.1720 -0.1278000 1.777000 
1 1 1    5   19   52 o   3.3020   1.2770   3.3020   1.2770  ?   ?       ?      ? 
1 1 1    5   19   53 o   4.9940   1.2290   4.9940   1.2290  ?   ?       ?      ? 
1 1 1    5   19   54 o   9.3850   0.7162   9.3850   0.7162  ?   ?       ?      ? 
1 1 1    5   19   55 o   11.980   0.4277   11.470   0.5932   12.490   0.6164 -1.018000 0.8554000 
1 1 1    5   19   56 o   4.7010   0.8090   4.9990   1.2340   4.4030   1.0460 0.5959000 1.618000 
1 1 1    5   19   57 o   4.4730   0.8053   4.8510   1.1910   4.0950   1.0840 0.7562000 1.611000 
1 1 1    5   19   58 o   5.4410   0.6847   4.7630   1.1270   6.1190   0.7776 -1.356000 1.369000 
1 1 1    5   19   59 o   2.9990   0.8126   3.1760   1.1880   2.8220   1.1090 0.3540000 1.625000 
1 1 1    5   19   60 o   4.9890   0.8086   5.6250   1.2490   4.3530   1.0280 1.272000 1.617000 
1 1 1    5   19   61 o   4.9580   0.8276   4.8270   1.3410   5.0890   0.9699 -0.2629000 1.655000 
1 1 1    5   19   62 o   6.4370   0.8105   6.7170   1.1210   6.1570   1.1710 0.5605000 1.621000 
1 1 1    5   19   63 o   4.5480   0.8519   4.8840   1.3570   4.2120   1.0300 0.6719000 1.704000 
1 1 1    5   19   64 o   3.8840   0.7439   4.6640   1.0270   3.1040   1.0770 1.561000 1.488000 
1 1 1    5   19   65 o   3.7740   0.7319   4.5260   1.0150   3.0220   1.0550 1.504000 1.464000 
1 1 1    5   19   66 o   2.7780   0.7060   3.5350   1.0830   2.0220   0.9061 1.512000 1.412000 
1 1 1    5   19   67 o   2.8440   0.7354   3.0160   1.0730   2.6710   1.0060 0.3455000 1.471000 
1 1 1    5   19   68 o   2.0840   0.6523   2.2050   0.9630   1.9630   0.8801 0.2420000 1.305000 
1 1 1    5   19   69 o   2.8290   0.7333   2.7540   1.0470   2.9040   1.0270 -0.1505000 1.467000 
1 1 1    5   19   70 o   4.4960   0.6343   4.7260   0.8916   4.2660   0.9023 0.4600000 1.269000 
1 1 1    5   19   71 o   3.6250   0.6884   3.9990   0.9648   3.2520   0.9822 0.7474000 1.377000 
1 1 1    5   19   72 o   3.5380   0.6977   3.6730   1.0030   3.4040   0.9700 0.2689000 1.395000 
1 1 1    5   19   73 o   3.3000   0.7157   3.5190   1.0020   3.0810   1.0220 0.4377000 1.431000 
1 1 1    5   19   74 o   2.6850   0.7041   3.0870   1.0310   2.2830   0.9595 0.8047000 1.408000 
1 1 1    5   19   75 o   3.7750   0.6660   3.8550   0.9290   3.6950   0.9544 0.1600000 1.332000 
1 1 1    5   19   76 o   1.9280   0.6072   2.0810   0.8907   1.7760   0.8254 0.3048000 1.214000 
1 1 1    5   19   77 o   1.8410   0.5771   2.0140   0.8685   1.6670   0.7602 0.3471000 1.154000 
1 1 1    5   19   78 o   2.3940   0.6759   2.7070   1.0540   2.0810   0.8468 0.6252000 1.352000 
1 1 1    5   19   79 o   1.9440   0.6031   1.7950   0.8467   2.0930   0.8592 -0.2973000 1.206000 
1 1 1    5   19   80 o   3.6290   0.6680   4.7550   0.9801   2.5030   0.9079 2.252000 1.336000 
1 1 1    5   19   81 o   2.9610   0.6563   2.8620   0.9636   3.0600   0.8914 -0.1982000 1.313000 
1 1 1    5   19   82 o   3.0990   0.6336   2.9760   0.8022   3.2210   0.9809 -0.2448000 1.267000 
1 1 1    5   19   83 o   2.8210   0.5992   3.4380   0.7802   2.2030   0.9097 1.234000 1.198000 
1 1 1    5   19   84 o   2.9180   0.6294   2.9700   0.8151   2.8660   0.9592 0.1047000 1.259000 
1 1 1    5   19   85 o   1.8170   0.5588   1.8900   0.7829   1.7450   0.7976 0.1454000 1.118000 
1 1 1    5   19   86 o   1.7620   0.5370   1.8630   0.7715   1.6600   0.7472 0.2026000 1.074000 
1 1 1    5   19   87 o   2.8050   0.6097   2.9470   0.8508   2.6620   0.8734 0.2857000 1.219000 
1 1 1    5   19   88 o   1.6820   0.5246   1.8450   0.7791   1.5190   0.7027 0.3256000 1.049000 
1 1 1    5   19   89 o   3.4500   0.5417   3.1720   0.7860   3.7290   0.7457 -0.5569000 1.083000 
1 1 1    5   19   90 o   5.0170   0.4119   5.8010   0.4571   4.2330   0.6853 1.568000 0.8238000 
1 1 1    5   21    0 o   2.1460   0.9643   2.1460   0.9643   2.1460   0.9643 0.000000 0.000000 
1 1 1    5   21    1 o   3.4950   0.7465   4.5410   1.0450   2.4480   1.0660 2.093000 1.493000 
1 1 1    5   21    2 o   13.450   0.3085   13.120   0.4485   13.780   0.4237 -0.6547000 0.6170000 
1 1 1    5   21    3 o   4.6800   0.6968   5.8540   0.7987   3.5060   1.1420 2.347000 1.394000 
1 1 1    5   21    4 o   2.7510   0.7866   2.7110   1.0900   2.7910   1.1340 -0.8025000E-01 1.573000 
1 1 1    5   21    5 o   12.160   0.3197   12.080   0.4562   12.230   0.4481 -0.1552000 0.6395000 
1 1 1    5   21    6 o   9.8870   0.3704   9.6370   0.5334   10.140   0.5142 -0.5001000 0.7409000 
1 1 1    5   21    7 o   7.5620   0.4755   6.9410   0.7267   8.1830   0.6135 -1.242000 0.9510000 
1 1 1    5   21    8 o   2.9950   0.8495   2.7550   1.0960   3.2340   1.2980 -0.4788000 1.699000 
1 1 1    5   21    9 o   5.6810   0.7527   4.7740   1.0450   6.5880   1.0830 -1.815000 1.505000 
1 1 1    5   21   10 o   3.1040   0.8533   2.8400   1.0940   3.3680   1.3100 -0.5274000 1.707000 
1 1 1    5   21   11 o   7.3810   0.6276   6.6700   0.7488   8.0910   1.0070 -1.421000 1.255000 
1 1 1    5   21   12 o   11.350   0.4487   11.830   0.4779   10.860   0.7594 0.9751000 0.8973000 
1 1 1    5   21   13 o   7.4670   0.6800   8.4700   0.6580   6.4640   1.1900 2.007000 1.360000 
1 1 1    5   21   14 o   10.210   0.4696   9.7270   0.5501   10.700   0.7613 -0.9702000 0.9392000 
1 1 1    5   21   15 o   9.4180   0.4965   8.9340   0.5991   9.9020   0.7918 -0.9683000 0.9929000 
1 1 1    5   21   16 o   7.6590   0.6723   6.7120   0.9554   8.6070   0.9463 -1.895000 1.345000 
1 1 1    5   21   17 o   4.6940   0.8621   3.4770   1.2670   5.9110   1.1700 -2.434000 1.724000 
1 1 1    5   21   18 o   14.330   0.3875   13.630   0.4452   15.030   0.6344 -1.405000 0.7750000 
1 1 1    5   21   19 o   5.4330   0.9057   6.5770   0.7796   4.2900   1.6350 2.287000 1.811000 
1 1 1    5   21   20 o   12.070   0.3791   12.340   0.4575   11.810   0.6045 0.5324000 0.7581000 
1 1 1    5   21   21 o   10.420   0.4182   10.470   0.5127   10.360   0.6607 0.1104000 0.8363000 
1 1 1    5   21   22 o   4.4040   0.8367   4.0480   1.1400   4.7610   1.2250 -0.7127000 1.673000 
1 1 1    5   21   23 o   3.8330   0.8454   4.0270   1.0980   3.6400   1.2850 0.3873000 1.691000 
1 1 1    5   21   24 o   10.330   0.4160   9.3190   0.5694   11.350   0.6067 -2.027000 0.8320000 
1 1 1    5   21   25 o   2.6370   0.7999   2.3120   1.0330   2.9630   1.2220 -0.6505000 1.600000 
1 1 1    5   21   26 o   16.610   0.3191   16.840   0.3942   16.380   0.5018 0.4609000 0.6381000 
1 1 1    5   21   27 o   3.6240   0.8797   3.5940   1.1750   3.6540   1.3090 -0.5918000E-01 1.759000 
1 1 1    5   21   28 o   10.510   0.4311   10.750   0.5445   10.270   0.6685 0.4803000 0.8622000 
1 1 1    5   21   29 o   6.1750   0.6993   6.7940   0.7869   5.5560   1.1560 1.238000 1.399000 
1 1 1    5   21   30 o   13.660   0.3486   13.480   0.4510   13.830   0.5318 -0.3571000 0.6972000 
1 1 1    5   21   31 o   7.0450   0.5916   7.1100   0.7332   6.9810   0.9287 0.1294000 1.183000 
1 1 1    5   21   32 o   10.530   0.4592   10.380   0.5576   10.670   0.7297 -0.2886000 0.9184000 
1 1 1    5   21   33 o   2.9920   0.8671   3.3900   1.2770   2.5940   1.1730 0.7966000 1.734000 
1 1 1    5   21   34 o   12.700   0.4341   12.430   0.5755   12.970   0.6500 -0.5445000 0.8681000 
1 1 1    5   21   35 o   8.3940   0.5820   9.0530   0.7009   7.7360   0.9292 1.316000 1.164000 
1 1 1    5   21   36 o   9.0360   0.7327   8.1700   1.2670   9.9010   0.7354 -1.732000 1.465000 
1 1 1    5   21   37 o   6.9130   0.7091   7.9300   0.8221   5.8960   1.1560 2.034000 1.418000 
1 1 1    5   21   38 o   4.8470   0.8226   4.3990   1.2600   5.2950   1.0570 -0.8962000 1.645000 
1 1 1    5   21   39 f   7.2490   0.5952   7.4610   0.8622   7.0360   0.8209 0.4251000 1.190000 
1 1 1    5   21   40 o   8.0400   0.5141   8.5110   0.6971   7.5700   0.7559 0.9410000 1.028000 
1 1 1    5   21   41 o   3.4510   0.9811   3.0410   1.1940   3.8620   1.5570 -0.8214000 1.962000 
1 1 1    5   21   42 f   7.0270   0.7452   6.6610   0.8438   7.3930   1.2290 -0.7328000 1.490000 
1 1 1    5   21   43 o   4.6850   1.0350   5.3440   1.4280   4.0260   1.4990 1.318000 2.070000 
1 1 1    5   21   44 o   5.9470   0.7982   6.2600   1.2940   5.6340   0.9343 0.6250000 1.596000 
1 1 1    5   21   45 o   8.8300   0.5819   8.4500   1.0080   9.2110   0.5816 -0.7613000 1.164000 
1 1 1    5   21   46 o   4.7910   0.8786   4.2810   1.4740   5.3000   0.9568 -1.019000 1.757000 
1 1 1    5   21   47 o   8.3360   0.6700   7.9170   1.1810   8.7540   0.6331 -0.8371000 1.340000 
1 1 1    5   21   48 o   4.8480   0.7121   5.8320   0.8943   3.8640   1.1080 1.968000 1.424000 
1 1 1    5   21   49 o   5.1500   0.6926   4.2110   1.1470   6.0890   0.7773 -1.878000 1.385000 
1 1 1    5   21   50 o   3.8860   0.7897   3.3980   1.1570   4.3750   1.0750 -0.9765000 1.579000 
1 1 1    5   21   51 o   3.2070   0.8514   3.2640   1.1000   3.1510   1.3000 0.1128000 1.703000 
1 1 1    5   21   52 o   5.5220   0.7286   4.2750   1.0350   6.7680   1.0260 -2.492000 1.457000 
1 1 1    5   21   53 o   3.1290   0.8599   4.0070   1.4120   2.2520   0.9816 1.755000 1.720000 
1 1 1    5   21   54 o   3.9270   0.8255   4.4710   1.2490   3.3820   1.0790 1.089000 1.651000 
1 1 1    5   21   55 o   3.9500   0.7078   3.6520   1.0040   4.2480   0.9978 -0.5963000 1.416000 
1 1 1    5   21   56 o   3.8070   0.6814   3.3140   0.9886   4.3010   0.9381 -0.9870000 1.363000 
1 1 1    5   21   57 o   2.7480   0.6945   2.1660   0.9223   3.3300   1.0390 -1.164000 1.389000 
1 1 1    5   21   58 o   2.4260   0.6864   2.5340   0.9808   2.3170   0.9606 0.2166000 1.373000 
1 1 1    5   21   59 o   2.5020   0.6846   2.8690   1.0040   2.1350   0.9311 0.7337000 1.369000 
1 1 1    5   21   60 o   2.4600   0.6985   2.4580   0.9655   2.4630   1.0100 -0.4398000E-02 1.397000 
1 1 1    5   21   61 o   4.2570   0.6251   4.0050   0.8899   4.5080   0.8780 -0.5036000 1.250000 
1 1 1    5   21   62 o   2.4310   0.6915   2.2080   0.9330   2.6550   1.0210 -0.4470000 1.383000 
1 1 1    5   21   63 o   2.0410   0.6337   1.7940   0.8302   2.2870   0.9575 -0.4937000 1.267000 
1 1 1    5   21   64 o   1.6500   0.5530   1.8060   0.8299   1.4940   0.7312 0.3117000 1.106000 
1 1 1    5   21   65 o   2.4870   0.6938   2.4710   0.9688   2.5040   0.9933 -0.3376000E-01 1.388000 
1 1 1    5   21   66 o   2.3790   0.6391   3.0520   0.9965   1.7060   0.8005 1.346000 1.278000 
1 1 1    5   21   67 o   2.3810   0.6581   1.9490   0.8694   2.8130   0.9882 -0.8634000 1.316000 
1 1 1    5   21   68 o   3.0060   0.7027   3.3310   0.9785   2.6800   1.0090 0.6509000 1.405000 
1 1 1    5   21   69 f   2.2360   0.6538   2.4250   0.9503   2.0470   0.8982 0.3778000 1.308000 
1 1 1    5   21   70 o   3.3400   0.7444   3.2620   1.1130   3.4180   0.9887 -0.1566000 1.489000 
1 1 1    5   21   71 o   4.3530   0.6693   4.8890   0.9632   3.8170   0.9296 1.072000 1.339000 
1 1 1    5   21   72 o   3.9070   0.7029   4.2390   1.0380   3.5740   0.9478 0.6648000 1.406000 
1 1 1    5   21   73 o   2.4720   0.6732   2.0330   0.8716   2.9110   1.0260 -0.8782000 1.346000 
1 1 1    5   21   74 o   4.0490   0.6170   4.2860   0.8059   3.8120   0.9345 0.4735000 1.234000 
1 1 1    5   21   75 o   2.1430   0.6400   1.7890   0.8145   2.4970   0.9874 -0.7077000 1.280000 
1 1 1    5   21   76 o   2.6470   0.7329   1.9330   0.8509   3.3600   1.1940 -1.427000 1.466000 
1 1 1    5   21   77 o   2.4580   0.7111   2.5660   0.9714   2.3500   1.0390 0.2159000 1.422000 
1 1 1    5   21   78 o   2.1590   0.6260   2.5490   0.9463   1.7690   0.8197 0.7798000 1.252000 
1 1 1    5   21   79 o   3.2380   0.6291   4.2220   0.8428   2.2540   0.9343 1.968000 1.258000 
1 1 1    5   21   80 o   4.5800   0.6548   4.5990   0.7689   4.5610   1.0600 0.3868000E-01 1.310000 
1 1 1    5   21   81 o   4.4800   0.6739   3.4010   0.9362   5.5590   0.9697 -2.158000 1.348000 
1 1 1    5   21   82 o   3.1050   0.6452   1.5880   0.7565   4.6210   1.0450 -3.033000 1.290000 
1 1 1    5   21   83 o   2.9870   0.7260   3.2080   0.9643   2.7650   1.0860 0.4436000 1.452000 
1 1 1    5   21   84 o   3.2340   0.7310   3.9360   0.9413   2.5320   1.1190 1.404000 1.462000 
1 1 1    5   23    0 o   5.6020   0.9297   5.6020   0.9297   5.6020   0.9297 0.000000 0.000000 
1 1 1    5   23    1 o   5.2990   0.7024   5.8860   0.9160   4.7120   1.0650 1.174000 1.405000 
1 1 1    5   23    2 o   6.2860   0.6128   7.0190   0.7470   5.5520   0.9717 1.467000 1.226000 
1 1 1    5   23    3 o   5.9920   0.6232   5.5140   0.9452   6.4710   0.8124 -0.9567000 1.246000 
1 1 1    5   23    4 o   11.700   0.3682   11.970   0.4938   11.430   0.5463 0.5377000 0.7364000 
1 1 1    5   23    5 o   4.4210   0.7690   3.2710   1.1520   5.5700   1.0190 -2.299000 1.538000 
1 1 1    5   23    6 o   4.3930   0.8501   4.2930   1.1140   4.4940   1.2840 -0.2010000 1.700000 
1 1 1    5   23    7 o   6.4440   0.6426   6.2300   0.8597   6.6580   0.9554 -0.4282000 1.285000 
1 1 1    5   23    8 o   11.030   0.3882   11.180   0.5104   10.890   0.5850 0.2844000 0.7764000 
1 1 1    5   23    9 o   8.0280   0.4908   8.1400   0.6319   7.9170   0.7512 0.2235000 0.9817000 
1 1 1    5   23   10 o   11.270   0.3764   11.510   0.4878   11.030   0.5734 0.4888000 0.7529000 
1 1 1    5   23   11 o   4.7380   0.8575   4.6980   1.0110   4.7790   1.3850 -0.8033000E-01 1.715000 
1 1 1    5   23   12 o   6.9970   0.6256   5.9240   0.8462   8.0700   0.9217 -2.146000 1.251000 
1 1 1    5   23   13 o   5.9840   0.7701   6.5080   0.8501   5.4610   1.2840 1.047000 1.540000 
1 1 1    5   23   14 o   7.5240   0.6146   8.0300   0.6968   7.0170   1.0130 1.013000 1.229000 
1 1 1    5   23   15 o   8.9900   0.5304   8.5430   0.6889   9.4370   0.8067 -0.8931000 1.061000 
1 1 1    5   23   16 o   3.3580   0.8835   3.6750   1.2300   3.0410   1.2680 0.6337000 1.767000 
1 1 1    5   23   17 o   9.9820   0.5473   9.8080   0.7976   10.160   0.7497 -0.3478000 1.095000 
1 1 1    5   23   18 o   2.8530   0.8533   2.4940   1.1170   3.2120   1.2910 -0.7180000 1.707000 
1 1 1    5   23   19 o   8.3070   0.6381   8.7890   0.8355   7.8260   0.9647 0.9631000 1.276000 
1 1 1    5   23   20 o   4.3600   0.9627   4.0200   1.3230   4.7010   1.3990 -0.6814000 1.925000 
1 1 1    5   23   21 o   6.8100   0.6363   6.8680   0.9548   6.7530   0.8414 0.1143000 1.273000 
1 1 1    5   23   22 o   4.1750   0.9333   2.6870   1.0930   5.6630   1.5130 -2.976000 1.867000 
1 1 1    5   23   23 o   4.9980   0.8362   5.8800   0.7959   4.1170   1.4710 1.763000 1.672000 
1 1 1    5   23   24 o   3.8540   0.7634   3.3780   0.9664   4.3310   1.1820 -0.9529000 1.527000 
1 1 1    5   23   25 o   2.4310   0.7093   2.5500   0.9637   2.3120   1.0410 0.2377000 1.419000 
1 1 1    5   23   26 o   3.1970   0.8508   3.1060   0.9919   3.2880   1.3830 -0.1819000 1.702000 
1 1 1    5   23   27 f   2.5160   0.7961   1.7800   0.8196   3.2510   1.3650 -1.471000 1.592000 
1 1 1    5   23   28 o   6.2810   0.7668   6.3550   0.6007   6.2070   1.4110 0.1484000 1.534000 
1 1 1    5   23   29 o   2.3640   0.7527   2.1500   0.9081   2.5770   1.2010 -0.4263000 1.505000 
1 1 1    5   23   30 o   2.7260   0.8154   2.1430   0.8999   3.3090   1.3600 -1.166000 1.631000 
1 1 1    5   23   31 o   4.0850   0.6840   4.3280   0.8364   3.8430   1.0820 0.4847000 1.368000 
1 1 1    5   23   32 o   4.6740   0.5623   4.4290   0.7086   4.9190   0.8733 -0.4902000 1.125000 
1 1 1    5   23   33 o   4.9750   0.5229   4.4540   0.7280   5.4960   0.7507 -1.042000 1.046000 
1 1 1    5   23   34 o   4.6520   0.5884   5.1330   0.6297   4.1700   0.9941 0.9625000 1.177000 
1 1 1    5   23   35 o   5.0750   0.5192   4.7030   0.6692   5.4470   0.7941 -0.7445000 1.038000 
1 1 1    5   23   36 o   6.0690   0.4437   6.2540   0.5215   5.8830   0.7180 0.3707000 0.8874000 
1 1 1    5   23   37 o   5.3210   0.5036   5.2140   0.6437   5.4280   0.7746 -0.2141000 1.007000 
1 1 1    5   23   38 f   4.4290   0.6089   3.5150   0.8928   5.3430   0.8282 -1.827000 1.218000 
1 1 1    5   23   39 o   2.5220   0.7029   1.9810   0.9232   3.0630   1.0600 -1.082000 1.406000 
1 1 1    5   23   40 o   6.9730   0.4693   6.0780   0.7454   7.8690   0.5704 -1.790000 0.9386000 
1 1 1    5   23   41 f   3.3590   0.7401   2.8040   1.0490   3.9140   1.0450 -1.109000 1.480000 
1 1 1    5   23   42 o   3.0610   0.7255   2.9330   1.0060   3.1900   1.0450 -0.2568000 1.451000 
1 1 1    5   23   43 o   1.8640   0.6066   1.9160   0.8674   1.8130   0.8483 0.1029000 1.213000 
1 1 1    5   23   44 o   3.6680   0.6951   3.1740   0.9848   4.1620   0.9811 -0.9885000 1.390000 
1 1 1    5   23   45 o   2.6910   0.7031   2.4250   0.9516   2.9570   1.0350 -0.5322000 1.406000 
1 1 1    5   23   46 o   2.5740   0.6936   2.5230   0.9584   2.6250   1.0030 -0.1018000 1.387000 
1 1 1    5   23   47 o   3.4350   0.6915   3.7790   0.9221   3.0910   1.0310 0.6876000 1.383000 
1 1 1    5   23   48 o   2.9110   0.7108   2.8250   0.9824   2.9970   1.0280 -0.1723000 1.422000 
1 1 1    5   23   49 o   3.0250   0.7222   2.7580   0.9818   3.2920   1.0590 -0.5337000 1.444000 
1 1 1    5   23   50 o   3.0680   0.7220   3.0690   0.9936   3.0670   1.0480 0.1744000E-02 1.444000 
1 1 1    5   23   51 o   2.5470   0.6768   3.0400   0.9920   2.0540   0.9209 0.9857000 1.354000 
1 1 1    5   23   52 o   2.6640   0.6813   3.1610   0.9897   2.1680   0.9365 0.9933000 1.363000 
1 1 1    5   23   53 o   2.3350   0.6751   2.3650   0.9439   2.3050   0.9654 0.6044000E-01 1.350000 
1 1 1    5   23   54 o   5.0200   0.6720   3.5190   0.9470   6.5210   0.9537 -3.002000 1.344000 
1 1 1    5   23   55 f   1.9170   0.8528   1.9170   0.8528  ?   ?       ?      ? 
1 1 1    5   23   56 o   3.9620   0.8160   4.2200   1.2840   3.7040   1.0080 0.5159000 1.632000 
1 1 1    5   23   57 o   1.9190   0.6304   1.9470   0.9305   1.8910   0.8508 0.5640000E-01 1.261000 
1 1 1    5   23   58 o   2.3360   0.6620   1.9090   0.8573   2.7630   1.0090 -0.8533000 1.324000 
1 1 1    5   23   59 o   2.2420   0.6434   1.8580   0.8396   2.6270   0.9751 -0.7692000 1.287000 
1 1 1    5   23   60 o   2.4140   0.6790   2.0820   0.9461   2.7450   0.9742 -0.6633000 1.358000 
1 1 1    5   23   61 o   2.2660   0.6860   2.2370   0.9856   2.2960   0.9543 -0.5961000E-01 1.372000 
1 1 1    5   23   62 o   2.2940   0.6714   2.0170   0.9209   2.5720   0.9771 -0.5549000 1.343000 
1 1 1    5   23   63 o   2.6990   0.6435   3.6030   0.9870   1.7960   0.8259 1.807000 1.287000 
1 1 1    5   23   64 o   2.0130   0.6311   1.8550   0.8472   2.1720   0.9356 -0.3176000 1.262000 
1 1 1    5   23   65 o   3.6510   0.6752   3.3580   0.9819   3.9450   0.9272 -0.5870000 1.350000 
1 1 1    5   23   66 o   2.3480   0.7081   1.6970   0.7944   2.9990   1.1720 -1.301000 1.416000 
1 1 1    5   23   67 o   2.6270   0.6798   3.2550   0.9743   1.9990   0.9483 1.256000 1.360000 
1 1 1    5   23   68 o   1.9600   0.8800   1.9600   0.8800  ?   ?       ?      ? 
1 1 1    5   23   69 o   3.6350   0.7426   3.8890   0.8820   3.3810   1.1950 0.5089000 1.485000 
1 1 1    5   23   70 o   2.4240   0.7073   2.4720   0.9677   2.3760   1.0320 0.9616000E-01 1.415000 
1 1 1    5   23   71 o   2.1460   0.6035   2.8600   0.9836   1.4320   0.6997 1.427000 1.207000 
1 1 1    5   23   72 o   2.6860   0.6618   2.1130   0.8921   3.2600   0.9778 -1.147000 1.324000 
1 1 1    5   23   73 o   2.4730   0.6653   2.7890   0.9681   2.1570   0.9128 0.6323000 1.331000 
1 1 1    5   23   74 o   1.7840   0.5828   1.7600   0.8119   1.8080   0.8363 -0.4802000E-01 1.166000 
1 1 1    5   23   75 o   3.5850   0.7850   4.1700   1.2030   3.0010   1.0090 1.169000 1.570000 
1 1 1    5   23   76 o   2.3560   0.7412   2.1580   1.0130   2.5530   1.0820 -0.3956000 1.482000 
1 1 1    5   25    0 o   4.4400   0.6641   4.4400   0.6641   4.4400   0.6641 0.000000 0.000000 
1 1 1    5   25    1 o   3.6520   0.6258   3.2800   0.9915   4.0240   0.7638 -0.7442000 1.252000 
1 1 1    5   25    2 o   3.0820   0.6115   3.4590   0.8241   2.7050   0.9036 0.7541000 1.223000 
1 1 1    5   25    3 o   5.9440   0.3704   5.8840   0.5197   6.0050   0.5279 -0.1210000 0.7408000 
1 1 1    5   25    4 o   1.9170   0.5881   1.4290   0.6802   2.4040   0.9595 -0.9752000 1.176000 
1 1 1    5   25    5 o   1.8790   0.6078   1.7440   0.7779   2.0140   0.9340 -0.2705000 1.216000 
1 1 1    5   25    6 o   4.4500   0.6487   5.3690   0.5606   3.5320   1.1700 1.837000 1.297000 
1 1 1    5   25    7 o   1.6660   0.5639   1.3280   0.6412   2.0030   0.9277 -0.6755000 1.128000 
1 1 1    5   25    8 o   4.2100   0.6339   3.4690   0.7992   4.9520   0.9841 -1.483000 1.268000 
1 1 1    5   25    9 o   2.5890   0.6881   2.5600   0.8670   2.6180   1.0690 -0.5775000E-01 1.376000 
1 1 1    5   25   10 o   3.0100   0.7314   2.8610   0.8587   3.1590   1.1840 -0.2986000 1.463000 
1 1 1    5   25   11 o   3.9910   0.6392   2.1180   0.8494   5.8630   0.9556 -3.745000 1.278000 
1 1 1    5   25   12 o   2.9530   0.6521   2.0600   0.8396   3.8470   0.9979 -1.787000 1.304000 
1 1 1    5   25   13 o   4.0480   0.5787   4.3720   0.6636   3.7240   0.9483 0.6477000 1.157000 
1 1 1    5   25   14 o   3.7730   0.7362   3.6010   0.7872   3.9450   1.2440 -0.3439000 1.472000 
1 1 1    5   25   15 o   2.7160   0.7290   2.5590   0.8655   2.8720   1.1730 -0.3129000 1.458000 
1 1 1    5   25   16 o   5.7000   0.5202   4.8480   0.6176   6.5510   0.8373 -1.703000 1.040000 
1 1 1    5   25   17 o   2.0120   0.6353   1.8420   0.7973   2.1830   0.9893 -0.3413000 1.271000 
1 1 1    5   25   18 o   3.1230   0.7211   3.3280   0.8361   2.9170   1.1750 0.4114000 1.442000 
1 1 1    5   25   19 o   3.9110   0.6892   3.2020   0.8349   4.6190   1.0970 -1.417000 1.378000 
1 1 1    5   25   20 o   3.1470   0.7114   2.9500   0.8332   3.3430   1.1530 -0.3928000 1.423000 
1 1 1    5   25   21 o   2.0150   0.6198   2.0490   0.8224   1.9810   0.9277 0.6809000E-01 1.240000 
1 1 1    5   25   22 o   2.9490   0.7062   2.2840   0.8394   3.6140   1.1360 -1.330000 1.412000 
1 1 1    5   25   23 o   2.4790   0.6335   2.1230   0.8352   2.8350   0.9526 -0.7118000 1.267000 
1 1 1    5   25   24 f   4.5050   0.5841   5.1870   0.6241   3.8240   0.9874 1.362000 1.168000 
1 1 1    5   25   25 o   3.5730   0.5507   4.9360   0.5799   2.2100   0.9364 2.727000 1.101000 
1 1 1    5   25   26 o   3.1630   0.7640   2.9160   0.8556   3.4100   1.2660 -0.4934000 1.528000 
1 1 1    5   25   27 o   2.1710   0.6664   2.0620   0.8425   2.2790   1.0330 -0.2173000 1.333000 
1 1 1    5   25   28 o   2.5750   0.5853   3.3390   0.8232   1.8100   0.8324 1.529000 1.171000 
1 1 1    5   25   29 o   1.7950   0.5736   1.8540   0.8002   1.7350   0.8221 0.1182000 1.147000 
1 1 1    5   25   30 o   4.1800   0.5927   4.1590   0.7185   4.2020   0.9429 -0.4338000E-01 1.185000 
1 1 1    5   25   31 o   1.9900   0.6056   1.7600   0.7789   2.2200   0.9276 -0.4599000 1.211000 
1 1 1    5   25   32 o   4.7620   0.4848   4.3790   0.6484   5.1450   0.7208 -0.7652000 0.9695000 
1 1 1    5   25   33 o   3.6930   0.5628   2.0240   0.8330   5.3630   0.7570 -3.339000 1.126000 
1 1 1    5   25   34 f   3.7400   0.6004   3.6610   0.7530   3.8190   0.9355 -0.1582000 1.201000 
1 1 1    5   25   35 o   4.1760   0.5450   3.9320   0.7222   4.4210   0.8164 -0.4885000 1.090000 
1 1 1    5   25   36 o   2.3090   0.6283   2.5240   0.8563   2.0940   0.9198 0.4299000 1.257000 
1 1 1    5   25   37 o   1.7490   0.5606   1.6150   0.7341   1.8830   0.8475 -0.2677000 1.121000 
1 1 1    5   25   38 o   3.4660   0.6148   2.6160   0.8573   4.3150   0.8815 -1.699000 1.230000 
1 1 1    5   25   39 o   1.7100   0.5548   1.1420   0.5690   2.2780   0.9527 -1.136000 1.110000 
1 1 1    5   25   40 o   2.4170   0.6563   2.8030   0.9609   2.0310   0.8941 0.7718000 1.313000 
1 1 1    5   25   41 o   2.2510   0.6026   2.6790   0.8614   1.8220   0.8429 0.8570000 1.205000 
1 1 1    5   25   42 o   1.9810   0.6057   1.5830   0.7199   2.3780   0.9744 -0.7952000 1.211000 
1 1 1    5   25   43 o   1.7650   0.5808   1.7700   0.8164   1.7600   0.8264 0.1006000E-01 1.162000 
1 1 1    5   25   44 o   2.6190   0.6717   3.1710   0.9971   2.0670   0.9004 1.105000 1.343000 
1 1 1    5   25   45 o   2.1880   0.6561   1.9710   0.8633   2.4050   0.9883 -0.4339000 1.312000 
1 1 1    5   25   46 f   2.2490   0.6465   1.8590   0.8314   2.6390   0.9902 -0.7803000 1.293000 
1 1 1    5   25   47 o   2.3070   0.6531   1.8390   0.8288   2.7750   1.0100 -0.9357000 1.306000 
1 1 1    5   25   48 o   2.4510   0.6715   2.1440   0.8980   2.7580   0.9986 -0.6139000 1.343000 
1 1 1    5   25   49 o   2.4120   0.6870   2.9240   1.0710   1.8990   0.8608 1.025000 1.374000 
1 1 1    5   25   50 o   2.4970   0.7099   2.4610   1.0450   2.5330   0.9614 -0.7163000E-01 1.420000 
1 1 1    5   25   51 o   2.8890   0.7027   3.9270   1.0960   1.8510   0.8802 2.077000 1.405000 
1 1 1    5   25   52 o   2.5400   0.7066   1.7710   0.8116   3.3090   1.1570 -1.538000 1.413000 
1 1 1    5   25   53 o   2.6010   0.6883   3.0240   0.9649   2.1770   0.9817 0.8462000 1.377000 
1 1 1    5   25   54 o   2.9050   0.6766   1.6380   0.7749   4.1720   1.1090 -2.534000 1.353000 
1 1 1    5   25   55 o   2.7440   0.7339   1.7920   0.8272   3.6970   1.2130 -1.905000 1.468000 
1 1 1    5   25   56 o   2.2510   0.7018   2.1300   0.9051   2.3730   1.0730 -0.2433000 1.404000 
1 1 1    5   25   57 o   4.4520   0.8326   4.4520   0.8326  ?   ?       ?      ? 
1 1 1    5   25   58 o   2.1220   0.9020   2.1220   0.9020  ?   ?       ?      ? 
1 1 1    5   25   59 o   2.4820   0.7267   2.5320   1.1000   2.4330   0.9499 0.9907000E-01 1.453000 
1 1 1    5   25   60 o   1.7630   0.6001   1.9530   0.9317   1.5740   0.7567 0.3781000 1.200000 
1 1 1    5   25   61 o   3.6200   0.8200   4.1500   1.2950   3.0890   1.0070 1.060000 1.640000 
1 1 1    5   25   62 o   2.0840   0.6692   2.1080   1.0000   2.0600   0.8893 0.4856000E-01 1.338000 
1 1 1    5   25   63 o   2.7220   0.7411   2.6920   1.1200   2.7520   0.9714 -0.5940000E-01 1.482000 
1 1 1    5   25   64 o   3.3950   0.6984   3.1730   1.0010   3.6170   0.9739 -0.4439000 1.397000 
1 1 1    5   25   65 o   2.7450   0.5971   1.7470   0.8116   3.7420   0.8760 -1.995000 1.194000 
1 1 1    5   25   66 o   2.1380   0.6424   2.2640   0.9334   2.0110   0.8830 0.2526000 1.285000 
1 1 1    5   27    0 o   2.3810   0.8868   2.3810   0.8868   2.3810   0.8868 0.000000 0.000000 
1 1 1    5   27    1 o   2.0850   0.5879   2.3280   0.8662   1.8420   0.7951 0.4859000 1.176000 
1 1 1    5   27    2 o   2.4620   0.6397   2.3740   0.8692   2.5490   0.9389 -0.1750000 1.279000 
1 1 1    5   27    3 o   2.3230   0.6123   1.8320   0.7843   2.8130   0.9404 -0.9803000 1.225000 
1 1 1    5   27    4 o   2.1840   0.6144   2.0850   0.8276   2.2830   0.9084 -0.1979000 1.229000 
1 1 1    5   27    5 o   1.9410   0.5899   2.0290   0.8251   1.8530   0.8431 0.1764000 1.180000 
1 1 1    5   27    6 o   2.9630   0.6568   2.3900   0.8824   3.5350   0.9732 -1.145000 1.314000 
1 1 1    5   27    7 o   1.7170   0.5554   1.5860   0.7348   1.8480   0.8331 -0.2613000 1.111000 
1 1 1    5   27    8 o   1.6530   0.5392   1.5160   0.7096   1.7900   0.8122 -0.2740000 1.078000 
1 1 1    5   27    9 o   2.4380   0.6296   2.0270   0.8270   2.8480   0.9495 -0.8208000 1.259000 
1 1 1    5   27   10 f   2.1200   0.6220   2.0970   0.8369   2.1430   0.9203 -0.4607000E-01 1.244000 
1 1 1    5   27   11 o   2.6640   0.5406   3.7080   0.7573   1.6200   0.7717 2.088000 1.081000 
1 1 1    5   27   12 o   2.3820   0.5983   1.5910   0.7321   3.1730   0.9465 -1.583000 1.197000 
1 1 1    5   27   13 o   2.4330   0.6406   2.0720   0.8455   2.7940   0.9625 -0.7216000 1.281000 
1 1 1    5   27   14 o   2.6030   0.5476   1.3710   0.6576   3.8350   0.8759 -2.464000 1.095000 
1 1 1    5   27   15 o   2.5910   0.6641   2.3690   0.8589   2.8130   1.0130 -0.4449000 1.328000 
1 1 1    5   27   16 o   3.8230   0.5791   3.0320   0.8687   4.6150   0.7660 -1.583000 1.158000 
1 1 1    5   27   17 o   3.2220   0.6032   2.4020   0.8567   4.0420   0.8494 -1.641000 1.206000 
1 1 1    5   27   18 o   2.4640   0.6540   2.6610   0.8457   2.2670   0.9977 0.3944000 1.308000 
1 1 1    5   27   19 o   2.6120   0.7085   2.4380   0.8559   2.7860   1.1290 -0.3479000 1.417000 
1 1 1    5   27   20 o   2.2840   0.6762   2.0420   0.8477   2.5270   1.0540 -0.4854000 1.352000 
1 1 1    5   27   21 o   2.3270   0.6754   1.8200   0.7905   2.8340   1.0950 -1.014000 1.351000 
1 1 1    5   27   22 o   2.9970   0.7323   2.6830   0.8636   3.3100   1.1830 -0.6275000 1.465000 
1 1 1    5   27   23 o   2.9940   0.7224   2.5490   0.8634   3.4390   1.1580 -0.8907000 1.445000 
1 1 1    5   27   24 o   2.4990   0.6926   1.6920   0.7591   3.3070   1.1590 -1.615000 1.385000 
1 1 1    5   27   25 o   1.9620   0.5942   2.1820   0.8377   1.7420   0.8430 0.4400000 1.188000 
1 1 1    5   27   26 o   2.6230   0.6902   2.7490   0.8669   2.4970   1.0740 0.2525000 1.380000 
1 1 1    5   27   27 o   2.2370   0.6764   1.8360   0.7967   2.6380   1.0930 -0.8025000 1.353000 
1 1 1    5   27   28 o   2.9920   0.7338   2.5780   0.9259   3.4050   1.1390 -0.8270000 1.468000 
1 1 1    5   27   29 o   2.1520   0.6660   1.8190   0.7883   2.4850   1.0740 -0.6662000 1.332000 
1 1 1    5   27   30 o   2.3210   0.8513   2.3210   0.8513  ?   ?       ?      ? 
1 1 1    5   27   31 o   2.3680   0.8655   2.3680   0.8655  ?   ?       ?      ? 
1 1 1    5   27   32 o   2.1460   0.6620   1.8330   0.7866   2.4590   1.0650 -0.6254000 1.324000 
1 1 1    5   27   33 o   3.7450   0.6885   2.8980   0.8749   4.5920   1.0630 -1.695000 1.377000 
1 1 1    5   27   34 o   1.6750   0.5507   1.4250   0.6889   1.9250   0.8593 -0.4998000 1.101000 
1 1 1    5   27   35 o   3.0780   0.6841   3.2720   0.9146   2.8850   1.0180 0.3867000 1.368000 
1 1 1    5   27   36 o   2.2710   0.6315   1.7580   0.7952   2.7840   0.9812 -1.026000 1.263000 
1 1 1    5   27   37 o   2.8050   0.6929   2.3630   0.9267   3.2460   1.0300 -0.8825000 1.386000 
1 1 1    5   27   38 o   1.6550   0.5395   1.6510   0.7440   1.6600   0.7815 -0.9339000E-02 1.079000 
1 1 1    5   27   39 o   3.1050   0.6302   3.4540   0.7849   2.7570   0.9861 0.6969000 1.260000 
1 1 1    5   27   40 o   2.5160   0.6314   1.7610   0.8011   3.2710   0.9761 -1.510000 1.263000 
1 1 1    5   27   41 o   2.7480   0.6911   2.7200   0.9630   2.7760   0.9915 -0.5596000E-01 1.382000 
1 1 1    5   27   42 o   2.7670   0.7366   1.9360   0.8447   3.5970   1.2070 -1.660000 1.473000 
1 1 1    5   27   43 o   1.9450   0.6360   1.9010   0.8388   1.9890   0.9563 -0.8781000E-01 1.272000 
1 1 1    5   27   44 o   2.0970   0.6697   1.7080   0.7854   2.4850   1.0850 -0.7767000 1.339000 
1 1 1    5   27   45 o   2.3820   0.6893   2.7060   0.9730   2.0580   0.9767 0.6484000 1.379000 
1 1 1    5   27   46 o   3.5890   0.6119   2.6740   0.8737   4.5040   0.8571 -1.830000 1.224000 
1 1 1    5   27   47 o   2.9950   0.6554   2.1930   0.9177   3.7970   0.9360 -1.605000 1.311000 
1 1 1    5   27   48 o   2.4400   0.6809   2.6730   0.9765   2.2080   0.9491 0.4653000 1.362000 
1 1 1    5   27   49 o   1.7430   0.5644   1.3330   0.6632   2.1530   0.9133 -0.8200000 1.129000 
1 1 1    5   27   50 o   2.2520   0.6615   2.2960   0.9401   2.2080   0.9309 0.8778000E-01 1.323000 
1 1 1    5   27   51 o   1.6940   0.5580   1.3940   0.6839   1.9940   0.8820 -0.6006000 1.116000 
1 1 1    5   27   52 o   2.8340   0.6888   3.0790   0.9798   2.5890   0.9684 0.4904000 1.378000 
1 1 1    5   27   53 o   2.4150   0.6763   2.6970   0.9940   2.1320   0.9174 0.5655000 1.353000 
1 1 1    5   29    0 o   2.4190   1.0540   2.4190   1.0540   2.4190   1.0540 0.000000 0.000000 
1 1 1    5   29    1 o   1.5830   0.5441   1.2420   0.6226   1.9240   0.8925 -0.6817000 1.088000 
1 1 1    5   29    2 o   2.2030   0.6587   1.7440   0.7939   2.6630   1.0510 -0.9189000 1.317000 
1 1 1    5   29    3 o   2.4320   0.7069   2.3790   0.9167   2.4840   1.0760 -0.1050000 1.414000 
1 1 1    5   29    4 o   3.3350   0.6971   3.8690   0.8805   2.8010   1.0810 1.068000 1.394000 
1 1 1    5   29    5 o   2.0780   0.6523   1.8580   0.8416   2.2990   0.9967 -0.4418000 1.305000 
1 1 1    5   29    6 o   3.0260   0.7336   3.2780   0.9502   2.7730   1.1180 0.5056000 1.467000 
1 1 1    5   29    7 o   2.1730   0.6661   1.9010   0.8525   2.4460   1.0240 -0.5447000 1.332000 
1 1 1    5   29    8 o   3.3980   0.7377   3.0470   0.9728   3.7500   1.1090 -0.7035000 1.475000 
1 1 1    5   29    9 o   2.3250   0.6836   2.4290   0.9268   2.2220   1.0050 0.2072000 1.367000 
1 1 1    5   29   10 o   1.9860   0.6321   1.4200   0.6896   2.5520   1.0600 -1.132000 1.264000 
1 1 1    5   29   11 o   2.2840   0.6873   2.2560   0.9318   2.3120   1.0110 -0.5619000E-01 1.375000 
1 1 1    5   29   12 o   2.1590   0.6779   1.6750   0.7854   2.6430   1.1050 -0.9677000 1.356000 
1 1 1    5   29   13 o   2.6660   0.6688   3.2100   0.9315   2.1210   0.9599 1.089000 1.338000 
1 1 1    5   29   14 o   2.9490   0.7450   2.7460   0.9733   3.1530   1.1280 -0.4070000 1.490000 
1 1 1    5   29   15 o   2.3400   0.7043   2.1720   0.8998   2.5090   1.0840 -0.3374000 1.409000 
1 1 1    5   29   16 o   2.6360   0.7279   2.3830   0.9472   2.8900   1.1060 -0.5078000 1.456000 
1 1 1    5   29   17 o   2.3670   0.6842   2.2200   0.8833   2.5150   1.0450 -0.2953000 1.368000 
1 1 1    5   29   18 o   2.2670   0.6894   1.8650   0.8318   2.6690   1.1000 -0.8038000 1.379000 
1 1 1    5   29   19 f   2.5880   0.7155   2.2060   0.9051   2.9700   1.1090 -0.7646000 1.431000 
1 1 1    5   29   20 o   2.5740   0.6973   2.1910   0.8495   2.9570   1.1060 -0.7664000 1.395000 
1 1 1    5   29   21 o   2.4020   0.6799   1.9930   0.8074   2.8110   1.0940 -0.8176000 1.360000 
1 1 1    5   29   22 o   2.2310   0.6622   1.6130   0.7364   2.8500   1.1010 -1.236000 1.324000 
1 1 1    5   29   23 o   2.2700   0.6859   1.9490   0.8296   2.5900   1.0920 -0.6418000 1.372000 
1 1 1    5   29   24 o   2.4280   0.6743   2.4800   0.8576   2.3760   1.0410 0.1044000 1.349000 
1 1 1    5   29   25 o   3.4940   0.8178   3.4940   0.8178  ?   ?       ?      ? 
1 1 1    5   29   26 o   1.6400   0.7431   1.6400   0.7431  ?   ?       ?      ? 
1 1 1    5   29   27 o   2.0420   0.8439   2.0420   0.8439  ?   ?       ?      ? 
1 1 1    5   29   28 o   2.1260   0.6438   1.9900   0.8159   2.2620   0.9962 -0.2718000 1.288000 
1 1 1    5   29   29 o   2.1520   0.6661   1.5340   0.7137   2.7710   1.1250 -1.237000 1.332000 
1 1 1    5   29   30 o   2.1110   0.5903   2.4520   0.8567   1.7700   0.8124 0.6819000 1.181000 
1 1 1    5   29   31 o   2.5150   0.6386   1.8740   0.8192   3.1570   0.9798 -1.283000 1.277000 
1 1 1    5   29   32 o   1.7700   0.5705   1.7140   0.7843   1.8270   0.8286 -0.1124000 1.141000 
1 1 1    5   29   33 o   1.7870   0.5699   1.7520   0.7748   1.8220   0.8359 -0.7043000E-01 1.140000 
1 1 1    5   29   34 o   2.9490   0.7273   2.6800   0.8449   3.2170   1.1840 -0.5361000 1.455000 
1 1 1    5   29   35 f   2.3640   0.7651   2.6150   1.1520   2.1140   1.0070 0.5011000 1.530000 
1 1 1    6    0    0 o   83.680   0.7188   83.680   0.7188   83.680   0.7188 0.000000 0.000000 
1 1 1    6    0    1 o   38.500   0.2386   38.500   0.2386   38.500   0.2386 0.000000 0.000000 
1 1 1    6    0    2 f   29.790   0.1878   29.790   0.1878   29.790   0.1878 0.000000 0.000000 
1 1 1    6    0    3 o   33.730   0.2108   33.730   0.2108   33.730   0.2108 0.000000 0.000000 
1 1 1    6    0    4 o   11.700   0.1075   11.700   0.1075   11.700   0.1075 0.000000 0.000000 
1 1 1    6    0    5 o   22.630   0.1702   22.630   0.1702   22.630   0.1702 0.000000 0.000000 
1 1 1    6    0    6 o   22.320   0.1687   22.320   0.1687   22.320   0.1687 0.000000 0.000000 
1 1 1    6    0    7 o   25.810   0.2348   25.810   0.2348   25.810   0.2348 0.000000 0.000000 
1 1 1    6    0    8 o   54.510   0.6686   54.510   0.6686   54.510   0.6686 0.000000 0.000000 
1 1 1    6    0    9 o   28.310   0.3626   28.310   0.3626   28.310   0.3626 0.000000 0.000000 
1 1 1    6    0   10 o   6.4900   0.1906   6.4900   0.1906   6.4900   0.1906 0.000000 0.000000 
1 1 1    6    0   11 o   13.290   0.1457   13.290   0.1457   13.290   0.1457 0.000000 0.000000 
1 1 1    6    0   12 o   3.0760   0.1944   3.0760   0.1944   3.0760   0.1944 0.000000 0.000000 
1 1 1    6    0   13 o   34.570   0.4335   34.570   0.4335   34.570   0.4335 0.000000 0.000000 
1 1 1    6    0   14 o   24.200   0.3170   24.200   0.3170   24.200   0.3170 0.000000 0.000000 
1 1 1    6    0   16 o   31.340   0.2291   31.340   0.2291   31.340   0.2291 0.000000 0.000000 
1 1 1    6    0   17 o   5.8400   0.1125   5.8400   0.1125   5.8400   0.1125 0.000000 0.000000 
1 1 1    6    0   18 o   3.7070   0.1868   3.7070   0.1868   3.7070   0.1868 0.000000 0.000000 
1 1 1    6    0   19 o   60.920   0.3731   60.920   0.3731   60.920   0.3731 0.000000 0.000000 
1 1 1    6    0   20 o   52.460   0.3225   52.460   0.3225   52.460   0.3225 0.000000 0.000000 
1 1 1    6    0   21 o   25.410   0.1653   25.410   0.1653   25.410   0.1653 0.000000 0.000000 
1 1 1    6    0   22 o   29.190   0.2160   29.190   0.2160   29.190   0.2160 0.000000 0.000000 
1 1 1    6    0   23 o   25.640   0.1669   25.640   0.1669   25.640   0.1669 0.000000 0.000000 
1 1 1    6    0   24 o   36.430   0.2284   36.430   0.2284   36.430   0.2284 0.000000 0.000000 
1 1 1    6    0   25 o   16.790   0.1210   16.790   0.1210   16.790   0.1210 0.000000 0.000000 
1 1 1    6    0   26 o   34.060   0.2148   34.060   0.2148   34.060   0.2148 0.000000 0.000000 
1 1 1    6    0   27 o   22.220   0.1491   22.220   0.1491   22.220   0.1491 0.000000 0.000000 
1 1 1    6    0   28 o   13.760   0.1088   13.760   0.1088   13.760   0.1088 0.000000 0.000000 
1 1 1    6    0   29 o   8.0400   0.1068   8.0400   0.1068   8.0400   0.1068 0.000000 0.000000 
1 1 1    6    0   30 o   2.1420   0.2103   2.1420   0.2103   2.1420   0.2103 0.000000 0.000000 
1 1 1    6    0   31 o   18.210   0.1300   18.210   0.1300   18.210   0.1300 0.000000 0.000000 
1 1 1    6    0   32 o   7.5660   0.0989   7.5660   0.0989   7.5660   0.0989 0.000000 0.000000 
1 1 1    6    0   33 o   9.6530   0.1171   9.6530   0.1171   9.6530   0.1171 0.000000 0.000000 
1 1 1    6    0   34 o   4.4880   0.1273   4.4880   0.1273   4.4880   0.1273 0.000000 0.000000 
1 1 1    6    0   35 o   3.3360   0.1587   3.3360   0.1587   3.3360   0.1587 0.000000 0.000000 
1 1 1    6    0   36 o   21.730   0.1713   21.730   0.1713   21.730   0.1713 0.000000 0.000000 
1 1 1    6    0   37 o   7.6770   0.1417   7.6770   0.1417   7.6770   0.1417 0.000000 0.000000 
1 1 1    6    0   38 o   1.2970   0.4063   1.2970   0.4063   1.2970   0.4063 0.000000 0.000000 
1 1 1    6    0   39 o   4.9640   0.1466   4.9640   0.1466   4.9640   0.1466 0.000000 0.000000 
1 1 1    6    0   40 o   10.980   0.1100   10.980   0.1100   10.980   0.1100 0.000000 0.000000 
1 1 1    6    0   41 o   15.030   0.1400   15.030   0.1400   15.030   0.1400 0.000000 0.000000 
1 1 1    6    0   42 o   9.2630   0.1260   9.2630   0.1260   9.2630   0.1260 0.000000 0.000000 
1 1 1    6    0   43 o   7.0670   0.1514   7.0670   0.1514   7.0670   0.1514 0.000000 0.000000 
1 1 1    6    0   44 o   14.810   0.1495   14.810   0.1495   14.810   0.1495 0.000000 0.000000 
1 1 1    6    0   45 o   25.480   0.1736   25.480   0.1736   25.480   0.1736 0.000000 0.000000 
1 1 1    6    0   46 o   3.9490   0.1864   3.9490   0.1864   3.9490   0.1864 0.000000 0.000000 
1 1 1    6    0   47 o   11.180   0.1193   11.180   0.1193   11.180   0.1193 0.000000 0.000000 
1 1 1    6    0   48 o   2.0930   0.3556   2.0930   0.3556   2.0930   0.3556 0.000000 0.000000 
1 1 1    6    0   49 o   8.8240   0.1265   8.8240   0.1265   8.8240   0.1265 0.000000 0.000000 
1 1 1    6    0   50 o   1.1600   0.4403   1.1600   0.4403   1.1600   0.4403 0.000000 0.000000 
1 1 1    6    0   51 o   13.150   0.1275   13.150   0.1275   13.150   0.1275 0.000000 0.000000 
1 1 1    6    0   52 o   5.9580   0.1599   5.9580   0.1599   5.9580   0.1599 0.000000 0.000000 
1 1 1    6    0   53 o   7.2440   0.1496   7.2440   0.1496   7.2440   0.1496 0.000000 0.000000 
1 1 1    6    0   54 o   15.920   0.1380   15.920   0.1380   15.920   0.1380 0.000000 0.000000 
1 1 1    6    0   55 o   24.080   0.1720   24.080   0.1720   24.080   0.1720 0.000000 0.000000 
1 1 1    6    0   56 o   16.810   0.1434   16.810   0.1434   16.810   0.1434 0.000000 0.000000 
1 1 1    6    0   57 o   15.020   0.1390   15.020   0.1390   15.020   0.1390 0.000000 0.000000 
1 1 1    6    0   58 o   22.470   0.1665   22.470   0.1665   22.470   0.1665 0.000000 0.000000 
1 1 1    6    0   59 o   26.840   0.1879   26.840   0.1879   26.840   0.1879 0.000000 0.000000 
1 1 1    6    0   60 o   19.980   0.1571   19.980   0.1571   19.980   0.1571 0.000000 0.000000 
1 1 1    6    0   61 o   4.4960   0.2356   4.4960   0.2356   4.4960   0.2356 0.000000 0.000000 
1 1 1    6    0   62 o   33.210   0.2217   33.210   0.2217   33.210   0.2217 0.000000 0.000000 
1 1 1    6    0   63 o   21.590   0.1884   21.590   0.1884   21.590   0.1884 0.000000 0.000000 
1 1 1    6    0   64 o   0.9047   0.4301   0.9047   0.4301   0.9047   0.4301 0.000000 0.000000 
1 1 1    6    0   65 o   24.700   0.2082   24.700   0.2082   24.700   0.2082 0.000000 0.000000 
1 1 1    6    0   66 o   30.310   0.2405   30.310   0.2405   30.310   0.2405 0.000000 0.000000 
1 1 1    6    0   67 o   14.360   0.2097   14.360   0.2097   14.360   0.2097 0.000000 0.000000 
1 1 1    6    0   68 o   8.9510   0.1905   8.9510   0.1905   8.9510   0.1905 0.000000 0.000000 
1 1 1    6    0   69 o   3.6930   0.3288   3.6930   0.3288   3.6930   0.3288 0.000000 0.000000 
1 1 1    6    0   70 o   2.0050   0.6413   2.0050   0.6413   2.0050   0.6413 0.000000 0.000000 
1 1 1    6    0   71 o   3.5880   0.4451   3.5880   0.4451   3.5880   0.4451 0.000000 0.000000 
1 1 1    6    0   72 o   17.730   0.1939   17.730   0.1939   17.730   0.1939 0.000000 0.000000 
1 1 1    6    0   73 o   27.380   0.1987   27.380   0.1987   27.380   0.1987 0.000000 0.000000 
1 1 1    6    0   74 o   13.610   0.1651   13.610   0.1651   13.610   0.1651 0.000000 0.000000 
1 1 1    6    0   75 o   4.4460   0.3298   4.4460   0.3298   4.4460   0.3298 0.000000 0.000000 
1 1 1    6    0   76 o   34.210   0.2338   34.210   0.2338   34.210   0.2338 0.000000 0.000000 
1 1 1    6    0   77 o   8.3230   0.2134   8.3230   0.2134   8.3230   0.2134 0.000000 0.000000 
1 1 1    6    0   78 o   3.8820   0.4091   3.8820   0.4091   3.8820   0.4091 0.000000 0.000000 
1 1 1    6    0   79 o   16.740   0.1736   16.740   0.1736   16.740   0.1736 0.000000 0.000000 
1 1 1    6    0   80 o   14.000   0.1783   14.000   0.1783   14.000   0.1783 0.000000 0.000000 
1 1 1    6    0   81 o   11.830   0.1912   11.830   0.1912   11.830   0.1912 0.000000 0.000000 
1 1 1    6    0   82 o   17.640   0.1805   17.640   0.1805   17.640   0.1805 0.000000 0.000000 
1 1 1    6    0   83 o   1.4280   0.6259   1.4280   0.6259   1.4280   0.6259 0.000000 0.000000 
1 1 1    6    0   84 o   14.970   0.1845   14.970   0.1845   14.970   0.1845 0.000000 0.000000 
1 1 1    6    0   85 o   8.8900   0.2387   8.8900   0.2387   8.8900   0.2387 0.000000 0.000000 
1 1 1    6    0   86 o   15.490   0.2136   15.490   0.2136   15.490   0.2136 0.000000 0.000000 
1 1 1    6    0   87 o   1.7970   0.7086   1.7970   0.7086   1.7970   0.7086 0.000000 0.000000 
1 1 1    6    0   88 o   4.4060   0.5895   4.4060   0.5895   4.4060   0.5895 0.000000 0.000000 
1 1 1    6    0   89 o   10.750   0.2998   10.750   0.2998   10.750   0.2998 0.000000 0.000000 
1 1 1    6    0   90 o   2.9930   0.6816   2.9930   0.6816   2.9930   0.6816 0.000000 0.000000 
1 1 1    6    0   91 o   14.170   0.2056   14.170   0.2056   14.170   0.2056 0.000000 0.000000 
1 1 1    6    0   92 o   13.330   0.2388   13.330   0.2388   13.330   0.2388 0.000000 0.000000 
1 1 1    6    0   93 o   11.350   0.3094   11.350   0.3094   11.350   0.3094 0.000000 0.000000 
1 1 1    6    0   94 o   10.390   0.2791   10.390   0.2791   10.390   0.2791 0.000000 0.000000 
1 1 1    6    0   95 o   6.8560   0.3155   6.8560   0.3155   6.8560   0.3155 0.000000 0.000000 
1 1 1    6    0   96 o   2.9440   0.8033   2.9440   0.8033   2.9440   0.8033 0.000000 0.000000 
1 1 1    6    0   97 o   3.6180   0.6965   3.6180   0.6965   3.6180   0.6965 0.000000 0.000000 
1 1 1    6    0   98 o   6.4310   0.4158   6.4310   0.4158   6.4310   0.4158 0.000000 0.000000 
1 1 1    6    0   99 o   15.220   0.2079   15.220   0.2079   15.220   0.2079 0.000000 0.000000 
1 1 1    6    0  100 o   7.9040   0.2923   7.9040   0.2923   7.9040   0.2923 0.000000 0.000000 
1 1 1    6    0  101 o   7.2670   0.3019   7.2670   0.3019   7.2670   0.3019 0.000000 0.000000 
1 1 1    6    0  102 o   14.930   0.2098   14.930   0.2098   14.930   0.2098 0.000000 0.000000 
1 1 1    6    0  103 o   10.580   0.2377   10.580   0.2377   10.580   0.2377 0.000000 0.000000 
1 1 1    6    0  104 o   1.3920   0.6355   1.3920   0.6355   1.3920   0.6355 0.000000 0.000000 
1 1 1    6    0  105 f   1.3540   0.6296   1.3540   0.6296   1.3540   0.6296 0.000000 0.000000 
1 1 1    6    0  106 o   4.5120   0.5034   4.5120   0.5034   4.5120   0.5034 0.000000 0.000000 
1 1 1    6    0  107 o   1.6830   0.7442   1.6830   0.7442   1.6830   0.7442 0.000000 0.000000 
1 1 1    6    0  108 o   2.7570   0.8043   2.7570   0.8043   2.7570   0.8043 0.000000 0.000000 
1 1 1    6    0  109 o   11.570   0.2287   11.570   0.2287   11.570   0.2287 0.000000 0.000000 
1 1 1    6    0  110 o   2.7000   0.7331   2.7000   0.7331   2.7000   0.7331 0.000000 0.000000 
1 1 1    6    0  111 o   2.3490   0.7513   2.3490   0.7513   2.3490   0.7513 0.000000 0.000000 
1 1 1    6    0  112 o   1.3630   0.6352   1.3630   0.6352   1.3630   0.6352 0.000000 0.000000 
1 1 1    6    0  113 o   3.5550   0.6496   3.5550   0.6496   3.5550   0.6496 0.000000 0.000000 
1 1 1    6    0  114 o   7.8190   0.3135   7.8190   0.3135   7.8190   0.3135 0.000000 0.000000 
1 1 1    6    0  115 o   1.5020   0.6607   1.5020   0.6607   1.5020   0.6607 0.000000 0.000000 
1 1 1    6    2    0 o   78.700   0.6752   78.700   0.6752   78.700   0.6752 0.000000 0.000000 
1 1 1    6    2    1 o   15.500   0.1050   15.540   0.1491   15.460   0.1479 0.8090000E-01 0.2101000 
1 1 1    6    2    2 o   23.930   0.1513   24.030   0.2149   23.830   0.2130 0.1991000 0.3025000 
1 1 1    6    2    3 o   51.130   0.3120   51.200   0.4419   51.060   0.4405 0.1445000 0.6240000 
1 1 1    6    2    4 o   60.870   0.3705   60.940   0.5247   60.800   0.5232 0.1416000 0.7410000 
1 1 1    6    2    5 o   40.130   0.2465   40.070   0.3481   40.200   0.3490 -0.1251000 0.4930000 
1 1 1    6    2    6 o   33.980   0.2101   34.000   0.2973   33.960   0.2969 0.3482000E-01 0.4201000 
1 1 1    6    2    7 o   34.000   0.1930   33.940   0.2968   34.070   0.2468 -0.1279000 0.3860000 
1 1 1    6    2    8 o   20.470   0.1574  ?   ?    20.470   0.1574      ?      ? 
1 1 1    6    2    9 o   13.400   0.1155  ?   ?    13.400   0.1155      ?      ? 
1 1 1    6    2   10 o   16.440   0.1349   16.450   0.2081   16.420   0.1717 0.3349000E-01 0.2698000 
1 1 1    6    2   11 o   50.810   0.3124   50.830   0.4403   50.780   0.4434 0.5501000E-01 0.6248000 
1 1 1    6    2   12 o   26.940   0.1986   26.620   0.3420   27.260   0.2019 -0.6398000 0.3971000 
1 1 1    6    2   13 o   31.640   0.2031   31.390   0.2864   31.880   0.2880 -0.4902000 0.4061000 
1 1 1    6    2   14 o   23.310   0.1841   23.660   0.1868   22.960   0.3173 0.6971000 0.3682000 
1 1 1    6    2   15 o   40.640   0.2332   40.340   0.2941   40.930   0.3620 -0.5882000 0.4664000 
1 1 1    6    2   16 o   9.2480   0.1041   9.1880   0.1510   9.3080   0.1434 -0.1201000 0.2083000 
1 1 1    6    2   17 o   1.8320   0.2674   1.8530   0.4157   1.8110   0.3365 0.4178000E-01 0.5348000 
1 1 1    6    2   18 o   39.440   0.2274   39.330   0.3516   39.550   0.2883 -0.2220000 0.4547000 
1 1 1    6    2   19 o   8.6490   0.0901   8.7620   0.1287   8.5360   0.1260 0.2259000 0.1802000 
1 1 1    6    2   20 o   17.830   0.1317   17.690   0.1879   17.970   0.1847 -0.2735000 0.2635000 
1 1 1    6    2   21 o   8.6460   0.0796   8.6210   0.1306   8.6710   0.0909 -0.4999000E-01 0.1591000 
1 1 1    6    2   22 o   41.910   0.2010   42.120   0.3059   41.710   0.2609 0.4079000 0.4020000 
1 1 1    6    2   23 o   33.470   0.1639   33.320   0.2481   33.610   0.2142 -0.2852000 0.3277000 
1 1 1    6    2   24 o   8.3270   0.0820   8.4530   0.1318   8.2010   0.0976 0.2521000 0.1640000 
1 1 1    6    2   25 o   11.850   0.0731   11.760   0.1032   11.930   0.1036 -0.1673000 0.1462000 
1 1 1    6    2   26 o   36.860   0.1647   37.010   0.2336   36.720   0.2323 0.2899000 0.3294000 
1 1 1    6    2   27 o   29.400   0.1348   29.500   0.1912   29.300   0.1901 0.2024000 0.2696000 
1 1 1    6    2   28 o   16.480   0.0927   16.420   0.1232   16.540   0.1384 -0.1206000 0.1853000 
1 1 1    6    2   29 o   4.3670   0.0839   4.1590   0.1243   4.5740   0.1127 -0.4154000 0.1678000 
1 1 1    6    2   30 o   6.8550   0.0772   6.6210   0.1117   7.0890   0.1065 -0.4675000 0.1543000 
1 1 1    6    2   31 o   25.880   0.1303   25.900   0.1720   25.860   0.1958 0.3499000E-01 0.2606000 
1 1 1    6    2   32 o   18.320   0.1005   18.400   0.1335   18.240   0.1504 0.1582000 0.2011000 
1 1 1    6    2   33 o   14.770   0.0888   14.670   0.1179   14.870   0.1329 -0.1955000 0.1777000 
1 1 1    6    2   34 o   21.800   0.1072   21.690   0.1506   21.910   0.1526 -0.2174000 0.2144000 
1 1 1    6    2   35 f   7.9710   0.0837   7.9210   0.1179   8.0210   0.1188 -0.1002000 0.1674000 
1 1 1    6    2   36 o   9.2880   0.0843   9.1040   0.1173   9.4720   0.1212 -0.3679000 0.1687000 
1 1 1    6    2   37 o   22.450   0.1413   22.590   0.2187   22.320   0.1789 0.2716000 0.2825000 
1 1 1    6    2   38 o   4.0820   0.1124   4.1040   0.1704   4.0610   0.1467 0.4252000E-01 0.2249000 
1 1 1    6    2   39 o   9.7170   0.0843   9.6890   0.1272   9.7450   0.1107 -0.5637000E-01 0.1686000 
1 1 1    6    2   40 o   11.720   0.0911   11.660   0.1271   11.780   0.1304 -0.1178000 0.1821000 
1 1 1    6    2   41 o   12.270   0.1080   12.070   0.1693   12.470   0.1341 -0.3956000 0.2159000 
1 1 1    6    2   42 o   13.480   0.0953   13.330   0.1465   13.630   0.1220 -0.3084000 0.1906000 
1 1 1    6    2   43 o   8.0590   0.0842   8.0020   0.1179   8.1160   0.1203 -0.1134000 0.1684000 
1 1 1    6    2   44 o   14.960   0.0901   14.960   0.1277   14.960   0.1270 0.1245000E-02 0.1801000 
1 1 1    6    2   45 o   5.4410   0.1226   5.6260   0.1399   5.2570   0.2015 0.3686000 0.2453000 
1 1 1    6    2   46 o   3.2910   0.1848   3.2600   0.2126   3.3220   0.3024 -0.6234000E-01 0.3696000 
1 1 1    6    2   47 o   9.3980   0.0997   9.4460   0.1244   9.3510   0.1557 0.9588000E-01 0.1993000 
1 1 1    6    2   48 f   12.360   0.0882   12.360   0.1241   12.350   0.1254 0.5144000E-02 0.1764000 
1 1 1    6    2   49 o   4.3360   0.1335   4.2900   0.1907   4.3810   0.1869 -0.9096000E-01 0.2670000 
1 1 1    6    2   50 o   15.630   0.0955   15.600   0.1346   15.670   0.1355 -0.6848000E-01 0.1910000 
1 1 1    6    2   51 o   13.730   0.0923   13.730   0.1309   13.730   0.1303 0.7575000E-02 0.1847000 
1 1 1    6    2   52 o   1.7320   0.3109   1.9080   0.4041   1.5550   0.4725 0.3523000 0.6218000 
1 1 1    6    2   53 o   19.750   0.1076   19.660   0.1507   19.850   0.1536 -0.1887000 0.2152000 
1 1 1    6    2   54 o   5.7290   0.1194   5.8090   0.1621   5.6490   0.1753 0.1596000 0.2388000 
1 1 1    6    2   55 o   19.720   0.1088   19.760   0.1536   19.680   0.1542 0.8625000E-01 0.2176000 
1 1 1    6    2   56 o   16.650   0.1013   16.640   0.1426   16.650   0.1439 -0.5743000E-02 0.2026000 
1 1 1    6    2   57 o   17.850   0.1052   17.940   0.1485   17.760   0.1490 0.1791000 0.2104000 
1 1 1    6    2   58 o   17.010   0.1038   17.100   0.1464   16.910   0.1472 0.1863000 0.2076000 
1 1 1    6    2   59 o   21.580   0.1161   21.630   0.1638   21.540   0.1645 0.9471000E-01 0.2322000 
1 1 1    6    2   60 o   1.9500   0.3439   1.8640   0.4983   2.0360   0.4742 -0.1717000 0.6879000 
1 1 1    6    2   61 o   10.940   0.1018   10.810   0.1432   11.080   0.1448 -0.2724000 0.2036000 
1 1 1    6    2   62 o   18.410   0.1243   18.300   0.1736   18.520   0.1781 -0.2174000 0.2487000 
1 1 1    6    2   63 o   24.180   0.1594   24.000   0.2021   24.360   0.2466 -0.3663000 0.3188000 
1 1 1    6    2   64 o   3.5490   0.2226   3.5470   0.3002   3.5520   0.3289 -0.5236000E-02 0.4452000 
1 1 1    6    2   65 o   5.9840   0.1416   6.1470   0.1932   5.8210   0.2072 0.3263000 0.2833000 
1 1 1    6    2   66 o   22.560   0.1324   22.720   0.1750   22.400   0.1987 0.3204000 0.2648000 
1 1 1    6    2   67 o   12.930   0.1885   12.750   0.3331   13.110   0.1765 -0.3589000 0.3770000 
1 1 1    6    2   68 o   16.170   0.1852   15.650   0.3341   16.700   0.1601 -1.050000 0.3705000 
1 1 1    6    2   69 o   12.700   0.1217   12.730   0.1888   12.670   0.1536 0.6700000E-01 0.2434000 
1 1 1    6    2   70 o   4.1920   0.2138   4.0590   0.3124   4.3250   0.2920 -0.2659000 0.4276000 
1 1 1    6    2   71 o   20.260   0.1196   20.350   0.1689   20.170   0.1693 0.1719000 0.2392000 
1 1 1    6    2   72 o   10.360   0.1366   10.140   0.1777   10.580   0.2075 -0.4392000 0.2732000 
1 1 1    6    2   73 f   7.3800   0.1680   7.2350   0.2052   7.5250   0.2661 -0.2898000 0.3361000 
1 1 1    6    2   74 o   21.920   0.1258   21.740   0.1763   22.100   0.1795 -0.3610000 0.2516000 
1 1 1    6    2   75 o   14.310   0.1185   14.160   0.1677   14.460   0.1674 -0.2953000 0.2369000 
1 1 1    6    2   76 f   14.010   0.1203   14.050   0.1705   13.970   0.1697 0.8589000E-01 0.2405000 
1 1 1    6    2   77 o   11.330   0.1292   11.340   0.1874   11.310   0.1778 0.3461000E-01 0.2584000 
1 1 1    6    2   78 o   13.800   0.1255   13.910   0.1782   13.690   0.1767 0.2196000 0.2510000 
1 1 1    6    2   79 o   1.7550   0.4646   1.5530   0.6385   1.9570   0.6751 -0.4043000 0.9292000 
1 1 1    6    2   80 o   5.3840   0.2296   5.2130   0.3343   5.5560   0.3149 -0.3432000 0.4592000 
1 1 1    6    2   81 o   6.4980   0.2016   6.4630   0.2880   6.5330   0.2822 -0.6922000E-01 0.4032000 
1 1 1    6    2   82 f   8.2120   0.1800   8.1610   0.2456   8.2640   0.2632 -0.1025000 0.3600000 
1 1 1    6    2   83 o   8.2460   0.1825   8.0980   0.2497   8.3940   0.2661 -0.2953000 0.3649000 
1 1 1    6    2   84 o   15.760   0.1326   15.770   0.1864   15.740   0.1887 0.3225000E-01 0.2653000 
1 1 1    6    2   85 o   8.9460   0.1851   9.1070   0.2731   8.7860   0.2499 0.3210000 0.3702000 
1 1 1    6    2   86 o   9.6310   0.1660   9.8070   0.2375   9.4550   0.2319 0.3520000 0.3319000 
1 1 1    6    2   87 o   12.280   0.1557   12.150   0.2346   12.400   0.2047 -0.2528000 0.3114000 
1 1 1    6    2   88 o   13.860   0.1620   13.870   0.2289   13.840   0.2293 0.2759000E-01 0.3240000 
1 1 1    6    2   89 o   11.590   0.1851   11.320   0.2487   11.860   0.2743 -0.5382000 0.3703000 
1 1 1    6    2   90 o   1.9540   0.5353   1.4390   0.6628   2.4700   0.8407 -1.031000 1.071000 
1 1 1    6    2   91 o   5.0610   0.3256   5.5260   0.3791   4.5970   0.5295 0.9296000 0.6512000 
1 1 1    6    2   92 f   8.7080   0.1992   8.9210   0.2587   8.4960   0.3031 0.4248000 0.3985000 
1 1 1    6    2   93 o   7.3750   0.2506   7.3220   0.3663   7.4290   0.3420 -0.1069000 0.5011000 
1 1 1    6    2   94 f   7.7560   0.4193   7.2580   0.7912   8.2540   0.2777 -0.9956000 0.8385000 
1 1 1    6    2   95 o   2.3460   0.4752   1.4950   0.7095   3.1980   0.6325 -1.703000 0.9505000 
1 1 1    6    2   96 o   8.4860   0.1919   8.4420   0.2734   8.5310   0.2692 -0.8981000E-01 0.3837000 
1 1 1    6    2   97 o   3.4650   0.4203   3.5270   0.6194   3.4030   0.5683 0.1240000 0.8406000 
1 1 1    6    2   98 o   2.9750   0.5368   3.3150   0.6339   2.6340   0.8666 0.6816000 1.074000 
1 1 1    6    2   99 o   8.7450   0.2143   8.7170   0.2708   8.7720   0.3322 -0.5443000E-01 0.4286000 
1 1 1    6    2  100 o   8.2350   0.1992   8.0920   0.2883   8.3790   0.2749 -0.2868000 0.3983000 
1 1 1    6    2  101 o   3.3980   0.4382   2.6900   0.7243   4.1050   0.4934 -1.415000 0.8764000 
1 1 1    6    2  102 o   5.6350   0.2968   5.4150   0.4668   5.8550   0.3668 -0.4399000 0.5937000 
1 1 1    6    2  103 o   4.5080   0.3498   4.5660   0.5234   4.4500   0.4643 0.1158000 0.6997000 
1 1 1    6    2  104 o   5.2270   0.3092   5.3250   0.3911   5.1290   0.4790 0.1964000 0.6184000 
1 1 1    6    2  105 o   4.0480   0.4133   3.8020   0.5418   4.2940   0.6243 -0.4919000 0.8266000 
1 1 1    6    2  106 o   3.2950   0.4394   3.1520   0.6403   3.4370   0.6017 -0.2851000 0.8787000 
1 1 1    6    2  107 o   4.3840   0.3491   3.8930   0.5462   4.8750   0.4349 -0.9820000 0.6982000 
1 1 1    6    2  108 o   5.3110   0.3138   4.6600   0.4525   5.9630   0.4348 -1.303000 0.6276000 
1 1 1    6    2  109 o   3.3630   0.4339   2.7930   0.7174   3.9330   0.4883 -1.140000 0.8678000 
1 1 1    6    2  110 o   1.5310   0.4871   1.7750   0.7643   1.2880   0.6040 0.4863000 0.9741000 
1 1 1    6    2  111 o   4.7310   0.3671   5.1160   0.5605   4.3470   0.4741 0.7685000 0.7341000 
1 1 1    6    2  112 o   4.7470   0.3343   4.7910   0.5010   4.7020   0.4428 0.8908000E-01 0.6686000 
1 1 1    6    2  113 o   4.1330   0.4038   4.5090   0.4947   3.7560   0.6382 0.7535000 0.8075000 
1 1 1    6    2  114 o   2.3610   0.5307   2.7200   0.7488   2.0030   0.7522 0.7172000 1.061000 
1 1 1    6    2  115 o   3.1970   0.5085   3.6330   0.6177   2.7600   0.8080 0.8728000 1.017000 
1 1 1    6    4    0 o   14.810   0.1561   14.810   0.1561   14.810   0.1561 0.000000 0.000000 
1 1 1    6    4    1 o   40.390   0.2508   39.960   0.3508   40.810   0.3585 -0.8554000 0.5016000 
1 1 1    6    4    2 o   43.160   0.2671   42.980   0.3761   43.330   0.3795 -0.3502000 0.5342000 
1 1 1    6    4    3 o   36.090   0.2259   36.260   0.3208   35.920   0.3180 0.3399000 0.4517000 
1 1 1    6    4    4 o   19.690   0.1654   19.590   0.2703   19.790   0.1908 -0.1991000 0.3309000 
1 1 1    6    4    5 o   20.000   0.1924  ?   ?    20.000   0.1924      ?      ? 
1 1 1    6    4    6 o   22.440   0.1814   22.790   0.2969   22.090   0.2084 0.6991000 0.3627000 
1 1 1    6    4    7 o   47.800   0.4161   47.450   0.5834   48.150   0.5934 -0.7007000 0.8322000 
1 1 1    6    4    8 o   29.330   0.2290   29.440   0.2652   29.220   0.3734 0.2160000 0.4580000 
1 1 1    6    4    9 o   15.870   0.1163   15.950   0.1640   15.780   0.1650 0.1722000 0.2326000 
1 1 1    6    4   10 o   25.410   0.2038   25.160   0.2320   25.670   0.3353 -0.5118000 0.4077000 
1 1 1    6    4   11 o   33.490   0.2587   33.720   0.3008   33.270   0.4209 0.4515000 0.5173000 
1 1 1    6    4   12 o   38.010   0.2380   38.030   0.3366   37.990   0.3364 0.3844000E-01 0.4759000 
1 1 1    6    4   13 o   11.770   0.1313   11.700   0.1624   11.840   0.2064 -0.1414000 0.2626000 
1 1 1    6    4   14 o   17.010   0.1161   16.860   0.1496   17.170   0.1774 -0.3124000 0.2321000 
1 1 1    6    4   15 o   43.840   0.3166   43.540   0.3161   44.140   0.5487 -0.6073000 0.6332000 
1 1 1    6    4   16 o   26.190   0.1616   26.220   0.2041   26.160   0.2505 0.5699000E-01 0.3231000 
1 1 1    6    4   17 o   20.360   0.1631   20.830   0.1726   19.900   0.2767 0.9266000 0.3261000 
1 1 1    6    4   18 o   41.090   0.2379   40.640   0.2970   41.540   0.3718 -0.9033000 0.4759000 
1 1 1    6    4   19 o   58.630   0.3634   57.940   0.5088   59.330   0.5189 -1.387000 0.7267000 
1 1 1    6    4   20 o   15.820   0.1235   15.780   0.1908   15.850   0.1569 -0.7381000E-01 0.2470000 
1 1 1    6    4   21 o   11.500   0.1317   11.400   0.2178   11.610   0.1480 -0.2121000 0.2633000 
1 1 1    6    4   22 o   11.860   0.1155   11.960   0.1784   11.760   0.1466 0.2012000 0.2309000 
1 1 1    6    4   23 f   27.400   0.1717   27.430   0.2654   27.360   0.2181 0.7274000E-01 0.3435000 
1 1 1    6    4   24 o   15.390   0.1556   15.110   0.1915   15.680   0.2453 -0.5765000 0.3112000 
1 1 1    6    4   25 o   24.210   0.1315   24.420   0.1710   23.990   0.1997 0.4265000 0.2629000 
1 1 1    6    4   26 o   33.600   0.1797   33.190   0.2486   34.020   0.2594 -0.8298000 0.3593000 
1 1 1    6    4   27 o   7.7550   0.1013   7.6270   0.1264   7.8830   0.1585 -0.2565000 0.2027000 
1 1 1    6    4   28 o   36.120   0.1915   36.050   0.2676   36.190   0.2740 -0.1359000 0.3830000 
1 1 1    6    4   29 o   11.190   0.0985   11.050   0.1269   11.330   0.1508 -0.2802000 0.1971000 
1 1 1    6    4   30 o   5.8230   0.1224   5.8510   0.1335   5.7950   0.2051 0.5514000E-01 0.2447000 
1 1 1    6    4   31 o   28.130   0.1467   28.280   0.1906   27.980   0.2230 0.3017000 0.2934000 
1 1 1    6    4   32 o   2.3880   0.2345   2.4900   0.2273   2.2850   0.4102 0.2043000 0.4690000 
1 1 1    6    4   33 o   14.240   0.1212   14.270   0.1459   14.210   0.1936 0.5447000E-01 0.2425000 
1 1 1    6    4   34 o   24.740   0.1604   24.920   0.2007   24.560   0.2501 0.3634000 0.3207000 
1 1 1    6    4   35 o   26.050   0.1381   26.350   0.2092   25.740   0.1803 0.6152000 0.2762000 
1 1 1    6    4   36 o   16.750   0.0976   16.720   0.1359   16.780   0.1400 -0.5143000E-01 0.1951000 
1 1 1    6    4   37 o   12.460   0.0888   12.450   0.1228   12.470   0.1283 -0.2311000E-01 0.1776000 
1 1 1    6    4   38 o   11.880   0.1004   11.740   0.1325   12.020   0.1509 -0.2785000 0.2008000 
1 1 1    6    4   39 o   5.3120   0.1223   5.4050   0.1496   5.2180   0.1935 0.1870000 0.2446000 
1 1 1    6    4   40 o   10.040   0.1048   9.9890   0.1634   10.090   0.1311 -0.9746000E-01 0.2095000 
1 1 1    6    4   41 o   11.730   0.1038   11.740   0.1612   11.720   0.1307 0.1517000E-01 0.2075000 
1 1 1    6    4   42 o   5.1000   0.1445   5.0750   0.2265   5.1250   0.1796 -0.5032000E-01 0.2891000 
1 1 1    6    4   43 o   18.920   0.1058   18.840   0.1476   18.990   0.1516 -0.1508000 0.2116000 
1 1 1    6    4   44 o   13.100   0.0934   13.060   0.1297   13.150   0.1345 -0.9040000E-01 0.1869000 
1 1 1    6    4   45 o   3.4500   0.1955   3.6460   0.2146   3.2530   0.3269 0.3931000 0.3910000 
1 1 1    6    4   46 o   15.490   0.1097   15.710   0.1389   15.270   0.1697 0.4353000 0.2193000 
1 1 1    6    4   47 o   10.700   0.1072   10.760   0.1319   10.640   0.1689 0.1161000 0.2143000 
1 1 1    6    4   48 o   3.2760   0.1906   3.6230   0.2325   2.9280   0.3021 0.6946000 0.3812000 
1 1 1    6    4   49 o   16.520   0.1024   16.500   0.1428   16.540   0.1468 -0.3927000E-01 0.2048000 
1 1 1    6    4   50 o   9.8240   0.0988   9.6540   0.1358   9.9950   0.1437 -0.3409000 0.1977000 
1 1 1    6    4   51 o   23.160   0.1218   23.080   0.1703   23.230   0.1741 -0.1467000 0.2436000 
1 1 1    6    4   52 o   22.110   0.1188   21.900   0.1658   22.320   0.1701 -0.4162000 0.2375000 
1 1 1    6    4   53 o   6.8680   0.1198   6.7610   0.1627   6.9750   0.1759 -0.2140000 0.2396000 
1 1 1    6    4   54 o   9.6480   0.1014   9.6670   0.1397   9.6300   0.1471 0.3682000E-01 0.2028000 
1 1 1    6    4   55 o   10.290   0.1050   10.380   0.1440   10.210   0.1528 0.1718000 0.2100000 
1 1 1    6    4   56 o   29.230   0.1438   29.340   0.2028   29.120   0.2039 0.2197000 0.2876000 
1 1 1    6    4   57 o   30.790   0.1730   31.020   0.2493   30.550   0.2399 0.4703000 0.3460000 
1 1 1    6    4   58 o   21.940   0.1282   21.960   0.1692   21.930   0.1927 0.2461000E-01 0.2564000 
1 1 1    6    4   59 o   8.2510   0.1162   8.3180   0.1618   8.1830   0.1669 0.1355000 0.2325000 
1 1 1    6    4   60 o   15.380   0.1142   15.290   0.1699   15.480   0.1528 -0.1897000 0.2285000 
1 1 1    6    4   61 o   13.620   0.1214   13.520   0.1679   13.710   0.1754 -0.1992000 0.2428000 
1 1 1    6    4   62 o   31.670   0.1781   31.730   0.2515   31.600   0.2523 0.1298000 0.3563000 
1 1 1    6    4   63 o   8.3900   0.1445   8.3360   0.2017   8.4440   0.2070 -0.1079000 0.2890000 
1 1 1    6    4   64 o   4.1630   0.2212   3.8960   0.3021   4.4310   0.3231 -0.5346000 0.4423000 
1 1 1    6    4   65 o   21.830   0.1331   21.980   0.1732   21.690   0.2020 0.2894000 0.2661000 
1 1 1    6    4   66 o   19.060   0.1336   19.030   0.1838   19.100   0.1940 -0.6301000E-01 0.2672000 
1 1 1    6    4   67 o   24.940   0.1416   24.650   0.2097   25.230   0.1903 -0.5773000 0.2832000 
1 1 1    6    4   68 o   29.750   0.1825   29.880   0.2979   29.610   0.2110 0.2673000 0.3650000 
1 1 1    6    4   69 f   12.260   0.1273   12.180   0.1939   12.350   0.1648 -0.1675000 0.2545000 
1 1 1    6    4   70 o   6.7220   0.1572   6.7390   0.2229   6.7050   0.2217 0.3482000E-01 0.3144000 
1 1 1    6    4   71 o   6.5370   0.1631   6.7110   0.2198   6.3630   0.2410 0.3479000 0.3262000 
1 1 1    6    4   72 o   17.520   0.1202   17.700   0.1682   17.350   0.1718 0.3476000 0.2404000 
1 1 1    6    4   73 o   5.3490   0.2368   5.8210   0.2596   4.8780   0.3962 0.9434000 0.4737000 
1 1 1    6    4   74 o   6.9540   0.1915   6.8890   0.2353   7.0180   0.3023 -0.1282000 0.3831000 
1 1 1    6    4   75 o   20.920   0.1307   21.220   0.1862   20.620   0.1836 0.6015000 0.2615000 
1 1 1    6    4   76 o   17.630   0.1274   17.890   0.1801   17.380   0.1802 0.5078000 0.2548000 
1 1 1    6    4   77 o   8.8450   0.1557   8.8410   0.2186   8.8500   0.2217 -0.8690000E-02 0.3114000 
1 1 1    6    4   78 o   8.5920   0.1600   8.5660   0.2243   8.6190   0.2282 -0.5253000E-01 0.3200000 
1 1 1    6    4   79 o   8.3090   0.1831   8.1430   0.2411   8.4760   0.2758 -0.3328000 0.3663000 
1 1 1    6    4   80 o   11.950   0.1531   11.860   0.1963   12.030   0.2350 -0.1714000 0.3062000 
1 1 1    6    4   81 o   4.3820   0.3190   4.2260   0.4784   4.5390   0.4221 -0.3132000 0.6380000 
1 1 1    6    4   82 o   4.7270   0.2991   4.7190   0.4398   4.7360   0.4054 -0.1719000E-01 0.5982000 
1 1 1    6    4   83 f   16.520   0.1360   16.530   0.1893   16.520   0.1952 0.9342000E-02 0.2719000 
1 1 1    6    4   84 o   8.0160   0.1908   8.2320   0.2576   7.8000   0.2817 0.4322000 0.3817000 
1 1 1    6    4   85 o   8.8370   0.2022   8.7130   0.2887   8.9610   0.2831 -0.2476000 0.4043000 
1 1 1    6    4   86 o   2.8610   0.5196   2.6000   0.7821   3.1220   0.6843 -0.5225000 1.039000 
1 1 1    6    4   87 o   9.3910   0.1938   9.5430   0.2783   9.2390   0.2699 0.3039000 0.3877000 
1 1 1    6    4   88 o   8.8810   0.1994   8.9110   0.2613   8.8500   0.3013 0.6112000E-01 0.3989000 
1 1 1    6    4   89 o   16.590   0.1528   16.440   0.2002   16.740   0.2309 -0.2967000 0.3056000 
1 1 1    6    4   90 o   4.9920   0.3532   4.8500   0.5197   5.1350   0.4786 -0.2840000 0.7064000 
1 1 1    6    4   91 o   7.4490   0.2451   7.1680   0.3615   7.7290   0.3310 -0.5605000 0.4902000 
1 1 1    6    4   92 o   5.8940   0.2791   5.8100   0.4315   5.9790   0.3540 -0.1693000 0.5582000 
1 1 1    6    4   93 o   6.0000   0.2936   6.1760   0.4611   5.8240   0.3635 0.3518000 0.5871000 
1 1 1    6    4   94 o   8.1690   0.2597   7.8680   0.4139   8.4700   0.3140 -0.6023000 0.5195000 
1 1 1    6    4   95 o   2.3070   0.5362   1.6390   0.7388   2.9750   0.7773 -1.336000 1.072000 
1 1 1    6    4   96 o   2.7170   0.5565   2.6820   0.8338   2.7510   0.7373 -0.6919000E-01 1.113000 
1 1 1    6    4   97 o   5.5830   0.2728   5.2030   0.4141   5.9620   0.3552 -0.7591000 0.5456000 
1 1 1    6    4   98 o   1.8160   0.5135   1.7540   0.7210   1.8780   0.7314 -0.1231000 1.027000 
1 1 1    6    4   99 o   5.7180   0.3258   5.1480   0.5023   6.2870   0.4151 -1.139000 0.6516000 
1 1 1    6    4  100 o   6.9320   0.2615   6.6750   0.3507   7.1890   0.3881 -0.5139000 0.5231000 
1 1 1    6    4  101 o   1.7850   0.5304   1.6080   0.6905   1.9610   0.8054 -0.3529000 1.061000 
1 1 1    6    4  102 o   1.4860   0.4708   1.7250   0.7184   1.2470   0.6087 0.4780000 0.9416000 
1 1 1    6    4  103 o   2.2610   0.5408   1.9290   0.7629   2.5940   0.7667 -0.6655000 1.082000 
1 1 1    6    4  104 o   2.7900   0.5124   2.6700   0.7413   2.9110   0.7076 -0.2407000 1.025000 
1 1 1    6    4  105 o   9.1630   0.1917   9.1890   0.2667   9.1360   0.2756 0.5258000E-01 0.3835000 
1 1 1    6    4  106 o   9.4390   0.1864   9.1180   0.2659   9.7610   0.2614 -0.6427000 0.3728000 
1 1 1    6    4  107 o   5.4200   0.2844   5.5990   0.3947   5.2400   0.4096 0.3583000 0.5688000 
1 1 1    6    4  108 o   1.9910   0.5216   1.7470   0.7204   2.2350   0.7545 -0.4878000 1.043000 
1 1 1    6    4  109 o   2.0610   0.5308   2.1000   0.7597   2.0220   0.7415 0.7760000E-01 1.062000 
1 1 1    6    4  110 o   3.6820   0.4412   4.5870   0.5284   2.7780   0.7066 1.809000 0.8823000 
1 1 1    6    4  111 o   7.7100   0.2432   7.7400   0.3486   7.6790   0.3392 0.6183000E-01 0.4864000 
1 1 1    6    4  112 o   4.7430   0.3443   4.5490   0.4981   4.9380   0.4756 -0.3895000 0.6887000 
1 1 1    6    4  113 o   7.3420   0.2873   7.2170   0.3957   7.4680   0.4166 -0.2509000 0.5746000 
1 1 1    6    4  114 o   2.0780   0.5725   2.0400   0.7757   2.1160   0.8421 -0.7631000E-01 1.145000 
1 1 1    6    6    0 o   21.340   0.3054   21.340   0.3054   21.340   0.3054 0.000000 0.000000 
1 1 1    6    6    1 o   45.260   0.4024   45.520   0.5742   45.000   0.5638 0.5191000 0.8047000 
1 1 1    6    6    2 o   11.500   0.1701   11.430   0.2509   11.580   0.2297 -0.1482000 0.3402000 
1 1 1    6    6    3 o   36.880   0.2880   37.150   0.3373   36.600   0.4670 0.5459000 0.5761000 
1 1 1    6    6    4 o   30.490   0.2851   30.490   0.2851  ?   ?       ?      ? 
1 1 1    6    6    5 o   44.720   0.3483   44.010   0.3924   45.430   0.5756 -1.418000 0.6967000 
1 1 1    6    6    6 o   55.420   0.4219   55.410   0.4863   55.430   0.6896 -0.2082000E-01 0.8438000 
1 1 1    6    6    7 o   12.100   0.1773   12.130   0.2452   12.060   0.2562 0.6636000E-01 0.3546000 
1 1 1    6    6    8 f   19.220   0.1452   19.150   0.2060   19.290   0.2045 -0.1425000 0.2903000 
1 1 1    6    6    9 o   47.610   0.2984   47.510   0.4212   47.720   0.4226 -0.2059000 0.5967000 
1 1 1    6    6   10 o   13.240   0.1253   13.310   0.1781   13.170   0.1763 0.1385000 0.2506000 
1 1 1    6    6   11 o   14.800   0.1531   14.630   0.1811   14.980   0.2470 -0.3550000 0.3063000 
1 1 1    6    6   12 o   24.920   0.1594   25.030   0.2065   24.800   0.2428 0.2268000 0.3188000 
1 1 1    6    6   13 o   52.110   0.2972   52.170   0.3785   52.050   0.4582 0.1232000 0.5943000 
1 1 1    6    6   14 o   34.430   0.2051   34.610   0.2642   34.260   0.3139 0.3472000 0.4103000 
1 1 1    6    6   15 o   24.400   0.1955   24.330   0.2037   24.460   0.3337 -0.1335000 0.3909000 
1 1 1    6    6   16 o   18.290   0.1381   18.300   0.1735   18.270   0.2150 0.3475000E-01 0.2762000 
1 1 1    6    6   17 o   25.950   0.1695   26.080   0.2136   25.810   0.2633 0.2685000 0.3391000 
1 1 1    6    6   18 f   23.730   0.1599   23.880   0.2013   23.590   0.2484 0.2859000 0.3198000 
1 1 1    6    6   19 o   25.530   0.1686   25.580   0.2114   25.490   0.2627 0.8968000E-01 0.3372000 
1 1 1    6    6   20 o   12.620   0.1913   12.350   0.1619   12.890   0.3466 -0.5465000 0.3825000 
1 1 1    6    6   21 o   20.040   0.1861   20.140   0.2316   19.940   0.2915 0.2033000 0.3723000 
1 1 1    6    6   22 o   33.320   0.2685   33.540   0.3212   33.100   0.4303 0.4399000 0.5369000 
1 1 1    6    6   23 o   6.3800   0.1795   6.6340   0.2474   6.1260   0.2600 0.5084000 0.3589000 
1 1 1    6    6   24 o   24.300   0.2151   24.180   0.3456   24.430   0.2560 -0.2482000 0.4301000 
1 1 1    6    6   25 o   33.840   0.2752   33.570   0.4420   34.110   0.3280 -0.5462000 0.5504000 
1 1 1    6    6   26 o   13.670   0.1320   13.670   0.2046   13.660   0.1668 0.1026000E-01 0.2640000 
1 1 1    6    6   27 o   18.070   0.1570   18.040   0.2224   18.110   0.2216 -0.6526000E-01 0.3140000 
1 1 1    6    6   28 o   33.950   0.2296   33.910   0.3243   33.980   0.3250 -0.7097000E-01 0.4592000 
1 1 1    6    6   29 o   5.4280   0.2687   5.8850   0.4640   4.9700   0.2711 0.9147000 0.5374000 
1 1 1    6    6   30 o   15.650   0.2436   15.740   0.3307   15.560   0.3579 0.1764000 0.4873000 
1 1 1    6    6   31 o   8.9970   0.2002   9.2000   0.3592   8.7930   0.1768 0.4071000 0.4003000 
1 1 1    6    6   32 o   12.590   0.1344   12.700   0.2081   12.480   0.1700 0.2271000 0.2687000 
1 1 1    6    6   33 o   17.550   0.1429   17.790   0.2219   17.320   0.1802 0.4740000 0.2859000 
1 1 1    6    6   34 o   16.840   0.1613   16.580   0.2177   17.100   0.2382 -0.5167000 0.3227000 
1 1 1    6    6   35 o   31.530   0.2209   31.490   0.3067   31.560   0.3180 -0.7571000E-01 0.4418000 
1 1 1    6    6   36 o   9.4040   0.1667   9.6760   0.2176   9.1320   0.2526 0.5436000 0.3334000 
1 1 1    6    6   37 o   7.6520   0.1593   7.1930   0.2538   8.1100   0.1926 -0.9166000 0.3187000 
1 1 1    6    6   38 o   17.530   0.1445   17.430   0.2213   17.640   0.1860 -0.2118000 0.2891000 
1 1 1    6    6   39 o   14.040   0.1294   14.040   0.1624   14.050   0.2016 -0.1597000E-01 0.2589000 
1 1 1    6    6   40 o   12.850   0.1270   13.020   0.1592   12.680   0.1980 0.3352000 0.2540000 
1 1 1    6    6   41 o   13.030   0.1143   13.140   0.1444   12.910   0.1773 0.2223000 0.2286000 
1 1 1    6    6   42 o   12.100   0.1153   12.220   0.1446   11.980   0.1796 0.2390000 0.2306000 
1 1 1    6    6   43 o   2.2110   0.3342   1.8260   0.4804   2.5970   0.4648 -0.7713000 0.6685000 
1 1 1    6    6   44 o   9.5030   0.1211   9.6030   0.1480   9.4030   0.1917 0.2003000 0.2422000 
1 1 1    6    6   45 o   2.2080   0.3498   1.8920   0.4655   2.5240   0.5223 -0.6320000 0.6997000 
1 1 1    6    6   46 o   11.450   0.1166   11.320   0.1455   11.570   0.1823 -0.2514000 0.2332000 
1 1 1    6    6   47 o   9.8550   0.1197   9.8610   0.1487   9.8480   0.1877 0.1258000E-01 0.2395000 
1 1 1    6    6   48 o   18.570   0.1252   18.470   0.1597   18.680   0.1929 -0.2170000 0.2504000 
1 1 1    6    6   49 o   15.160   0.1297   15.060   0.1513   15.260   0.2107 -0.1926000 0.2594000 
1 1 1    6    6   50 o   8.0120   0.1406   7.7740   0.1660   8.2490   0.2269 -0.4753000 0.2812000 
1 1 1    6    6   51 o   1.7890   0.3715   1.0970   0.4649   2.4810   0.5797 -1.384000 0.7431000 
1 1 1    6    6   52 o   12.740   0.1193   12.550   0.1480   12.920   0.1871 -0.3681000 0.2386000 
1 1 1    6    6   53 o   7.9230   0.1228   7.9320   0.1632   7.9130   0.1837 0.1818000E-01 0.2457000 
1 1 1    6    6   54 o   19.320   0.1183   19.280   0.1646   19.350   0.1700 -0.6218000E-01 0.2367000 
1 1 1    6    6   55 o   3.5830   0.2381   3.6710   0.3164   3.4940   0.3560 0.1771000 0.4763000 
1 1 1    6    6   56 o   17.310   0.1231   17.200   0.1819   17.430   0.1660 -0.2330000 0.2463000 
1 1 1    6    6   57 o   12.760   0.1318   12.840   0.2064   12.670   0.1640 0.1639000 0.2636000 
1 1 1    6    6   58 o   16.260   0.1224   16.600   0.1807   15.930   0.1651 0.6627000 0.2448000 
1 1 1    6    6   59 o   11.090   0.1270   10.860   0.1570   11.320   0.1996 -0.4632000 0.2539000 
1 1 1    6    6   60 o   27.390   0.1558   27.320   0.2003   27.460   0.2386 -0.1434000 0.3115000 
1 1 1    6    6   61 o   5.2130   0.2000   5.3140   0.2272   5.1110   0.3293 0.2031000 0.4001000 
1 1 1    6    6   62 o   27.970   0.1582   27.900   0.2029   28.050   0.2428 -0.1536000 0.3164000 
1 1 1    6    6   63 o   6.0610   0.1785   6.2510   0.2104   5.8710   0.2885 0.3802000 0.3571000 
1 1 1    6    6   64 f   8.4870   0.1399   8.2410   0.1992   8.7330   0.1966 -0.4916000 0.2799000 
1 1 1    6    6   65 o   17.510   0.1266   17.470   0.1838   17.550   0.1742 -0.7562000E-01 0.2532000 
1 1 1    6    6   66 o   26.890   0.1528   26.950   0.2275   26.830   0.2039 0.1155000 0.3055000 
1 1 1    6    6   67 o   21.720   0.1451   21.980   0.2243   21.460   0.1841 0.5195000 0.2902000 
1 1 1    6    6   68 o   20.680   0.1431   20.820   0.2200   20.530   0.1832 0.2834000 0.2863000 
1 1 1    6    6   69 o   15.190   0.1495   15.260   0.2142   15.120   0.2085 0.1465000 0.2989000 
1 1 1    6    6   70 o   18.850   0.1268   19.060   0.1770   18.640   0.1816 0.4168000 0.2536000 
1 1 1    6    6   71 o   7.4680   0.1653   7.3620   0.2259   7.5730   0.2413 -0.2111000 0.3305000 
1 1 1    6    6   72 o   8.3200   0.1704   8.4810   0.2134   8.1590   0.2658 0.3216000 0.3409000 
1 1 1    6    6   73 o   6.1220   0.2254   6.2240   0.2711   6.0210   0.3602 0.2033000 0.4508000 
1 1 1    6    6   74 o   21.400   0.1356   21.440   0.1899   21.360   0.1935 0.7926000E-01 0.2711000 
1 1 1    6    6   75 o   15.290   0.1456   15.510   0.1826   15.080   0.2269 0.4325000 0.2912000 
1 1 1    6    6   76 o   7.2840   0.2084   7.2350   0.2586   7.3330   0.3270 -0.9784000E-01 0.4169000 
1 1 1    6    6   77 o   6.0650   0.2225   5.9980   0.3029   6.1330   0.3261 -0.1345000 0.4450000 
1 1 1    6    6   78 o   5.5190   0.2617   5.1710   0.3894   5.8680   0.3498 -0.6969000 0.5235000 
1 1 1    6    6   79 o   11.190   0.1596   11.390   0.2290   10.990   0.2223 0.3983000 0.3191000 
1 1 1    6    6   80 o   19.460   0.1461   19.510   0.1929   19.410   0.2196 0.9949000E-01 0.2923000 
1 1 1    6    6   81 o   1.7120   0.4969   1.5080   0.6513   1.9170   0.7505 -0.4086000 0.9938000 
1 1 1    6    6   82 o   15.220   0.1501   15.120   0.1944   15.310   0.2288 -0.1810000 0.3002000 
1 1 1    6    6   83 o   14.430   0.1543   14.250   0.2238   14.600   0.2123 -0.3542000 0.3085000 
1 1 1    6    6   84 o   6.7010   0.2343   6.6870   0.3421   6.7160   0.3202 -0.2877000E-01 0.4686000 
1 1 1    6    6   85 o   7.3210   0.2396   7.3570   0.3586   7.2860   0.3179 0.7145000E-01 0.4793000 
1 1 1    6    6   86 f   13.480   0.1672   13.610   0.2512   13.350   0.2209 0.2573000 0.3344000 
1 1 1    6    6   87 o   6.7160   0.2841   6.4580   0.4050   6.9730   0.3987 -0.5151000 0.5683000 
1 1 1    6    6   88 o   9.3920   0.2329   9.6140   0.2516   9.1700   0.3919 0.4435000 0.4657000 
1 1 1    6    6   89 o   6.5450   0.2710   6.5940   0.3406   6.4950   0.4215 0.9929000E-01 0.5420000 
1 1 1    6    6   90 o   3.3370   0.4669   3.9370   0.5293   2.7370   0.7692 1.200000 0.9337000 
1 1 1    6    6   91 o   9.8240   0.1940   9.6800   0.2880   9.9690   0.2599 -0.2890000 0.3879000 
1 1 1    6    6   92 o   14.120   0.1621   14.070   0.2363   14.170   0.2219 -0.9475000E-01 0.3241000 
1 1 1    6    6   93 o   8.2810   0.2162   8.1650   0.3213   8.3970   0.2893 -0.2319000 0.4323000 
1 1 1    6    6   94 o   10.620   0.1994   10.810   0.2998   10.430   0.2629 0.3824000 0.3988000 
1 1 1    6    6   95 f   3.6620   0.5198   4.0900   0.7702   3.2340   0.6982 0.8559000 1.040000 
1 1 1    6    6   96 o   3.1870   0.5552   2.7390   0.9244   3.6340   0.6152 -0.8952000 1.110000 
1 1 1    6    6   97 f   2.0580   0.5343   1.7430   0.7260   2.3730   0.7841 -0.6291000 1.069000 
1 1 1    6    6   98 f   2.9890   0.5676   3.4850   0.5958   2.4930   0.9662 0.9919000 1.135000 
1 1 1    6    6   99 o   5.6430   0.3140   5.0300   0.4402   6.2560   0.4478 -1.226000 0.6279000 
1 1 1    6    6  100 o   1.8170   0.5297   1.4510   0.6564   2.1840   0.8315 -0.7337000 1.059000 
1 1 1    6    6  101 o   1.9690   0.5165   1.5600   0.6857   2.3780   0.7726 -0.8185000 1.033000 
1 1 1    6    6  102 o   1.5520   0.4832   1.5310   0.6802   1.5740   0.6864 -0.4270000E-01 0.9663000 
1 1 1    6    6  103 o   2.2510   0.5106   1.6460   0.7078   2.8560   0.7360 -1.210000 1.021000 
1 1 1    6    6  104 o   3.5670   0.4387   3.8220   0.5837   3.3120   0.6550 0.5100000 0.8773000 
1 1 1    6    6  105 o   1.8830   0.5206   1.7700   0.7270   1.9970   0.7455 -0.2276000 1.041000 
1 1 1    6    6  106 o   8.4320   0.2012   8.4830   0.2891   8.3810   0.2800 0.1020000 0.4025000 
1 1 1    6    6  107 o   3.8070   0.4122   4.1090   0.5333   3.5040   0.6287 0.6047000 0.8244000 
1 1 1    6    6  108 o   2.4270   0.5557   2.1160   0.7969   2.7370   0.7747 -0.6209000 1.111000 
1 1 1    6    6  109 o   4.6820   0.3690   4.6400   0.5352   4.7240   0.5080 -0.8456000E-01 0.7379000 
1 1 1    6    6  110 o   7.0130   0.2366   7.4540   0.3303   6.5730   0.3388 0.8808000 0.4732000 
1 1 1    6    6  111 o   5.7180   0.2844   5.6580   0.4157   5.7770   0.3882 -0.1192000 0.5688000 
1 1 1    6    6  112 o   3.3190   0.5844   2.7510   0.8482   3.8880   0.8041 -1.137000 1.169000 
1 1 1    6    6  113 o   3.2480   0.5750   3.7820   0.7308   2.7130   0.8881 1.069000 1.150000 
1 1 1    6    8    0 o   16.670   0.2963   16.670   0.2963   16.670   0.2963 0.000000 0.000000 
1 1 1    6    8    1 o   11.980   0.1753   11.720   0.2029   12.230   0.2860 -0.5117000 0.3507000 
1 1 1    6    8    2 f   24.860   0.2264   24.810   0.2580   24.910   0.3721 -0.9743000E-01 0.4528000 
1 1 1    6    8    3 o   59.540   0.4572   59.510   0.5264   59.570   0.7477 -0.5836000E-01 0.9144000 
1 1 1    6    8    4 o   12.820   0.1467   12.930   0.2055   12.710   0.2093 0.2254000 0.2933000 
1 1 1    6    8    5 o   37.930   0.3061   37.690   0.4987   38.160   0.3552 -0.4658000 0.6123000 
1 1 1    6    8    6 f   21.230   0.2070   21.320   0.3397   21.140   0.2368 0.1829000 0.4141000 
1 1 1    6    8    7 o   32.520   0.2709   32.750   0.4442   32.290   0.3103 0.4630000 0.5418000 
1 1 1    6    8    8 o   40.900   0.3264   40.900   0.5334   40.910   0.3765 -0.7858000E-02 0.6529000 
1 1 1    6    8    9 o   27.280   0.2394   27.530   0.3933   27.020   0.2732 0.5044000 0.4789000 
1 1 1    6    8   10 o   25.180   0.1884   25.260   0.2745   25.090   0.2581 0.1699000 0.3768000 
1 1 1    6    8   11 o   14.640   0.1359   14.410   0.1797   14.870   0.2040 -0.4560000 0.2719000 
1 1 1    6    8   12 o   14.480   0.1362   14.290   0.1795   14.670   0.2050 -0.3786000 0.2725000 
1 1 1    6    8   13 o   10.160   0.1370   10.120   0.1870   10.210   0.2004 -0.9279000E-01 0.2741000 
1 1 1    6    8   14 o   21.220   0.1543   21.110   0.2012   21.330   0.2340 -0.2246000 0.3086000 
1 1 1    6    8   15 o   14.400   0.1630   14.230   0.1796   14.570   0.2720 -0.3382000 0.3260000 
1 1 1    6    8   16 o   17.450   0.1749   17.090   0.1872   17.820   0.2956 -0.7306000 0.3499000 
1 1 1    6    8   17 o   5.6300   0.1929   5.6000   0.2408   5.6590   0.3013 -0.5920000E-01 0.3857000 
1 1 1    6    8   18 o   5.6470   0.1899   5.9430   0.2405   5.3500   0.2941 0.5931000 0.3799000 
1 1 1    6    8   19 o   6.7200   0.1694   6.7620   0.2227   6.6790   0.2553 0.8319000E-01 0.3388000 
1 1 1    6    8   20 f   23.230   0.1696   23.290   0.2124   23.170   0.2645 0.1270000 0.3392000 
1 1 1    6    8   21 o   26.660   0.1840   26.550   0.2290   26.780   0.2880 -0.2286000 0.3680000 
1 1 1    6    8   22 o   9.1810   0.1695   9.1910   0.2438   9.1700   0.2355 0.2054000E-01 0.3389000 
1 1 1    6    8   23 o   9.9150   0.1716   9.9350   0.2459   9.8940   0.2395 0.4144000E-01 0.3433000 
1 1 1    6    8   24 o   7.5070   0.2748   7.7660   0.4669   7.2480   0.2898 0.5179000 0.5496000 
1 1 1    6    8   25 o   14.830   0.2354   14.730   0.3762   14.930   0.2831 -0.2010000 0.4708000 
1 1 1    6    8   26 o   10.920   0.1723   11.400   0.2571   10.450   0.2296 0.9554000 0.3447000 
1 1 1    6    8   27 o   14.720   0.1914   14.780   0.3073   14.660   0.2283 0.1188000 0.3828000 
1 1 1    6    8   28 o   9.6610   0.1949   9.5080   0.3120   9.8130   0.2335 -0.3053000 0.3897000 
1 1 1    6    8   29 f   16.960   0.2357   17.060   0.2404   16.850   0.4056 0.2096000 0.4715000 
1 1 1    6    8   30 o   30.480   0.2853   30.290   0.3116   30.670   0.4781 -0.3770000 0.5707000 
1 1 1    6    8   31 o   8.8820   0.2926   9.2460   0.2619   8.5190   0.5234 0.7265000 0.5853000 
1 1 1    6    8   32 o   28.960   0.2144   28.760   0.3031   29.170   0.3033 -0.4058000 0.4288000 
1 1 1    6    8   33 o   13.340   0.1685   13.200   0.2450   13.490   0.2314 -0.2867000 0.3369000 
1 1 1    6    8   34 o   26.400   0.2029   26.340   0.2868   26.460   0.2869 -0.1245000 0.4057000 
1 1 1    6    8   35 o   14.650   0.1689   14.750   0.2437   14.550   0.2339 0.1987000 0.3377000 
1 1 1    6    8   36 o   6.3290   0.2027   6.4340   0.3218   6.2240   0.2467 0.2102000 0.4054000 
1 1 1    6    8   37 o   1.3900   0.4210   1.4440   0.6287   1.3360   0.5601 0.1076000 0.8420000 
1 1 1    6    8   38 o   11.530   0.1634   11.640   0.2441   11.430   0.2173 0.2138000 0.3268000 
1 1 1    6    8   39 o   14.120   0.1609   14.230   0.2373   14.000   0.2173 0.2295000 0.3218000 
1 1 1    6    8   40 o   11.580   0.1648   11.570   0.2454   11.580   0.2202 -0.1325000E-01 0.3297000 
1 1 1    6    8   41 o   8.0370   0.1946   7.6330   0.2950   8.4420   0.2538 -0.8091000 0.3891000 
1 1 1    6    8   42 o   14.290   0.1567   14.180   0.2440   14.400   0.1966 -0.2178000 0.3133000 
1 1 1    6    8   43 o   22.520   0.1730   22.460   0.2677   22.580   0.2191 -0.1170000 0.3459000 
1 1 1    6    8   44 o   6.9600   0.1687   6.8400   0.2334   7.0810   0.2436 -0.2413000 0.3373000 
1 1 1    6    8   45 o   9.5980   0.1586   9.2820   0.2364   9.9140   0.2114 -0.6318000 0.3171000 
1 1 1    6    8   46 o   52.880   0.3091   53.180   0.4774   52.580   0.3926 0.5949000 0.6181000 
1 1 1    6    8   47 o   6.6030   0.1930   6.5990   0.2732   6.6080   0.2726 -0.9365000E-02 0.3859000 
1 1 1    6    8   48 o   18.250   0.1553   17.890   0.2297   18.600   0.2091 -0.7096000 0.3107000 
1 1 1    6    8   49 o   22.220   0.1527   22.020   0.2097   22.430   0.2220 -0.4131000 0.3054000 
1 1 1    6    8   50 o   16.940   0.1413   16.860   0.1929   17.020   0.2065 -0.1634000 0.2826000 
1 1 1    6    8   51 o   10.400   0.1451   10.530   0.1940   10.280   0.2159 0.2545000 0.2903000 
1 1 1    6    8   52 o   13.570   0.1783   13.490   0.1893   13.640   0.3022 -0.1469000 0.3566000 
1 1 1    6    8   53 o   2.1610   0.4599   2.1620   0.6514   2.1610   0.6495 0.3192000E-03 0.9198000 
1 1 1    6    8   54 o   6.8420   0.1918   6.3580   0.2873   7.3260   0.2542 -0.9674000 0.3836000 
1 1 1    6    8   55 o   15.190   0.1597   15.040   0.1957   15.350   0.2523 -0.3035000 0.3193000 
1 1 1    6    8   56 o   21.200   0.1729   20.800   0.2051   21.600   0.2784 -0.8005000 0.3457000 
1 1 1    6    8   57 o   17.080   0.1616   17.030   0.1928   17.130   0.2594 -0.9137000E-01 0.3232000 
1 1 1    6    8   58 o   18.540   0.1652   18.600   0.1774   18.480   0.2788 0.1173000 0.3305000 
1 1 1    6    8   59 o   10.870   0.1756   11.140   0.1775   10.600   0.3029 0.5409000 0.3511000 
1 1 1    6    8   60 o   14.340   0.1387   14.160   0.1734   14.510   0.2165 -0.3504000 0.2774000 
1 1 1    6    8   61 o   12.130   0.1470   12.000   0.1962   12.260   0.2190 -0.2586000 0.2940000 
1 1 1    6    8   62 o   4.1900   0.2841   4.2750   0.3490   4.1040   0.4483 0.1703000 0.5681000 
1 1 1    6    8   63 o   7.4460   0.1768   7.4600   0.2225   7.4310   0.2748 0.2919000E-01 0.3536000 
1 1 1    6    8   64 o   19.340   0.1568   19.300   0.2238   19.390   0.2196 -0.9646000E-01 0.3135000 
1 1 1    6    8   65 o   4.0190   0.3661   4.3340   0.5067   3.7050   0.5286 0.6290000 0.7322000 
1 1 1    6    8   66 o   31.900   0.1931   32.130   0.2754   31.670   0.2708 0.4556000 0.3862000 
1 1 1    6    8   67 o   15.740   0.1433   15.830   0.1787   15.640   0.2240 0.1859000 0.2865000 
1 1 1    6    8   68 o   3.3840   0.3820   2.8770   0.5468   3.8910   0.5337 -1.014000 0.7640000 
1 1 1    6    8   69 o   5.2140   0.2646   5.3210   0.3212   5.1060   0.4206 0.2150000 0.5292000 
1 1 1    6    8   70 o   10.610   0.1684   10.720   0.2062   10.500   0.2664 0.2214000 0.3368000 
1 1 1    6    8   71 o   16.720   0.1492   16.870   0.1871   16.580   0.2324 0.2954000 0.2983000 
1 1 1    6    8   72 o   5.0670   0.3777   5.2570   0.3602   4.8760   0.6641 0.3810000 0.7555000 
1 1 1    6    8   73 o   14.740   0.1850   15.050   0.1920   14.430   0.3164 0.6237000 0.3701000 
1 1 1    6    8   74 o   18.300   0.1466   18.350   0.1933   18.250   0.2204 0.1000000 0.2932000 
1 1 1    6    8   75 o   9.0690   0.1947   9.1920   0.2553   8.9470   0.2941 0.2451000 0.3894000 
1 1 1    6    8   76 o   9.0050   0.1887   8.9650   0.2451   9.0440   0.2869 -0.7920000E-01 0.3773000 
1 1 1    6    8   77 o   3.9610   0.3621   4.2000   0.4568   3.7230   0.5620 0.4770000 0.7242000 
1 1 1    6    8   78 o   9.9220   0.1762   10.150   0.2337   9.6970   0.2638 0.4495000 0.3524000 
1 1 1    6    8   79 o   12.220   0.1699   12.240   0.2504   12.200   0.2299 0.3074000E-01 0.3399000 
1 1 1    6    8   80 o   9.9040   0.1993   9.6890   0.3025   10.120   0.2595 -0.4294000 0.3986000 
1 1 1    6    8   81 o   9.4600   0.2060   9.6210   0.3063   9.3000   0.2755 0.3203000 0.4120000 
1 1 1    6    8   82 o   1.6880   0.4956   1.9440   0.7453   1.4330   0.6534 0.5110000 0.9911000 
1 1 1    6    8   83 o   10.990   0.1695   10.890   0.2302   11.080   0.2489 -0.1906000 0.3390000 
1 1 1    6    8   84 o   3.8560   0.5410   3.8270   0.5526   3.8840   0.9303 -0.5748000E-01 1.082000 
1 1 1    6    8   85 o   8.1470   0.2912   8.5660   0.2816   7.7290   0.5098 0.8364000 0.5824000 
1 1 1    6    8   86 o   3.3040   0.5836   3.5340   0.6123   3.0740   0.9937 0.4594000 1.167000 
1 1 1    6    8   87 o   7.5570   0.2272   7.3820   0.3181   7.7320   0.3245 -0.3495000 0.4545000 
1 1 1    6    8   88 o   6.6000   0.2485   6.7440   0.3363   6.4550   0.3659 0.2890000 0.4970000 
1 1 1    6    8   89 o   2.5230   0.5308   1.9600   0.7840   3.0860   0.7158 -1.127000 1.062000 
1 1 1    6    8   90 o   14.730   0.1638   14.920   0.2358   14.540   0.2273 0.3847000 0.3275000 
1 1 1    6    8   91 o   9.0220   0.2111   9.2300   0.2992   8.8150   0.2978 0.4147000 0.4222000 
1 1 1    6    8   92 f   3.1120   0.5518   3.5460   0.7891   2.6770   0.7716 0.8698000 1.104000 
1 1 1    6    8   93 o   7.9570   0.2423   8.1300   0.3754   7.7840   0.3066 0.3453000 0.4847000 
1 1 1    6    8   94 o   3.5800   0.4970   3.8150   0.7165   3.3450   0.6890 0.4704000 0.9940000 
1 1 1    6    8   95 o   1.7380   0.5269   1.7020   0.7149   1.7740   0.7741 -0.7200000E-01 1.054000 
1 1 1    6    8   96 o   4.2840   0.3649   4.4450   0.4605   4.1220   0.5662 0.3229000 0.7299000 
1 1 1    6    8   97 o   6.4980   0.2570   6.5820   0.3487   6.4130   0.3775 0.1687000 0.5139000 
1 1 1    6    8   98 f   2.7410   0.5432   3.0730   0.6797   2.4080   0.8474 0.6646000 1.086000 
1 1 1    6    8   99 o   2.3390   0.4875   1.3220   0.6253   3.3560   0.7482 -2.034000 0.9751000 
1 1 1    6    8  100 o   1.4120   0.4546   1.4230   0.6445   1.4010   0.6413 0.2198000E-01 0.9092000 
1 1 1    6    8  101 o   3.0140   0.5320   2.6930   0.7412   3.3340   0.7634 -0.6406000 1.064000 
1 1 1    6    8  102 o   1.6000   0.4875   1.3410   0.6266   1.8600   0.7470 -0.5188000 0.9750000 
1 1 1    6    8  103 o   1.6410   0.4981   1.8180   0.7321   1.4640   0.6757 0.3538000 0.9963000 
1 1 1    6    8  104 o   4.3810   0.3727   4.3570   0.5112   4.4050   0.5425 -0.4849000E-01 0.7454000 
1 1 1    6    8  105 o   2.2260   0.5379   2.2930   0.7755   2.1600   0.7457 0.1330000 1.076000 
1 1 1    6    8  106 o   1.8670   0.5119   2.3240   0.7972   1.4090   0.6424 0.9146000 1.024000 
1 1 1    6    8  107 o   6.1100   0.2572   6.1390   0.3738   6.0800   0.3534 0.5881000E-01 0.5144000 
1 1 1    6    8  108 o   2.0860   0.5382   1.8460   0.7682   2.3260   0.7540 -0.4804000 1.076000 
1 1 1    6    8  109 o   1.8460   0.5353   1.6340   0.7261   2.0580   0.7866 -0.4235000 1.071000 
1 1 1    6    8  110 o   2.7420   0.5418   2.8560   0.7290   2.6280   0.8017 0.2281000 1.084000 
1 1 1    6    8  111 o   2.9520   0.5376   2.7270   0.7498   3.1770   0.7707 -0.4495000 1.075000 
1 1 1    6   10    0 o   33.860   0.3334   33.860   0.3334   33.860   0.3334 0.000000 0.000000 
1 1 1    6   10    1 o   41.700   0.2772   41.390   0.3899   42.000   0.3940 -0.6124000 0.5543000 
1 1 1    6   10    2 o   14.030   0.1683   13.950   0.2430   14.110   0.2330 -0.1567000 0.3366000 
1 1 1    6   10    3 o   15.850   0.2004   15.930   0.3263   15.760   0.2328 0.1681000 0.4008000 
1 1 1    6   10    4 o   13.340   0.1699   13.690   0.2420   12.990   0.2387 0.7046000 0.3399000 
1 1 1    6   10    5 o   28.820   0.2629   28.960   0.3004   28.680   0.4315 0.2807000 0.5257000 
1 1 1    6   10    6 o   40.530   0.3353   40.430   0.3831   40.640   0.5504 -0.2148000 0.6706000 
1 1 1    6   10    7 o   2.6440   0.4641   3.0440   0.6241   2.2450   0.6869 0.7989000 0.9281000 
1 1 1    6   10    8 o   17.770   0.1601   17.490   0.2093   18.050   0.2423 -0.5567000 0.3202000 
1 1 1    6   10    9 f   10.920   0.1655   11.050   0.2176   10.790   0.2493 0.2549000 0.3309000 
1 1 1    6   10   10 o   9.3350   0.1671   9.2930   0.2264   9.3760   0.2457 -0.8365000E-01 0.3342000 
1 1 1    6   10   11 o   9.9510   0.1671   10.190   0.2173   9.7120   0.2539 0.4775000 0.3342000 
1 1 1    6   10   12 o   9.1490   0.1750   9.2450   0.2404   9.0530   0.2542 0.1920000 0.3499000 
1 1 1    6   10   13 o   14.260   0.1574   14.280   0.2059   14.250   0.2381 0.3540000E-01 0.3148000 
1 1 1    6   10   14 f   15.950   0.1585   16.150   0.2098   15.750   0.2375 0.4086000 0.3169000 
1 1 1    6   10   15 o   16.880   0.1913   16.870   0.2145   16.880   0.3168 -0.1305000E-01 0.3826000 
1 1 1    6   10   16 o   13.040   0.2029   12.930   0.2668   13.150   0.3058 -0.2279000 0.4059000 
1 1 1    6   10   17 o   19.640   0.2164   19.670   0.2741   19.610   0.3348 0.5285000E-01 0.4327000 
1 1 1    6   10   18 o   15.700   0.2044   15.460   0.2613   15.930   0.3143 -0.4754000 0.4087000 
1 1 1    6   10   19 o   20.800   0.2045   20.460   0.2204   21.140   0.3444 -0.6831000 0.4089000 
1 1 1    6   10   20 o   9.1550   0.2052   8.6450   0.2420   9.6650   0.3315 -1.021000 0.4104000 
1 1 1    6   10   21 o   9.5080   0.1989   9.1970   0.2389   9.8200   0.3180 -0.6230000 0.3977000 
1 1 1    6   10   22 o   14.190   0.2103   14.190   0.2103  ?   ?       ?      ? 
1 1 1    6   10   23 o   1.9380   0.5604   1.7920   0.6609   2.0840   0.9052 -0.2929000 1.121000 
1 1 1    6   10   24 o   24.720   0.2726   24.260   0.2924   25.180   0.4601 -0.9256000 0.5451000 
1 1 1    6   10   25 o   8.2750   0.2236   8.3250   0.3331   8.2250   0.2985 0.9938000E-01 0.4473000 
1 1 1    6   10   26 o   19.950   0.1939   19.860   0.2791   20.030   0.2693 -0.1616000 0.3878000 
1 1 1    6   10   27 o   5.3500   0.2930   5.7340   0.4282   4.9660   0.4001 0.7682000 0.5860000 
1 1 1    6   10   28 o   10.520   0.2138   10.380   0.2975   10.660   0.3071 -0.2822000 0.4276000 
1 1 1    6   10   29 o   22.150   0.2012   22.160   0.2901   22.140   0.2790 0.2134000E-01 0.4025000 
1 1 1    6   10   30 o   12.800   0.2220   12.410   0.3560   13.190   0.2655 -0.7806000 0.4441000 
1 1 1    6   10   31 o   4.9460   0.3566   5.3860   0.5544   4.5050   0.4487 0.8813000 0.7132000 
1 1 1    6   10   32 o   7.1600   0.2826   7.4300   0.4562   6.8900   0.3336 0.5398000 0.5652000 
1 1 1    6   10   33 o   21.560   0.2352   21.900   0.3817   21.220   0.2751 0.6795000 0.4705000 
1 1 1    6   10   34 f   23.370   0.2436   23.260   0.3942   23.480   0.2863 -0.2193000 0.4872000 
1 1 1    6   10   35 o   11.750   0.1986   11.720   0.2949   11.790   0.2660 -0.6668000E-01 0.3971000 
1 1 1    6   10   36 o   6.8200   0.2609   6.3970   0.4147   7.2440   0.3168 -0.8470000 0.5219000 
1 1 1    6   10   37 f   11.900   0.1941   12.050   0.2836   11.740   0.2650 0.3100000 0.3881000 
1 1 1    6   10   38 o   8.1660   0.2306   8.3260   0.3433   8.0070   0.3079 0.3183000 0.4611000 
1 1 1    6   10   39 o   13.170   0.1926   13.280   0.2819   13.050   0.2624 0.2295000 0.3851000 
1 1 1    6   10   40 o   9.9970   0.2099   9.9950   0.3126  10.0000   0.2801 -0.4382000E-02 0.4198000 
1 1 1    6   10   41 o   6.8890   0.2567   6.7710   0.3802   7.0080   0.3451 -0.2369000 0.5134000 
1 1 1    6   10   42 o   23.410   0.2073   23.020   0.2911   23.800   0.2953 -0.7729000 0.4146000 
1 1 1    6   10   43 f   10.010   0.2127   10.010   0.3142   10.020   0.2868 -0.1096000E-01 0.4254000 
1 1 1    6   10   44 o   25.480   0.1945   25.660   0.3031   25.300   0.2437 0.3586000 0.3889000 
1 1 1    6   10   45 o   26.150   0.1977   26.310   0.3076   25.990   0.2483 0.3248000 0.3953000 
1 1 1    6   10   46 o   22.520   0.1869   22.510   0.2920   22.520   0.2335 -0.1299000E-01 0.3739000 
1 1 1    6   10   47 o   6.1710   0.2743   5.9020   0.4501   6.4400   0.3137 -0.5374000 0.5487000 
1 1 1    6   10   48 o   6.4070   0.3037  ?   ?    6.4070   0.3037      ?      ? 
1 1 1    6   10   49 o   19.700   0.2405   19.520   0.4234   19.870   0.2283 -0.3495000 0.4810000 
1 1 1    6   10   50 o   18.590   0.2518   18.430   0.4198   18.760   0.2784 -0.3309000 0.5037000 
1 1 1    6   10   51 o   5.9710   0.3062   5.8620   0.4727   6.0790   0.3893 -0.2169000 0.6124000 
1 1 1    6   10   52 o   15.950   0.1739   16.140   0.2133   15.760   0.2747 0.3779000 0.3477000 
1 1 1    6   10   53 o   12.950   0.1939   13.210   0.2156   12.690   0.3223 0.5207000 0.3878000 
1 1 1    6   10   54 o   17.490   0.1871   17.580   0.2170   17.410   0.3048 0.1707000 0.3742000 
1 1 1    6   10   55 o   8.4360   0.1979   8.3050   0.2650   8.5660   0.2940 -0.2613000 0.3958000 
1 1 1    6   10   56 o   11.790   0.1638   11.790   0.2242   11.800   0.2390 -0.8724000E-02 0.3277000 
1 1 1    6   10   57 o   5.3730   0.2658   5.2490   0.3669   5.4980   0.3847 -0.2488000 0.5316000 
1 1 1    6   10   58 o   10.790   0.1717   10.510   0.2357   11.080   0.2497 -0.5708000 0.3433000 
1 1 1    6   10   59 o   9.2920   0.2230   9.4580   0.3525   9.1260   0.2731 0.3316000 0.4459000 
1 1 1    6   10   60 o   10.110   0.2178   9.8330   0.3492   10.400   0.2604 -0.5628000 0.4356000 
1 1 1    6   10   61 o   24.950   0.1989   24.830   0.3078   25.070   0.2519 -0.2386000 0.3978000 
1 1 1    6   10   62 o   18.540   0.1607   18.810   0.2215   18.270   0.2329 0.5343000 0.3214000 
1 1 1    6   10   63 o   13.000   0.1665   12.930   0.2268   13.080   0.2439 -0.1527000 0.3331000 
1 1 1    6   10   64 o   23.380   0.1956   23.570   0.3036   23.190   0.2468 0.3760000 0.3912000 
1 1 1    6   10   65 o   11.770   0.1722   11.690   0.2374   11.840   0.2495 -0.1491000 0.3444000 
1 1 1    6   10   66 o   5.0940   0.3273   4.4600   0.4801   5.7290   0.4449 -1.270000 0.6545000 
1 1 1    6   10   67 f   10.600   0.1971   10.680   0.2529   10.520   0.3024 0.1538000 0.3943000 
1 1 1    6   10   68 o   14.000   0.1818   13.900   0.2346   14.090   0.2778 -0.1936000 0.3636000 
1 1 1    6   10   69 o   8.8520   0.2485   9.0380   0.2858   8.6660   0.4066 0.3729000 0.4970000 
1 1 1    6   10   70 o   20.560   0.1696   20.580   0.2319   20.540   0.2475 0.3638000E-01 0.3392000 
1 1 1    6   10   71 o   8.6590   0.2303   8.8530   0.2975   8.4650   0.3516 0.3888000 0.4605000 
1 1 1    6   10   72 o   10.090   0.2203   10.660   0.3074   9.5290   0.3155 1.132000 0.4405000 
1 1 1    6   10   73 o   7.1630   0.2865   7.3170   0.4045   7.0090   0.4058 0.3078000 0.5730000 
1 1 1    6   10   74 o   14.490   0.1946   14.600   0.2785   14.380   0.2720 0.2277000 0.3893000 
1 1 1    6   10   75 o   8.7550   0.2285   8.6550   0.3096   8.8550   0.3362 -0.2008000 0.4571000 
1 1 1    6   10   76 o   11.160   0.2141   10.930   0.3118   11.380   0.2934 -0.4484000 0.4281000 
1 1 1    6   10   77 o   5.1970   0.3604   5.1140   0.5053   5.2810   0.5139 -0.1670000 0.7207000 
1 1 1    6   10   78 o   14.200   0.1842   14.270   0.2474   14.120   0.2729 0.1444000 0.3684000 
1 1 1    6   10   79 o   9.2160   0.2253   9.1920   0.2968   9.2400   0.3390 -0.4811000E-01 0.4505000 
1 1 1    6   10   80 o   15.080   0.2438   15.010   0.2192   15.150   0.4355 -0.1384000 0.4876000 
1 1 1    6   10   81 o   10.440   0.4734   11.670   0.2429   9.2130   0.9152 2.462000 0.9469000 
1 1 1    6   10   82 o   8.9940   0.4696   8.9440   0.2788   9.0440   0.8969 -0.9980000E-01 0.9392000 
1 1 1    6   10   83 o   7.0330   0.3235   7.1460   0.3383   6.9210   0.5516 0.2243000 0.6471000 
1 1 1    6   10   84 o   8.0240   0.2474   7.5680   0.3353   8.4790   0.3639 -0.9113000 0.4948000 
1 1 1    6   10   85 o   16.100   0.1728   16.220   0.2253   15.980   0.2622 0.2323000 0.3457000 
1 1 1    6   10   86 o   5.6470   0.3477   5.7840   0.4515   5.5100   0.5288 0.2742000 0.6953000 
1 1 1    6   10   87 o   12.050   0.1989   11.960   0.2642   12.140   0.2974 -0.1733000 0.3978000 
1 1 1    6   10   88 o   8.7420   0.2415   8.6180   0.3213   8.8660   0.3606 -0.2479000 0.4829000 
1 1 1    6   10   89 o   9.9400   0.2425   9.9730   0.3521   9.9080   0.3334 0.6497000E-01 0.4849000 
1 1 1    6   10   90 o   9.6910   0.2399   9.7490   0.3463   9.6320   0.3321 0.1170000 0.4798000 
1 1 1    6   10   91 o   6.2830   0.3411   6.5950   0.4876   5.9720   0.4773 0.6223000 0.6823000 
1 1 1    6   10   92 o   7.2210   0.3001   6.7910   0.4471   7.6520   0.4003 -0.8605000 0.6001000 
1 1 1    6   10   93 o   2.0550   0.5647   1.9810   0.7536   2.1300   0.8412 -0.1487000 1.129000 
1 1 1    6   10   94 o   6.5810   0.2797   6.3780   0.3556   6.7830   0.4318 -0.4050000 0.5594000 
1 1 1    6   10   95 o   5.1860   0.3390   5.0530   0.4288   5.3190   0.5251 -0.2659000 0.6780000 
1 1 1    6   10   96 o   2.7180   0.5595   2.3650   0.7783   3.0710   0.8040 -0.7067000 1.119000 
1 1 1    6   10   97 f   4.0340   0.4349   3.5280   0.5987   4.5390   0.6308 -1.011000 0.8697000 
1 1 1    6   10   98 o   1.9690   0.5605   2.0190   0.7575   1.9190   0.8263 0.9981000E-01 1.121000 
1 1 1    6   10   99 o   3.5620   0.4995   3.2270   0.6432   3.8960   0.7644 -0.6696000 0.9990000 
1 1 1    6   10  100 o   3.6300   0.4624   2.9760   0.6961   4.2830   0.6090 -1.307000 0.9249000 
1 1 1    6   10  101 o   5.9840   0.2713   6.1690   0.3896   5.7990   0.3776 0.3697000 0.5426000 
1 1 1    6   10  102 o   3.9660   0.4390   4.6160   0.5957   3.3170   0.6449 1.299000 0.8779000 
1 1 1    6   10  103 o   3.5540   0.4940   4.3360   0.6312   2.7710   0.7601 1.565000 0.9880000 
1 1 1    6   10  104 f   4.5870   0.3593   4.3350   0.5095   4.8380   0.5067 -0.5027000 0.7186000 
1 1 1    6   10  105 o   2.7260   0.5037   1.8760   0.7292   3.5760   0.6952 -1.700000 1.007000 
1 1 1    6   10  106 o   4.3080   0.3905   4.5820   0.4654   4.0350   0.6272 0.5463000 0.7810000 
1 1 1    6   10  107 f   4.4980   0.3617   4.9760   0.4273   4.0200   0.5836 0.9557000 0.7233000 
1 1 1    6   10  108 o   2.2540   0.5602   2.1950   0.7424   2.3140   0.8391 -0.1186000 1.120000 
1 1 1    6   10  109 o   2.1810   1.0030  ?   ?    2.1810   1.0030      ?      ? 
1 1 1    6   12    0 o   3.7800   0.5812   3.7800   0.5812   3.7800   0.5812 0.000000 0.000000 
1 1 1    6   12    1 o   15.760   0.1913   15.900   0.2709   15.620   0.2703 0.2869000 0.3826000 
1 1 1    6   12    2 o   9.4920   0.2150   9.5100   0.3095   9.4740   0.2985 0.3638000E-01 0.4300000 
1 1 1    6   12    3 o   4.7820   0.4111   4.7510   0.6775   4.8130   0.4659 -0.6152000E-01 0.8223000 
1 1 1    6   12    4 o   14.630   0.2291   14.340   0.3692   14.920   0.2714 -0.5791000 0.4582000 
1 1 1    6   12    5 o   15.040   0.2297   15.310   0.3739   14.780   0.2668 0.5303000 0.4593000 
1 1 1    6   12    6 o   5.2150   0.3577   5.5200   0.5495   4.9100   0.4579 0.6095000 0.7153000 
1 1 1    6   12    7 o   18.690   0.1994   18.630   0.2914   18.750   0.2721 -0.1136000 0.3987000 
1 1 1    6   12    8 o   9.0560   0.2100   8.8990   0.2777   9.2130   0.3150 -0.3139000 0.4200000 
1 1 1    6   12    9 o   14.950   0.2309   14.720   0.2343   15.180   0.3980 -0.4557000 0.4618000 
1 1 1    6   12   10 o   4.8440   0.3299   4.6380   0.4262   5.0510   0.5036 -0.4137000 0.6597000 
1 1 1    6   12   11 o   14.770   0.2340   14.810   0.2338   14.730   0.4054 0.7996000E-01 0.4679000 
1 1 1    6   12   12 o   14.070   0.2451   14.060   0.2375   14.080   0.4288 -0.2292000E-01 0.4902000 
1 1 1    6   12   13 o   16.830   0.2322   16.910   0.2349   16.740   0.4006 0.1773000 0.4644000 
1 1 1    6   12   14 f   7.9310   0.2888   7.5950   0.3090   8.2660   0.4881 -0.6710000 0.5777000 
1 1 1    6   12   15 o   6.9060   0.2900   7.3350   0.3156   6.4770   0.4866 0.8581000 0.5800000 
1 1 1    6   12   16 o   9.7080   0.2362   9.7390   0.2807   9.6770   0.3799 0.6253000E-01 0.4723000 
1 1 1    6   12   17 o   4.6410   0.3478   4.9060   0.4354   4.3750   0.5424 0.5314000 0.6956000 
1 1 1    6   12   18 o   9.0320   0.2187   9.2030   0.2809   8.8620   0.3353 0.3408000 0.4374000 
1 1 1    6   12   19 f   7.1480   0.2589   7.0500   0.3529   7.2460   0.3790 -0.1952000 0.5179000 
1 1 1    6   12   20 o   6.2330   0.2742   6.6850   0.3433   5.7800   0.4278 0.9051000 0.5484000 
1 1 1    6   12   21 o   27.720   0.2090   27.610   0.2640   27.830   0.3241 -0.2191000 0.4180000 
1 1 1    6   12   22 o   18.120   0.1865   18.320   0.2398   17.920   0.2856 0.3998000 0.3729000 
1 1 1    6   12   23 o   20.130   0.1893   19.790   0.2405   20.480   0.2923 -0.6862000 0.3785000 
1 1 1    6   12   24 o   5.0580   0.3307   4.8750   0.4586   5.2410   0.4766 -0.3669000 0.6614000 
1 1 1    6   12   25 o   9.8950   0.2092   9.7320   0.2759   10.060   0.3146 -0.3254000 0.4185000 
1 1 1    6   12   26 o   5.3830   0.3471   5.5620   0.5052   5.2050   0.4762 0.3579000 0.6942000 
1 1 1    6   12   27 o   10.220   0.2367   10.240   0.3476   10.200   0.3216 0.4560000E-01 0.4735000 
1 1 1    6   12   28 o   14.030   0.2095   14.310   0.3040   13.750   0.2884 0.5552000 0.4191000 
1 1 1    6   12   29 o   15.050   0.2115   15.390   0.3103   14.710   0.2876 0.6895000 0.4231000 
1 1 1    6   12   30 f   28.650   0.2363   28.690   0.3395   28.620   0.3289 0.6185000E-01 0.4726000 
1 1 1    6   12   31 o   17.790   0.2328   17.720   0.3090   17.850   0.3483 -0.1355000 0.4656000 
1 1 1    6   12   32 o   21.080   0.2167   20.940   0.3139   21.220   0.2988 -0.2851000 0.4333000 
1 1 1    6   12   33 o   5.2830   0.4567   4.7680   0.8047   5.7980   0.4319 -1.030000 0.9133000 
1 1 1    6   12   34 f   13.650   0.2568   13.340   0.4229   13.950   0.2913 -0.6097000 0.5135000 
1 1 1    6   12   35 o   9.2150   0.2519   8.8830   0.3880   9.5460   0.3214 -0.6626000 0.5038000 
1 1 1    6   12   36 f   10.060   0.2422   9.9120   0.3692   10.200   0.3137 -0.2921000 0.4845000 
1 1 1    6   12   37 f   18.820   0.2114   18.820   0.3086   18.830   0.2889 -0.1797000E-01 0.4228000 
1 1 1    6   12   38 o   8.2380   0.2632   8.2910   0.4011   8.1850   0.3411 0.1056000 0.5265000 
1 1 1    6   12   39 o   17.770   0.2088   17.910   0.3043   17.630   0.2860 0.2753000 0.4176000 
1 1 1    6   12   40 o   6.6230   0.3154   6.5900   0.4839   6.6550   0.4046 -0.6495000E-01 0.6307000 
1 1 1    6   12   41 o   14.570   0.2755   14.370   0.4679   14.770   0.2910 -0.3962000 0.5510000 
1 1 1    6   12   42 o   9.3850   0.3441   8.9470   0.6026   9.8240   0.3324 -0.8769000 0.6882000 
1 1 1    6   12   43 o   16.840   0.2720   16.830   0.4613   16.850   0.2885 -0.2530000E-01 0.5440000 
1 1 1    6   12   44 o   2.4780   0.5707   2.0040   0.8326   2.9530   0.7807 -0.9491000 1.141000 
1 1 1    6   12   45 o   13.050   0.2215   12.730   0.3277   13.380   0.2982 -0.6513000 0.4431000 
1 1 1    6   12   46 o   5.9100   0.3599   6.0440   0.5369   5.7750   0.4795 0.2686000 0.7199000 
1 1 1    6   12   47 o   18.380   0.3097   17.910   0.3119   18.850   0.5351 -0.9359000 0.6194000 
1 1 1    6   12   48 o   6.4190   0.5610   6.7140   0.4954   6.1230   1.0070 0.5910000 1.122000 
1 1 1    6   12   49 o   19.790   0.2212   19.400   0.3134   20.190   0.3121 -0.7837000 0.4423000 
1 1 1    6   12   50 o   18.900   0.2191   19.270   0.3158   18.530   0.3039 0.7432000 0.4383000 
1 1 1    6   12   51 o   19.450   0.2187   19.710   0.3174   19.200   0.3011 0.5106000 0.4374000 
1 1 1    6   12   52 o   2.2960   0.5890   2.1420   0.8845   2.4500   0.7779 -0.3081000 1.178000 
1 1 1    6   12   53 o   28.260   0.2197   27.980   0.3415   28.550   0.2764 -0.5682000 0.4393000 
1 1 1    6   12   54 o   7.6880   0.2900   7.1930   0.4876   8.1830   0.3141 -0.9895000 0.5800000 
1 1 1    6   12   55 o   13.500   0.2121   13.440   0.3399   13.570   0.2537 -0.1267000 0.4241000 
1 1 1    6   12   56 o   18.080   0.2114   18.350   0.3217   17.820   0.2744 0.5265000 0.4228000 
1 1 1    6   12   57 o   6.0240   0.3770   5.4250   0.6319   6.6220   0.4114 -1.197000 0.7540000 
1 1 1    6   12   58 o   19.150   0.2121   18.790   0.3214   19.510   0.2767 -0.7233000 0.4241000 
1 1 1    6   12   59 o   11.380   0.1945   11.060   0.2752   11.700   0.2750 -0.6325000 0.3891000 
1 1 1    6   12   60 o   14.980   0.1796   14.860   0.2508   15.100   0.2573 -0.2375000 0.3593000 
1 1 1    6   12   61 o   16.460   0.1792   16.600   0.2503   16.320   0.2564 0.2747000 0.3583000 
1 1 1    6   12   62 o   12.580   0.1959   12.170   0.2771   12.980   0.2768 -0.8171000 0.3917000 
1 1 1    6   12   63 f   1.3910   0.4694   1.3860   0.6662   1.3960   0.6614 -0.9904000E-02 0.9388000 
1 1 1    6   12   64 o   7.9490   0.2739   7.7720   0.4153   8.1270   0.3574 -0.3555000 0.5478000 
1 1 1    6   12   65 o   8.4440   0.3039   8.7010   0.3890   8.1860   0.4671 0.5142000 0.6078000 
1 1 1    6   12   66 o   2.2970   0.6164   1.9590   0.7837   2.6360   0.9516 -0.6763000 1.233000 
1 1 1    6   12   67 o   23.530   0.2220   23.480   0.2564   23.580   0.3624 -0.9265000E-01 0.4439000 
1 1 1    6   12   68 o   10.060   0.2262   9.7170   0.3214   10.410   0.3185 -0.6891000 0.4525000 
1 1 1    6   12   69 o   5.8520   0.3474   5.9310   0.4680   5.7740   0.5136 0.1573000 0.6949000 
1 1 1    6   12   70 f   4.8540   0.4159   4.4710   0.6269   5.2360   0.5467 -0.7641000 0.8318000 
1 1 1    6   12   71 f   2.5580   0.6374   2.7030   0.9153   2.4120   0.8874 0.2911000 1.275000 
1 1 1    6   12   72 o   3.4320   0.5503   4.2970   0.6563   2.5670   0.8837 1.729000 1.101000 
1 1 1    6   12   73 o   5.7120   0.3737   5.3000   0.5525   6.1240   0.5034 -0.8234000 0.7474000 
1 1 1    6   12   74 o   11.000   0.2265   11.120   0.3101   10.890   0.3302 0.2318000 0.4530000 
1 1 1    6   12   75 f   13.250   0.2095   13.360   0.2930   13.140   0.2995 0.2166000 0.4190000 
1 1 1    6   12   76 o   2.0760   0.6132   2.3420   0.8771   1.8100   0.8572 0.5315000 1.226000 
1 1 1    6   12   77 o   14.850   0.2726   14.850   0.2726  ?   ?       ?      ? 
1 1 1    6   12   78 o   4.7600   0.5490   5.6970   0.4659   3.8230   0.9941 1.874000 1.098000 
1 1 1    6   12   79 o   12.130   0.2467   12.610   0.2867   11.650   0.4015 0.9605000 0.4933000 
1 1 1    6   12   80 o   7.6010   0.2821   7.2250   0.4077   7.9760   0.3901 -0.7510000 0.5643000 
1 1 1    6   12   81 o   3.4680   0.5331   3.2500   0.7743   3.6870   0.7331 -0.4378000 1.066000 
1 1 1    6   12   82 o   11.880   0.2176   11.820   0.2858   11.940   0.3282 -0.1267000 0.4352000 
1 1 1    6   12   83 f   6.4630   0.3175   6.7770   0.4289   6.1490   0.4684 0.6272000 0.6351000 
1 1 1    6   12   84 o   4.8650   0.4283   5.5090   0.5114   4.2220   0.6873 1.288000 0.8567000 
1 1 1    6   12   85 o   7.5060   0.2914   7.9060   0.3926   7.1060   0.4308 0.8004000 0.5829000 
1 1 1    6   12   86 o   2.2190   0.6451   2.4170   0.9910   2.0220   0.8260 0.3956000 1.290000 
1 1 1    6   12   87 o   10.120   0.3417   9.7040   0.4782   10.530   0.4881 -0.8255000 0.6833000 
1 1 1    6   12   88 o   9.1680   0.3036   9.6210   0.4932   8.7150   0.3543 0.9055000 0.6073000 
1 1 1    6   12   89 o   7.9270   0.2664   8.2080   0.3686   7.6450   0.3847 0.5627000 0.5328000 
1 1 1    6   12   90 o   1.6760   0.5364   1.6660   0.7384   1.6860   0.7783 -0.1968000E-01 1.073000 
1 1 1    6   12   91 o   6.9370   0.3112   7.1040   0.3857   6.7700   0.4885 0.3342000 0.6224000 
1 1 1    6   12   92 o   3.1960   0.5937   3.0910   0.8056   3.3000   0.8722 -0.2085000 1.187000 
1 1 1    6   12   93 o   2.0570   0.5673   2.2330   0.8123   1.8810   0.7922 0.3519000 1.135000 
1 1 1    6   12   94 o   2.3710   0.5579   2.9260   0.8022   1.8160   0.7755 1.110000 1.116000 
1 1 1    6   12   95 o   5.5510   0.3710   5.1450   0.5785   5.9570   0.4647 -0.8124000 0.7421000 
1 1 1    6   12   96 f   2.4840   0.6042   2.2080   0.8604   2.7600   0.8485 -0.5525000 1.208000 
1 1 1    6   12   97 o   3.9930   0.5622   3.8400   0.9217   4.1470   0.6441 -0.3071000 1.124000 
1 1 1    6   12   98 o   4.2520   0.4640   4.5100   0.6572   3.9940   0.6553 0.5158000 0.9280000 
1 1 1    6   12   99 o   5.4840   0.3585   5.7250   0.4964   5.2430   0.5174 0.4816000 0.7170000 
1 1 1    6   12  100 o   2.9490   0.5599   3.3970   0.7242   2.5010   0.8540 0.8964000 1.120000 
1 1 1    6   12  101 o   4.9560   0.3789   5.2230   0.4992   4.6880   0.5702 0.5353000 0.7579000 
1 1 1    6   12  102 o   1.8190   0.5572   1.4610   0.6706   2.1770   0.8901 -0.7158000 1.114000 
1 1 1    6   12  103 o   3.4730   0.5798   2.9400   0.7737   4.0060   0.8637 -1.066000 1.160000 
1 1 1    6   12  104 o   2.0330   0.5572   2.0780   0.7701   1.9890   0.8054 0.8869000E-01 1.114000 
1 1 1    6   12  105 o   2.5800   0.5851   2.2040   0.8303   2.9560   0.8246 -0.7518000 1.170000 
1 1 1    6   14    0 o   4.8480   0.6122   4.8480   0.6122   4.8480   0.6122 0.000000 0.000000 
1 1 1    6   14    1 o   1.9310   0.5975   1.9870   0.9129   1.8760   0.7712 0.1110000 1.195000 
1 1 1    6   14    2 o   4.9520   0.5428   5.4450   0.8781   4.4590   0.6383 0.9854000 1.086000 
1 1 1    6   14    3 o   3.4910   0.6529   2.9020   1.1000   4.0790   0.7032 -1.177000 1.306000 
1 1 1    6   14    4 o   1.9450   0.6146   2.4850   1.0350   1.4050   0.6628 1.080000 1.229000 
1 1 1    6   14    5 o   3.1760   0.6084   2.9840   0.9289   3.3670   0.7859 -0.3825000 1.217000 
1 1 1    6   14    6 o   3.3060   0.6441   3.3510   0.9700   3.2620   0.8475 0.8969000E-01 1.288000 
1 1 1    6   14    7 o   9.3590   0.2798   9.5110   0.4183   9.2060   0.3717 0.3049000 0.5596000 
1 1 1    6   14    8 o   9.0730   0.2477   9.0750   0.3240   9.0700   0.3749 0.4871000E-02 0.4955000 
1 1 1    6   14    9 o   9.8350   0.2336   9.5040   0.3231   10.170   0.3375 -0.6611000 0.4673000 
1 1 1    6   14   10 o   7.7880   0.2944   7.6530   0.4435   7.9240   0.3872 -0.2709000 0.5887000 
1 1 1    6   14   11 o   3.1910   0.5433   3.9000   0.6888   2.4820   0.8404 1.418000 1.087000 
1 1 1    6   14   12 o   8.2300   0.3702   8.7580   0.3356   7.7030   0.6600 1.055000 0.7404000 
1 1 1    6   14   13 o   23.370   0.2665   23.420   0.2683   23.320   0.4605 0.1007000 0.5330000 
1 1 1    6   14   14 o   10.740   0.2765   11.070   0.2992   10.400   0.4650 0.6692000 0.5529000 
1 1 1    6   14   15 o   19.750   0.2381   19.620   0.2629   19.880   0.3971 -0.2592000 0.4763000 
1 1 1    6   14   16 o   18.960   0.2373   18.400   0.2627   19.530   0.3953 -1.133000 0.4746000 
1 1 1    6   14   17 o   8.7200   0.2859   9.0150   0.3296   8.4240   0.4672 0.5915000 0.5718000 
1 1 1    6   14   18 o   16.070   0.2111   16.290   0.2686   15.850   0.3258 0.4377000 0.4222000 
1 1 1    6   14   19 o   10.610   0.2305   10.350   0.3022   10.860   0.3480 -0.5140000 0.4609000 
1 1 1    6   14   20 o   17.000   0.2049   16.920   0.2594   17.090   0.3172 -0.1657000 0.4097000 
1 1 1    6   14   21 o   11.330   0.2298   11.050   0.2999   11.610   0.3482 -0.5607000 0.4596000 
1 1 1    6   14   22 o   26.150   0.2171   26.550   0.2751   25.740   0.3358 0.8116000 0.4342000 
1 1 1    6   14   23 o   18.860   0.2072   18.950   0.2655   18.760   0.3182 0.1929000 0.4144000 
1 1 1    6   14   24 f   21.740   0.2107   21.750   0.2716   21.740   0.3223 0.3195000E-02 0.4215000 
1 1 1    6   14   25 o   8.1170   0.2779   8.0710   0.3695   8.1620   0.4151 -0.9111000E-01 0.5557000 
1 1 1    6   14   26 o   21.790   0.2073   22.150   0.2680   21.420   0.3164 0.7317000 0.4147000 
1 1 1    6   14   27 o   14.520   0.2152   14.410   0.2834   14.630   0.3239 -0.2221000 0.4304000 
1 1 1    6   14   28 o   23.580   0.2152   23.900   0.2793   23.250   0.3275 0.6585000 0.4304000 
1 1 1    6   14   29 o   8.1050   0.3217   7.9180   0.4968   8.2930   0.4088 -0.3754000 0.6434000 
1 1 1    6   14   30 o   18.500   0.2348   18.540   0.3421   18.470   0.3218 0.7226000E-01 0.4697000 
1 1 1    6   14   31 o   24.660   0.2412   24.450   0.3469   24.870   0.3352 -0.4274000 0.4824000 
1 1 1    6   14   32 o   20.230   0.2378   20.310   0.3461   20.150   0.3262 0.1650000 0.4756000 
1 1 1    6   14   33 o   16.620   0.3133   16.730   0.5336   16.520   0.3285 0.2061000 0.6266000 
1 1 1    6   14   34 o   25.850   0.3320   26.250   0.5147   25.440   0.4197 0.8088000 0.6641000 
1 1 1    6   14   35 o   3.6020   0.7223   4.3070   1.1250   2.8970   0.9060 1.410000 1.445000 
1 1 1    6   14   36 o   14.650   0.2434   14.450   0.3674   14.860   0.3195 -0.4107000 0.4869000 
1 1 1    6   14   37 f   15.870   0.2843   16.010   0.4706   15.730   0.3190 0.2773000 0.5685000 
1 1 1    6   14   38 o   12.600   0.2539   12.880   0.3746   12.330   0.3427 0.5541000 0.5078000 
1 1 1    6   14   39 o   15.070   0.3639   15.320   0.3519   14.820   0.6370 0.5080000 0.7277000 
1 1 1    6   14   40 o   14.610   0.3508   14.740   0.3541   14.490   0.6056 0.2487000 0.7015000 
1 1 1    6   14   41 o   16.780   0.3791   17.100   0.3442   16.450   0.6757 0.6541000 0.7583000 
1 1 1    6   14   42 o   5.7760   0.4613   6.3080   0.6277   5.2430   0.6761 1.065000 0.9225000 
1 1 1    6   14   43 o   20.780   0.2616   20.760   0.3444   20.800   0.3940 -0.4187000E-01 0.5233000 
1 1 1    6   14   44 o   9.2550   0.3251   9.2880   0.4638   9.2210   0.4557 0.6704000E-01 0.6502000 
1 1 1    6   14   45 o   14.360   0.2680   14.130   0.3686   14.580   0.3892 -0.4494000 0.5360000 
1 1 1    6   14   46 o   19.790   0.2436   19.670   0.3574   19.910   0.3311 -0.2341000 0.4872000 
1 1 1    6   14   47 o   22.860   0.2420   23.240   0.3518   22.470   0.3324 0.7722000 0.4840000 
1 1 1    6   14   48 o   11.400   0.3565   12.070   0.6111   10.730   0.3672 1.340000 0.7129000 
1 1 1    6   14   49 o   17.330   0.2450   17.510   0.3633   17.140   0.3287 0.3705000 0.4899000 
1 1 1    6   14   50 o   7.1180   0.4735   7.4240   0.7957   6.8130   0.5136 0.6114000 0.9470000 
1 1 1    6   14   51 o   13.890   0.3175   13.990   0.5341   13.790   0.3436 0.2034000 0.6351000 
1 1 1    6   14   52 o   20.100   0.2959   19.970   0.4866   20.230   0.3369 -0.2574000 0.5918000 
1 1 1    6   14   53 o   12.490   0.3425   12.040   0.5737   12.940   0.3744 -0.8972000 0.6850000 
1 1 1    6   14   54 o   14.370   0.2745   14.460   0.4180   14.270   0.3559 0.1976000 0.5490000 
1 1 1    6   14   55 o   6.1640   0.4665   6.1900   0.7161   6.1380   0.5980 0.5189000E-01 0.9329000 
1 1 1    6   14   56 o   12.490   0.2915   12.150   0.4484   12.830   0.3727 -0.6723000 0.5831000 
1 1 1    6   14   57 o   3.8930   0.6857   3.4470   1.0780   4.3380   0.8476 -0.8912000 1.371000 
1 1 1    6   14   58 o   6.7380   0.4420   6.5960   0.7071   6.8790   0.5305 -0.2828000 0.8840000 
1 1 1    6   14   59 o   6.0590   0.4546   5.7750   0.7905   6.3420   0.4492 -0.5665000 0.9093000 
1 1 1    6   14   60 o   5.8830   0.4995   5.0580   0.8896   6.7070   0.4544 -1.649000 0.9990000 
1 1 1    6   14   61 o   2.3150   0.6438   1.9350   0.8991   2.6950   0.9218 -0.7600000 1.288000 
1 1 1    6   14   62 o   13.180   0.2859   13.380   0.4229   12.980   0.3848 0.4011000 0.5718000 
1 1 1    6   14   63 o   2.1700   0.6671   2.3390   1.0200   2.0010   0.8597 0.3381000 1.334000 
1 1 1    6   14   64 f   20.320   0.2384   20.050   0.3825   20.590   0.2846 -0.5474000 0.4767000 
1 1 1    6   14   65 o   3.0920   0.6651   2.2460   1.0590   3.9370   0.8054 -1.691000 1.330000 
1 1 1    6   14   66 o   4.4330   0.7547   4.1980   1.3290   4.6680   0.7152 -0.4697000 1.509000 
1 1 1    6   14   67 f   4.3190   0.5677   4.0000   0.8935   4.6390   0.7007 -0.6390000 1.135000 
1 1 1    6   14   68 o   5.7430   0.4144   5.1040   0.6390   6.3830   0.5279 -1.279000 0.8288000 
1 1 1    6   14   69 o   2.2810   0.6071   1.7350   0.7897   2.8280   0.9224 -1.094000 1.214000 
1 1 1    6   14   70 o   13.680   0.2617   13.540   0.3158   13.820   0.4173 -0.2886000 0.5233000 
1 1 1    6   14   71 o   9.6470   0.5118   9.7870   0.3747   9.5080   0.9526 0.2795000 1.024000 
1 1 1    6   14   72 o   6.2830   0.7816   7.2790   0.4407   5.2870   1.5000 1.992000 1.563000 
1 1 1    6   14   73 o   3.7500   0.6199   4.6440   0.6793   2.8570   1.0370 1.787000 1.240000 
1 1 1    6   14   74 o   5.1930   0.4284   5.3440   0.5829   5.0430   0.6279 0.3006000 0.8568000 
1 1 1    6   14   75 o   3.0110   0.6224   3.4440   0.8589   2.5790   0.9010 0.8642000 1.245000 
1 1 1    6   14   76 o   1.9020   0.5786   2.0900   0.8505   1.7140   0.7849 0.3757000 1.157000 
1 1 1    6   14   77 o   4.5210   0.5014   4.0300   0.7964   5.0130   0.6094 -0.9834000 1.003000 
1 1 1    6   14   78 o   5.2820   0.4159   5.7010   0.5334   4.8630   0.6382 0.8381000 0.8317000 
1 1 1    6   14   79 o   7.6610   0.3237   7.4840   0.4358   7.8380   0.4788 -0.3545000 0.6475000 
1 1 1    6   14   80 o   8.1860   0.2771   8.1660   0.4036   8.2050   0.3798 -0.3823000E-01 0.5542000 
1 1 1    6   14   81 o   6.6980   0.4309   6.4570   0.7449   6.9400   0.4335 -0.4834000 0.8618000 
1 1 1    6   14   82 o   7.9460   0.3911   7.2450   0.6541   8.6460   0.4289 -1.401000 0.7822000 
1 1 1    6   14   83 o   3.5890   0.6857   2.9460   1.1000   4.2320   0.8192 -1.286000 1.371000 
1 1 1    6   14   84 o   4.6090   0.4754   4.6490   0.6466   4.5700   0.6970 0.7989000E-01 0.9507000 
1 1 1    6   14   85 o   3.9200   0.6339   4.1810   1.0190   3.6590   0.7546 0.5221000 1.268000 
1 1 1    6   14   86 o   5.8860   0.3410   5.6800   0.5101   6.0920   0.4527 -0.4120000 0.6820000 
1 1 1    6   14   87 o   1.9310   0.5233   1.2300   0.6067   2.6320   0.8528 -1.403000 1.047000 
1 1 1    6   14   88 o   3.1720   0.5818   3.7930   0.7928   2.5510   0.8516 1.242000 1.164000 
1 1 1    6   14   89 o   5.8920   0.3567   5.7850   0.5468   5.9990   0.4582 -0.2143000 0.7134000 
1 1 1    6   14   90 o   2.8610   0.6131   3.4550   0.8919   2.2680   0.8415 1.188000 1.226000 
1 1 1    6   14   91 o   7.4440   0.2770   7.3400   0.3884   7.5480   0.3950 -0.2083000 0.5540000 
1 1 1    6   14   92 o   3.3330   0.5589   3.7330   0.7310   2.9330   0.8457 0.7999000 1.118000 
1 1 1    6   14   93 o   4.0820   0.5046   4.3150   0.7003   3.8490   0.7268 0.4665000 1.009000 
1 1 1    6   14   94 f   3.8010   0.5229   3.8830   0.7372   3.7190   0.7417 0.1640000 1.046000 
1 1 1    6   14   95 o   3.2370   0.5541   3.5690   0.7193   2.9040   0.8430 0.6653000 1.108000 
1 1 1    6   14   96 o   3.0030   0.5379   3.7360   0.6884   2.2700   0.8268 1.466000 1.076000 
1 1 1    6   14   97 o   1.4020   0.4799   1.1040   0.5467   1.7010   0.7888 -0.5972000 0.9597000 
1 1 1    6   14   98 o   1.9510   0.5880   1.9190   0.7942   1.9830   0.8675 -0.6407000E-01 1.176000 
1 1 1    6   14   99 o   1.9300   0.5649   1.8890   0.7762   1.9710   0.8210 -0.8257000E-01 1.130000 
1 1 1    6   14  100 o   2.3810   0.5812   2.7640   0.8161   1.9980   0.8278 0.7661000 1.162000 
1 1 1    6   14  101 o   2.6700   0.5666   2.2810   0.7853   3.0600   0.8171 -0.7789000 1.133000 
1 1 1    6   14  102 o   4.4080   0.4758   4.1400   0.5639   4.6760   0.7666 -0.5361000 0.9516000 
1 1 1    6   16    0 o   20.930   0.3309   20.930   0.3309   20.930   0.3309 0.000000 0.000000 
1 1 1    6   16    1 o   14.900   0.2481   14.920   0.3529   14.890   0.3488 0.2393000E-01 0.4962000 
1 1 1    6   16    2 o   3.1950   0.6546   2.9310   0.9059   3.4590   0.9451 -0.5280000 1.309000 
1 1 1    6   16    3 o   6.7960   0.3656   7.4320   0.4369   6.1600   0.5863 1.272000 0.7311000 
1 1 1    6   16    4 o   13.000   0.2405   12.850   0.3186   13.140   0.3603 -0.2865000 0.4809000 
1 1 1    6   16    5 o   9.0730   0.2943   9.2430   0.3825   8.9040   0.4475 0.3394000 0.5887000 
1 1 1    6   16    6 o   11.830   0.2512   12.000   0.3271   11.650   0.3812 0.3533000 0.5023000 
1 1 1    6   16    7 o   11.000   0.2518   11.270   0.3418   10.730   0.3698 0.5409000 0.5036000 
1 1 1    6   16    8 o   17.280   0.2184   17.210   0.2948   17.360   0.3224 -0.1560000 0.4369000 
1 1 1    6   16    9 o   10.710   0.2617   10.650   0.3616   10.760   0.3785 -0.1065000 0.5235000 
1 1 1    6   16   10 o   21.540   0.2203   21.760   0.2906   21.310   0.3312 0.4488000 0.4406000 
1 1 1    6   16   11 o   8.2340   0.3109   8.1330   0.4101   8.3340   0.4675 -0.2006000 0.6219000 
1 1 1    6   16   12 o   8.3810   0.2985   8.0000   0.4170   8.7610   0.4272 -0.7610000 0.5970000 
1 1 1    6   16   13 o   23.260   0.2825   23.320   0.3538   23.190   0.4405 0.1358000 0.5650000 
1 1 1    6   16   14 f   8.8530   0.3618   9.3920   0.4694   8.3150   0.5507 1.077000 0.7236000 
1 1 1    6   16   15 o   34.270   0.3055   35.050   0.3279   33.490   0.5155 1.553000 0.6109000 
1 1 1    6   16   16 o   5.3430   0.6052   5.3430   0.6052  ?   ?       ?      ? 
1 1 1    6   16   17 o   21.450   0.2873   21.450   0.2873  ?   ?       ?      ? 
1 1 1    6   16   18 o   33.110   0.3036   33.140   0.3191   33.090   0.5167 0.4904000E-01 0.6073000 
1 1 1    6   16   19 o   13.880   0.2756   13.870   0.3112   13.890   0.4549 -0.1981000E-01 0.5512000 
1 1 1    6   16   20 o   16.820   0.2693   16.770   0.2986   16.880   0.4483 -0.1105000 0.5386000 
1 1 1    6   16   21 o   5.0960   0.5079   4.8690   0.6452   5.3230   0.7845 -0.4541000 1.016000 
1 1 1    6   16   22 o   6.9700   0.4361   7.0110   0.5905   6.9290   0.6420 0.8200000E-01 0.8722000 
1 1 1    6   16   23 o   12.550   0.2960   13.250   0.3830   11.850   0.4513 1.398000 0.5919000 
1 1 1    6   16   24 o   4.9720   0.5402   5.4780   0.7064   4.4650   0.8176 1.013000 1.080000 
1 1 1    6   16   25 o   9.2450   0.3280   9.4110   0.4799   9.0790   0.4472 0.3316000 0.6560000 
1 1 1    6   16   26 o   7.1840   0.3580   6.7100   0.4959   7.6580   0.5164 -0.9483000 0.7160000 
1 1 1    6   16   27 o   10.770   0.2750   10.630   0.3697   10.900   0.4071 -0.2708000 0.5499000 
1 1 1    6   16   28 o   23.650   0.2311   23.520   0.2957   23.770   0.3551 -0.2538000 0.4621000 
1 1 1    6   16   29 o   9.2310   0.4601   8.5720   0.4278   9.8900   0.8146 -1.318000 0.9201000 
1 1 1    6   16   30 o   8.2820   0.5881   8.7780   0.4222   7.7850   1.0980 0.9925000 1.176000 
1 1 1    6   16   31 o   8.3980   0.6220   8.1020   0.8268   8.6940   0.9294 -0.5918000 1.244000 
1 1 1    6   16   32 o   5.2360   0.9179   5.6660   1.0470   4.8060   1.5080 0.8597000 1.836000 
1 1 1    6   16   33 o   17.490   0.3118   17.780   0.5152   17.200   0.3513 0.5801000 0.6235000 
1 1 1    6   16   34 o   14.540   0.3324   14.490   0.5499   14.590   0.3735 -0.9620000E-01 0.6648000 
1 1 1    6   16   35 o   26.510   0.3197   26.310   0.5218   26.700   0.3697 -0.3939000 0.6394000 
1 1 1    6   16   36 o   15.650   0.3335   15.460   0.5561   15.840   0.3683 -0.3748000 0.6670000 
1 1 1    6   16   37 o   10.590   0.3628   10.120   0.5372   11.060   0.4878 -0.9331000 0.7256000 
1 1 1    6   16   38 o   16.070   0.2937   16.220   0.3970   15.930   0.4329 0.2845000 0.5874000 
1 1 1    6   16   39 o   26.190   0.2667   25.800   0.3872   26.580   0.3669 -0.7788000 0.5335000 
1 1 1    6   16   40 o   6.4490   0.5966   6.1640   1.0430   6.7340   0.5797 -0.5697000 1.193000 
1 1 1    6   16   41 o   14.250   0.2804   14.430   0.4211   14.070   0.3703 0.3536000 0.5607000 
1 1 1    6   16   42 o   4.2100   0.7056   3.9350   1.1530   4.4850   0.8139 -0.5500000 1.411000 
1 1 1    6   16   43 o   2.8520   0.6908   2.1320   0.9577   3.5710   0.9958 -1.439000 1.382000 
1 1 1    6   16   44 o   15.940   0.2783   15.800   0.4151   16.080   0.3709 -0.2749000 0.5567000 
1 1 1    6   16   45 o   11.930   0.3248   11.550   0.5038   12.300   0.4099 -0.7540000 0.6495000 
1 1 1    6   16   46 o   15.710   0.2849   15.740   0.4249   15.680   0.3796 0.5846000E-01 0.5698000 
1 1 1    6   16   47 o   10.620   0.3573   10.420   0.5489   10.810   0.4577 -0.3960000 0.7146000 
1 1 1    6   16   48 o   10.210   0.3633   9.8960   0.5632   10.530   0.4592 -0.6304000 0.7267000 
1 1 1    6   16   49 o   13.200   0.3221   12.660   0.5002   13.740   0.4058 -1.078000 0.6441000 
1 1 1    6   16   50 o   7.7390   0.4518   7.5080   0.7058   7.9700   0.5642 -0.4624000 0.9036000 
1 1 1    6   16   51 o   3.6420   0.7828   3.6820   1.1840   3.6020   1.0240 0.7990000E-01 1.566000 
1 1 1    6   16   52 o   3.4160   0.7813   3.6720   1.1580   3.1610   1.0500 0.5104000 1.563000 
1 1 1    6   16   53 o   4.7280   0.6998   3.6980   1.1950   5.7580   0.7290 -2.059000 1.400000 
1 1 1    6   16   54 o   3.3090   0.7756   3.8570   1.1620   2.7620   1.0270 1.095000 1.551000 
1 1 1    6   16   55 o   6.3010   0.5512   7.4230   0.7052   5.1790   0.8472 2.243000 1.102000 
1 1 1    6   16   56 o   5.4530   0.6362   6.2710   0.8356   4.6350   0.9596 1.636000 1.272000 
1 1 1    6   16   57 o   5.3940   0.6651   4.6360   1.1130   6.1510   0.7291 -1.514000 1.330000 
1 1 1    6   16   58 o   7.7590   0.5896   7.4950   1.0210   8.0240   0.5896 -0.5294000 1.179000 
1 1 1    6   16   59 o   20.150   0.3556   19.810   0.5972   20.500   0.3861 -0.6931000 0.7111000 
1 1 1    6   16   60 o   8.2290   0.5733   7.8890   0.9929   8.5690   0.5735 -0.6803000 1.147000 
1 1 1    6   16   61 o   9.4320   0.4039   9.1660   0.6264   9.6980   0.5102 -0.5323000 0.8079000 
1 1 1    6   16   62 o   11.500   0.3761   11.500   0.5795   11.490   0.4795 0.1312000E-01 0.7521000 
1 1 1    6   16   63 o   11.100   0.5373   11.220   0.5380   10.980   0.9301 0.2342000 1.075000 
1 1 1    6   16   64 o   8.5880   0.6625   8.3980   0.6491   8.7790   1.1550 -0.3813000 1.325000 
1 1 1    6   16   65 o   3.3080   0.9096   3.1780   1.1540   3.4380   1.4070 -0.2602000 1.819000 
1 1 1    6   16   66 o   8.3340   0.4999   8.5050   0.7965   8.1640   0.6043 0.3414000 0.9997000 
1 1 1    6   16   67 o   7.9360   0.4097   7.0920   0.7036   8.7810   0.4198 -1.689000 0.8193000 
1 1 1    6   16   68 o   3.1500   0.6715   2.3580   1.0470   3.9420   0.8418 -1.583000 1.343000 
1 1 1    6   16   69 o   5.0320   0.6313   5.3390   1.0390   4.7260   0.7176 0.6130000 1.263000 
1 1 1    6   16   70 o   4.7680   0.6742   4.4150   1.1850   5.1210   0.6439 -0.7063000 1.348000 
1 1 1    6   16   71 o   3.2390   0.7570   3.2090   1.1890   3.2690   0.9368 -0.6009000E-01 1.514000 
1 1 1    6   16   72 o   2.4920   0.7148   2.3520   1.0460   2.6320   0.9745 -0.2804000 1.430000 
1 1 1    6   16   73 o   2.9380   0.7584   2.8760   1.1370   2.9990   1.0040 -0.1235000 1.517000 
1 1 1    6   16   74 o   3.1730   0.7536   3.1420   1.1360   3.2030   0.9906 -0.6050000E-01 1.507000 
1 1 1    6   16   75 o   4.2860   0.6346   4.9350   0.9480   3.6380   0.8440 1.297000 1.269000 
1 1 1    6   16   76 f   7.3160   0.3547   7.1820   0.4808   7.4500   0.5215 -0.2681000 0.7094000 
1 1 1    6   16   77 o   2.3770   0.6206   2.1300   0.8588   2.6240   0.8960 -0.4935000 1.241000 
1 1 1    6   16   78 o   2.2330   0.6294   2.2530   0.9156   2.2140   0.8639 0.3919000E-01 1.259000 
1 1 1    6   16   79 o   6.6590   0.6162   6.1940   1.1500   7.1240   0.4432 -0.9300000 1.232000 
1 1 1    6   16   80 f   4.8910   0.4669   5.4430   0.6885   4.3390   0.6308 1.104000 0.9338000 
1 1 1    6   16   81 o   1.7810   0.5541   1.5410   0.7327   2.0210   0.8314 -0.4808000 1.108000 
1 1 1    6   16   82 o   3.5430   0.5633   2.9850   0.8918   4.1000   0.6885 -1.115000 1.127000 
1 1 1    6   16   83 o   3.6480   0.5313   4.1870   0.6606   3.1080   0.8322 1.079000 1.063000 
1 1 1    6   16   84 o   2.0030   0.5960   2.0610   0.8629   1.9450   0.8223 0.1151000 1.192000 
1 1 1    6   16   85 o   5.9050   0.3754   5.5170   0.5183   6.2940   0.5431 -0.7769000 0.7507000 
1 1 1    6   16   86 o   4.3110   0.4638   3.5040   0.7451   5.1180   0.5524 -1.615000 0.9276000 
1 1 1    6   16   87 o   3.8300   0.5481   4.0990   0.7805   3.5600   0.7696 0.5390000 1.096000 
1 1 1    6   16   88 o   1.7200   0.5485   1.8740   0.8204   1.5660   0.7283 0.3086000 1.097000 
1 1 1    6   16   89 o   4.5530   0.4480   4.3750   0.6355   4.7310   0.6316 -0.3562000 0.8960000 
1 1 1    6   16   90 o   6.4910   0.3499   5.8050   0.4734   7.1760   0.5154 -1.371000 0.6998000 
1 1 1    6   16   91 o   2.1140   0.5908   1.9310   0.7851   2.2970   0.8829 -0.3663000 1.182000 
1 1 1    6   16   92 o   1.7410   0.5512   1.3340   0.6375   2.1470   0.8994 -0.8122000 1.102000 
1 1 1    6   16   93 o   3.2710   0.6020   3.0090   0.7700   3.5320   0.9256 -0.5233000 1.204000 
1 1 1    6   16   94 o   1.6880   0.5278   1.5690   0.7059   1.8070   0.7848 -0.2381000 1.056000 
1 1 1    6   16   95 o   4.1170   0.4804   3.6850   0.7161   4.5490   0.6407 -0.8632000 0.9609000 
1 1 1    6   16   96 o   2.0540   0.5760   1.8770   0.7719   2.2300   0.8553 -0.3522000 1.152000 
1 1 1    6   16   97 f   2.5610   0.6249   2.6440   0.7933   2.4770   0.9658 0.1677000 1.250000 
1 1 1    6   16   98 o   2.4550   1.1180  ?   ?    2.4550   1.1180      ?      ? 
1 1 1    6   18    0 o   3.3530   0.9562   3.3530   0.9562   3.3530   0.9562 0.000000 0.000000 
1 1 1    6   18    1 o   9.4180   0.3375   9.4500   0.4274   9.3860   0.5226 0.6424000E-01 0.6751000 
1 1 1    6   18    2 o   7.1430   0.4058   6.3520   0.6020   7.9330   0.5442 -1.581000 0.8115000 
1 1 1    6   18    3 o   22.010   0.2359   22.260   0.3092   21.760   0.3563 0.5008000 0.4718000 
1 1 1    6   18    4 o   3.5770   0.6774   4.0270   0.8581   3.1280   1.0480 0.8984000 1.355000 
1 1 1    6   18    5 o   15.050   0.2529   14.810   0.3343   15.290   0.3795 -0.4795000 0.5057000 
1 1 1    6   18    6 o   18.270   0.2643   18.240   0.3855   18.310   0.3617 -0.7009000E-01 0.5286000 
1 1 1    6   18    7 o   11.760   0.3205   11.830   0.4612   11.680   0.4451 0.1446000 0.6410000 
1 1 1    6   18    8 o   34.890   0.2889   35.130   0.4163   34.660   0.4007 0.4770000 0.5778000 
1 1 1    6   18    9 o   8.9640   0.3801   8.2300   0.5740   9.6970   0.4985 -1.467000 0.7602000 
1 1 1    6   18   10 o   38.870   0.3031   38.860   0.4338   38.870   0.4235 -0.1293000E-01 0.6063000 
1 1 1    6   18   11 o   5.7200   0.5205   5.6610   0.7111   5.7790   0.7603 -0.1180000 1.041000 
1 1 1    6   18   12 o   10.730   0.3442   10.790   0.3982   10.670   0.5617 0.1239000 0.6885000 
1 1 1    6   18   13 o   14.390   0.3136   14.420   0.3399   14.350   0.5270 0.7200000E-01 0.6271000 
1 1 1    6   18   14 o   7.0320   0.4641   6.5410   0.6049   7.5240   0.7039 -0.9836000 0.9281000 
1 1 1    6   18   15 o   11.040   0.3477   11.140   0.4001   10.950   0.5687 0.1867000 0.6953000 
1 1 1    6   18   16 o   10.350   0.4207   10.350   0.4207  ?   ?       ?      ? 
1 1 1    6   18   17 o   22.330   0.3818   22.330   0.3818  ?   ?       ?      ? 
1 1 1    6   18   18 o   4.5270   1.0520   4.5270   1.0520  ?   ?       ?      ? 
1 1 1    6   18   19 o   29.160   0.3258   29.160   0.3258  ?   ?       ?      ? 
1 1 1    6   18   20 o   9.0810   0.5769   9.5460   0.4472   8.6160   1.0640 0.9295000 1.154000 
1 1 1    6   18   21 o   19.450   0.2557   19.560   0.3262   19.340   0.3939 0.2213000 0.5114000 
1 1 1    6   18   22 o   19.810   0.2612   20.150   0.3310   19.480   0.4041 0.6753000 0.5224000 
1 1 1    6   18   23 o   18.540   0.2604   18.440   0.3340   18.650   0.3997 -0.2173000 0.5209000 
1 1 1    6   18   24 o   4.5600   0.6500   4.0560   0.9378   5.0650   0.9004 -1.009000 1.300000 
1 1 1    6   18   25 o   13.260   0.2931   13.050   0.3786   13.470   0.4474 -0.4135000 0.5861000 
1 1 1    6   18   26 o   11.840   0.3065   12.070   0.3843   11.620   0.4776 0.4446000 0.6130000 
1 1 1    6   18   27 o   4.6340   0.6536   4.5930   0.8905   4.6750   0.9570 -0.8125000E-01 1.307000 
1 1 1    6   18   28 o   8.3810   0.4043   9.1590   0.4802   7.6030   0.6505 1.556000 0.8086000 
1 1 1    6   18   29 o   9.7960   0.3586   9.6850   0.4648   9.9070   0.5462 -0.2216000 0.7172000 
1 1 1    6   18   30 o   9.0500   0.3762   9.4170   0.4903   8.6820   0.5708 0.7349000 0.7525000 
1 1 1    6   18   31 o   4.2060   0.7143   3.8080   1.0150   4.6040   1.0050 -0.7958000 1.429000 
1 1 1    6   18   32 o   9.4960   0.3645   9.5060   0.4842   9.4860   0.5450 0.1944000E-01 0.7290000 
1 1 1    6   18   33 o   4.4970   0.6817   3.3790   1.0580   5.6140   0.8606 -2.235000 1.363000 
1 1 1    6   18   34 o   18.810   0.2959   18.970   0.4295   18.650   0.4070 0.3161000 0.5917000 
1 1 1    6   18   35 o   13.340   0.3440   13.370   0.5187   13.300   0.4521 0.6595000E-01 0.6880000 
1 1 1    6   18   36 o   8.9480   0.4419   9.3370   0.6665   8.5590   0.5805 0.7775000 0.8839000 
1 1 1    6   18   37 o   3.6590   0.7694   2.7850   1.1640   4.5330   1.0070 -1.748000 1.539000 
1 1 1    6   18   38 o   8.3410   0.4557   9.0940   0.6447   7.5890   0.6443 1.506000 0.9114000 
1 1 1    6   18   39 o   10.370   0.4063   11.050   0.6055   9.6930   0.5419 1.362000 0.8126000 
1 1 1    6   18   40 o   11.540   0.3928   11.400   0.5533   11.690   0.5578 -0.2851000 0.7856000 
1 1 1    6   18   41 o   13.210   0.3687   13.290   0.5264   13.140   0.5164 0.1525000 0.7374000 
1 1 1    6   18   42 o   9.0590   0.4465   8.9880   0.6926   9.1300   0.5637 -0.1425000 0.8930000 
1 1 1    6   18   43 o   4.9830   0.8863   5.6850   1.4060   4.2810   1.0790 1.404000 1.773000 
1 1 1    6   18   44 o   3.8830   0.8335   4.5430   1.2160   3.2240   1.1410 1.320000 1.667000 
1 1 1    6   18   45 o   13.580   0.3408   13.720   0.5064   13.440   0.4563 0.2845000 0.6817000 
1 1 1    6   18   46 f   11.570   0.3779   11.500   0.5851   11.630   0.4785 -0.1308000 0.7559000 
1 1 1    6   18   47 o   8.1360   0.5020   7.8620   0.7977   8.4110   0.6096 -0.5485000 1.004000 
1 1 1    6   18   48 o   4.3330   0.7847   5.4580   1.0740   3.2090   1.1440 2.249000 1.569000 
1 1 1    6   18   49 o   4.3850   0.9037   4.2240   1.4580   4.5470   1.0690 -0.3225000 1.807000 
1 1 1    6   18   50 o   8.7750   0.5601   9.6520   0.9230   7.8980   0.6346 1.754000 1.120000 
1 1 1    6   18   51 f   6.7660   0.6864   8.4450   1.0120   5.0880   0.9277 3.357000 1.373000 
1 1 1    6   18   52 o   3.2770   0.8004   2.5470   1.1320   4.0080   1.1320 -1.461000 1.601000 
1 1 1    6   18   53 o   8.1390   0.5124   7.7420   0.8094   8.5350   0.6286 -0.7930000 1.025000 
1 1 1    6   18   54 o   5.8070   0.6752   6.9060   0.8641   4.7080   1.0380 2.197000 1.350000 
1 1 1    6   18   55 o   4.4860   0.9711   3.4370   1.2780   5.5350   1.4620 -2.098000 1.942000 
1 1 1    6   18   56 o   9.9580   0.5846   10.140   0.6775   9.7740   0.9529 0.3694000 1.169000 
1 1 1    6   18   57 o   5.4160   0.8273   7.1720   0.8951   3.6610   1.3910 3.512000 1.655000 
1 1 1    6   18   58 o   2.8220   0.7985   3.5410   1.2770   2.1020   0.9586 1.439000 1.597000 
1 1 1    6   18   59 o   5.2320   0.7388   5.1370   1.2070   5.3270   0.8527 -0.1900000 1.478000 
1 1 1    6   18   60 o   8.5740   0.5322   7.9010   0.8362   9.2480   0.6585 -1.347000 1.064000 
1 1 1    6   18   61 o   3.0280   0.8170   2.5400   1.1080   3.5160   1.2010 -0.9767000 1.634000 
1 1 1    6   18   62 o   6.9860   0.5754   5.8840   0.8961   8.0890   0.7222 -2.205000 1.151000 
1 1 1    6   18   63 o   6.8420   0.5292   6.4520   0.8120   7.2320   0.6787 -0.7802000 1.058000 
1 1 1    6   18   64 o   2.8490   0.7789   2.9330   1.1440   2.7640   1.0570 0.1686000 1.558000 
1 1 1    6   18   65 o   2.6120   0.7437   3.2040   1.1670   2.0210   0.9224 1.182000 1.487000 
1 1 1    6   18   66 o   2.6120   0.7430   2.3770   1.0450   2.8470   1.0560 -0.4703000 1.486000 
1 1 1    6   18   67 o   7.3940   0.6307   7.1660   1.1320   7.6230   0.5574 -0.4569000 1.261000 
1 1 1    6   18   68 o   3.1740   0.8599   3.4120   1.3680   2.9350   1.0430 0.4770000 1.720000 
1 1 1    6   18   69 o   3.4930   0.8300   3.6900   1.3160   3.2960   1.0120 0.3932000 1.660000 
1 1 1    6   18   70 o   3.2390   0.8221   3.3310   1.3000   3.1460   1.0070 0.1852000 1.644000 
1 1 1    6   18   71 o   2.3410   0.6988   2.4650   1.0250   2.2170   0.9498 0.2486000 1.398000 
1 1 1    6   18   72 o   3.2910   0.7179   4.4180   1.0270   2.1640   1.0040 2.254000 1.436000 
1 1 1    6   18   73 o   2.4170   0.6841   2.8040   1.0830   2.0300   0.8369 0.7742000 1.368000 
1 1 1    6   18   74 o   3.7760   0.6855   3.8940   1.0830   3.6590   0.8411 0.2346000 1.371000 
1 1 1    6   18   75 o   3.0090   0.6994   3.6290   1.0690   2.3890   0.9023 1.241000 1.399000 
1 1 1    6   18   76 o   5.6200   0.4572   5.4070   0.7594   5.8320   0.5094 -0.4244000 0.9144000 
1 1 1    6   18   77 o   2.6500   0.6655   3.0500   0.9994   2.2510   0.8791 0.7988000 1.331000 
1 1 1    6   18   78 o   3.0150   0.6650   3.2120   0.9906   2.8170   0.8875 0.3945000 1.330000 
1 1 1    6   18   79 o   3.5150   0.6294   3.9720   0.8722   3.0580   0.9077 0.9135000 1.259000 
1 1 1    6   18   80 o   4.9590   0.4333   4.7490   0.6363   5.1690   0.5882 -0.4201000 0.8666000 
1 1 1    6   18   81 o   2.2480   0.6233   2.2030   0.8851   2.2930   0.8778 -0.8975000E-01 1.247000 
1 1 1    6   18   82 o   3.5140   0.5813   3.9220   0.7828   3.1060   0.8597 0.8162000 1.163000 
1 1 1    6   18   83 o   2.5280   0.6164   2.5400   0.8714   2.5160   0.8722 0.2430000E-01 1.233000 
1 1 1    6   18   84 o   3.3260   0.5664   2.9980   0.8140   3.6530   0.7879 -0.6547000 1.133000 
1 1 1    6   18   85 o   2.0350   0.6002   1.8500   0.7739   2.2190   0.9175 -0.3685000 1.200000 
1 1 1    6   18   86 o   2.2540   0.5930   1.6300   0.7268   2.8790   0.9372 -1.249000 1.186000 
1 1 1    6   18   87 o   2.9690   0.6336   2.8340   0.8362   3.1040   0.9522 -0.2697000 1.267000 
1 1 1    6   18   88 o   2.1680   0.5747   2.3940   0.8135   1.9410   0.8120 0.4533000 1.149000 
1 1 1    6   18   89 o   2.8080   0.5928   2.9740   0.8119   2.6420   0.8641 0.3322000 1.186000 
1 1 1    6   18   90 o   2.0010   0.5595   2.3330   0.8305   1.6700   0.7499 0.6637000 1.119000 
1 1 1    6   18   91 o   2.7050   0.6214   3.0720   0.8164   2.3370   0.9369 0.7346000 1.243000 
1 1 1    6   18   92 o   3.1860   0.5903   3.5980   0.6871   2.7730   0.9601 0.8243000 1.181000 
1 1 1    6   20    0 o   2.6970   1.1720   2.6970   1.1720   2.6970   1.1720 0.000000 0.000000 
1 1 1    6   20    1 o   7.2140   0.5635   6.7300   0.9428   7.6990   0.6174 -0.9689000 1.127000 
1 1 1    6   20    2 o   3.7790   0.8261   3.6410   1.2530   3.9160   1.0770 -0.2747000 1.652000 
1 1 1    6   20    3 o   11.920   0.3694   12.200   0.5905   11.630   0.4440 0.5659000 0.7388000 
1 1 1    6   20    4 o   9.6580   0.4476   9.5470   0.6898   9.7700   0.5705 -0.2228000 0.8951000 
1 1 1    6   20    5 o   6.4620   0.6711   6.3220   1.0390   6.6030   0.8495 -0.2807000 1.342000 
1 1 1    6   20    6 o   6.1890   0.6783   5.4950   1.1240   6.8830   0.7598 -1.388000 1.357000 
1 1 1    6   20    7 o   9.7480   0.3837   9.1880   0.5445   10.310   0.5408 -1.119000 0.7675000 
1 1 1    6   20    8 o   13.760   0.3163   13.580   0.4224   13.940   0.4710 -0.3605000 0.6326000 
1 1 1    6   20    9 o   4.7790   0.7216   5.4560   0.8607   4.1010   1.1590 1.355000 1.443000 
1 1 1    6   20   10 o   5.2330   0.6467   5.2760   0.8362   5.1890   0.9867 0.8633000E-01 1.293000 
1 1 1    6   20   11 o   5.2210   0.7843   4.8040   0.9596   5.6370   1.2410 -0.8331000 1.569000 
1 1 1    6   20   12 o   8.7690   0.5080   9.2620   0.5035   8.2760   0.8824 0.9863000 1.016000 
1 1 1    6   20   13 o   3.2530   0.8182   2.4610   1.0380   4.0450   1.2650 -1.584000 1.636000 
1 1 1    6   20   14 o   6.8750   0.6115   7.8300   0.6035   5.9190   1.0640 1.911000 1.223000 
1 1 1    6   20   15 o   6.9600   0.6177   6.1710   0.7630   7.7500   0.9717 -1.579000 1.235000 
1 1 1    6   20   16 o   17.920   0.3436   17.790   0.3838   18.040   0.5701 -0.2432000 0.6872000 
1 1 1    6   20   17 o   3.7080   0.8284   4.1380   1.0620   3.2780   1.2720 0.8596000 1.657000 
1 1 1    6   20   18 o   3.9630   0.8215   2.6420   1.0840   5.2850   1.2340 -2.643000 1.643000 
1 1 1    6   20   19 o   13.900   0.3654   13.380   0.4240   14.420   0.5952 -1.036000 0.7308000 
1 1 1    6   20   20 o   8.6480   0.5240   8.7950   0.6000   8.5010   0.8593 0.2933000 1.048000 
1 1 1    6   20   21 o   9.2420   0.5041   9.2110   0.6347   9.2730   0.7832 -0.6232000E-01 1.008000 
1 1 1    6   20   22 o   8.4780   0.4795   8.4580   0.6072   8.4990   0.7422 -0.4153000E-01 0.9590000 
1 1 1    6   20   23 o   6.1040   0.9009   5.8030   0.8150   6.4050   1.6070 -0.6025000 1.802000 
1 1 1    6   20   24 o   7.6570   0.7898   7.3270   0.6702   7.9870   1.4300 -0.6598000 1.580000 
1 1 1    6   20   25 o   14.530   0.3203   14.540   0.4154   14.520   0.4876 0.1545000E-01 0.6405000 
1 1 1    6   20   26 o   7.4370   0.5040   7.5520   0.6354   7.3220   0.7825 0.2298000 1.008000 
1 1 1    6   20   27 o   14.170   0.3222   14.240   0.4185   14.110   0.4899 0.1279000 0.6443000 
1 1 1    6   20   28 o   6.2820   0.5882   6.0960   0.7989   6.4690   0.8635 -0.3730000 1.176000 
1 1 1    6   20   29 o   7.4200   0.5089   7.6990   0.6414   7.1400   0.7902 0.5584000 1.018000 
1 1 1    6   20   30 o   12.520   0.3492   12.170   0.4845   12.870   0.5031 -0.7058000 0.6984000 
1 1 1    6   20   31 o   6.5330   0.5702   6.5030   0.7959   6.5630   0.8167 -0.6021000E-01 1.140000 
1 1 1    6   20   32 o   3.1850   0.8214   3.5410   1.1850   2.8290   1.1380 0.7116000 1.643000 
1 1 1    6   20   33 o   10.340   0.4120   10.510   0.5282   10.160   0.6324 0.3453000 0.8239000 
1 1 1    6   20   34 o   2.4220   0.7507   2.2750   1.0140   2.5680   1.1070 -0.2934000 1.501000 
1 1 1    6   20   35 o   12.820   0.3558   13.170   0.4747   12.470   0.5302 0.6995000 0.7116000 
1 1 1    6   20   36 o   12.700   0.3510   12.420   0.4620   12.980   0.5286 -0.5626000 0.7020000 
1 1 1    6   20   37 o   11.860   0.4144   12.080   0.5976   11.640   0.5743 0.4365000 0.8288000 
1 1 1    6   20   38 o   15.890   0.3645   15.720   0.5543   16.060   0.4736 -0.3384000 0.7291000 
1 1 1    6   20   39 o   4.7940   0.9517   4.4020   1.5590   5.1860   1.0920 -0.7844000 1.903000 
1 1 1    6   20   40 o   13.050   0.4777   13.240   0.8076   12.860   0.5103 0.3804000 0.9553000 
1 1 1    6   20   41 o   4.3580   0.9472   4.0110   1.5270   4.7050   1.1220 -0.6942000 1.894000 
1 1 1    6   20   42 o   6.5390   0.7461   5.8700   1.1650   7.2070   0.9328 -1.337000 1.492000 
1 1 1    6   20   43 o   6.7240   0.6956   7.8180   0.7930   5.6300   1.1430 2.188000 1.391000 
1 1 1    6   20   44 o   9.6080   0.4748   9.4890   0.6638   9.7280   0.6791 -0.2395000 0.9496000 
1 1 1    6   20   45 o   3.8220   0.9169   3.0410   1.2140   4.6030   1.3750 -1.562000 1.834000 
1 1 1    6   20   46 o   7.4350   1.3320   7.4350   1.3320  ?   ?       ?      ? 
1 1 1    6   20   47 o   3.7580   1.2670   3.7580   1.2670  ?   ?       ?      ? 
1 1 1    6   20   48 o   4.7310   0.9550   5.4150   1.0900   4.0470   1.5680 1.368000 1.910000 
1 1 1    6   20   49 o   7.7770   0.5158   7.8270   0.7882   7.7270   0.6655 0.1008000 1.032000 
1 1 1    6   20   50 o   6.6720   0.5782   6.6640   0.8948   6.6800   0.7324 -0.1621000E-01 1.156000 
1 1 1    6   20   51 o   2.9950   0.8150   2.7800   1.1510   3.2100   1.1540 -0.4305000 1.630000 
1 1 1    6   20   52 o   3.3260   0.8897   4.4560   1.4910   2.1970   0.9710 2.259000 1.779000 
1 1 1    6   20   53 o   2.9380   0.8205   2.9840   1.2510   2.8920   1.0610 0.9180000E-01 1.641000 
1 1 1    6   20   54 o   3.0280   0.8070   2.6510   1.1730   3.4060   1.1090 -0.7552000 1.614000 
1 1 1    6   20   55 o   3.7020   0.8577   3.9380   1.3300   3.4660   1.0830 0.4719000 1.715000 
1 1 1    6   20   56 o   4.5470   0.8056   5.1570   1.2170   3.9360   1.0560 1.220000 1.611000 
1 1 1    6   20   57 o   3.0560   0.7399   3.8010   1.1040   2.3110   0.9850 1.489000 1.480000 
1 1 1    6   20   58 o   3.0520   0.7448   3.2960   1.0470   2.8090   1.0600 0.4873000 1.490000 
1 1 1    6   20   59 o   3.4940   0.7264   3.5710   1.0040   3.4170   1.0500 0.1542000 1.453000 
1 1 1    6   20   60 o   4.3480   0.6674   3.9570   0.9889   4.7400   0.8966 -0.7830000 1.335000 
1 1 1    6   20   61 o   2.2860   0.6758   2.5860   1.0090   1.9860   0.8989 0.6003000 1.352000 
1 1 1    6   20   62 o   3.1210   0.7326   2.7250   1.0210   3.5170   1.0510 -0.7918000 1.465000 
1 1 1    6   20   63 o   2.8640   0.7246   3.0270   1.0350   2.7000   1.0140 0.3269000 1.449000 
1 1 1    6   20   64 o   2.7000   0.7037   2.2690   0.9550   3.1310   1.0340 -0.8623000 1.407000 
1 1 1    6   20   65 o   5.7590   0.4935   5.7940   0.6791   5.7250   0.7162 0.6958000E-01 0.9870000 
1 1 1    6   20   66 o   3.0510   0.6836   2.4010   0.9716   3.7010   0.9619 -1.300000 1.367000 
1 1 1    6   20   67 o   2.9220   0.7280   3.0150   1.0210   2.8300   1.0380 0.1856000 1.456000 
1 1 1    6   20   68 o   2.8370   0.6631   1.9990   0.8937   3.6740   0.9799 -1.674000 1.326000 
1 1 1    6   20   69 o   3.3960   0.6622   4.3060   0.8959   2.4860   0.9754 1.820000 1.324000 
1 1 1    6   20   70 o   2.8140   0.7097   2.4850   0.9658   3.1430   1.0400 -0.6570000 1.419000 
1 1 1    6   20   71 o   2.8080   0.6977   3.0080   0.9880   2.6080   0.9855 0.4007000 1.395000 
1 1 1    6   20   72 o   2.8170   0.6535   1.9720   0.8692   3.6620   0.9761 -1.690000 1.307000 
1 1 1    6   20   73 o   3.4490   0.6891   2.6100   1.0620   4.2880   0.8786 -1.678000 1.378000 
1 1 1    6   20   74 o   2.8710   0.7734   3.4130   1.1150   2.3280   1.0720 1.085000 1.547000 
1 1 1    6   20   75 f   2.7290   0.7496   2.9500   1.1190   2.5090   0.9976 0.4408000 1.499000 
1 1 1    6   20   76 o   3.9170   0.6314   3.8620   0.8605   3.9730   0.9242 -0.1114000 1.263000 
1 1 1    6   20   77 o   1.6000   0.5358   1.4750   0.7101   1.7260   0.8026 -0.2507000 1.072000 
1 1 1    6   20   78 o   2.9650   0.7223   3.3430   0.9393   2.5860   1.0980 0.7569000 1.445000 
1 1 1    6   20   79 o   2.0980   0.6284   2.1060   0.8905   2.0910   0.8869 0.1457000E-01 1.257000 
1 1 1    6   20   80 o   2.1690   0.6320   2.4640   0.9456   1.8740   0.8387 0.5902000 1.264000 
1 1 1    6   20   81 o   2.5420   0.6488   2.8290   0.9625   2.2550   0.8702 0.5743000 1.298000 
1 1 1    6   20   82 o   2.0480   0.5608   1.4240   0.6943   2.6730   0.8808 -1.249000 1.122000 
1 1 1    6   20   83 f   1.7330   0.5500   1.5410   0.7358   1.9250   0.8177 -0.3833000 1.100000 
1 1 1    6   20   84 o   3.1340   0.6394   2.2320   0.9125   4.0360   0.8960 -1.804000 1.279000 
1 1 1    6   20   85 o   3.5500   0.5633   2.6320   0.8243   4.4690   0.7681 -1.837000 1.127000 
1 1 1    6   20   86 o   1.9040   0.5773   1.8470   0.7680   1.9620   0.8623 -0.1154000 1.155000 
1 1 1    6   22    0 o   3.8810   1.1430   3.8810   1.1430   3.8810   1.1430 0.000000 0.000000 
1 1 1    6   22    1 o   2.7500   0.7800   3.3400   1.2080   2.1600   0.9870 1.180000 1.560000 
1 1 1    6   22    2 o   3.4860   0.8447   3.4140   1.2260   3.5570   1.1630 -0.1430000 1.689000 
1 1 1    6   22    3 o   5.0630   0.7385   4.9230   1.0370   5.2020   1.0510 -0.2797000 1.477000 
1 1 1    6   22    4 o   8.9330   0.4426   8.7580   0.6271   9.1080   0.6247 -0.3504000 0.8851000 
1 1 1    6   22    5 f   3.1760   0.7683   2.2890   1.0330   4.0640   1.1380 -1.775000 1.537000 
1 1 1    6   22    6 o   3.5410   0.7744   2.7060   1.1190   4.3750   1.0710 -1.669000 1.549000 
1 1 1    6   22    7 o   9.5470   0.4251   9.1970   0.5851   9.8970   0.6169 -0.7005000 0.8502000 
1 1 1    6   22    8 o   4.4410   0.7901   3.4610   1.1760   5.4220   1.0550 -1.961000 1.580000 
1 1 1    6   22    9 o   4.7980   0.8837   5.5310   0.9811   4.0650   1.4700 1.466000 1.767000 
1 1 1    6   22   10 o   4.2060   0.9085   4.4230   1.1000   3.9880   1.4460 0.4349000 1.817000 
1 1 1    6   22   11 o   5.9920   0.7140   5.4690   0.9119   6.5150   1.0990 -1.046000 1.428000 
1 1 1    6   22   12 o   2.9990   0.8476   3.0140   1.1350   2.9840   1.2590 0.3015000E-01 1.695000 
1 1 1    6   22   13 o   5.0070   0.8088   4.2420   1.0770   5.7730   1.2070 -1.531000 1.618000 
1 1 1    6   22   14 o   2.5950   0.8026   2.4090   1.0560   2.7810   1.2090 -0.3721000 1.605000 
1 1 1    6   22   15 o   7.2580   0.6050   6.5900   0.7800   7.9260   0.9251 -1.336000 1.210000 
1 1 1    6   22   16 o   3.2080   0.8549   2.2240   0.9953   4.1910   1.3900 -1.967000 1.710000 
1 1 1    6   22   17 o   6.1160   0.7288   4.7920   1.0760   7.4410   0.9837 -2.649000 1.458000 
1 1 1    6   22   18 o   3.4690   0.8970   2.7800   1.1310   4.1580   1.3930 -1.377000 1.794000 
1 1 1    6   22   19 o   4.6960   0.8106   5.6320   0.8586   3.7600   1.3750 1.872000 1.621000 
1 1 1    6   22   20 o   7.4310   0.6001   6.5710   0.7677   8.2900   0.9227 -1.719000 1.200000 
1 1 1    6   22   21 o   8.8290   0.5264   8.2760   0.6577   9.3820   0.8221 -1.105000 1.053000 
1 1 1    6   22   22 o   10.010   0.4783   9.6830   0.5665   10.330   0.7709 -0.6513000 0.9567000 
1 1 1    6   22   23 o   7.7150   0.5178   7.9750   0.6270   7.4560   0.8243 0.5189000 1.036000 
1 1 1    6   22   24 o   5.1550   0.7517   4.5990   1.0680   5.7120   1.0580 -1.113000 1.503000 
1 1 1    6   22   25 o   3.3990   0.8690   3.5150   1.2160   3.2840   1.2410 0.2317000 1.738000 
1 1 1    6   22   26 o   8.5560   0.4907   8.7970   0.6526   8.3150   0.7329 0.4823000 0.9813000 
1 1 1    6   22   27 f   2.9790   0.8860   3.0040   1.1480   2.9530   1.3490 0.5103000E-01 1.772000 
1 1 1    6   22   28 o   10.720   0.5746   11.930   0.4804   9.5090   1.0440 2.422000 1.149000 
1 1 1    6   22   29 o   3.8200   0.8634   3.4510   1.1430   4.1900   1.2940 -0.7392000 1.727000 
1 1 1    6   22   30 o   4.8080   0.7878   4.6260   1.0610   4.9910   1.1640 -0.3647000 1.576000 
1 1 1    6   22   31 o   3.2920   0.8153   3.5920   1.1190   2.9920   1.1860 0.6001000 1.631000 
1 1 1    6   22   32 o   7.3160   0.5148   6.8530   0.7175   7.7790   0.7384 -0.9270000 1.030000 
1 1 1    6   22   33 o   3.9930   0.9214   4.2060   1.1230   3.7800   1.4610 0.4268000 1.843000 
1 1 1    6   22   34 o   4.5690   0.9067   4.5980   1.0250   4.5400   1.4960 0.5753000E-01 1.813000 
1 1 1    6   22   35 o   2.7270   0.8341   2.4030   1.0180   3.0520   1.3220 -0.6497000 1.668000 
1 1 1    6   22   36 o   4.0290   0.8970   4.3270   1.0300   3.7320   1.4690 0.5948000 1.794000 
1 1 1    6   22   37 o   3.3250   0.7296   2.4450   0.9836   4.2060   1.0780 -1.761000 1.459000 
1 1 1    6   22   38 o   2.2360   0.6781   2.0550   0.8799   2.4160   1.0320 -0.3611000 1.356000 
1 1 1    6   22   39 o   2.2300   0.6617   1.7890   0.8085   2.6710   1.0480 -0.8814000 1.323000 
1 1 1    6   22   40 o   5.6450   0.5002   5.6820   0.5851   5.6070   0.8114 0.7520000E-01 1.000000 
1 1 1    6   22   41 o   3.5580   0.8018   3.9710   1.1470   3.1440   1.1210 0.8264000 1.604000 
1 1 1    6   22   42 o   5.7410   0.7281   6.3780   0.8804   5.1040   1.1600 1.274000 1.456000 
1 1 1    6   22   43 o   6.9870   0.5105   6.9390   0.7812   7.0340   0.6573 -0.9497000E-01 1.021000 
1 1 1    6   22   44 o   4.0470   0.7902   4.2400   1.1240   3.8530   1.1110 0.3875000 1.580000 
1 1 1    6   22   45 o   4.3830   0.7487   4.6150   1.0350   4.1520   1.0820 0.4623000 1.497000 
1 1 1    6   22   46 o   4.5070   0.7845   3.2180   1.0980   5.7950   1.1210 -2.577000 1.569000 
1 1 1    6   22   47 o   5.6000   0.6823   4.1300   0.9760   7.0690   0.9537 -2.939000 1.365000 
1 1 1    6   22   48 o   3.4810   0.6631   4.3930   0.8592   2.5690   1.0100 1.824000 1.326000 
1 1 1    6   22   49 o   2.1710   0.6885   2.2260   1.0130   2.1170   0.9323 0.1084000 1.377000 
1 1 1    6   22   50 o   3.0890   0.7128   3.5610   0.9861   2.6180   1.0290 0.9430000 1.426000 
1 1 1    6   22   51 o   2.4670   0.6836   2.4770   0.9573   2.4570   0.9762 0.2010000E-01 1.367000 
1 1 1    6   22   52 o   2.9930   0.7231   2.8320   0.9783   3.1530   1.0650 -0.3215000 1.446000 
1 1 1    6   22   53 o   2.6130   0.6580   1.8830   0.8414   3.3430   1.0120 -1.460000 1.316000 
1 1 1    6   22   54 o   4.4760   0.6304   4.0550   0.9107   4.8980   0.8718 -0.8428000 1.261000 
1 1 1    6   22   55 o   2.6210   0.6846   2.1720   0.9158   3.0710   1.0180 -0.8992000 1.369000 
1 1 1    6   22   56 o   2.7560   0.7143   2.6220   0.9672   2.8910   1.0510 -0.2688000 1.429000 
1 1 1    6   22   57 o   3.2080   0.6212   2.0020   0.8753   4.4150   0.8818 -2.413000 1.242000 
1 1 1    6   22   58 o   3.6400   0.6991   2.5220   1.0890   4.7580   0.8764 -2.235000 1.398000 
1 1 1    6   22   59 o   1.8550   0.5878   1.4040   0.6930   2.3060   0.9496 -0.9026000 1.176000 
1 1 1    6   22   60 o   2.2970   0.6678   1.9740   0.8876   2.6200   0.9981 -0.6452000 1.336000 
1 1 1    6   22   61 o   2.1040   0.6451   2.3440   0.9651   1.8640   0.8563 0.4800000 1.290000 
1 1 1    6   22   62 o   2.3020   0.6598   2.4960   0.9617   2.1080   0.9036 0.3881000 1.320000 
1 1 1    6   22   63 o   2.4020   0.6732   2.1570   0.8989   2.6470   1.0020 -0.4892000 1.346000 
1 1 1    6   22   64 o   1.9490   0.6252   2.0640   0.9304   1.8330   0.8353 0.2310000 1.250000 
1 1 1    6   22   65 o   3.5180   0.7340   3.6300   1.0740   3.4070   1.0010 0.2226000 1.468000 
1 1 1    6   22   66 o   2.2090   0.6640   2.6680   1.0440   1.7510   0.8212 0.9170000 1.328000 
1 1 1    6   22   67 o   2.1820   0.6480   1.9550   0.8563   2.4080   0.9727 -0.4531000 1.296000 
1 1 1    6   22   68 o   3.9610   0.6304   3.8790   0.8738   4.0440   0.9089 -0.1648000 1.261000 
1 1 1    6   22   69 o   2.5760   0.6816   2.8450   0.9868   2.3060   0.9404 0.5395000 1.363000 
1 1 1    6   22   70 o   2.7700   0.7124   3.2990   0.9799   2.2410   1.0340 1.058000 1.425000 
1 1 1    6   22   71 o   2.2990   0.7038   2.1670   0.9002   2.4310   1.0820 -0.2639000 1.408000 
1 1 1    6   22   72 o   2.6200   0.7366   2.1870   0.9047   3.0530   1.1630 -0.8666000 1.473000 
1 1 1    6   22   73 o   1.9780   0.6127   1.8430   0.8290   2.1140   0.9024 -0.2706000 1.225000 
1 1 1    6   22   74 o   3.0550   0.6812   2.6420   0.9705   3.4680   0.9561 -0.8267000 1.362000 
1 1 1    6   22   75 o   2.1780   0.6514   1.3760   0.6745   2.9800   1.1140 -1.604000 1.303000 
1 1 1    6   22   76 o   2.4390   0.6951   2.5850   0.9597   2.2920   1.0060 0.2932000 1.390000 
1 1 1    6   22   77 o   2.6230   0.6983   2.9620   0.9669   2.2850   1.0080 0.6772000 1.397000 
1 1 1    6   22   78 o   3.5610   0.6566   4.3420   0.8825   2.7800   0.9724 1.562000 1.313000 
1 1 1    6   22   79 o   3.5780   0.6211   5.0310   0.7556   2.1250   0.9861 2.906000 1.242000 
1 1 1    6   24    0 o   1.7700   0.8207   1.7700   0.8207   1.7700   0.8207 0.000000 0.000000 
1 1 1    6   24    1 o   2.7680   0.6716   2.2440   0.9082   3.2920   0.9897 -1.048000 1.343000 
1 1 1    6   24    2 o   3.6380   0.6613   3.2100   0.9578   4.0660   0.9120 -0.8556000 1.323000 
1 1 1    6   24    3 o   4.5830   0.5538   4.2100   0.8249   4.9570   0.7392 -0.7470000 1.108000 
1 1 1    6   24    4 o   1.6230   0.5438   1.5460   0.7400   1.7000   0.7970 -0.1538000 1.088000 
1 1 1    6   24    5 o   3.4230   0.6646   3.5180   0.9028   3.3280   0.9756 0.1905000 1.329000 
1 1 1    6   24    6 o   2.2810   0.6466   2.9160   1.0310   1.6470   0.7802 1.269000 1.293000 
1 1 1    6   24    7 o   5.7080   0.5260   5.8220   0.6873   5.5930   0.7965 0.2280000 1.052000 
1 1 1    6   24    8 o   6.4800   0.5546   7.3670   0.7645   5.5930   0.8038 1.774000 1.109000 
1 1 1    6   24    9 o   2.8710   0.7258   3.0440   1.0270   2.6980   1.0260 0.3454000 1.452000 
1 1 1    6   24   10 o   9.5100   0.4174   8.7720   0.4638   10.250   0.6940 -1.476000 0.8347000 
1 1 1    6   24   11 o   4.6690   0.7532   4.2490   0.8820   5.0900   1.2210 -0.8408000 1.506000 
1 1 1    6   24   12 o   4.0900   0.7735   3.7900   0.8428   4.3900   1.2970 -0.5993000 1.547000 
1 1 1    6   24   13 o   3.7360   0.7761   2.6080   0.9486   4.8630   1.2280 -2.255000 1.552000 
1 1 1    6   24   14 f   3.3750   0.7890   3.1890   0.9280   3.5610   1.2760 -0.3720000 1.578000 
1 1 1    6   24   15 o   4.0780   0.7568   3.4870   0.9029   4.6690   1.2150 -1.182000 1.514000 
1 1 1    6   24   16 o   4.2270   0.7195   3.4000   0.8745   5.0530   1.1430 -1.654000 1.439000 
1 1 1    6   24   17 o   2.7150   0.9362   2.7150   0.9362  ?   ?       ?      ? 
1 1 1    6   24   18 o   4.4280   0.7408   4.4280   0.7408  ?   ?       ?      ? 
1 1 1    6   24   19 o   3.5760   0.8227   3.5760   0.8227  ?   ?       ?      ? 
1 1 1    6   24   20 f   2.2230   0.8722   2.2230   0.8722  ?   ?       ?      ? 
1 1 1    6   24   21 o   4.8530   0.6343   4.8530   0.6343  ?   ?       ?      ? 
1 1 1    6   24   22 o   2.4490   0.7359   1.9950   0.8373   2.9030   1.2110 -0.9076000 1.472000 
1 1 1    6   24   23 o   2.4020   0.7127   1.8740   0.8131   2.9290   1.1710 -1.056000 1.425000 
1 1 1    6   24   24 o   1.8020   0.6063   1.5300   0.7154   2.0740   0.9791 -0.5434000 1.213000 
1 1 1    6   24   25 o   4.1720   0.5896   3.0540   0.8845   5.2910   0.7798 -2.237000 1.179000 
1 1 1    6   24   26 o   3.3900   0.6553   2.8690   0.8581   3.9110   0.9906 -1.042000 1.311000 
1 1 1    6   24   27 o   2.7550   0.7585   2.6490   0.9378   2.8600   1.1930 -0.2119000 1.517000 
1 1 1    6   24   28 o   3.6730   0.6846   3.9590   0.8758   3.3860   1.0520 0.5729000 1.369000 
1 1 1    6   24   29 o   3.2520   0.6524   2.3770   0.9334   4.1260   0.9119 -1.750000 1.305000 
1 1 1    6   24   30 o   2.1050   0.5978   2.4870   0.8743   1.7220   0.8155 0.7653000 1.196000 
1 1 1    6   24   31 o   2.7150   0.7566   1.7950   0.7814   3.6340   1.2960 -1.839000 1.513000 
1 1 1    6   24   32 o   4.9640   0.5170   4.9320   0.5966   4.9950   0.8445 -0.6311000E-01 1.034000 
1 1 1    6   24   33 o   4.5350   0.5198   4.2160   0.6712   4.8540   0.7940 -0.6381000 1.040000 
1 1 1    6   24   34 o   4.3940   0.5589   4.5060   0.6386   4.2820   0.9175 0.2237000 1.118000 
1 1 1    6   24   35 o   5.1720   0.5047   5.5480   0.5213   4.7950   0.8643 0.7537000 1.009000 
1 1 1    6   24   36 o   4.2490   0.5719   3.8090   0.7369   4.6900   0.8748 -0.8805000 1.144000 
1 1 1    6   24   37 o   2.7470   0.6787   2.5810   0.8577   2.9120   1.0520 -0.3306000 1.357000 
1 1 1    6   24   38 o   3.9630   0.6067   3.6300   0.7483   4.2960   0.9552 -0.6657000 1.213000 
1 1 1    6   24   39 o   2.1240   0.6192   2.2710   0.8559   1.9770   0.8950 0.2942000 1.238000 
1 1 1    6   24   40 o   4.4310   0.5579   3.9820   0.7141   4.8800   0.8573 -0.8978000 1.116000 
1 1 1    6   24   41 o   3.9300   0.6240   3.5760   0.7764   4.2840   0.9770 -0.7083000 1.248000 
1 1 1    6   24   42 o   2.3440   0.6527   1.9300   0.8157   2.7590   1.0190 -0.8289000 1.305000 
1 1 1    6   24   43 o   1.7850   0.5743   1.6080   0.7315   1.9610   0.8855 -0.3526000 1.149000 
1 1 1    6   24   44 o   1.9490   0.6224   1.9740   0.8749   1.9240   0.8855 0.5027000E-01 1.245000 
1 1 1    6   24   45 o   2.4480   0.6890   2.3490   0.9455   2.5460   1.0020 -0.1969000 1.378000 
1 1 1    6   24   46 o   2.0820   0.6324   2.3600   0.9384   1.8050   0.8479 0.5542000 1.265000 
1 1 1    6   24   47 o   2.8710   0.6735   2.1810   0.9118   3.5600   0.9913 -1.379000 1.347000 
1 1 1    6   24   48 o   6.3350   0.5148   5.7060   0.6432   6.9630   0.8039 -1.257000 1.030000 
1 1 1    6   24   49 o   2.6070   0.7191   2.8280   0.9796   2.3860   1.0530 0.4411000 1.438000 
1 1 1    6   24   50 o   3.3160   0.7541   3.1680   0.9500   3.4640   1.1720 -0.2965000 1.508000 
1 1 1    6   24   51 o   2.1710   0.6518   2.1570   0.9203   2.1860   0.9234 -0.2889000E-01 1.304000 
1 1 1    6   24   52 o   2.7800   0.7426   2.5290   1.0950   3.0310   1.0030 -0.5018000 1.485000 
1 1 1    6   24   53 o   2.3700   0.6548   1.9390   0.8656   2.8010   0.9827 -0.8621000 1.310000 
1 1 1    6   24   54 o   2.7740   0.7070   2.4690   1.0280   3.0790   0.9711 -0.6103000 1.414000 
1 1 1    6   24   55 o   2.9590   0.7216   2.5480   1.0740   3.3690   0.9637 -0.8215000 1.443000 
1 1 1    6   24   56 o   2.9630   0.7334   2.7940   1.0970   3.1310   0.9735 -0.3364000 1.467000 
1 1 1    6   24   57 o   3.1360   0.6178   1.9780   0.8761   4.2940   0.8714 -2.316000 1.236000 
1 1 1    6   24   58 o   2.2710   0.6548   2.3250   0.9294   2.2170   0.9227 0.1081000 1.310000 
1 1 1    6   24   59 o   2.0570   0.6112   2.4780   0.9463   1.6360   0.7736 0.8419000 1.222000 
1 1 1    6   24   60 f   2.2400   0.9111   2.2400   0.9111  ?   ?       ?      ? 
1 1 1    6   24   61 o   1.9430   0.8738   1.9430   0.8738  ?   ?       ?      ? 
1 1 1    6   24   62 o   3.1620   0.9601   3.1620   0.9601  ?   ?       ?      ? 
1 1 1    6   24   63 o   1.5830   0.5438   1.5340   0.7342   1.6320   0.8023 -0.9820000E-01 1.088000 
1 1 1    6   24   64 o   2.7730   0.6784   2.4800   0.9414   3.0660   0.9770 -0.5859000 1.357000 
1 1 1    6   24   65 o   2.6430   0.6726   2.3510   0.9313   2.9340   0.9706 -0.5826000 1.345000 
1 1 1    6   24   66 o   2.4760   0.6783   2.2750   0.9377   2.6770   0.9802 -0.4024000 1.357000 
1 1 1    6   24   67 o   2.1880   0.6415   1.8750   0.8430   2.5000   0.9672 -0.6250000 1.283000 
1 1 1    6   24   68 o   2.5740   0.6913   2.0870   0.9692   3.0600   0.9859 -0.9721000 1.383000 
1 1 1    6   24   69 o   2.2460   0.6940   2.7620   1.1340   1.7300   0.8003 1.033000 1.388000 
1 1 1    6   24   70 o   2.7030   0.8003   3.0840   1.2260   2.3230   1.0290 0.7612000 1.601000 
1 1 1    6   26    0 o   2.2730   0.8532   2.2730   0.8532   2.2730   0.8532 0.000000 0.000000 
1 1 1    6   26    1 o   2.3790   0.6205   2.3500   0.8846   2.4070   0.8703 -0.5664000E-01 1.241000 
1 1 1    6   26    2 o   1.8370   0.5639   1.5400   0.7467   2.1340   0.8450 -0.5939000 1.128000 
1 1 1    6   26    3 o   3.3030   0.6582   3.7030   0.9866   2.9020   0.8715 0.8019000 1.316000 
1 1 1    6   26    4 f   3.0120   0.6427   3.1380   0.9608   2.8870   0.8538 0.2509000 1.285000 
1 1 1    6   26    5 o   2.1640   0.6167   2.6870   0.9704   1.6400   0.7614 1.047000 1.233000 
1 1 1    6   26    6 o   2.4740   0.6617   2.2310   0.9129   2.7170   0.9582 -0.4858000 1.323000 
1 1 1    6   26    7 o   3.6570   0.6558   3.8710   0.9107   3.4430   0.9439 0.4282000 1.312000 
1 1 1    6   26    8 o   2.6660   0.6516   2.2710   0.9202   3.0600   0.9229 -0.7886000 1.303000 
1 1 1    6   26    9 o   3.7860   0.6347   4.1090   0.8462   3.4620   0.9461 0.6472000 1.269000 
1 1 1    6   26   10 o   3.2870   0.6649   3.5770   0.9024   2.9970   0.9768 0.5799000 1.330000 
1 1 1    6   26   11 o   3.5780   0.5563   2.3740   0.8679   4.7810   0.6962 -2.407000 1.113000 
1 1 1    6   26   12 o   2.1580   0.6253   2.0330   0.8384   2.2830   0.9280 -0.2504000 1.251000 
1 1 1    6   26   13 o   4.4470   0.5142   3.6040   0.8049   5.2900   0.6401 -1.686000 1.028000 
1 1 1    6   26   14 o   1.8980   0.6076   1.6760   0.7504   2.1200   0.9560 -0.4436000 1.215000 
1 1 1    6   26   15 o   2.3850   0.6692   2.4190   0.8430   2.3510   1.0400 0.6752000E-01 1.338000 
1 1 1    6   26   16 o   2.1840   0.6568   1.8350   0.7781   2.5340   1.0580 -0.6991000 1.314000 
1 1 1    6   26   17 o   5.5940   0.5118   5.1380   0.5268   6.0490   0.8778 -0.9117000 1.024000 
1 1 1    6   26   18 o   2.5680   0.6192   3.1110   0.8122   2.0260   0.9350 1.085000 1.238000 
1 1 1    6   26   19 o   2.7780   0.7026   2.2900   0.8398   3.2660   1.1270 -0.9758000 1.405000 
1 1 1    6   26   20 o   3.1890   0.7237   2.4790   0.8648   3.8980   1.1610 -1.418000 1.447000 
1 1 1    6   26   21 o   3.9330   0.6764   2.9790   0.8588   4.8880   1.0450 -1.909000 1.353000 
1 1 1    6   26   22 o   2.0590   0.6384   1.5280   0.7095   2.5890   1.0620 -1.061000 1.277000 
1 1 1    6   26   23 o   2.1530   0.6691   1.6830   0.7490   2.6230   1.1090 -0.9402000 1.338000 
1 1 1    6   26   24 o   3.0040   0.7042   3.1880   0.8527   2.8210   1.1210 0.3671000 1.408000 
1 1 1    6   26   25 o   2.4270   0.6966   1.7980   0.7940   3.0560   1.1450 -1.257000 1.393000 
1 1 1    6   26   26 o   2.7360   0.7074   2.6660   0.8908   2.8070   1.0990 -0.1403000 1.415000 
1 1 1    6   26   27 o   2.3290   0.6802   2.1400   0.8301   2.5190   1.0780 -0.3788000 1.360000 
1 1 1    6   26   28 o   2.2720   0.6346   2.0070   0.8213   2.5370   0.9677 -0.5301000 1.269000 
1 1 1    6   26   29 o   2.0890   0.5990   2.2960   0.8489   1.8820   0.8453 0.4139000 1.198000 
1 1 1    6   26   30 o   2.5910   0.6570   1.8770   0.7920   3.3060   1.0490 -1.429000 1.314000 
1 1 1    6   26   31 o   2.1450   0.6241   1.8240   0.7882   2.4670   0.9678 -0.6436000 1.248000 
1 1 1    6   26   32 o   3.2590   0.6508   3.5110   0.8668   3.0070   0.9711 0.5043000 1.302000 
1 1 1    6   26   33 o   2.7360   0.6876   2.4880   0.9081   2.9840   1.0330 -0.4964000 1.375000 
1 1 1    6   26   34 o   2.4540   0.7075   2.0460   0.8241   2.8610   1.1500 -0.8147000 1.415000 
1 1 1    6   26   35 o   3.5460   0.7404   2.1410   0.8521   4.9510   1.2110 -2.809000 1.481000 
1 1 1    6   26   36 o   1.9900   0.5846   2.2370   0.8429   1.7420   0.8104 0.4945000 1.169000 
1 1 1    6   26   37 o   2.6530   0.6368   2.9190   0.8547   2.3880   0.9443 0.5312000 1.274000 
1 1 1    6   26   38 o   2.4790   0.6505   1.7910   0.7781   3.1670   1.0430 -1.375000 1.301000 
1 1 1    6   26   39 o   2.8330   0.6690   3.1120   0.8115   2.5530   1.0640 0.5597000 1.338000 
1 1 1    6   26   40 o   3.2250   0.7105   2.9090   0.8338   3.5400   1.1510 -0.6313000 1.421000 
1 1 1    6   26   41 o   2.6690   0.7229   2.1720   0.8733   3.1660   1.1520 -0.9939000 1.446000 
1 1 1    6   26   42 o   2.9850   0.7126   2.1270   0.8821   3.8420   1.1190 -1.715000 1.425000 
1 1 1    6   26   43 o   2.1880   0.6620   1.4970   0.7117   2.8790   1.1160 -1.382000 1.324000 
1 1 1    6   26   44 o   2.1520   0.6567   2.0010   0.8450   2.3030   1.0050 -0.3017000 1.313000 
1 1 1    6   26   45 o   1.6030   0.5322   1.3820   0.6599   1.8240   0.8351 -0.4419000 1.064000 
1 1 1    6   26   46 o   2.0930   0.6099   2.0950   0.8183   2.0920   0.9045 0.2665000E-02 1.220000 
1 1 1    6   26   47 o   2.1730   0.6127   2.1480   0.8129   2.1990   0.9170 -0.5133000E-01 1.225000 
1 1 1    6   26   48 o   1.9390   0.6217   1.8490   0.7836   2.0300   0.9653 -0.1814000 1.243000 
1 1 1    6   26   49 o   3.5640   0.7988   2.9920   0.9762   4.1350   1.2650 -1.142000 1.598000 
1 1 1    6   26   50 o   2.3050   0.6975   2.3060   0.9379   2.3050   1.0330 0.9768000E-03 1.395000 
1 1 1    6   26   51 o   2.6840   0.7998   2.3180   1.0390   3.0500   1.2160 -0.7324000 1.600000 
1 1 1    6   26   52 o   2.2380   0.7100   2.0490   0.9604   2.4270   1.0460 -0.3776000 1.420000 
1 1 1    6   26   53 o   2.2070   0.7085   2.1050   0.9941   2.3090   1.0100 -0.2039000 1.417000 
1 1 1    6   26   54 o   2.1740   0.6664   1.9560   0.9266   2.3920   0.9580 -0.4359000 1.333000 
1 1 1    6   26   55 o   1.7530   0.5927   1.9700   0.9275   1.5350   0.7383 0.4354000 1.185000 
1 1 1    6   26   56 o   2.8920   0.5903   1.7030   0.7993   4.0800   0.8689 -2.377000 1.181000 
1 1 1    6   26   57 o   2.0970   0.6430   1.9310   0.8699   2.2620   0.9473 -0.3311000 1.286000 
1 1 1    6   26   58 o   2.3730   0.6635   2.1920   0.9189   2.5540   0.9574 -0.3623000 1.327000 
1 1 1    6   28    0 o   1.8080   0.7809   1.8080   0.7809   1.8080   0.7809 0.000000 0.000000 
1 1 1    6   28    1 o   2.1510   0.5776   2.5020   0.8605   1.7990   0.7707 0.7025000 1.155000 
1 1 1    6   28    2 o   2.7750   0.6111   2.8650   0.8643   2.6840   0.8640 0.1808000 1.222000 
1 1 1    6   28    3 o   1.9430   0.5817   1.8680   0.7850   2.0190   0.8587 -0.1505000 1.163000 
1 1 1    6   28    4 o   2.3710   0.6113   1.6710   0.7596   3.0710   0.9581 -1.400000 1.223000 
1 1 1    6   28    5 o   2.5640   0.6102   3.0550   0.8382   2.0740   0.8870 0.9808000 1.220000 
1 1 1    6   28    6 o   1.5340   0.5127   1.5810   0.7298   1.4880   0.7204 0.9323000E-01 1.025000 
1 1 1    6   28    7 o   3.3210   0.6106   3.6130   0.7883   3.0300   0.9326 0.5830000 1.221000 
1 1 1    6   28    8 o   2.4310   0.6321   2.5940   0.8632   2.2680   0.9237 0.3259000 1.264000 
1 1 1    6   28    9 o   2.2290   0.5927   1.5330   0.7138   2.9250   0.9465 -1.392000 1.185000 
1 1 1    6   28   10 o   2.9030   0.6496   2.7040   0.8660   3.1020   0.9686 -0.3979000 1.299000 
1 1 1    6   28   11 o   2.4510   0.6438   2.4130   0.8607   2.4900   0.9577 -0.7625000E-01 1.288000 
1 1 1    6   28   12 o   2.8520   0.6461   2.4940   0.8722   3.2090   0.9535 -0.7148000 1.292000 
1 1 1    6   28   13 o   2.0170   0.5968   2.1690   0.8470   1.8660   0.8411 0.3030000 1.194000 
1 1 1    6   28   14 f   2.2360   0.5911   2.5990   0.8381   1.8730   0.8336 0.7255000 1.182000 
1 1 1    6   28   15 o   2.0460   0.6048   1.9100   0.8021   2.1820   0.9054 -0.2720000 1.210000 
1 1 1    6   28   16 o   2.5300   0.6065   3.1260   0.8588   1.9340   0.8565 1.192000 1.213000 
1 1 1    6   28   17 o   2.0760   0.5720   1.4350   0.6809   2.7160   0.9193 -1.281000 1.144000 
1 1 1    6   28   18 o   2.3870   0.6413   2.7220   0.8733   2.0520   0.9395 0.6697000 1.283000 
1 1 1    6   28   19 o   2.1280   0.6606   1.7490   0.7619   2.5080   1.0790 -0.7583000 1.321000 
1 1 1    6   28   20 o   2.3090   0.6813   2.0860   0.8420   2.5310   1.0710 -0.4459000 1.363000 
1 1 1    6   28   21 o   2.2380   0.6638   1.9580   0.8142   2.5180   1.0490 -0.5595000 1.328000 
1 1 1    6   28   22 o   2.7270   0.7212   1.7940   0.8141   3.6610   1.1910 -1.867000 1.442000 
1 1 1    6   28   23 o   2.0460   0.6422   1.9770   0.8539   2.1150   0.9593 -0.1379000 1.284000 
1 1 1    6   28   24 f   4.3630   0.6652   3.6780   0.9177   5.0490   0.9633 -1.371000 1.330000 
1 1 1    6   28   25 o   3.7040   0.8029   3.7060   1.1190   3.7020   1.1510 0.4167000E-02 1.606000 
1 1 1    6   28   26 o   2.8710   0.7774   2.7970   1.0850   2.9450   1.1130 -0.1477000 1.555000 
1 1 1    6   28   27 o   2.9310   0.7798   2.3240   1.0120   3.5380   1.1860 -1.214000 1.560000 
1 1 1    6   28   28 o   2.1400   0.6741   2.1290   0.9311   2.1510   0.9750 -0.2177000E-01 1.348000 
1 1 1    6   28   29 o   2.8830   0.7727   2.5950   1.0580   3.1710   1.1270 -0.5767000 1.545000 
1 1 1    6   28   30 o   2.1810   0.6420   2.2090   0.9029   2.1520   0.9130 0.5772000E-01 1.284000 
1 1 1    6   28   31 o   2.6440   0.6556   2.4500   0.8699   2.8390   0.9812 -0.3898000 1.311000 
1 1 1    6   28   32 o   1.7770   0.5765   1.4850   0.7031   2.0700   0.9137 -0.5845000 1.153000 
1 1 1    6   28   33 o   2.7670   0.6576   2.6870   0.8624   2.8470   0.9929 -0.1597000 1.315000 
1 1 1    6   28   34 o   2.3840   0.6986   2.2710   0.8550   2.4960   1.1050 -0.2257000 1.397000 
1 1 1    6   28   35 o   2.5380   0.7089   1.7330   0.7667   3.3440   1.1920 -1.611000 1.418000 
1 1 1    6   28   36 o   3.3010   0.7530   2.0610   0.8770   4.5420   1.2240 -2.481000 1.506000 
1 1 1    6   28   37 o   2.2670   0.6930   1.8140   0.8138   2.7190   1.1220 -0.9046000 1.386000 
1 1 1    6   28   38 o   2.2470   0.6943   1.8720   0.7946   2.6220   1.1390 -0.7502000 1.389000 
1 1 1    6   28   39 o   2.8460   0.7238   2.7760   0.8586   2.9150   1.1650 -0.1386000 1.448000 
1 1 1    6   28   40 o   1.5660   0.5205   1.6390   0.7491   1.4920   0.7229 0.1464000 1.041000 
1 1 1    6   28   41 f   2.3680   0.6307   2.5860   0.8666   2.1500   0.9165 0.4356000 1.261000 
1 1 1    6   28   42 o   1.7790   0.5652   1.5190   0.7055   2.0380   0.8831 -0.5189000 1.130000 
1 1 1    6   28   43 o   3.0720   0.5717   1.5200   0.7128   4.6230   0.8939 -3.104000 1.143000 
1 1 1    6   30    0 o   2.0000   0.8245   2.0000   0.8245   2.0000   0.8245 0.000000 0.000000 
1 1 1    6   30    1 o   2.4400   0.6562   2.7540   0.9546   2.1250   0.9008 0.6286000 1.312000 
1 1 1    6   30    2 o   1.9030   0.5918   1.6550   0.7750   2.1510   0.8946 -0.4956000 1.184000 
1 1 1    6   30    3 o   2.6500   0.6455   2.0180   0.8539   3.2820   0.9681 -1.264000 1.291000 
1 1 1    6   30    4 o   2.0760   0.6104   2.5120   0.9489   1.6400   0.7682 0.8719000 1.221000 
1 1 1    6   30    5 o   1.7070   0.5534   1.5480   0.7381   1.8650   0.8247 -0.3172000 1.107000 
1 1 1    6   30    6 o   1.9950   0.6109   1.8290   0.8221   2.1620   0.9039 -0.3334000 1.222000 
1 1 1    6   30    7 o   1.9760   0.6022   1.6180   0.7622   2.3340   0.9324 -0.7165000 1.204000 
1 1 1    6   30    8 f   2.0280   0.5974   1.6550   0.7550   2.4020   0.9259 -0.7477000 1.195000 
1 1 1    6   30    9 o   2.4840   0.6351   2.0230   0.8165   2.9450   0.9730 -0.9221000 1.270000 
1 1 1    6   30   10 o   1.7180   0.5536   1.6290   0.7387   1.8070   0.8249 -0.1779000 1.107000 
1 1 1    6   30   11 f   1.9240   0.5954   1.7640   0.7800   2.0840   0.8998 -0.3196000 1.191000 
1 1 1    6   30   12 o   1.7780   0.5660   1.4290   0.6770   2.1270   0.9073 -0.6979000 1.132000 
1 1 1    6   30   13 o   2.2290   0.9397   2.2290   0.9397  ?   ?       ?      ? 
1 1 1    7    1    0 o   2.8480   0.1477   2.8480   0.1477   2.8480   0.1477 0.000000 0.000000 
1 1 1    7    1    1 o   20.420   0.1113   20.310   0.1568   20.530   0.1580 -0.2152000 0.2226000 
1 1 1    7    1    2 o   44.140   0.2223   43.840   0.3125   44.430   0.3164 -0.5969000 0.4447000 
1 1 1    7    1    3 o   17.500   0.1213   17.430   0.1757   17.580   0.1671 -0.1538000 0.2425000 
1 1 1    7    1    4 o   54.550   0.3342   54.500   0.4738   54.610   0.4715 -0.1133000 0.6684000 
1 1 1    7    1    5 o   27.720   0.1606   27.650   0.2050   27.780   0.2473 -0.1322000 0.3212000 
1 1 1    7    1    6 o   19.340   0.1338   19.220   0.1894   19.470   0.1892 -0.2504000 0.2677000 
1 1 1    7    1    7 f   20.650   0.1405   20.570   0.1990   20.730   0.1985 -0.1598000 0.2811000 
1 1 1    7    1    8 o   8.5510   0.1009   8.6990   0.1770   8.4030   0.0970 0.2967000 0.2018000 
1 1 1    7    1    9 o   40.960   0.2934   41.190   0.5094   40.730   0.2910 0.4653000 0.5867000 
1 1 1    7    1   10 o   34.740   0.2666   35.080   0.4385   34.390   0.3035 0.6881000 0.5333000 
1 1 1    7    1   11 o   41.190   0.2563   41.460   0.3669   40.920   0.3580 0.5445000 0.5126000 
1 1 1    7    1   12 o   59.360   0.3638   59.390   0.5157   59.330   0.5133 0.5464000E-01 0.7276000 
1 1 1    7    1   13 o   28.090   0.2133   28.150   0.3732   28.020   0.2068 0.1331000 0.4267000 
1 1 1    7    1   14 o   45.740   0.2587   45.570   0.4005   45.910   0.3275 -0.3436000 0.5174000 
1 1 1    7    1   15 o   25.310   0.1677   25.240   0.2373   25.380   0.2369 -0.1399000 0.3353000 
1 1 1    7    1   16 f   49.780   0.3079   49.520   0.4337   50.040   0.4371 -0.5159000 0.6158000 
1 1 1    7    1   17 o   17.250   0.1580   17.350   0.2665   17.140   0.1698 0.2037000 0.3160000 
1 1 1    7    1   18 o   40.510   0.2070   40.380   0.2930   40.640   0.2925 -0.2610000 0.4140000 
1 1 1    7    1   19 o   31.330   0.1637   31.470   0.2342   31.190   0.2288 0.2815000 0.3274000 
1 1 1    7    1   20 o   39.120   0.2003   38.900   0.2831   39.330   0.2834 -0.4274000 0.4006000 
1 1 1    7    1   21 o   7.2890   0.0789   7.2920   0.1289   7.2850   0.0908 0.6824000E-02 0.1577000 
1 1 1    7    1   22 o   33.980   0.1653   34.000   0.2506   33.970   0.2155 0.3611000E-01 0.3305000 
1 1 1    7    1   23 o   38.080   0.1832   37.990   0.2770   38.170   0.2397 -0.1774000 0.3663000 
1 1 1    7    1   24 o   11.330   0.0933   11.260   0.1581   11.400   0.0993 -0.1380000 0.1866000 
1 1 1    7    1   25 o   25.580   0.1194   25.680   0.1698   25.470   0.1679 0.2082000 0.2388000 
1 1 1    7    1   26 o   25.370   0.1187   25.370   0.1681   25.380   0.1676 -0.1469000E-01 0.2374000 
1 1 1    7    1   27 o   3.4270   0.0998   3.5560   0.1529   3.2980   0.1285 0.2581000 0.1997000 
1 1 1    7    1   28 o   17.620   0.0970   17.890   0.1306   17.360   0.1434 0.5224000 0.1939000 
1 1 1    7    1   29 o   22.370   0.1078   22.430   0.1527   22.320   0.1521 0.1161000 0.2155000 
1 1 1    7    1   30 o   15.920   0.0863   16.010   0.1226   15.830   0.1215 0.1801000 0.1726000 
1 1 1    7    1   31 o   9.3420   0.0723   9.2310   0.1032   9.4530   0.1013 -0.2219000 0.1446000 
1 1 1    7    1   32 o   21.690   0.1059   21.900   0.1510   21.480   0.1485 0.4198000 0.2118000 
1 1 1    7    1   33 o   15.700   0.0980   15.600   0.1382   15.810   0.1391 -0.2134000 0.1961000 
1 1 1    7    1   34 o   11.040   0.0849   11.150   0.1206   10.940   0.1196 0.2070000 0.1698000 
1 1 1    7    1   35 o   1.7290   0.2322   1.7410   0.3543   1.7160   0.3002 0.2465000E-01 0.4644000 
1 1 1    7    1   36 o   4.1050   0.1025   4.0080   0.1517   4.2020   0.1378 -0.1946000 0.2050000 
1 1 1    7    1   37 o   11.470   0.1005   11.530   0.1112   11.420   0.1675 0.1058000 0.2011000 
1 1 1    7    1   38 o   11.750   0.0977   11.560   0.1253   11.930   0.1500 -0.3660000 0.1954000 
1 1 1    7    1   39 o   11.100   0.0956   11.090   0.1254   11.120   0.1444 -0.3846000E-01 0.1912000 
1 1 1    7    1   40 o   15.540   0.0889   15.570   0.1257   15.520   0.1258 0.4737000E-01 0.1778000 
1 1 1    7    1   41 f   11.400   0.0811   11.420   0.1144   11.370   0.1149 0.4306000E-01 0.1621000 
1 1 1    7    1   42 o   20.900   0.1334   20.980   0.2206   20.830   0.1501 0.1486000 0.2668000 
1 1 1    7    1   43 o   6.5300   0.1222   6.8370   0.2064   6.2230   0.1310 0.6146000 0.2445000 
1 1 1    7    1   44 o   6.2040   0.1055   6.1880   0.1632   6.2190   0.1336 -0.3093000E-01 0.2109000 
1 1 1    7    1   45 o   7.3200   0.0895   7.2920   0.1262   7.3480   0.1268 -0.5505000E-01 0.1789000 
1 1 1    7    1   46 o   6.8100   0.0969   6.7690   0.1353   6.8500   0.1388 -0.8087000E-01 0.1938000 
1 1 1    7    1   47 o   8.2830   0.1038   8.0390   0.1256   8.5270   0.1652 -0.4873000 0.2075000 
1 1 1    7    1   48 o   3.5330   0.1803   3.1800   0.2326   3.8860   0.2756 -0.7068000 0.3606000 
1 1 1    7    1   49 o   17.740   0.1001   17.680   0.1410   17.800   0.1422 -0.1210000 0.2002000 
1 1 1    7    1   50 o   15.130   0.0939   15.190   0.1322   15.080   0.1333 0.1124000 0.1877000 
1 1 1    7    1   51 o   10.070   0.0920   10.080   0.1280   10.060   0.1322 0.2079000E-01 0.1841000 
1 1 1    7    1   52 o   9.1140   0.0960   8.9420   0.1333   9.2850   0.1383 -0.3428000 0.1921000 
1 1 1    7    1   53 o   14.540   0.0956   14.410   0.1340   14.660   0.1363 -0.2537000 0.1911000 
1 1 1    7    1   54 o   9.3970   0.0962   9.3910   0.1343   9.4030   0.1378 -0.1202000E-01 0.1924000 
1 1 1    7    1   55 o   5.3170   0.1300   5.1560   0.1831   5.4780   0.1846 -0.3224000 0.2600000 
1 1 1    7    1   56 o   16.130   0.1000   16.130   0.1410   16.120   0.1420 0.1604000E-01 0.2001000 
1 1 1    7    1   57 o   14.920   0.0986   14.740   0.1381   15.100   0.1409 -0.3574000 0.1973000 
1 1 1    7    1   58 o   24.090   0.1236   24.170   0.1752   24.010   0.1745 0.1551000 0.2473000 
1 1 1    7    1   59 o   18.750   0.1085   18.770   0.1530   18.730   0.1538 0.4702000E-01 0.2169000 
1 1 1    7    1   60 o   11.290   0.1133   11.490   0.1594   11.080   0.1610 0.4065000 0.2265000 
1 1 1    7    1   61 o   26.690   0.1525   26.680   0.2150   26.690   0.2164 -0.9581000E-02 0.3050000 
1 1 1    7    1   62 o   5.8620   0.1423   5.8310   0.2008   5.8920   0.2016 -0.6065000E-01 0.2845000 
1 1 1    7    1   63 o   15.940   0.1054   16.060   0.1495   15.810   0.1486 0.2518000 0.2108000 
1 1 1    7    1   64 o   10.620   0.1163   10.630   0.1538   10.600   0.1743 0.3244000E-01 0.2325000 
1 1 1    7    1   65 o   21.010   0.1348   20.970   0.1893   21.050   0.1919 -0.8385000E-01 0.2695000 
1 1 1    7    1   66 o   37.970   0.2258   38.110   0.2871   37.830   0.3485 0.2787000 0.4516000 
1 1 1    7    1   67 o   11.690   0.1174   11.650   0.1550   11.720   0.1764 -0.6977000E-01 0.2348000 
1 1 1    7    1   68 f   5.2520   0.1716   5.1810   0.2503   5.3230   0.2349 -0.1419000 0.3433000 
1 1 1    7    1   69 o   9.8610   0.1287   9.6890   0.1985   10.030   0.1639 -0.3440000 0.2574000 
1 1 1    7    1   70 o   5.5520   0.1948   5.1020   0.3150   6.0010   0.2291 -0.8986000 0.3895000 
1 1 1    7    1   71 o   19.980   0.1301   19.670   0.1982   20.300   0.1687 -0.6248000 0.2603000 
1 1 1    7    1   72 o   12.050   0.1278   12.120   0.1968   11.970   0.1631 0.1512000 0.2555000 
1 1 1    7    1   73 o   5.1750   0.1953   5.2760   0.2733   5.0740   0.2791 0.2022000 0.3906000 
1 1 1    7    1   74 o   23.040   0.1413   23.080   0.1823   23.000   0.2160 0.7546000E-01 0.2827000 
1 1 1    7    1   75 o   10.490   0.1460   10.340   0.1857   10.630   0.2255 -0.2916000 0.2921000 
1 1 1    7    1   76 o   1.9490   0.4479   2.2860   0.6355   1.6110   0.6315 0.6752000 0.8959000 
1 1 1    7    1   77 o   9.6510   0.1395   9.4330   0.2033   9.8680   0.1911 -0.4345000 0.2790000 
1 1 1    7    1   78 o   8.0200   0.1630   7.9710   0.2337   8.0680   0.2274 -0.9726000E-01 0.3261000 
1 1 1    7    1   79 f   6.9520   0.1861   7.1270   0.2616   6.7780   0.2649 0.3495000 0.3723000 
1 1 1    7    1   80 o   6.5890   0.1971   6.4800   0.2808   6.6980   0.2767 -0.2185000 0.3942000 
1 1 1    7    1   81 o   2.7030   0.4463   2.6750   0.6448   2.7310   0.6172 -0.5602000E-01 0.8926000 
1 1 1    7    1   82 o   3.0310   0.4199   2.9360   0.6152   3.1260   0.5717 -0.1899000 0.8399000 
1 1 1    7    1   83 o   10.070   0.1544   10.290   0.2141   9.8400   0.2226 0.4519000 0.3089000 
1 1 1    7    1   84 o   6.6500   0.2123   6.8600   0.2896   6.4390   0.3107 0.4213000 0.4247000 
1 1 1    7    1   85 o   13.380   0.1474   13.330   0.2184   13.430   0.1981 -0.1019000 0.2949000 
1 1 1    7    1   86 o   8.0650   0.2030   8.0850   0.2885   8.0450   0.2855 0.4043000E-01 0.4059000 
1 1 1    7    1   87 o   10.880   0.1732   10.950   0.2429   10.810   0.2469 0.1482000 0.3464000 
1 1 1    7    1   88 o   5.8910   0.2450   6.1480   0.3333   5.6340   0.3591 0.5142000 0.4900000 
1 1 1    7    1   89 f   4.2720   0.3181   4.2260   0.4649   4.3190   0.4343 -0.9314000E-01 0.6362000 
1 1 1    7    1   90 o   15.290   0.1746   15.380   0.2280   15.200   0.2646 0.1742000 0.3493000 
1 1 1    7    1   91 o   5.3830   0.3326   5.5270   0.4448   5.2390   0.4946 0.2884000 0.6651000 
1 1 1    7    1   92 o   15.240   0.1545   15.080   0.2360   15.400   0.1996 -0.3218000 0.3091000 
1 1 1    7    1   93 o   1.4860   0.4842   1.6850   0.7526   1.2880   0.6094 0.3976000 0.9684000 
1 1 1    7    1   94 o   11.410   0.1805   11.210   0.2557   11.610   0.2548 -0.4027000 0.3610000 
1 1 1    7    1   95 o   1.9510   0.5320   2.2580   0.8057   1.6440   0.6949 0.6136000 1.064000 
1 1 1    7    1   96 f   6.9160   0.2477   6.8160   0.3552   7.0160   0.3453 -0.2006000 0.4954000 
1 1 1    7    1   97 o   4.8450   0.3123   4.6540   0.4639   5.0360   0.4183 -0.3816000 0.6246000 
1 1 1    7    1   98 o   4.7620   0.4297   4.3280   0.7627   5.1970   0.3960 -0.8690000 0.8594000 
1 1 1    7    1   99 f   8.9170   0.2104   9.0810   0.3347   8.7520   0.2550 0.3293000 0.4208000 
1 1 1    7    1  100 o   4.9630   0.3455   5.0910   0.4224   4.8360   0.5468 0.2549000 0.6910000 
1 1 1    7    1  101 o   2.8560   0.5376   3.4520   0.6083   2.2590   0.8866 1.193000 1.075000 
1 1 1    7    1  102 o   5.8160   0.2506   5.7150   0.3577   5.9180   0.3512 -0.2039000 0.5013000 
1 1 1    7    1  103 o   10.170   0.1901   10.570   0.2804   9.7640   0.2567 0.8088000 0.3801000 
1 1 1    7    1  104 o   2.9410   0.5225   2.6620   0.8280   3.2190   0.6375 -0.5573000 1.045000 
1 1 1    7    1  105 o   1.5950   0.4817   1.3710   0.6303   1.8190   0.7285 -0.4478000 0.9633000 
1 1 1    7    1  106 o   5.9610   0.2516   5.7060   0.3764   6.2160   0.3339 -0.5100000 0.5032000 
1 1 1    7    1  107 o   1.9920   0.5201   1.9900   0.7320   1.9940   0.7390 -0.4096000E-02 1.040000 
1 1 1    7    1  108 o   5.7830   0.2559   6.0490   0.3463   5.5160   0.3768 0.5330000 0.5117000 
1 1 1    7    1  109 o   9.0210   0.2047   8.8920   0.3062   9.1510   0.2717 -0.2593000 0.4094000 
1 1 1    7    1  110 o   2.1110   0.5383   2.5060   0.7898   1.7150   0.7316 0.7913000 1.077000 
1 1 1    7    1  111 o   5.2180   0.3225   5.4690   0.4405   4.9670   0.4712 0.5020000 0.6450000 
1 1 1    7    1  112 o   2.4700   0.5106   2.0630   0.7409   2.8770   0.7028 -0.8138000 1.021000 
1 1 1    7    1  113 o   2.9590   0.4813   2.8800   0.6872   3.0370   0.6739 -0.1572000 0.9625000 
1 1 1    7    1  114 o   7.2730   0.2422   7.6110   0.2984   6.9340   0.3817 0.6773000 0.4845000 
1 1 1    7    3    0 o   45.890   0.5639   45.890   0.5639   45.890   0.5639 0.000000 0.000000 
1 1 1    7    3    1 o   31.410   0.2410   31.350   0.3931   31.470   0.2789 -0.1256000 0.4820000 
1 1 1    7    3    2 o   6.9200   0.1040   6.6800   0.1169   7.1600   0.1719 -0.4801000 0.2079000 
1 1 1    7    3    3 o   40.960   0.3106   40.580   0.3537   41.340   0.5107 -0.7546000 0.6212000 
1 1 1    7    3    4 o   21.170   0.1383   21.320   0.1963   21.020   0.1948 0.2968000 0.2766000 
1 1 1    7    3    5 f   55.460   0.4142   55.440   0.6755   55.480   0.4794 -0.4106000E-01 0.8284000 
1 1 1    7    3    6 o   54.940   0.4094   54.460   0.6638   55.420   0.4795 -0.9639000 0.8189000 
1 1 1    7    3    7 o   22.600   0.1462   22.780   0.2075   22.420   0.2060 0.3590000 0.2924000 
1 1 1    7    3    8 f   47.490   0.2914   47.680   0.4135   47.300   0.4108 0.3809000 0.5829000 
1 1 1    7    3    9 o   30.340   0.2315   30.510   0.2703   30.160   0.3759 0.3518000 0.4629000 
1 1 1    7    3   10 o   63.720   0.3898   63.690   0.5493   63.740   0.5533 -0.4314000E-01 0.7797000 
1 1 1    7    3   11 o   33.020   0.2085   33.350   0.2938   32.690   0.2961 0.6669000 0.4171000 
1 1 1    7    3   12 o   28.720   0.1673   28.870   0.2568   28.580   0.2144 0.2839000 0.3345000 
1 1 1    7    3   13 o   10.530   0.0822   10.340   0.1177   10.720   0.1149 -0.3813000 0.1644000 
1 1 1    7    3   14 o   55.530   0.3113   55.350   0.4799   55.700   0.3965 -0.3424000 0.6225000 
1 1 1    7    3   15 o   41.950   0.2413   42.020   0.3760   41.870   0.3024 0.1478000 0.4826000 
1 1 1    7    3   16 o   9.6640   0.1123   9.5750   0.1602   9.7530   0.1573 -0.1780000 0.2245000 
1 1 1    7    3   17 o   26.060   0.1616   26.100   0.2076   26.030   0.2477 0.6077000E-01 0.3232000 
1 1 1    7    3   18 o   50.260   0.2867   49.940   0.3614   50.590   0.4451 -0.6567000 0.5734000 
1 1 1    7    3   19 o   9.9320   0.1147   9.9850   0.1644   9.8780   0.1599 0.1068000 0.2294000 
1 1 1    7    3   20 o   17.250   0.1135   17.250   0.1615   17.260   0.1595 -0.2989000E-02 0.2270000 
1 1 1    7    3   21 o   15.730   0.1090   15.620   0.1547   15.840   0.1537 -0.2186000 0.2181000 
1 1 1    7    3   22 o   29.110   0.1599   29.200   0.2272   29.020   0.2251 0.1779000 0.3198000 
1 1 1    7    3   23 o   7.6260   0.1066   7.6010   0.1522   7.6510   0.1492 -0.4947000E-01 0.2131000 
1 1 1    7    3   24 o   10.750   0.1079   10.620   0.1431   10.870   0.1616 -0.2563000 0.2158000 
1 1 1    7    3   25 o   15.350   0.1191   15.240   0.1536   15.450   0.1821 -0.2163000 0.2383000 
1 1 1    7    3   26 o   26.800   0.1663   26.600   0.2119   26.990   0.2565 -0.3858000 0.3327000 
1 1 1    7    3   27 o   14.190   0.1058   14.250   0.1187   14.120   0.1752 0.1231000 0.2116000 
1 1 1    7    3   28 o   11.410   0.0989   11.650   0.1096   11.180   0.1648 0.4712000 0.1979000 
1 1 1    7    3   29 o   21.210   0.1314   21.380   0.1514   21.040   0.2149 0.3368000 0.2629000 
1 1 1    7    3   30 o   10.290   0.0777   10.270   0.1065   10.320   0.1130 -0.5099000E-01 0.1553000 
1 1 1    7    3   31 o   17.020   0.1009   17.030   0.1311   17.010   0.1535 0.1918000E-01 0.2019000 
1 1 1    7    3   32 o   7.2820   0.1175   7.2730   0.1170   7.2920   0.2037 -0.1908000E-01 0.2349000 
1 1 1    7    3   33 o   11.900   0.0989   11.820   0.1465   11.970   0.1330 -0.1521000 0.1979000 
1 1 1    7    3   34 o   14.600   0.0941   14.510   0.1394   14.700   0.1263 -0.1896000 0.1881000 
1 1 1    7    3   35 o   30.480   0.1532   30.450   0.2306   30.510   0.2017 -0.6857000E-01 0.3064000 
1 1 1    7    3   36 o   11.360   0.0930   11.350   0.1431   11.380   0.1189 -0.2919000E-01 0.1860000 
1 1 1    7    3   37 o   15.090   0.1024   14.970   0.1411   15.210   0.1485 -0.2381000 0.2048000 
1 1 1    7    3   38 o   10.150   0.0895   10.200   0.1185   10.100   0.1341 0.9701000E-01 0.1790000 
1 1 1    7    3   39 o   17.080   0.1082   17.190   0.1678   16.970   0.1368 0.2238000 0.2165000 
1 1 1    7    3   40 o   7.7580   0.0958   7.8170   0.1383   7.7000   0.1325 0.1167000 0.1915000 
1 1 1    7    3   41 o   10.840   0.0859   10.880   0.1217   10.810   0.1213 0.7942000E-01 0.1718000 
1 1 1    7    3   42 o   7.9760   0.0889   7.7720   0.1234   8.1800   0.1279 -0.4086000 0.1777000 
1 1 1    7    3   43 o   6.8080   0.0984   6.8520   0.1414   6.7630   0.1369 0.8896000E-01 0.1968000 
1 1 1    7    3   44 o   12.720   0.1028   12.690   0.1610   12.760   0.1278 -0.6959000E-01 0.2055000 
1 1 1    7    3   45 o   9.8230   0.1050   9.9900   0.1654   9.6560   0.1296 0.3339000 0.2101000 
1 1 1    7    3   46 o   16.950   0.0998   16.920   0.1403   16.970   0.1419 -0.4789000E-01 0.1996000 
1 1 1    7    3   47 o   9.5450   0.0921   9.5690   0.1273   9.5200   0.1331 0.4920000E-01 0.1842000 
1 1 1    7    3   48 o   7.2660   0.1181   7.4200   0.1387   7.1130   0.1912 0.3065000 0.2362000 
1 1 1    7    3   49 o   12.810   0.1060   12.880   0.1311   12.740   0.1666 0.1391000 0.2120000 
1 1 1    7    3   50 o   3.7950   0.1870   3.6510   0.2299   3.9390   0.2950 -0.2873000 0.3740000 
1 1 1    7    3   51 o   16.170   0.1001   16.100   0.1404   16.230   0.1428 -0.1291000 0.2002000 
1 1 1    7    3   52 o   12.320   0.0954   12.370   0.1335   12.270   0.1364 0.9627000E-01 0.1908000 
1 1 1    7    3   53 o   13.030   0.0965   13.170   0.1358   12.890   0.1372 0.2785000 0.1930000 
1 1 1    7    3   54 o   18.320   0.1075   18.160   0.1498   18.480   0.1542 -0.3245000 0.2150000 
1 1 1    7    3   55 o   20.720   0.1147   20.710   0.1613   20.720   0.1631 -0.1142000E-01 0.2294000 
1 1 1    7    3   56 f   13.010   0.0993   13.080   0.1398   12.940   0.1410 0.1373000 0.1986000 
1 1 1    7    3   57 o   7.5540   0.1132   7.5530   0.1566   7.5550   0.1636 -0.1580000E-02 0.2265000 
1 1 1    7    3   58 o   7.8620   0.1138   7.8430   0.1613   7.8800   0.1607 -0.3664000E-01 0.2277000 
1 1 1    7    3   59 o   16.420   0.1208   16.420   0.1682   16.420   0.1733 -0.5808000E-02 0.2415000 
1 1 1    7    3   60 o   8.4630   0.1259   8.4350   0.1769   8.4900   0.1791 -0.5483000E-01 0.2518000 
1 1 1    7    3   61 o   9.1640   0.1242   9.1520   0.1546   9.1770   0.1945 -0.2514000E-01 0.2484000 
1 1 1    7    3   62 o   8.0620   0.1213   8.2500   0.1605   7.8750   0.1820 0.3747000 0.2426000 
1 1 1    7    3   63 o   20.750   0.1399   20.760   0.1648   20.730   0.2260 0.3173000E-01 0.2797000 
1 1 1    7    3   64 o   8.3600   0.1325   8.6120   0.1789   8.1090   0.1954 0.5033000 0.2649000 
1 1 1    7    3   65 o   15.140   0.1150   15.100   0.1705   15.170   0.1543 -0.7033000E-01 0.2300000 
1 1 1    7    3   66 o   18.870   0.1263   18.820   0.1915   18.920   0.1649 -0.9284000E-01 0.2527000 
1 1 1    7    3   67 o   30.720   0.1641   30.740   0.2488   30.690   0.2140 0.4129000E-01 0.3282000 
1 1 1    7    3   68 o   15.080   0.1243   15.260   0.1901   14.900   0.1603 0.3642000 0.2487000 
1 1 1    7    3   69 f   19.050   0.1195   19.150   0.1703   18.940   0.1678 0.2113000 0.2391000 
1 1 1    7    3   70 o   7.6700   0.1568   7.8200   0.2357   7.5190   0.2068 0.3015000 0.3135000 
1 1 1    7    3   71 o   8.3100   0.1530   8.2710   0.2387   8.3500   0.1917 -0.7894000E-01 0.3061000 
1 1 1    7    3   72 o   15.330   0.1273   15.260   0.1947   15.410   0.1640 -0.1521000 0.2546000 
1 1 1    7    3   73 o   17.400   0.1193   17.400   0.1676   17.400   0.1699 -0.4374000E-02 0.2387000 
1 1 1    7    3   74 o   10.540   0.1291   10.290   0.1846   10.780   0.1804 -0.4896000 0.2581000 
1 1 1    7    3   75 o   17.120   0.1356   17.190   0.1709   17.060   0.2105 0.1324000 0.2712000 
1 1 1    7    3   76 o   25.740   0.1532   25.760   0.1968   25.730   0.2348 0.3050000E-01 0.3063000 
1 1 1    7    3   77 o   3.4620   0.4070   3.8480   0.4264   3.0770   0.6933 0.7715000 0.8140000 
1 1 1    7    3   78 o   14.260   0.1275   14.220   0.1788   14.300   0.1817 -0.7499000E-01 0.2549000 
1 1 1    7    3   79 o   10.750   0.1435   11.010   0.2036   10.490   0.2023 0.5213000 0.2870000 
1 1 1    7    3   80 o   5.6000   0.2251   5.4650   0.3256   5.7340   0.3110 -0.2689000 0.4503000 
1 1 1    7    3   81 o   9.1890   0.1592   9.0710   0.2232   9.3080   0.2272 -0.2367000 0.3185000 
1 1 1    7    3   82 o   8.1780   0.1752   8.0640   0.2461   8.2920   0.2496 -0.2286000 0.3505000 
1 1 1    7    3   83 o   12.620   0.1398   12.460   0.1976   12.780   0.1978 -0.3178000 0.2796000 
1 1 1    7    3   84 o   7.3680   0.2100   7.3310   0.3139   7.4050   0.2790 -0.7403000E-01 0.4200000 
1 1 1    7    3   85 o   5.6960   0.2529   5.9250   0.3651   5.4680   0.3501 0.4562000 0.5059000 
1 1 1    7    3   86 o   1.3460   0.4409   1.2510   0.5884   1.4410   0.6568 -0.1899000 0.8818000 
1 1 1    7    3   87 o   3.4140   0.4424   3.7130   0.5441   3.1140   0.6978 0.5997000 0.8848000 
1 1 1    7    3   88 o   2.2630   0.5185   2.6230   0.7297   1.9020   0.7367 0.7210000 1.037000 
1 1 1    7    3   89 o   9.5450   0.2034   9.6610   0.2714   9.4300   0.3029 0.2318000 0.4067000 
1 1 1    7    3   90 o   3.9300   0.4477   4.4720   0.5270   3.3870   0.7240 1.085000 0.8955000 
1 1 1    7    3   91 o   1.9090   0.5194   2.2830   0.7915   1.5350   0.6729 0.7480000 1.039000 
1 1 1    7    3   92 o   4.6710   0.3141   4.3670   0.4849   4.9750   0.3994 -0.6089000 0.6282000 
1 1 1    7    3   93 o   6.3230   0.2368   6.2820   0.3333   6.3650   0.3363 -0.8243000E-01 0.4735000 
1 1 1    7    3   94 o   1.6320   0.5018   1.6690   0.7364   1.5950   0.6817 0.7372000E-01 1.004000 
1 1 1    7    3   95 o   3.0910   0.5484   3.8230   0.8032   2.3590   0.7470 1.463000 1.097000 
1 1 1    7    3   96 o   6.7490   0.2948   6.3700   0.4271   7.1290   0.4064 -0.7586000 0.5896000 
1 1 1    7    3   97 o   3.2640   0.5578   2.6140   0.8636   3.9140   0.7063 -1.300000 1.116000 
1 1 1    7    3   98 f   7.5240   0.2593   7.4090   0.3522   7.6390   0.3807 -0.2299000 0.5186000 
1 1 1    7    3   99 o   2.5230   0.4981   3.2070   0.6432   1.8390   0.7608 1.368000 0.9962000 
1 1 1    7    3  100 o   3.7020   0.4012   3.8820   0.5419   3.5220   0.5917 0.3594000 0.8024000 
1 1 1    7    3  101 o   2.7510   0.5328   2.2650   0.7517   3.2370   0.7551 -0.9728000 1.066000 
1 1 1    7    3  102 o   2.7950   0.5525   2.3920   0.7557   3.1990   0.8063 -0.8068000 1.105000 
1 1 1    7    3  103 o   1.9640   0.5308   2.2330   0.7658   1.6950   0.7352 0.5386000 1.062000 
1 1 1    7    3  104 o   2.5130   0.5035   3.1480   0.6706   1.8790   0.7513 1.269000 1.007000 
1 1 1    7    3  105 o   4.2000   0.3664   4.5880   0.4673   3.8110   0.5646 0.7763000 0.7328000 
1 1 1    7    3  106 o   3.4790   0.4956   3.1010   0.8217   3.8570   0.5543 -0.7562000 0.9912000 
1 1 1    7    3  107 o   2.7510   0.5496   3.2330   0.7950   2.2700   0.7592 0.9627000 1.099000 
1 1 1    7    3  108 o   2.5880   0.5452   2.7160   0.7916   2.4610   0.7498 0.2557000 1.090000 
1 1 1    7    3  109 o   2.6470   0.5374   2.8090   0.7768   2.4860   0.7428 0.3229000 1.075000 
1 1 1    7    3  110 o   1.8890   0.5229   2.0570   0.7567   1.7220   0.7219 0.3353000 1.046000 
1 1 1    7    3  111 o   4.4600   0.3714   4.6270   0.4844   4.2930   0.5631 0.3342000 0.7428000 
1 1 1    7    3  112 o   4.8900   0.3186   5.0740   0.4589   4.7060   0.4422 0.3684000 0.6372000 
1 1 1    7    3  113 o   8.3520   0.2264   8.7340   0.2924   7.9710   0.3457 0.7630000 0.4527000 
1 1 1    7    5    0 o   22.520   0.3011   22.520   0.3011   22.520   0.3011 0.000000 0.000000 
1 1 1    7    5    1 o   1.2760   0.3074   0.9955   0.4476   1.5560   0.4213 -0.5604000 0.6147000 
1 1 1    7    5    2 o   30.360   0.2386   30.340   0.3885   30.380   0.2769 -0.3821000E-01 0.4771000 
1 1 1    7    5    3 o   34.490   0.2698   34.280   0.3080   34.710   0.4430 -0.4330000 0.5396000 
1 1 1    7    5    4 o   50.460   0.3828   50.530   0.4418   50.390   0.6253 0.1358000 0.7656000 
1 1 1    7    5    5 o   40.520   0.2542   40.290   0.3569   40.740   0.3620 -0.4503000 0.5083000 
1 1 1    7    5    6 o   9.1320   0.1358   9.0460   0.1453   9.2180   0.2295 -0.1720000 0.2716000 
1 1 1    7    5    7 o   19.360   0.1711   19.050   0.1916   19.660   0.2836 -0.6109000 0.3423000 
1 1 1    7    5    8 o   63.930   0.3920   64.190   0.5563   63.680   0.5524 0.5079000 0.7840000 
1 1 1    7    5    9 f   25.740   0.2092   26.220   0.2445   25.250   0.3394 0.9672000 0.4183000 
1 1 1    7    5   10 o   26.840   0.1767   26.510   0.2466   27.170   0.2531 -0.6596000 0.3534000 
1 1 1    7    5   11 o   28.330   0.1850   28.180   0.2597   28.480   0.2635 -0.2974000 0.3700000 
1 1 1    7    5   12 o   19.890   0.1408   19.880   0.1978   19.900   0.2004 -0.1879000E-01 0.2816000 
1 1 1    7    5   13 o   28.890   0.1880   29.000   0.2664   28.780   0.2653 0.2207000 0.3760000 
1 1 1    7    5   14 o   10.610   0.1025   10.560   0.1373   10.660   0.1523 -0.9582000E-01 0.2051000 
1 1 1    7    5   15 o   28.120   0.1705   28.120   0.2200   28.120   0.2605 0.2455000E-02 0.3410000 
1 1 1    7    5   16 o   34.450   0.2196   34.420   0.3103   34.470   0.3109 -0.4914000E-01 0.4393000 
1 1 1    7    5   17 o   15.030   0.1476   15.340   0.1726   14.730   0.2396 0.6168000 0.2953000 
1 1 1    7    5   18 o   27.770   0.2117   27.990   0.2197   27.550   0.3620 0.4491000 0.4235000 
1 1 1    7    5   19 o   37.310   0.2763   36.830   0.2759   37.800   0.4787 -0.9733000 0.5525000 
1 1 1    7    5   20 o   8.2970   0.1095   8.2880   0.1485   8.3070   0.1610 -0.1865000E-01 0.2191000 
1 1 1    7    5   21 o   9.5850   0.1089   9.6580   0.1462   9.5130   0.1614 0.1453000 0.2178000 
1 1 1    7    5   22 o   37.690   0.2008   37.470   0.2802   37.910   0.2878 -0.4408000 0.4017000 
1 1 1    7    5   23 o   24.390   0.1629   24.260   0.2505   24.510   0.2082 -0.2475000 0.3257000 
1 1 1    7    5   24 o   12.160   0.1327   12.220   0.1925   12.100   0.1828 0.1125000 0.2654000 
1 1 1    7    5   25 o   3.4490   0.2376   3.2920   0.3874   3.6070   0.2751 -0.3149000 0.4752000 
1 1 1    7    5   26 o   12.750   0.1281   12.690   0.1970   12.810   0.1640 -0.1260000 0.2563000 
1 1 1    7    5   27 o   24.110   0.1777   24.240   0.2520   23.970   0.2506 0.2712000 0.3554000 
1 1 1    7    5   28 o   24.230   0.2257   24.520   0.3745   23.940   0.2520 0.5853000 0.4514000 
1 1 1    7    5   29 o   18.750   0.2019   18.920   0.3381   18.590   0.2206 0.3348000 0.4037000 
1 1 1    7    5   30 o   7.3910   0.1233   7.0200   0.1698   7.7620   0.1789 -0.7414000 0.2467000 
1 1 1    7    5   31 o   10.180   0.1119   10.010   0.1492   10.350   0.1669 -0.3344000 0.2238000 
1 1 1    7    5   32 o   13.690   0.1110   13.620   0.1459   13.760   0.1673 -0.1356000 0.2220000 
1 1 1    7    5   33 o   19.210   0.1256   19.240   0.1706   19.180   0.1845 0.5744000E-01 0.2513000 
1 1 1    7    5   34 o   16.570   0.1397   16.830   0.1595   16.320   0.2294 0.5101000 0.2794000 
1 1 1    7    5   35 o   26.610   0.1683   26.600   0.1876   26.630   0.2794 -0.3034000E-01 0.3366000 
1 1 1    7    5   36 o   4.0200   0.1755   3.9250   0.1880   4.1150   0.2965 -0.1899000 0.3510000 
1 1 1    7    5   37 o   19.210   0.1208   19.160   0.1536   19.260   0.1864 -0.1031000 0.2415000 
1 1 1    7    5   38 o   6.1170   0.1301   6.0950   0.1463   6.1390   0.2151 -0.4415000E-01 0.2601000 
1 1 1    7    5   39 o   15.470   0.1118   15.540   0.1402   15.400   0.1742 0.1444000 0.2236000 
1 1 1    7    5   40 o   3.6480   0.1909   3.5140   0.2203   3.7810   0.3119 -0.2672000 0.3819000 
1 1 1    7    5   41 o   3.2770   0.2100   3.1270   0.2435   3.4270   0.3422 -0.2993000 0.4200000 
1 1 1    7    5   42 o   2.3240   0.3579   1.7620   0.5806   2.8870   0.4185 -1.125000 0.7157000 
1 1 1    7    5   43 o   18.410   0.1323   18.320   0.1876   18.500   0.1865 -0.1782000 0.2645000 
1 1 1    7    5   44 o   14.880   0.1263   14.900   0.1795   14.870   0.1776 0.2634000E-01 0.2525000 
1 1 1    7    5   45 o   10.530   0.1125   10.570   0.1345   10.490   0.1804 0.8053000E-01 0.2250000 
1 1 1    7    5   46 o   6.2790   0.1199   6.3730   0.1559   6.1860   0.1823 0.1862000 0.2399000 
1 1 1    7    5   47 o   12.850   0.1138   12.920   0.1389   12.790   0.1803 0.1307000 0.2276000 
1 1 1    7    5   48 o   14.320   0.1154   14.170   0.1413   14.460   0.1825 -0.2845000 0.2308000 
1 1 1    7    5   49 o   2.8390   0.2720   2.8370   0.3103   2.8400   0.4468 -0.3386000E-02 0.5440000 
1 1 1    7    5   50 o   24.510   0.1293   24.540   0.1812   24.480   0.1845 0.5849000E-01 0.2586000 
1 1 1    7    5   51 o   11.340   0.1115   11.460   0.1612   11.210   0.1542 0.2562000 0.2231000 
1 1 1    7    5   52 o   22.950   0.1250   22.960   0.1747   22.940   0.1788 0.2155000E-01 0.2500000 
1 1 1    7    5   53 o   7.8300   0.1195   7.8870   0.1579   7.7730   0.1794 0.1140000 0.2390000 
1 1 1    7    5   54 o   7.3290   0.1259   7.3880   0.1658   7.2690   0.1896 0.1195000 0.2518000 
1 1 1    7    5   55 o   29.730   0.1579   29.870   0.2090   29.590   0.2368 0.2812000 0.3158000 
1 1 1    7    5   56 o   26.350   0.1554   26.470   0.2211   26.240   0.2184 0.2354000 0.3108000 
1 1 1    7    5   57 o   4.7550   0.2015   4.3550   0.2750   5.1550   0.2947 -0.7995000 0.4031000 
1 1 1    7    5   58 o   9.6510   0.1324   9.6040   0.1762   9.6990   0.1976 -0.9498000E-01 0.2648000 
1 1 1    7    5   59 o   8.8390   0.1329   8.5810   0.1627   9.0970   0.2101 -0.5166000 0.2658000 
1 1 1    7    5   60 o   23.160   0.1377   23.340   0.2064   22.970   0.1825 0.3700000 0.2755000 
1 1 1    7    5   61 o   22.520   0.1464   22.320   0.2021   22.720   0.2119 -0.4042000 0.2928000 
1 1 1    7    5   62 o   9.5820   0.1460   9.4440   0.2102   9.7190   0.2026 -0.2750000 0.2919000 
1 1 1    7    5   63 o   6.7390   0.1482   6.8100   0.2095   6.6690   0.2098 0.1409000 0.2965000 
1 1 1    7    5   64 o   13.910   0.1187   13.870   0.1710   13.960   0.1647 -0.8683000E-01 0.2374000 
1 1 1    7    5   65 o   10.290   0.1219   10.340   0.1653   10.240   0.1791 0.9325000E-01 0.2437000 
1 1 1    7    5   66 o   11.390   0.1204   11.460   0.1673   11.320   0.1731 0.1392000 0.2408000 
1 1 1    7    5   67 o   8.3990   0.1378   8.3280   0.1879   8.4690   0.2016 -0.1416000 0.2756000 
1 1 1    7    5   68 o   6.3950   0.1647   5.8250   0.2378   6.9660   0.2279 -1.141000 0.3294000 
1 1 1    7    5   69 o   7.0900   0.1589   7.2240   0.2150   6.9550   0.2341 0.2691000 0.3179000 
1 1 1    7    5   70 o   20.700   0.1269   20.710   0.1784   20.690   0.1806 0.1886000E-01 0.2538000 
1 1 1    7    5   71 o   13.630   0.1400   13.660   0.2137   13.600   0.1810 0.6060000E-01 0.2801000 
1 1 1    7    5   72 o   13.560   0.1421   13.390   0.2172   13.740   0.1834 -0.3462000 0.2842000 
1 1 1    7    5   73 o   17.590   0.1270   17.430   0.1767   17.750   0.1824 -0.3210000 0.2539000 
1 1 1    7    5   74 o   16.210   0.1275   16.010   0.1787   16.410   0.1818 -0.4047000 0.2549000 
1 1 1    7    5   75 o   13.870   0.1452   13.800   0.1828   13.930   0.2256 -0.1265000 0.2904000 
1 1 1    7    5   76 o   13.400   0.1492   13.320   0.1841   13.470   0.2349 -0.1514000 0.2984000 
1 1 1    7    5   77 o   12.110   0.1558   12.000   0.1897   12.210   0.2472 -0.2166000 0.3116000 
1 1 1    7    5   78 o   12.740   0.1386   12.700   0.1879   12.770   0.2038 -0.7319000E-01 0.2772000 
1 1 1    7    5   79 o   9.2190   0.1675   9.4610   0.2210   8.9780   0.2518 0.4833000 0.3351000 
1 1 1    7    5   80 o   6.3170   0.2588   6.3850   0.3026   6.2490   0.4200 0.1362000 0.5176000 
1 1 1    7    5   81 o   10.980   0.1530   10.970   0.2103   10.990   0.2221 -0.1180000E-01 0.3059000 
1 1 1    7    5   82 o   5.6760   0.2689   5.8910   0.3800   5.4620   0.3805 0.4291000 0.5378000 
1 1 1    7    5   83 o   5.4310   0.3070   5.5360   0.4054   5.3270   0.4612 0.2083000 0.6140000 
1 1 1    7    5   84 o   12.180   0.1679   12.260   0.2154   12.100   0.2575 0.1604000 0.3357000 
1 1 1    7    5   85 f   7.3490   0.2509   7.2650   0.3100   7.4340   0.3946 -0.1689000 0.5018000 
1 1 1    7    5   86 o   9.0970   0.2188   8.7830   0.2820   9.4110   0.3346 -0.6278000 0.4376000 
1 1 1    7    5   87 o   6.9160   0.2485   6.9060   0.3199   6.9250   0.3805 -0.1966000E-01 0.4971000 
1 1 1    7    5   88 o   13.750   0.1637   13.770   0.2065   13.740   0.2541 0.2961000E-01 0.3274000 
1 1 1    7    5   89 o   3.0970   0.5028   2.6030   0.7968   3.5900   0.6136 -0.9873000 1.006000 
1 1 1    7    5   90 o   5.3410   0.3633   4.8210   0.6188   5.8610   0.3807 -1.040000 0.7266000 
1 1 1    7    5   91 o   10.590   0.1939   10.510   0.2990   10.680   0.2469 -0.1749000 0.3878000 
1 1 1    7    5   92 o   5.1160   0.3305   4.8690   0.5187   5.3640   0.4098 -0.4954000 0.6611000 
1 1 1    7    5   93 o   10.910   0.1742   10.780   0.2454   11.030   0.2473 -0.2488000 0.3483000 
1 1 1    7    5   94 o   3.4060   0.5021   3.6630   0.5888   3.1500   0.8135 0.5124000 1.004000 
1 1 1    7    5   95 f   5.3830   0.3234   4.9740   0.4281   5.7920   0.4848 -0.8180000 0.6468000 
1 1 1    7    5   96 o   3.0380   0.4933   3.7420   0.5801   2.3330   0.7981 1.409000 0.9867000 
1 1 1    7    5   97 o   3.7630   0.4761   3.7670   0.7332   3.7590   0.6075 0.7821000E-02 0.9522000 
1 1 1    7    5   98 o   5.9610   0.2828   5.9800   0.4257   5.9410   0.3725 0.3878000E-01 0.5657000 
1 1 1    7    5   99 o   7.2120   0.2303   7.5500   0.3199   6.8740   0.3315 0.6757000 0.4607000 
1 1 1    7    5  100 o   1.7440   0.5173   1.8640   0.7611   1.6240   0.7007 0.2398000 1.035000 
1 1 1    7    5  101 o   9.5410   0.1999   9.7710   0.2580   9.3100   0.3054 0.4603000 0.3998000 
1 1 1    7    5  102 o   3.4640   0.5519   3.7470   0.5637   3.1810   0.9490 0.5667000 1.104000 
1 1 1    7    5  103 o   4.3330   0.4826   4.6490   0.4628   4.0170   0.8471 0.6315000 0.9652000 
1 1 1    7    5  104 o   2.1100   0.5291   1.9130   0.7397   2.3080   0.7568 -0.3944000 1.058000 
1 1 1    7    5  105 o   5.5140   0.2839   5.5500   0.3939   5.4780   0.4090 0.7254000E-01 0.5678000 
1 1 1    7    5  106 o   1.4290   0.4590   1.3970   0.6423   1.4610   0.6558 -0.6341000E-01 0.9180000 
1 1 1    7    5  107 o   2.0100   0.5501   2.0430   0.7832   1.9780   0.7726 0.6539000E-01 1.100000 
1 1 1    7    5  108 o   2.3700   0.5534   2.2140   0.8007   2.5260   0.7643 -0.3123000 1.107000 
1 1 1    7    5  109 o   1.7160   0.5178   1.6760   0.7419   1.7550   0.7224 -0.7840000E-01 1.036000 
1 1 1    7    5  110 o   3.9260   0.4179   3.6260   0.5996   4.2260   0.5824 -0.6002000 0.8359000 
1 1 1    7    5  111 o   7.2560   0.2891   7.4280   0.3254   7.0840   0.4779 0.3439000 0.5782000 
1 1 1    7    5  112 o   3.3770   0.5562   3.4190   0.6447   3.3340   0.9066 0.8480000E-01 1.112000 
1 1 1    7    7    0 o   30.160   0.4093   30.160   0.4093   30.160   0.4093 0.000000 0.000000 
1 1 1    7    7    1 o   15.540   0.1722   15.510   0.2838   15.560   0.1952 -0.5102000E-01 0.3445000 
1 1 1    7    7    2 o   20.610   0.1933   20.510   0.3165   20.720   0.2220 -0.2069000 0.3866000 
1 1 1    7    7    3 o   28.890   0.1961   29.160   0.2796   28.620   0.2752 0.5427000 0.3923000 
1 1 1    7    7    4 o   18.470   0.2077   18.290   0.2841   18.650   0.3031 -0.3543000 0.4154000 
1 1 1    7    7    5 o   34.560   0.2756   34.490   0.4482   34.630   0.3210 -0.1390000 0.5512000 
1 1 1    7    7    6 o   17.530   0.1812   17.600   0.2030   17.460   0.3003 0.1457000 0.3625000 
1 1 1    7    7    7 o   22.200   0.2296   22.200   0.2296  ?   ?       ?      ? 
1 1 1    7    7    8 o   12.270   0.1548   12.110   0.1830   12.440   0.2496 -0.3276000 0.3095000 
1 1 1    7    7    9 o   17.000   0.1680   17.090   0.2004   16.900   0.2697 0.1921000 0.3360000 
1 1 1    7    7   10 o   33.920   0.2727   33.540   0.3128   34.300   0.4468 -0.7677000 0.5454000 
1 1 1    7    7   11 o   13.420   0.1327   13.550   0.1872   13.300   0.1881 0.2533000 0.2654000 
1 1 1    7    7   12 o   18.190   0.1469   17.980   0.2071   18.410   0.2084 -0.4313000 0.2938000 
1 1 1    7    7   13 o   20.400   0.1448   20.300   0.1891   20.490   0.2194 -0.1834000 0.2896000 
1 1 1    7    7   14 f   14.220   0.1267   14.180   0.1667   14.260   0.1909 -0.8080000E-01 0.2534000 
1 1 1    7    7   15 o   8.5370   0.1307   8.5980   0.1777   8.4770   0.1917 0.1213000 0.2614000 
1 1 1    7    7   16 f   23.010   0.1556   23.030   0.2039   23.000   0.2349 0.2526000E-01 0.3111000 
1 1 1    7    7   17 o   21.720   0.1847   21.650   0.1961   21.800   0.3130 -0.1484000 0.3693000 
1 1 1    7    7   18 o   14.960   0.1558   15.160   0.1729   14.760   0.2593 0.4087000 0.3116000 
1 1 1    7    7   19 o   3.0150   0.2961   2.9860   0.4066   3.0450   0.4306 -0.5887000E-01 0.5922000 
1 1 1    7    7   20 o   5.2110   0.1853   5.2710   0.2560   5.1510   0.2680 0.1204000 0.3707000 
1 1 1    7    7   21 o   18.100   0.1467   17.880   0.1824   18.330   0.2298 -0.4515000 0.2934000 
1 1 1    7    7   22 o   8.0930   0.1478   8.0330   0.1949   8.1520   0.2221 -0.1196000 0.2955000 
1 1 1    7    7   23 o   20.220   0.1532   20.080   0.1925   20.360   0.2383 -0.2826000 0.3064000 
1 1 1    7    7   24 o   13.510   0.1370   13.520   0.1739   13.490   0.2117 0.3724000E-01 0.2739000 
1 1 1    7    7   25 o   26.330   0.2499   25.990   0.4145   26.670   0.2792 -0.6773000 0.4997000 
1 1 1    7    7   26 o   7.0430   0.2623   7.2730   0.4627   6.8130   0.2474 0.4603000 0.5247000 
1 1 1    7    7   27 o   12.150   0.2142   12.590   0.3708   11.710   0.2144 0.8815000 0.4283000 
1 1 1    7    7   28 o   28.000   0.2051   27.900   0.2892   28.100   0.2909 -0.1956000 0.4102000 
1 1 1    7    7   29 o   9.6750   0.1614   9.4960   0.2339   9.8540   0.2225 -0.3577000 0.3229000 
1 1 1    7    7   30 o   13.270   0.1701   13.220   0.2233   13.330   0.2567 -0.1079000 0.3402000 
1 1 1    7    7   31 o   3.1990   0.3723   3.0240   0.4791   3.3750   0.5700 -0.3509000 0.7446000 
1 1 1    7    7   32 o   7.7560   0.1625   7.6480   0.2524   7.8650   0.2047 -0.2168000 0.3249000 
1 1 1    7    7   33 o   19.560   0.1562   19.610   0.2412   19.510   0.1984 0.1028000 0.3123000 
1 1 1    7    7   34 o   11.840   0.1740   11.750   0.2950   11.940   0.1847 -0.1884000 0.3480000 
1 1 1    7    7   35 o   15.250   0.1480   15.420   0.2307   15.080   0.1855 0.3407000 0.2960000 
1 1 1    7    7   36 o   9.9810   0.1556   9.9500   0.2455   10.010   0.1913 -0.6221000E-01 0.3113000 
1 1 1    7    7   37 o   1.8860   0.4403   2.0670   0.6625   1.7040   0.5803 0.3628000 0.8807000 
1 1 1    7    7   38 o   19.820   0.1596   19.730   0.2469   19.910   0.2021 -0.1826000 0.3191000 
1 1 1    7    7   39 o   8.9140   0.1332   8.9720   0.1762   8.8560   0.1999 0.1164000 0.2665000 
1 1 1    7    7   40 o   17.750   0.1440   17.820   0.1818   17.680   0.2234 0.1424000 0.2880000 
1 1 1    7    7   41 o   16.010   0.1320   15.720   0.1774   16.300   0.1956 -0.5874000 0.2641000 
1 1 1    7    7   42 o   10.900   0.1302   10.870   0.1748   10.940   0.1930 -0.7355000E-01 0.2604000 
1 1 1    7    7   43 o   17.940   0.1345   17.730   0.1826   18.150   0.1976 -0.4277000 0.2690000 
1 1 1    7    7   44 o   14.710   0.1306   14.580   0.1754   14.840   0.1936 -0.2591000 0.2613000 
1 1 1    7    7   45 o   20.700   0.1552   20.820   0.1967   20.590   0.2400 0.2339000 0.3103000 
1 1 1    7    7   46 o   27.860   0.1832   28.140   0.2334   27.580   0.2823 0.5638000 0.3663000 
1 1 1    7    7   47 o   7.2240   0.1655   7.0730   0.2139   7.3750   0.2526 -0.3019000 0.3310000 
1 1 1    7    7   48 o   14.060   0.1346   14.140   0.1584   13.980   0.2176 0.1633000 0.2691000 
1 1 1    7    7   49 o   19.860   0.1348   19.950   0.1737   19.770   0.2063 0.1862000 0.2697000 
1 1 1    7    7   50 o   14.990   0.1275   14.870   0.1623   15.120   0.1965 -0.2452000 0.2549000 
1 1 1    7    7   51 o   4.4190   0.2186   4.4180   0.2697   4.4210   0.3441 -0.2518000E-02 0.4371000 
1 1 1    7    7   52 o   10.500   0.1396   10.410   0.1816   10.600   0.2120 -0.1843000 0.2792000 
1 1 1    7    7   53 o   14.500   0.1464   14.640   0.2114   14.360   0.2025 0.2815000 0.2927000 
1 1 1    7    7   54 o   14.750   0.1653   14.890   0.2132   14.600   0.2528 0.2885000 0.3307000 
1 1 1    7    7   55 o   5.3590   0.2252   5.2920   0.2376   5.4260   0.3827 -0.1336000 0.4505000 
1 1 1    7    7   56 o   10.880   0.1560   11.020   0.1633   10.750   0.2659 0.2768000 0.3121000 
1 1 1    7    7   57 o   10.110   0.1373   10.270   0.1690   9.9520   0.2164 0.3165000 0.2746000 
1 1 1    7    7   58 o   22.780   0.1702   22.710   0.1844   22.850   0.2861 -0.1423000 0.3404000 
1 1 1    7    7   59 o   14.990   0.1645   14.980   0.1810   15.000   0.2748 -0.1312000E-01 0.3290000 
1 1 1    7    7   60 o   16.030   0.1490   15.980   0.1828   16.090   0.2353 -0.1163000 0.2979000 
1 1 1    7    7   61 o   20.040   0.1451   19.860   0.1956   20.210   0.2145 -0.3533000 0.2903000 
1 1 1    7    7   62 o   4.1800   0.2725   4.2480   0.3065   4.1130   0.4507 0.1350000 0.5450000 
1 1 1    7    7   63 o   14.160   0.1350   14.210   0.1682   14.120   0.2112 0.9011000E-01 0.2700000 
1 1 1    7    7   64 o   11.850   0.1417   11.640   0.1735   12.060   0.2241 -0.4154000 0.2834000 
1 1 1    7    7   65 o   10.030   0.1354   10.190   0.1824   9.8670   0.2002 0.3199000 0.2708000 
1 1 1    7    7   66 o   19.830   0.1300   19.790   0.1799   19.880   0.1876 -0.8536000E-01 0.2599000 
1 1 1    7    7   67 o   10.630   0.1349   10.650   0.1839   10.610   0.1974 0.3933000E-01 0.2698000 
1 1 1    7    7   68 o   20.370   0.1315   20.410   0.1820   20.340   0.1899 0.6853000E-01 0.2630000 
1 1 1    7    7   69 o   16.400   0.1460   16.570   0.2234   16.220   0.1882 0.3463000 0.2921000 
1 1 1    7    7   70 o   15.440   0.1472   15.370   0.2251   15.500   0.1899 -0.1293000 0.2945000 
1 1 1    7    7   71 o   16.050   0.1492   16.070   0.2288   16.030   0.1915 0.4468000E-01 0.2983000 
1 1 1    7    7   72 o   6.1840   0.2397   5.8790   0.3181   6.4880   0.3587 -0.6083000 0.4794000 
1 1 1    7    7   73 f   1.6260   0.4462   1.9890   0.6715   1.2630   0.5879 0.7258000 0.8925000 
1 1 1    7    7   74 f   9.2820   0.1805   9.3640   0.2168   9.2000   0.2887 0.1647000 0.3610000 
1 1 1    7    7   75 o   3.5120   0.4267   3.1710   0.5599   3.8540   0.6440 -0.6826000 0.8534000 
1 1 1    7    7   76 o   6.6730   0.2200   6.6820   0.2850   6.6650   0.3352 0.1680000E-01 0.4400000 
1 1 1    7    7   77 o   15.410   0.1404   15.280   0.1932   15.540   0.2037 -0.2610000 0.2807000 
1 1 1    7    7   78 o   2.4980   0.5129   2.4780   0.6971   2.5180   0.7527 -0.3915000E-01 1.026000 
1 1 1    7    7   79 o   9.0210   0.1982   8.9100   0.2704   9.1320   0.2899 -0.2222000 0.3964000 
1 1 1    7    7   80 o   8.7330   0.2281   9.1080   0.2635   8.3570   0.3725 0.7508000 0.4563000 
1 1 1    7    7   81 o   6.8090   0.2460   7.1020   0.3193   6.5160   0.3743 0.5857000 0.4920000 
1 1 1    7    7   82 o   15.760   0.1533   15.580   0.2199   15.930   0.2135 -0.3481000 0.3065000 
1 1 1    7    7   83 o   9.8920   0.2026   9.8620   0.2645   9.9220   0.3069 -0.5955000E-01 0.4051000 
1 1 1    7    7   84 o   2.5440   0.5687   1.4920   0.6792   3.5960   0.9124 -2.103000 1.137000 
1 1 1    7    7   85 o   6.8510   0.2754   7.1120   0.3533   6.5910   0.4225 0.5207000 0.5508000 
1 1 1    7    7   86 o   3.4170   0.4746   2.4330   0.7951   4.4020   0.5185 -1.970000 0.9492000 
1 1 1    7    7   87 f   4.8450   0.3365   5.0030   0.4629   4.6870   0.4885 0.3159000 0.6730000 
1 1 1    7    7   88 o   11.320   0.2184   11.050   0.3576   11.600   0.2510 -0.5490000 0.4369000 
1 1 1    7    7   89 o   7.2730   0.2983   7.0740   0.4920   7.4730   0.3376 -0.3994000 0.5967000 
1 1 1    7    7   90 o   8.2850   0.2089   8.4510   0.2932   8.1200   0.2978 0.3307000 0.4179000 
1 1 1    7    7   91 o   11.390   0.1903   11.340   0.2322   11.450   0.3016 -0.1137000 0.3806000 
1 1 1    7    7   92 o   13.080   0.1777   13.170   0.2231   12.990   0.2768 0.1766000 0.3555000 
1 1 1    7    7   93 o   5.8710   0.2776   5.9500   0.3640   5.7920   0.4193 0.1579000 0.5552000 
1 1 1    7    7   94 o   3.3360   0.4651   3.8050   0.5325   2.8660   0.7628 0.9391000 0.9302000 
1 1 1    7    7   95 o   6.0580   0.2714   6.4190   0.3397   5.6970   0.4235 0.7216000 0.5429000 
1 1 1    7    7   96 o   3.2210   0.4869   3.1890   0.6638   3.2530   0.7125 -0.6389000E-01 0.9738000 
1 1 1    7    7   97 o   4.3860   0.4039   4.2990   0.6261   4.4720   0.5105 -0.1729000 0.8078000 
1 1 1    7    7   98 o   3.1870   0.5383   2.9610   0.8256   3.4140   0.6908 -0.4530000 1.077000 
1 1 1    7    7   99 o   5.4210   0.2875   5.1230   0.4197   5.7190   0.3932 -0.5966000 0.5751000 
1 1 1    7    7  100 o   5.2200   0.2939   5.1760   0.4094   5.2640   0.4218 -0.8871000E-01 0.5878000 
1 1 1    7    7  101 o   4.2450   0.3956   4.1450   0.5012   4.3450   0.6122 -0.2001000 0.7912000 
1 1 1    7    7  102 o   1.7860   0.4895   1.0810   0.5312   2.4920   0.8223 -1.411000 0.9789000 
1 1 1    7    7  103 o   3.4700   0.5038   3.9790   0.5908   2.9610   0.8164 1.019000 1.008000 
1 1 1    7    7  104 o   8.9910   0.2023   9.3170   0.2885   8.6640   0.2837 0.6534000 0.4046000 
1 1 1    7    7  105 o   2.6340   0.5670   2.6900   0.7819   2.5780   0.8214 0.1117000 1.134000 
1 1 1    7    7  106 f   4.8070   0.3330   4.8430   0.4340   4.7710   0.5052 0.7197000E-01 0.6660000 
1 1 1    7    7  107 o   2.5680   0.5471   2.7460   0.7409   2.3910   0.8052 0.3551000 1.094000 
1 1 1    7    7  108 o   6.5540   0.2651   6.6110   0.3488   6.4970   0.3993 0.1135000 0.5302000 
1 1 1    7    7  109 f   2.6540   0.6180   2.4710   0.7656   2.8360   0.9703 -0.3642000 1.236000 
1 1 1    7    7  110 o   3.4730   0.5826   3.1090   0.7227   3.8370   0.9139 -0.7280000 1.165000 
1 1 1    7    7  111 o   3.1810   0.5007   3.5150   0.6870   2.8470   0.7287 0.6677000 1.001000 
1 1 1    7    9    0 o   11.500   0.2194   11.500   0.2194   11.500   0.2194 0.000000 0.000000 
1 1 1    7    9    1 o   24.080   0.1831   24.070   0.2595   24.090   0.2583 -0.2738000E-01 0.3661000 
1 1 1    7    9    2 o   15.920   0.1553   15.860   0.2206   15.980   0.2187 -0.1279000 0.3107000 
1 1 1    7    9    3 o   17.590   0.1603   17.620   0.2260   17.570   0.2275 0.5038000E-01 0.3206000 
1 1 1    7    9    4 o   9.2440   0.1649   9.5280   0.2365   8.9610   0.2300 0.5662000 0.3298000 
1 1 1    7    9    5 o   27.650   0.2001   27.900   0.2850   27.390   0.2808 0.5101000 0.4001000 
1 1 1    7    9    6 o   31.550   0.2190   31.350   0.3088   31.750   0.3107 -0.3976000 0.4380000 
1 1 1    7    9    7 o   8.9290   0.1933   8.8540   0.3161   9.0030   0.2225 -0.1496000 0.3865000 
1 1 1    7    9    8 o   12.820   0.1898   12.720   0.3107   12.920   0.2179 -0.1996000 0.3795000 
1 1 1    7    9    9 o   14.730   0.1561   14.780   0.2255   14.690   0.2160 0.9518000E-01 0.3123000 
1 1 1    7    9   10 o   10.610   0.2039   10.440   0.2214   10.770   0.3424 -0.3373000 0.4077000 
1 1 1    7    9   11 o  10.0000   0.2056   10.180   0.2002   9.8260   0.3591 0.3558000 0.4111000 
1 1 1    7    9   12 o   16.800   0.1490   16.920   0.1960   16.680   0.2244 0.2320000 0.2979000 
1 1 1    7    9   13 o   10.310   0.1513   10.340   0.2030   10.280   0.2245 0.6332000E-01 0.3026000 
1 1 1    7    9   14 o   8.9460   0.1625   9.0260   0.2154   8.8670   0.2433 0.1583000 0.3249000 
1 1 1    7    9   15 o   20.670   0.1615   20.950   0.2154   20.380   0.2407 0.5772000 0.3230000 
1 1 1    7    9   16 o   6.5630   0.2120   6.3880   0.3353   6.7370   0.2596 -0.3495000 0.4240000 
1 1 1    7    9   17 o   14.020   0.1909   13.960   0.2520   14.080   0.2867 -0.1159000 0.3817000 
1 1 1    7    9   18 o   14.930   0.2157   14.680   0.3196   15.180   0.2898 -0.4996000 0.4315000 
1 1 1    7    9   19 o   13.280   0.2483   13.370   0.4056   13.200   0.2866 0.1701000 0.4967000 
1 1 1    7    9   20 o   3.7760   0.4906   3.7420   0.8618   3.8110   0.4693 -0.6811000E-01 0.9813000 
1 1 1    7    9   21 o   1.9110   0.4660   1.6440   0.6793   2.1790   0.6382 -0.5350000 0.9320000 
1 1 1    7    9   22 o   22.530   0.2254   22.530   0.3618   22.520   0.2688 0.1631000E-01 0.4507000 
1 1 1    7    9   23 o   5.6640   0.2711   5.6520   0.4378   5.6760   0.3199 -0.2372000E-01 0.5422000 
1 1 1    7    9   24 o   10.290   0.2854   10.140   0.2719   10.440   0.5018 -0.3028000 0.5707000 
1 1 1    7    9   25 o   17.970   0.2512   17.660   0.2573   18.270   0.4315 -0.6145000 0.5024000 
1 1 1    7    9   26 o   5.2520   0.5084   6.0330   0.3569   4.4710   0.9522 1.562000 1.017000 
1 1 1    7    9   27 o   12.330   0.1776   12.140   0.2596   12.510   0.2425 -0.3630000 0.3553000 
1 1 1    7    9   28 o   12.280   0.1945   11.980   0.2692   12.570   0.2809 -0.5923000 0.3891000 
1 1 1    7    9   29 o   9.1690   0.2063   9.7000   0.2851   8.6380   0.2984 1.062000 0.4127000 
1 1 1    7    9   30 o   16.330   0.1985   16.340   0.2621   16.320   0.2982 0.2302000E-01 0.3971000 
1 1 1    7    9   31 o   10.800   0.1994   10.510   0.2699   11.080   0.2936 -0.5639000 0.3987000 
1 1 1    7    9   32 o   6.8230   0.2455   6.3260   0.3645   7.3210   0.3290 -0.9945000 0.4910000 
1 1 1    7    9   33 o   12.830   0.1950   12.750   0.2619   12.900   0.2891 -0.1486000 0.3901000 
1 1 1    7    9   34 o   7.4670   0.2162   7.5580   0.3168   7.3760   0.2942 0.1816000 0.4324000 
1 1 1    7    9   35 o   9.7860   0.1952   10.040   0.2855   9.5260   0.2663 0.5186000 0.3905000 
1 1 1    7    9   36 o   6.8070   0.2377   6.5110   0.3649   7.1030   0.3046 -0.5920000 0.4753000 
1 1 1    7    9   37 o   6.8210   0.2327   6.6680   0.3567   6.9740   0.2989 -0.3063000 0.4654000 
1 1 1    7    9   38 o   11.280   0.1852   11.240   0.2767   11.310   0.2462 -0.7369000E-01 0.3704000 
1 1 1    7    9   39 o   7.6030   0.2499   7.4320   0.4377   7.7750   0.2411 -0.3423000 0.4998000 
1 1 1    7    9   40 o   20.830   0.2143   20.710   0.3683   20.960   0.2191 -0.2472000 0.4286000 
1 1 1    7    9   41 o   10.930   0.2122   10.920   0.3670   10.950   0.2130 -0.3053000E-01 0.4243000 
1 1 1    7    9   42 o   22.160   0.2196   22.170   0.3763   22.140   0.2265 0.3131000E-01 0.4392000 
1 1 1    7    9   43 o   8.6080   0.1984   9.0060   0.3093   8.2110   0.2486 0.7950000 0.3968000 
1 1 1    7    9   44 o   4.4490   0.3139   5.0160   0.4626   3.8830   0.4244 1.133000 0.6278000 
1 1 1    7    9   45 o   24.660   0.1886   24.480   0.2905   24.840   0.2406 -0.3585000 0.3772000 
1 1 1    7    9   46 o   18.880   0.1737   18.790   0.2706   18.970   0.2179 -0.1828000 0.3474000 
1 1 1    7    9   47 o   8.1600   0.2073   8.4050   0.3251   7.9150   0.2573 0.4896000 0.4146000 
1 1 1    7    9   48 o   6.5770   0.1970   6.5740   0.2687   6.5800   0.2882 -0.6188000E-02 0.3940000 
1 1 1    7    9   49 o   19.750   0.1702   19.880   0.2555   19.630   0.2250 0.2524000 0.3404000 
1 1 1    7    9   50 o   8.0980   0.2065   7.9980   0.2745   8.1970   0.3087 -0.1985000 0.4131000 
1 1 1    7    9   51 f   22.120   0.1784   22.100   0.2194   22.130   0.2813 -0.2270000E-01 0.3568000 
1 1 1    7    9   52 o   22.460   0.1725   22.630   0.2203   22.300   0.2655 0.3355000 0.3450000 
1 1 1    7    9   53 o   35.620   0.2056   35.390   0.2853   35.850   0.2962 -0.4668000 0.4113000 
1 1 1    7    9   54 o   6.9200   0.2463   6.8670   0.2673   6.9730   0.4138 -0.1056000 0.4927000 
1 1 1    7    9   55 o   11.510   0.1858   11.580   0.2071   11.440   0.3087 0.1439000 0.3717000 
1 1 1    7    9   56 o   11.260   0.1549   11.590   0.2111   10.930   0.2269 0.6611000 0.3099000 
1 1 1    7    9   57 o   8.5400   0.1783   8.5780   0.2410   8.5020   0.2628 0.7570000E-01 0.3566000 
1 1 1    7    9   58 o   17.680   0.1508   17.600   0.2048   17.750   0.2213 -0.1462000 0.3016000 
1 1 1    7    9   59 o   17.090   0.1545   16.950   0.2061   17.230   0.2303 -0.2810000 0.3090000 
1 1 1    7    9   60 o   12.990   0.1537   12.990   0.2041   12.990   0.2298 -0.1686000E-02 0.3074000 
1 1 1    7    9   61 o   11.140   0.1630   11.130   0.2146   11.160   0.2454 -0.3752000E-01 0.3260000 
1 1 1    7    9   62 o   6.5650   0.2185   6.6280   0.2816   6.5020   0.3341 0.1253000 0.4369000 
1 1 1    7    9   63 o   14.410   0.1549   14.010   0.2054   14.800   0.2319 -0.7861000 0.3098000 
1 1 1    7    9   64 o   22.080   0.1618   21.900   0.2198   22.270   0.2374 -0.3740000 0.3235000 
1 1 1    7    9   65 o   11.700   0.2018   11.800   0.3196   11.610   0.2466 0.1896000 0.4036000 
1 1 1    7    9   66 o   13.410   0.1973   13.250   0.3082   13.580   0.2465 -0.3332000 0.3946000 
1 1 1    7    9   67 o   6.2100   0.3072   6.3890   0.4724   6.0320   0.3929 0.3571000 0.6145000 
1 1 1    7    9   68 o   4.5890   0.3166   4.1930   0.4334   4.9850   0.4617 -0.7921000 0.6332000 
1 1 1    7    9   69 o   20.640   0.1566   20.610   0.2003   20.670   0.2407 -0.6189000E-01 0.3131000 
1 1 1    7    9   70 o   21.590   0.1582   21.750   0.2024   21.430   0.2433 0.3180000 0.3165000 
1 1 1    7    9   71 o   3.0440   0.4821   2.8500   0.6403   3.2380   0.7209 -0.3880000 0.9642000 
1 1 1    7    9   72 o   9.9880   0.1958   9.6620   0.2357   10.310   0.3126 -0.6515000 0.3915000 
1 1 1    7    9   73 o   2.5150   0.5403   2.5280   0.6932   2.5010   0.8290 0.2761000E-01 1.081000 
1 1 1    7    9   74 o   6.1970   0.2850   6.2310   0.3319   6.1630   0.4635 0.6725000E-01 0.5701000 
1 1 1    7    9   75 o   10.680   0.1855   11.070   0.2279   10.290   0.2929 0.7828000 0.3711000 
1 1 1    7    9   76 o   5.8500   0.3549   5.8330   0.3894   5.8660   0.5935 -0.3324000E-01 0.7098000 
1 1 1    7    9   77 o   12.840   0.2208   12.420   0.2746   13.270   0.3460 -0.8565000 0.4417000 
1 1 1    7    9   78 o   7.8370   0.2417   7.8130   0.3111   7.8620   0.3699 -0.4902000E-01 0.4834000 
1 1 1    7    9   79 f   11.700   0.2093   11.380   0.2828   12.030   0.3087 -0.6452000 0.4186000 
1 1 1    7    9   80 o   10.650   0.4655   11.690   0.2468   9.6020   0.8978 2.089000 0.9310000 
1 1 1    7    9   81 o   6.1530   0.7176   6.9770   0.3307   5.3290   1.3960 1.648000 1.435000 
1 1 1    7    9   82 o   6.2880   0.3572   6.8930   0.3259   5.6820   0.6359 1.211000 0.7145000 
1 1 1    7    9   83 o   3.0720   0.5478   3.0020   0.6924   3.1420   0.8491 -0.1401000 1.096000 
1 1 1    7    9   84 o   5.5300   0.3225   5.0890   0.4417   5.9700   0.4700 -0.8815000 0.6450000 
1 1 1    7    9   85 o   10.910   0.2479   10.720   0.3972   11.100   0.2969 -0.3762000 0.4959000 
1 1 1    7    9   86 o   4.5620   0.5112   4.8850   0.7742   4.2400   0.6677 0.6449000 1.022000 
1 1 1    7    9   87 o   10.800   0.1964   10.750   0.2440   10.860   0.3079 -0.1128000 0.3929000 
1 1 1    7    9   88 o   3.1270   0.5079   2.4130   0.7559   3.8410   0.6785 -1.428000 1.016000 
1 1 1    7    9   89 o   9.5250   0.1926   9.7490   0.2533   9.3010   0.2901 0.4486000 0.3852000 
1 1 1    7    9   90 o   7.9450   0.2223   8.4780   0.2735   7.4110   0.3506 1.066000 0.4446000 
1 1 1    7    9   91 o   5.6760   0.2921   5.7680   0.3746   5.5830   0.4482 0.1853000 0.5841000 
1 1 1    7    9   92 o   2.1940   0.5369   2.0680   0.7333   2.3200   0.7845 -0.2521000 1.074000 
1 1 1    7    9   93 f   5.8930   0.2780   5.6000   0.3809   6.1870   0.4050 -0.5869000 0.5560000 
1 1 1    7    9   94 o   2.3210   0.5296   2.6510   0.7122   1.9910   0.7840 0.6600000 1.059000 
1 1 1    7    9   95 o   3.6030   0.5006   4.2210   0.6578   2.9850   0.7546 1.235000 1.001000 
1 1 1    7    9   96 o   6.8320   0.2805   6.7600   0.4294   6.9040   0.3612 -0.1438000 0.5611000 
1 1 1    7    9   97 o   4.2470   0.4215   4.1840   0.6825   4.3100   0.4949 -0.1261000 0.8430000 
1 1 1    7    9   98 o   3.9140   0.3941   4.0600   0.5184   3.7670   0.5937 0.2930000 0.7882000 
1 1 1    7    9   99 o   2.3490   0.5304   2.4490   0.7317   2.2490   0.7680 0.2000000 1.061000 
1 1 1    7    9  100 o   1.8140   0.5187   2.0170   0.7456   1.6110   0.7213 0.4066000 1.037000 
1 1 1    7    9  101 o   6.0380   0.2983   6.1920   0.3846   5.8830   0.4560 0.3091000 0.5965000 
1 1 1    7    9  102 o   3.9650   0.4166   4.0710   0.5362   3.8600   0.6376 0.2109000 0.8331000 
1 1 1    7    9  103 o   1.7960   0.5091   2.0350   0.7526   1.5580   0.6858 0.4771000 1.018000 
1 1 1    7    9  104 o   3.8400   0.3922   4.1900   0.5058   3.4910   0.5996 0.6988000 0.7844000 
1 1 1    7    9  105 o   1.7340   0.5011   1.5440   0.6709   1.9240   0.7444 -0.3798000 1.002000 
1 1 1    7    9  106 o   2.2260   0.5566   1.9410   0.7593   2.5110   0.8142 -0.5700000 1.113000 
1 1 1    7    9  107 o   2.9060   0.6091   2.5970   0.8780   3.2150   0.8444 -0.6178000 1.218000 
1 1 1    7    9  108 o   4.1450   0.4932   4.7420   0.5166   3.5480   0.8404 1.194000 0.9865000 
1 1 1    7    9  109 o   1.6950   0.5103   1.8470   0.7472   1.5430   0.6953 0.3046000 1.021000 
1 1 1    7   11    0 o   10.290   0.2686   10.290   0.2686   10.290   0.2686 0.000000 0.000000 
1 1 1    7   11    1 o   16.400   0.1774   16.280   0.2515   16.520   0.2502 -0.2448000 0.3547000 
1 1 1    7   11    2 o   17.060   0.1771   17.340   0.2494   16.790   0.2515 0.5513000 0.3542000 
1 1 1    7   11    3 o   9.4690   0.2003   9.5930   0.2778   9.3460   0.2886 0.2477000 0.4006000 
1 1 1    7   11    4 o   11.900   0.1794   11.740   0.2581   12.070   0.2493 -0.3321000 0.3588000 
1 1 1    7   11    5 o   3.6620   0.4090   3.7400   0.5507   3.5830   0.6048 0.1566000 0.8179000 
1 1 1    7   11    6 o   10.570   0.1885   10.530   0.2708   10.610   0.2625 -0.8345000E-01 0.3771000 
1 1 1    7   11    7 o   3.5950   0.3941   3.6370   0.5362   3.5530   0.5776 0.8322000E-01 0.7882000 
1 1 1    7   11    8 o   10.740   0.1852   10.600   0.2605   10.880   0.2634 -0.2795000 0.3704000 
1 1 1    7   11    9 o   15.180   0.2093   15.250   0.3375   15.110   0.2476 0.1410000 0.4186000 
1 1 1    7   11   10 o   5.2490   0.4368   5.0630   0.5466   5.4360   0.6815 -0.3729000 0.8736000 
1 1 1    7   11   11 o   7.9740   0.2648   7.8720   0.4297   8.0770   0.3094 -0.2052000 0.5295000 
1 1 1    7   11   12 f   11.780   0.2220   11.920   0.3622   11.650   0.2569 0.2717000 0.4441000 
1 1 1    7   11   13 f   12.090   0.2349   12.290   0.2592   11.890   0.3918 0.3985000 0.4697000 
1 1 1    7   11   14 o   4.2340   0.4588   4.0960   0.5147   4.3710   0.7597 -0.2749000 0.9176000 
1 1 1    7   11   15 o   6.2970   0.2571   6.5030   0.3537   6.0910   0.3731 0.4120000 0.5141000 
1 1 1    7   11   16 o   15.700   0.2309   15.650   0.2564   15.760   0.3839 -0.1054000 0.4617000 
1 1 1    7   11   17 f   2.8710   0.7423   2.8710   0.7423  ?   ?       ?      ? 
1 1 1    7   11   18 o   13.640   0.2664   13.640   0.2664  ?   ?       ?      ? 
1 1 1    7   11   19 o   14.420   0.1986   14.660   0.2295   14.170   0.3242 0.4899000 0.3972000 
1 1 1    7   11   20 o   5.7670   0.2641   5.4990   0.3700   6.0350   0.3769 -0.5362000 0.5282000 
1 1 1    7   11   21 o   16.000   0.1772   16.080   0.2274   15.910   0.2720 0.1696000 0.3545000 
1 1 1    7   11   22 o   23.240   0.1907   23.440   0.2443   23.050   0.2929 0.3873000 0.3814000 
1 1 1    7   11   23 o   11.580   0.2025   11.160   0.2483   11.990   0.3199 -0.8327000 0.4050000 
1 1 1    7   11   24 o   6.1330   0.2714   5.8310   0.3610   6.4340   0.4055 -0.6028000 0.5429000 
1 1 1    7   11   25 o   11.520   0.1887   11.410   0.2533   11.630   0.2797 -0.2141000 0.3773000 
1 1 1    7   11   26 o   12.400   0.1952   12.220   0.2741   12.580   0.2779 -0.3576000 0.3904000 
1 1 1    7   11   27 o   11.060   0.1879   11.050   0.2507   11.070   0.2800 -0.1859000E-01 0.3758000 
1 1 1    7   11   28 o   12.520   0.2039   12.820   0.3011   12.210   0.2751 0.6106000 0.4079000 
1 1 1    7   11   29 o   11.670   0.2086   11.610   0.3103   11.740   0.2789 -0.1351000 0.4172000 
1 1 1    7   11   30 o   16.540   0.1968   16.860   0.2847   16.220   0.2719 0.6369000 0.3937000 
1 1 1    7   11   31 f   4.0430   0.4228   4.0340   0.6685   4.0530   0.5178 -0.1873000E-01 0.8456000 
1 1 1    7   11   32 o   18.940   0.2012   18.970   0.2890   18.910   0.2800 0.6395000E-01 0.4024000 
1 1 1    7   11   33 o   22.910   0.2112   22.780   0.3040   23.040   0.2933 -0.2617000 0.4224000 
1 1 1    7   11   34 o   6.9270   0.2743   6.8630   0.4228   6.9910   0.3495 -0.1284000 0.5485000 
1 1 1    7   11   35 o   17.490   0.1994   17.770   0.2908   17.220   0.2728 0.5541000 0.3987000 
1 1 1    7   11   36 o   13.980   0.2041   14.260   0.3043   13.710   0.2721 0.5453000 0.4082000 
1 1 1    7   11   37 o   16.130   0.2002   16.290   0.2960   15.980   0.2697 0.3092000 0.4005000 
1 1 1    7   11   38 o   8.1190   0.2492   7.9100   0.3848   8.3270   0.3167 -0.4169000 0.4983000 
1 1 1    7   11   39 o   17.500   0.2020   17.400   0.2956   17.610   0.2755 -0.2120000 0.4041000 
1 1 1    7   11   40 o   14.950   0.2019   15.080   0.2984   14.820   0.2720 0.2595000 0.4038000 
1 1 1    7   11   41 o   12.340   0.2100   12.390   0.3119   12.300   0.2812 0.8866000E-01 0.4199000 
1 1 1    7   11   42 o   23.040   0.2131   23.440   0.3080   22.630   0.2945 0.8144000 0.4262000 
1 1 1    7   11   43 o   20.430   0.3325   20.490   0.4487   20.380   0.4909 0.1184000 0.6651000 
1 1 1    7   11   44 o   10.720   0.3157   10.310   0.5581   11.120   0.2955 -0.8070000 0.6315000 
1 1 1    7   11   45 f   23.470   0.2748   23.350   0.4589   23.580   0.3024 -0.2320000 0.5495000 
1 1 1    7   11   46 o   7.8410   0.2645   8.1760   0.3842   7.5050   0.3636 0.6707000 0.5290000 
1 1 1    7   11   47 o   16.140   0.1900   16.260   0.3009   16.030   0.2320 0.2330000 0.3799000 
1 1 1    7   11   48 o   14.870   0.2261   14.470   0.3097   15.270   0.3294 -0.7985000 0.4521000 
1 1 1    7   11   49 f   24.200   0.2278   24.410   0.3146   23.980   0.3295 0.4286000 0.4556000 
1 1 1    7   11   50 o   19.860   0.2210   20.020   0.3038   19.710   0.3210 0.3106000 0.4420000 
1 1 1    7   11   51 o   8.0150   0.2590   7.7370   0.4270   8.2940   0.2933 -0.5570000 0.5181000 
1 1 1    7   11   52 o   17.300   0.1919   17.140   0.3044   17.460   0.2337 -0.3231000 0.3838000 
1 1 1    7   11   53 o   23.410   0.2005   23.580   0.3137   23.230   0.2497 0.3481000 0.4010000 
1 1 1    7   11   54 o   19.660   0.1969   19.550   0.3091   19.770   0.2439 -0.2151000 0.3938000 
1 1 1    7   11   55 o   24.860   0.2065   25.020   0.3235   24.690   0.2566 0.3256000 0.4129000 
1 1 1    7   11   56 o   8.5200   0.2079   8.2650   0.2976   8.7750   0.2904 -0.5099000 0.4158000 
1 1 1    7   11   57 o   16.400   0.1667   16.310   0.2326   16.500   0.2390 -0.1861000 0.3335000 
1 1 1    7   11   58 f   23.410   0.1740   23.430   0.2426   23.390   0.2494 0.3728000E-01 0.3479000 
1 1 1    7   11   59 o   3.5910   0.5476   2.9940   0.9428   4.1880   0.5574 -1.194000 1.095000 
1 1 1    7   11   60 o   9.0290   0.2565   8.8100   0.4134   9.2480   0.3037 -0.4381000 0.5129000 
1 1 1    7   11   61 o   17.410   0.1996   17.190   0.3149   17.630   0.2453 -0.4368000 0.3992000 
1 1 1    7   11   62 o   11.930   0.1957   11.680   0.2618   12.190   0.2909 -0.5182000 0.3913000 
1 1 1    7   11   63 o   7.6490   0.2510   8.0090   0.3175   7.2900   0.3889 0.7197000 0.5021000 
1 1 1    7   11   64 o   20.640   0.1846   21.040   0.2410   20.240   0.2798 0.8013000 0.3692000 
1 1 1    7   11   65 o   9.9520   0.2118   9.6530   0.2892   10.250   0.3096 -0.5969000 0.4237000 
1 1 1    7   11   66 o   5.8130   0.3136   5.9010   0.4131   5.7250   0.4719 0.1759000 0.6272000 
1 1 1    7   11   67 o   19.850   0.1760   19.670   0.2419   20.030   0.2558 -0.3574000 0.3521000 
1 1 1    7   11   68 o   13.450   0.1899   13.820   0.2549   13.080   0.2815 0.7417000 0.3797000 
1 1 1    7   11   69 o   13.440   0.2015   13.610   0.2940   13.270   0.2756 0.3417000 0.4029000 
1 1 1    7   11   70 o   11.080   0.2208   11.190   0.3194   10.970   0.3050 0.2163000 0.4416000 
1 1 1    7   11   71 o   9.2810   0.2460   9.1500   0.3617   9.4120   0.3335 -0.2615000 0.4920000 
1 1 1    7   11   72 o   7.9830   0.2739   7.8180   0.4047   8.1480   0.3693 -0.3301000 0.5479000 
1 1 1    7   11   73 o   2.2660   0.6012   1.4930   0.7016   3.0380   0.9766 -1.544000 1.202000 
1 1 1    7   11   74 o   7.7790   0.3242   7.9640   0.3569   7.5940   0.5414 0.3703000 0.6485000 
1 1 1    7   11   75 o   13.560   0.1915   13.850   0.2567   13.270   0.2841 0.5781000 0.3829000 
1 1 1    7   11   76 o   4.9660   0.8210   5.3860   0.4600   4.5450   1.5760 0.8409000 1.642000 
1 1 1    7   11   77 o   10.240   0.4911   10.190   0.2936   10.290   0.9372 -0.1024000 0.9821000 
1 1 1    7   11   78 o   4.8540   0.7620   6.1060   0.4366   3.6020   1.4600 2.504000 1.524000 
1 1 1    7   11   79 o   12.170   0.2047   12.260   0.2726   12.090   0.3056 0.1702000 0.4095000 
1 1 1    7   11   80 o   10.910   0.2178   11.070   0.2889   10.750   0.3261 0.3144000 0.4357000 
1 1 1    7   11   81 o   8.8210   0.2488   8.9330   0.3386   8.7080   0.3645 0.2254000 0.4975000 
1 1 1    7   11   82 o   6.6430   0.3975   6.4670   0.6677   6.8190   0.4316 -0.3521000 0.7950000 
1 1 1    7   11   83 o   6.9380   0.2847   7.5850   0.3421   6.2910   0.4551 1.294000 0.5694000 
1 1 1    7   11   84 o   5.4260   0.3540   6.0560   0.4175   4.7970   0.5719 1.259000 0.7080000 
1 1 1    7   11   85 o   7.1650   0.2682   7.3690   0.3598   6.9620   0.3977 0.4062000 0.5363000 
1 1 1    7   11   86 o   4.5250   0.4105   4.6210   0.5399   4.4300   0.6185 0.1917000 0.8209000 
1 1 1    7   11   87 o   10.960   0.2207   10.670   0.2899   11.240   0.3330 -0.5691000 0.4415000 
1 1 1    7   11   88 o   11.970   0.2109   12.000   0.2733   11.930   0.3214 0.7434000E-01 0.4218000 
1 1 1    7   11   89 o   3.0520   0.5493   3.5650   0.6913   2.5390   0.8539 1.026000 1.099000 
1 1 1    7   11   90 o   5.6050   0.3129   5.7500   0.4048   5.4600   0.4771 0.2898000 0.6257000 
1 1 1    7   11   91 f   2.1320   0.5268   1.3800   0.6422   2.8840   0.8354 -1.504000 1.054000 
1 1 1    7   11   92 o   4.0090   0.5748   4.0900   0.9240   3.9280   0.6839 0.1616000 1.150000 
1 1 1    7   11   93 o   5.1100   0.4344   5.1560   0.7195   5.0650   0.4871 0.9126000E-01 0.8689000 
1 1 1    7   11   94 o   5.6360   0.3484   5.7220   0.5153   5.5500   0.4690 0.1719000 0.6968000 
1 1 1    7   11   95 o  10.0000   0.2219   9.3560   0.2732   10.650   0.3497 -1.294000 0.4438000 
1 1 1    7   11   96 o   3.5940   0.5157   3.8270   0.5533   3.3620   0.8705 0.4646000 1.031000 
1 1 1    7   11   97 o   1.9340   0.5236   2.4380   0.7913   1.4300   0.6860 1.008000 1.047000 
1 1 1    7   11   98 o   2.8480   0.5561   2.6130   0.7716   3.0830   0.8011 -0.4697000 1.112000 
1 1 1    7   11   99 o   2.0980   0.5623   1.9150   0.7542   2.2810   0.8342 -0.3666000 1.125000 
1 1 1    7   11  100 o   3.9910   0.4522   4.0240   0.6185   3.9580   0.6598 0.6584000E-01 0.9044000 
1 1 1    7   11  101 o   6.1440   0.3068   6.5100   0.3737   5.7790   0.4866 0.7306000 0.6135000 
1 1 1    7   11  102 o   3.6930   0.5721   3.6630   0.6806   3.7220   0.9196 -0.5856000E-01 1.144000 
1 1 1    7   11  103 o   6.9150   0.3095   7.2690   0.3097   6.5620   0.5359 0.7064000 0.6190000 
1 1 1    7   11  104 o   2.6690   0.6162   2.6260   0.7407   2.7120   0.9849 -0.8607000E-01 1.232000 
1 1 1    7   11  105 o   1.9980   0.5811   1.5260   0.6647   2.4700   0.9533 -0.9438000 1.162000 
1 1 1    7   11  106 o   5.2880   0.3392   5.4080   0.4085   5.1680   0.5415 0.2407000 0.6783000 
1 1 1    7   13    0 o   6.2090   0.4397   6.2090   0.4397   6.2090   0.4397 0.000000 0.000000 
1 1 1    7   13    1 o   9.3330   0.2364   9.2780   0.3356   9.3870   0.3330 -0.1089000 0.4728000 
1 1 1    7   13    2 f   9.9820   0.2682   9.7590   0.3311   10.200   0.4220 -0.4447000 0.5364000 
1 1 1    7   13    3 o   1.6410   0.5202   1.8180   0.7633   1.4640   0.7068 0.3538000 1.040000 
1 1 1    7   13    4 o   14.150   0.2906   14.150   0.2906  ?   ?       ?      ? 
1 1 1    7   13    5 o   4.8670   0.4881   4.8670   0.4881  ?   ?       ?      ? 
1 1 1    7   13    6 o   9.2140   0.3417   9.2140   0.3417  ?   ?       ?      ? 
1 1 1    7   13    7 o   14.090   0.2676   14.660   0.2862   13.520   0.4523 1.142000 0.5352000 
1 1 1    7   13    8 o   16.590   0.1882   16.600   0.2481   16.570   0.2830 0.3363000E-01 0.3764000 
1 1 1    7   13    9 o   5.5380   0.3184   5.5190   0.4453   5.5560   0.4551 -0.3643000E-01 0.6367000 
1 1 1    7   13   10 o   21.010   0.1904   20.920   0.2501   21.100   0.2872 -0.1785000 0.3808000 
1 1 1    7   13   11 o   10.280   0.2095   10.170   0.2893   10.390   0.3032 -0.2192000 0.4190000 
1 1 1    7   13   12 o   2.1190   0.5596   2.1820   0.7739   2.0570   0.8085 0.1248000 1.119000 
1 1 1    7   13   13 f   21.230   0.1928   21.140   0.2527   21.320   0.2911 -0.1811000 0.3855000 
1 1 1    7   13   14 o   7.1300   0.3082   7.8480   0.4413   6.4130   0.4302 1.435000 0.6163000 
1 1 1    7   13   15 o   8.9650   0.2587   8.8790   0.3984   9.0510   0.3300 -0.1726000 0.5173000 
1 1 1    7   13   16 o   6.5460   0.3093   6.6000   0.3780   6.4920   0.4896 0.1072000 0.6186000 
1 1 1    7   13   17 o   12.680   0.2661   12.680   0.2661  ?   ?       ?      ? 
1 1 1    7   13   18 o   5.1880   0.6124   5.1880   0.6124  ?   ?       ?      ? 
1 1 1    7   13   19 o   7.0000   0.2977   6.5050   0.4026   7.4950   0.4387 -0.9895000 0.5954000 
1 1 1    7   13   20 o   19.500   0.2240   19.310   0.2539   19.690   0.3691 -0.3745000 0.4480000 
1 1 1    7   13   21 o   2.7050   0.5603   2.9740   0.7741   2.4360   0.8104 0.5375000 1.121000 
1 1 1    7   13   22 o   18.370   0.1967   18.750   0.2524   17.990   0.3016 0.7571000 0.3933000 
1 1 1    7   13   23 o   19.760   0.1993   19.790   0.2522   19.730   0.3086 0.6834000E-01 0.3986000 
1 1 1    7   13   24 o   18.090   0.1960   18.010   0.2532   18.180   0.2993 -0.1630000 0.3920000 
1 1 1    7   13   25 o   14.060   0.2023   14.120   0.2577   14.000   0.3120 0.1187000 0.4047000 
1 1 1    7   13   26 o   21.690   0.2300   21.650   0.2590   21.740   0.3801 -0.8708000E-01 0.4600000 
1 1 1    7   13   27 o   10.760   0.2405   10.640   0.3063   10.880   0.3707 -0.2347000 0.4809000 
1 1 1    7   13   28 o   16.980   0.1972   16.960   0.2595   17.000   0.2971 -0.3891000E-01 0.3945000 
1 1 1    7   13   29 o   7.1710   0.3038   6.9570   0.4610   7.3850   0.3959 -0.4275000 0.6076000 
1 1 1    7   13   30 o   11.160   0.2184   11.510   0.2897   10.820   0.3269 0.6908000 0.4368000 
1 1 1    7   13   31 o   10.180   0.2637   9.9560   0.4085   10.410   0.3334 -0.4553000 0.5273000 
1 1 1    7   13   32 o   23.160   0.2281   23.430   0.3268   22.900   0.3184 0.5258000 0.4562000 
1 1 1    7   13   33 o   20.220   0.2481   20.030   0.3223   20.410   0.3774 -0.3780000 0.4963000 
1 1 1    7   13   34 o   8.5540   0.2904   8.4670   0.4417   8.6410   0.3770 -0.1745000 0.5807000 
1 1 1    7   13   35 o   12.390   0.2380   12.390   0.3507   12.390   0.3217 -0.6132000E-03 0.4759000 
1 1 1    7   13   36 o   8.3610   0.3717   8.8020   0.6215   7.9210   0.4080 0.8809000 0.7434000 
1 1 1    7   13   37 o   7.9040   0.4118   8.0470   0.7293   7.7620   0.3825 0.2850000 0.8236000 
1 1 1    7   13   38 o   12.070   0.3280   11.890   0.5751   12.260   0.3157 -0.3711000 0.6560000 
1 1 1    7   13   39 o   6.6060   0.3462   6.6940   0.5436   6.5170   0.4289 0.1770000 0.6924000 
1 1 1    7   13   40 o   5.6320   0.3938   5.4020   0.6278   5.8630   0.4755 -0.4608000 0.7876000 
1 1 1    7   13   41 o   16.020   0.2279   15.760   0.3326   16.290   0.3117 -0.5280000 0.4559000 
1 1 1    7   13   42 o   6.8090   0.6396   7.6270   0.4730   5.9920   1.1890 1.636000 1.279000 
1 1 1    7   13   43 o   20.070   0.3230   20.050   0.3258   20.100   0.5579 -0.5651000E-01 0.6461000 
1 1 1    7   13   44 o   2.4420   0.6393   2.5790   0.9419   2.3040   0.8648 0.2753000 1.279000 
1 1 1    7   13   45 o   16.270   0.2299   16.420   0.3411   16.120   0.3084 0.2962000 0.4599000 
1 1 1    7   13   46 o   13.470   0.2403   13.180   0.3629   13.760   0.3151 -0.5809000 0.4806000 
1 1 1    7   13   47 f   2.0890   0.6084   2.4760   0.9529   1.7010   0.7567 0.7748000 1.217000 
1 1 1    7   13   48 o   11.520   0.2550   11.630   0.3842   11.420   0.3355 0.2076000 0.5101000 
1 1 1    7   13   49 o   9.7290   0.2889   9.6240   0.4521   9.8350   0.3597 -0.2118000 0.5777000 
1 1 1    7   13   50 o   17.590   0.2502   17.710   0.3365   17.470   0.3703 0.2373000 0.5004000 
1 1 1    7   13   51 o   20.200   0.2511   20.460   0.3377   19.950   0.3718 0.5048000 0.5023000 
1 1 1    7   13   52 o   5.9880   0.4514   5.4860   0.7171   6.4910   0.5486 -1.005000 0.9029000 
1 1 1    7   13   53 o   15.980   0.2538   15.750   0.3507   16.210   0.3670 -0.4620000 0.5076000 
1 1 1    7   13   54 o   7.8040   0.3450   7.5080   0.5308   8.1000   0.4411 -0.5925000 0.6901000 
1 1 1    7   13   55 o   10.300   0.2706   10.380   0.4472   10.220   0.3049 0.1544000 0.5412000 
1 1 1    7   13   56 o   18.400   0.2182   18.110   0.3481   18.680   0.2633 -0.5657000 0.4365000 
1 1 1    7   13   57 o   4.1580   0.5968   3.2610   1.0650   5.0560   0.5388 -1.795000 1.194000 
1 1 1    7   13   58 o   7.1730   0.4805   6.7620   0.8784   7.5840   0.3896 -0.8214000 0.9609000 
1 1 1    7   13   59 o   6.0040   0.5939   5.4830   1.1020   6.5260   0.4440 -1.043000 1.188000 
1 1 1    7   13   60 o   13.320   0.3210   13.080   0.5764   13.550   0.2826 -0.4757000 0.6419000 
1 1 1    7   13   61 o   10.930   0.2812   10.770   0.4646   11.090   0.3169 -0.3196000 0.5624000 
1 1 1    7   13   62 o   4.2810   0.6010   4.1930   0.9954   4.3690   0.6737 -0.1763000 1.202000 
1 1 1    7   13   63 o   4.3880   0.4533   4.4050   0.6281   4.3710   0.6537 0.3403000E-01 0.9066000 
1 1 1    7   13   64 f   4.6970   0.4365   4.3320   0.6693   5.0620   0.5605 -0.7301000 0.8730000 
1 1 1    7   13   65 o   1.9880   0.5643   2.4690   0.8709   1.5070   0.7178 0.9616000 1.129000 
1 1 1    7   13   66 o   1.9810   0.5942   1.8880   0.8345   2.0740   0.8462 -0.1865000 1.188000 
1 1 1    7   13   67 o   7.7800   0.3111   8.0300   0.4501   7.5310   0.4295 0.4990000 0.6221000 
1 1 1    7   13   68 o   2.5160   0.6357   2.1140   0.8812   2.9170   0.9165 -0.8030000 1.271000 
1 1 1    7   13   69 o   5.9920   0.3655   5.8120   0.5124   6.1720   0.5215 -0.3605000 0.7311000 
1 1 1    7   13   70 o   12.860   0.2410   12.680   0.3013   13.050   0.3763 -0.3739000 0.4820000 
1 1 1    7   13   71 o   11.570   0.5005   12.710   0.3001   10.440   0.9550 2.266000 1.001000 
1 1 1    7   13   72 o   4.0680   0.7932   4.5610   0.6067   3.5750   1.4660 0.9862000 1.586000 
1 1 1    7   13   73 o   5.4500   0.7672   5.8100   0.5112   5.0890   1.4470 0.7207000 1.534000 
1 1 1    7   13   74 o   2.4900   0.6318   2.6200   0.8857   2.3600   0.9013 0.2601000 1.264000 
1 1 1    7   13   75 o   5.8110   0.3572   5.7620   0.5030   5.8590   0.5073 -0.9693000E-01 0.7144000 
1 1 1    7   13   76 o   6.3770   0.3347   6.4520   0.4651   6.3020   0.4813 0.1505000 0.6693000 
1 1 1    7   13   77 o   2.9200   0.6365   3.1520   0.8833   2.6880   0.9168 0.4637000 1.273000 
1 1 1    7   13   78 o   4.0890   0.6373   3.1490   1.1350   5.0280   0.5791 -1.878000 1.275000 
1 1 1    7   13   79 o   2.4300   0.6320   2.0430   0.9391   2.8180   0.8461 -0.7753000 1.264000 
1 1 1    7   13   80 o   5.8590   0.3446   5.7860   0.4835   5.9320   0.4913 -0.1469000 0.6893000 
1 1 1    7   13   81 o   2.2220   0.6038   2.1130   0.8492   2.3300   0.8585 -0.2168000 1.208000 
1 1 1    7   13   82 o   1.7970   0.5519   2.0370   0.8397   1.5580   0.7164 0.4783000 1.104000 
1 1 1    7   13   83 o   2.8430   0.5964   2.4260   0.8771   3.2600   0.8083 -0.8339000 1.193000 
1 1 1    7   13   84 o   4.9060   0.3996   5.4690   0.4975   4.3420   0.6254 1.127000 0.7992000 
1 1 1    7   13   85 o   5.3580   0.3546   5.7170   0.4690   4.9990   0.5320 0.7180000 0.7092000 
1 1 1    7   13   86 o   3.3740   0.5495   2.9890   0.8181   3.7580   0.7339 -0.7692000 1.099000 
1 1 1    7   13   87 o   9.8480   0.2462   9.6460   0.3123   10.050   0.3808 -0.4025000 0.4925000 
1 1 1    7   13   88 o   2.5530   0.6177   1.8170   0.8522   3.2890   0.8945 -1.472000 1.235000 
1 1 1    7   13   89 o   8.0680   0.3423   7.9480   0.5440   8.1880   0.4158 -0.2399000 0.6847000 
1 1 1    7   13   90 o   2.6990   0.6813   2.9130   1.0200   2.4840   0.9037 0.4290000 1.363000 
1 1 1    7   13   91 o   5.5340   0.3365   5.3500   0.4863   5.7180   0.4654 -0.3682000 0.6731000 
1 1 1    7   13   92 o   8.0940   0.2738   7.8890   0.3552   8.3000   0.4167 -0.4118000 0.5475000 
1 1 1    7   13   93 o   5.1450   0.4498   5.0520   0.7288   5.2370   0.5275 -0.1853000 0.8997000 
1 1 1    7   13   94 o   2.5050   0.6408   2.7940   0.9685   2.2150   0.8394 0.5785000 1.282000 
1 1 1    7   13   95 f   4.1370   0.5008   4.8720   0.6413   3.4010   0.7694 1.470000 1.002000 
1 1 1    7   13   96 o   2.0350   0.5727   1.9860   0.8000   2.0840   0.8197 -0.9723000E-01 1.145000 
1 1 1    7   13   97 o   2.3680   0.5893   2.5070   0.8254   2.2290   0.8414 0.2782000 1.179000 
1 1 1    7   13   98 o   5.1030   0.4252   4.6580   0.5358   5.5480   0.6604 -0.8901000 0.8505000 
1 1 1    7   13   99 o   2.6790   0.6387   2.6580   0.8145   2.6990   0.9840 -0.4121000E-01 1.277000 
1 1 1    7   13  100 o   2.2070   0.5893   1.8730   0.7703   2.5400   0.8921 -0.6666000 1.179000 
1 1 1    7   13  101 o   3.6400   0.5681   4.0490   0.6033   3.2310   0.9628 0.8184000 1.136000 
1 1 1    7   13  102 o   4.1750   0.5010   4.0780   0.5664   4.2710   0.8264 -0.1926000 1.002000 
1 1 1    7   13  103 o   3.1780   0.5935   2.9030   0.8826   3.4530   0.7936 -0.5504000 1.187000 
1 1 1    7   15    0 o   16.850   0.3228   16.850   0.3228   16.850   0.3228 0.000000 0.000000 
1 1 1    7   15    1 o   10.110   0.2629   10.040   0.3621   10.180   0.3813 -0.1403000 0.5258000 
1 1 1    7   15    2 o   10.840   0.2565   11.270   0.3470   10.410   0.3778 0.8621000 0.5130000 
1 1 1    7   15    3 o   20.950   0.2230   21.340   0.3183   20.560   0.3123 0.7852000 0.4459000 
1 1 1    7   15    4 f   13.810   0.2354   14.160   0.3317   13.450   0.3342 0.7098000 0.4708000 
1 1 1    7   15    5 o   12.840   0.2421   12.930   0.3442   12.740   0.3407 0.1928000 0.4843000 
1 1 1    7   15    6 o   6.4100   0.3378   6.4710   0.4384   6.3500   0.5139 0.1209000 0.6755000 
1 1 1    7   15    7 o   13.610   0.2179   13.620   0.2867   13.600   0.3281 0.1947000E-01 0.4358000 
1 1 1    7   15    8 o   16.450   0.2081   16.570   0.2790   16.330   0.3088 0.2373000 0.4162000 
1 1 1    7   15    9 o   20.180   0.2072   20.380   0.2766   19.990   0.3086 0.3898000 0.4144000 
1 1 1    7   15   10 o   12.490   0.2247   12.340   0.3114   12.640   0.3242 -0.2984000 0.4495000 
1 1 1    7   15   11 o   7.8160   0.2920   7.6270   0.4004   8.0040   0.4251 -0.3771000 0.5840000 
1 1 1    7   15   12 o   9.5960   0.2509   9.5130   0.3470   9.6780   0.3626 -0.1647000 0.5019000 
1 1 1    7   15   13 o   8.7720   0.2983   8.9310   0.4539   8.6130   0.3872 0.3177000 0.5966000 
1 1 1    7   15   14 o   16.540   0.2400   16.140   0.3613   16.950   0.3161 -0.8112000 0.4801000 
1 1 1    7   15   15 o   15.900   0.2677   16.280   0.3604   15.520   0.3960 0.7672000 0.5355000 
1 1 1    7   15   16 o   12.390   0.2941   12.740   0.3919   12.040   0.4388 0.6963000 0.5883000 
1 1 1    7   15   17 o   23.540   0.2758   23.530   0.3612   23.540   0.4170 -0.1519000E-01 0.5517000 
1 1 1    7   15   18 o   11.500   0.3848   11.380   0.6274   11.610   0.4459 -0.2216000 0.7697000 
1 1 1    7   15   19 o   18.750   0.3311   18.240   0.5298   19.260   0.3974 -1.017000 0.6623000 
1 1 1    7   15   20 o   7.5010   0.4073   6.8320   0.5939   8.1700   0.5574 -1.338000 0.8145000 
1 1 1    7   15   21 o   16.820   0.3603   16.820   0.3603  ?   ?       ?      ? 
1 1 1    7   15   22 o   11.240   0.2875   11.180   0.4377   11.300   0.3727 -0.1192000 0.5749000 
1 1 1    7   15   23 o   6.2740   0.4156   6.4140   0.6321   6.1330   0.5398 0.2818000 0.8312000 
1 1 1    7   15   24 o   28.600   0.2577   28.700   0.3687   28.510   0.3601 0.1843000 0.5153000 
1 1 1    7   15   25 o   11.980   0.2766   11.570   0.4130   12.380   0.3681 -0.8080000 0.5532000 
1 1 1    7   15   26 o   4.2110   0.6030   3.3800   1.0210   5.0410   0.6426 -1.661000 1.206000 
1 1 1    7   15   27 o   9.4390   0.3971   9.9490   0.6678   8.9290   0.4299 1.019000 0.7942000 
1 1 1    7   15   28 o   9.1900   0.4558   8.6910   0.8143   9.6890   0.4096 -0.9978000 0.9116000 
1 1 1    7   15   29 o   15.830   0.3510   15.920   0.5782   15.750   0.3982 0.1744000 0.7020000 
1 1 1    7   15   30 o   5.8100   0.5209   5.3210   0.8396   6.2980   0.6167 -0.9771000 1.042000 
1 1 1    7   15   31 o   8.2580   0.3872   7.6510   0.5987   8.8640   0.4912 -1.213000 0.7744000 
1 1 1    7   15   32 o   9.8020   0.3765   9.6660   0.5962   9.9380   0.4600 -0.2716000 0.7530000 
1 1 1    7   15   33 o   6.7300   0.6245   6.7300   0.6245  ?   ?       ?      ? 
1 1 1    7   15   34 o   6.9390   0.6059   6.9390   0.6059  ?   ?       ?      ? 
1 1 1    7   15   35 o   14.240   0.3854   14.240   0.3854  ?   ?       ?      ? 
1 1 1    7   15   36 f   8.3550   0.3555   9.1600   0.5175   7.5500   0.4876 1.610000 0.7111000 
1 1 1    7   15   37 o   8.0810   0.3535   7.9050   0.5386   8.2570   0.4579 -0.3513000 0.7069000 
1 1 1    7   15   38 o   14.720   0.2578   15.010   0.3787   14.420   0.3497 0.5972000 0.5155000 
1 1 1    7   15   39 o   6.3140   0.4346   6.1360   0.6783   6.4920   0.5436 -0.3562000 0.8693000 
1 1 1    7   15   40 o   6.8120   0.4262   6.8540   0.6309   6.7700   0.5733 0.8461000E-01 0.8525000 
1 1 1    7   15   41 o   12.610   0.2835   12.650   0.4261   12.570   0.3741 0.8428000E-01 0.5670000 
1 1 1    7   15   42 o   18.090   0.3008   18.120   0.4956   18.060   0.3409 0.5679000E-01 0.6016000 
1 1 1    7   15   43 o   30.990   0.3247   30.780   0.5287   31.190   0.3771 -0.4031000 0.6494000 
1 1 1    7   15   44 o   5.5180   0.6167   5.8430   1.0130   5.1930   0.7036 0.6500000 1.233000 
1 1 1    7   15   45 f   19.280   0.3026   18.870   0.5001   19.680   0.3410 -0.8079000 0.6053000 
1 1 1    7   15   46 o   18.930   0.3142   18.970   0.5256   18.880   0.3445 0.8744000E-01 0.6284000 
1 1 1    7   15   47 o   6.8640   0.4548   6.3810   0.7425   7.3480   0.5254 -0.9669000 0.9096000 
1 1 1    7   15   48 o   14.340   0.2748   14.290   0.4160   14.390   0.3592 -0.9992000E-01 0.5497000 
1 1 1    7   15   49 o   13.220   0.2914   12.820   0.4458   13.630   0.3754 -0.8039000 0.5828000 
1 1 1    7   15   50 o   17.660   0.2672   17.680   0.4015   17.650   0.3528 0.3750000E-01 0.5345000 
1 1 1    7   15   51 o   4.0010   0.6990   3.4880   1.1330   4.5150   0.8186 -1.026000 1.398000 
1 1 1    7   15   52 o   7.7380   0.4250   7.3390   0.6839   8.1360   0.5048 -0.7976000 0.8500000 
1 1 1    7   15   53 o   7.1810   0.4325   7.3090   0.6684   7.0530   0.5491 0.2553000 0.8651000 
1 1 1    7   15   54 o   12.200   0.3093   12.110   0.4687   12.290   0.4037 -0.1820000 0.6186000 
1 1 1    7   15   55 o   12.090   0.3115   12.030   0.4769   12.150   0.4009 -0.1208000 0.6230000 
1 1 1    7   15   56 o   5.1730   0.6353   4.8660   1.0240   5.4810   0.7517 -0.6152000 1.271000 
1 1 1    7   15   57 o   9.6900   0.3572   9.6200   0.5517   9.7600   0.4537 -0.1395000 0.7143000 
1 1 1    7   15   58 o   7.1520   0.4615   8.0100   0.6446   6.2950   0.6606 1.715000 0.9229000 
1 1 1    7   15   59 o   6.5160   0.5052   6.2830   0.8153   6.7490   0.5967 -0.4661000 1.010000 
1 1 1    7   15   60 o   14.720   0.3859   14.270   0.6670   15.170   0.3884 -0.8980000 0.7718000 
1 1 1    7   15   61 o   6.1070   0.6978   5.9770   1.2220   6.2370   0.6732 -0.2599000 1.396000 
1 1 1    7   15   62 o   5.0870   0.7882   5.5460   1.4030   4.6270   0.7190 0.9190000 1.576000 
1 1 1    7   15   63 o   6.8800   0.4634   6.7110   0.7802   7.0490   0.5004 -0.3375000 0.9269000 
1 1 1    7   15   64 o   3.9800   0.7801   3.9110   1.1740   4.0500   1.0280 -0.1387000 1.560000 
1 1 1    7   15   65 o   3.0790   0.9026   2.2920   1.0180   3.8670   1.4910 -1.575000 1.805000 
1 1 1    7   15   66 o   11.360   0.5528   12.550   0.4774   10.170   0.9972 2.380000 1.106000 
1 1 1    7   15   67 o   5.6840   0.8014   5.3130   0.9279   6.0550   1.3070 -0.7418000 1.603000 
1 1 1    7   15   68 o   3.8490   0.6906   3.3850   1.1490   4.3120   0.7666 -0.9264000 1.381000 
1 1 1    7   15   69 o   2.9320   0.7268   3.6750   1.1490   2.1890   0.8902 1.486000 1.454000 
1 1 1    7   15   70 o   10.490   0.2564   10.250   0.3647   10.730   0.3606 -0.4823000 0.5129000 
1 1 1    7   15   71 o   9.9020   0.2709   10.060   0.3819   9.7420   0.3844 0.3193000 0.5419000 
1 1 1    7   15   72 o   1.9570   0.5952   1.8470   0.8135   2.0680   0.8691 -0.2204000 1.190000 
1 1 1    7   15   73 o   1.7990   0.5739   1.7610   0.8024   1.8360   0.8206 -0.7509000E-01 1.148000 
1 1 1    7   15   74 o   3.5460   0.5820   4.7020   0.7432   2.3890   0.8959 2.312000 1.164000 
1 1 1    7   15   75 o   3.4680   0.6845   2.9180   1.1280   4.0190   0.7751 -1.101000 1.369000 
1 1 1    7   15   76 o   6.5790   0.3352   6.7630   0.4778   6.3950   0.4702 0.3679000 0.6704000 
1 1 1    7   15   77 o   4.1540   0.5097   4.4970   0.6867   3.8110   0.7534 0.6864000 1.019000 
1 1 1    7   15   78 o   4.2720   0.5328   3.4980   0.8359   5.0460   0.6610 -1.549000 1.066000 
1 1 1    7   15   79 o   8.5480   0.2850   8.2260   0.3997   8.8710   0.4063 -0.6442000 0.5699000 
1 1 1    7   15   80 o   3.8460   0.5555   2.7540   0.8807   4.9370   0.6772 -2.183000 1.111000 
1 1 1    7   15   81 o   3.2210   0.7043   3.4340   1.0570   3.0080   0.9317 0.4258000 1.409000 
1 1 1    7   15   82 o   2.4680   0.6553   2.4300   0.9998   2.5050   0.8474 -0.7484000E-01 1.311000 
1 1 1    7   15   83 o   2.2930   0.6528   2.7240   1.0360   1.8630   0.7946 0.8601000 1.306000 
1 1 1    7   15   84 o   2.7510   0.5649   1.9120   0.8385   3.5890   0.7572 -1.678000 1.130000 
1 1 1    7   15   85 o   4.8440   0.4466   5.2800   0.6068   4.4080   0.6554 0.8720000 0.8932000 
1 1 1    7   15   86 o   4.7400   0.4637   4.6240   0.7206   4.8560   0.5837 -0.2316000 0.9274000 
1 1 1    7   15   87 o   3.2650   0.5731   2.9230   0.8363   3.6080   0.7839 -0.6848000 1.146000 
1 1 1    7   15   88 o   1.9200   0.5611   2.3630   0.8840   1.4760   0.6912 0.8865000 1.122000 
1 1 1    7   15   89 o   3.7150   0.5344   3.1580   0.8381   4.2710   0.6631 -1.113000 1.069000 
1 1 1    7   15   90 o   3.3390   0.5704   3.2050   0.8236   3.4730   0.7894 -0.2679000 1.141000 
1 1 1    7   15   91 o   3.1090   0.5763   2.8110   0.8274   3.4080   0.8025 -0.5965000 1.153000 
1 1 1    7   15   92 o   3.3690   0.5512   3.0250   0.8082   3.7130   0.7498 -0.6882000 1.102000 
1 1 1    7   15   93 o   2.7730   0.6290   2.0250   0.8000   3.5210   0.9709 -1.497000 1.258000 
1 1 1    7   15   94 o   4.8260   0.4909   5.5550   0.4771   4.0980   0.8582 1.456000 0.9819000 
1 1 1    7   15   95 o   1.9270   0.5388   2.3480   0.8160   1.5050   0.7038 0.8433000 1.078000 
1 1 1    7   15   96 o   4.1640   0.5377   3.9380   0.6521   4.3900   0.8551 -0.4520000 1.075000 
1 1 1    7   15   97 o   2.6890   0.6496   2.3890   0.8251   2.9890   1.0040 -0.6001000 1.299000 
1 1 1    7   15   98 o   4.6690   0.5186   5.4220   0.4613   3.9170   0.9290 1.504000 1.037000 
1 1 1    7   15   99 o   2.4440   0.6485   2.6410   0.9161   2.2470   0.9181 0.3942000 1.297000 
1 1 1    7   17    0 f   5.7290   0.6109   5.7290   0.6109   5.7290   0.6109 0.000000 0.000000 
1 1 1    7   17    1 o   14.640   0.2534   14.450   0.3709   14.840   0.3452 -0.3892000 0.5067000 
1 1 1    7   17    2 o   9.1410   0.3344   8.8060   0.4863   9.4760   0.4591 -0.6699000 0.6687000 
1 1 1    7   17    3 o   12.310   0.2803   12.450   0.3948   12.170   0.3979 0.2840000 0.5606000 
1 1 1    7   17    4 o   9.3870   0.3206   9.8320   0.4477   8.9420   0.4591 0.8902000 0.6412000 
1 1 1    7   17    5 o   18.920   0.2443   18.950   0.3519   18.890   0.3389 0.6025000E-01 0.4886000 
1 1 1    7   17    6 o   6.8970   0.4113   7.1300   0.5833   6.6640   0.5799 0.4654000 0.8225000 
1 1 1    7   17    7 o   19.710   0.2420   20.160   0.3463   19.270   0.3382 0.8963000 0.4840000 
1 1 1    7   17    8 f   24.180   0.2470   24.300   0.3493   24.060   0.3493 0.2424000 0.4940000 
1 1 1    7   17    9 o   10.010   0.3193   9.4210   0.4796   10.600   0.4217 -1.183000 0.6387000 
1 1 1    7   17   10 o   32.240   0.2698   32.380   0.3844   32.090   0.3786 0.2844000 0.5395000 
1 1 1    7   17   11 o   13.330   0.2729   13.060   0.3941   13.610   0.3776 -0.5501000 0.5458000 
1 1 1    7   17   12 o   16.640   0.2521   17.180   0.3654   16.100   0.3474 1.080000 0.5042000 
1 1 1    7   17   13 o   22.800   0.2461   22.970   0.3567   22.620   0.3391 0.3509000 0.4921000 
1 1 1    7   17   14 o   15.180   0.2574   14.990   0.3769   15.370   0.3507 -0.3748000 0.5148000 
1 1 1    7   17   15 o   16.890   0.3291   16.720   0.4870   17.060   0.4429 -0.3386000 0.6582000 
1 1 1    7   17   16 o   13.130   0.3648   12.900   0.5374   13.350   0.4933 -0.4474000 0.7295000 
1 1 1    7   17   17 o   8.5440   0.4460   9.0110   0.6565   8.0770   0.6038 0.9336000 0.8919000 
1 1 1    7   17   18 o   9.6420   0.4167   9.6680   0.6319   9.6160   0.5435 0.5166000E-01 0.8335000 
1 1 1    7   17   19 o   6.4780   0.5026   6.1440   0.6630   6.8120   0.7555 -0.6672000 1.005000 
1 1 1    7   17   20 o   11.160   0.3115   10.910   0.3824   11.400   0.4918 -0.4904000 0.6229000 
1 1 1    7   17   21 o   3.1580   0.7304   3.0050   0.9777   3.3110   1.0850 -0.3057000 1.461000 
1 1 1    7   17   22 o   25.810   0.3831   25.810   0.3831  ?   ?       ?      ? 
1 1 1    7   17   23 o   9.4860   0.5376   9.0880   0.4511   9.8840   0.9759 -0.7958000 1.075000 
1 1 1    7   17   24 o   11.910   0.4453   12.310   0.3649   11.520   0.8124 0.7857000 0.8906000 
1 1 1    7   17   25 o   8.9400   0.6182   9.6660   0.4321   8.2130   1.1580 1.453000 1.236000 
1 1 1    7   17   26 o   15.320   0.2572   15.590   0.3263   15.040   0.3977 0.5470000 0.5144000 
1 1 1    7   17   27 o   8.9390   0.3458   8.9890   0.4503   8.8900   0.5250 0.9942000E-01 0.6916000 
1 1 1    7   17   28 o   17.380   0.2501   17.290   0.3244   17.460   0.3807 -0.1685000 0.5002000 
1 1 1    7   17   29 o   3.2270   0.7295   3.0170   1.0190   3.4370   1.0450 -0.4198000 1.459000 
1 1 1    7   17   30 o   10.730   0.3064   10.550   0.4123   10.920   0.4535 -0.3674000 0.6129000 
1 1 1    7   17   31 o   5.1010   0.5728   5.3100   0.7461   4.8910   0.8693 0.4187000 1.146000 
1 1 1    7   17   32 o   13.430   0.3176   13.120   0.4280   13.740   0.4693 -0.6213000 0.6351000 
1 1 1    7   17   33 o   4.6440   0.6819   4.2830   0.9973   5.0050   0.9302 -0.7221000 1.364000 
1 1 1    7   17   34 o   9.6320   0.3411   9.4450   0.4619   9.8190   0.5019 -0.3741000 0.6821000 
1 1 1    7   17   35 o   20.410   0.2651   20.030   0.3775   20.800   0.3724 -0.7703000 0.5303000 
1 1 1    7   17   36 o   7.4460   0.5668   7.4880   0.9516   7.4030   0.6161 0.8560000E-01 1.134000 
1 1 1    7   17   37 o   13.600   0.3193   13.460   0.4850   13.740   0.4154 -0.2759000 0.6385000 
1 1 1    7   17   38 o   7.8510   0.4633   7.4670   0.7393   8.2340   0.5587 -0.7669000 0.9266000 
1 1 1    7   17   39 f   3.2270   0.7861   3.4810   1.1640   2.9740   1.0570 0.5069000 1.572000 
1 1 1    7   17   40 o   14.540   0.3062   14.320   0.4592   14.750   0.4053 -0.4295000 0.6125000 
1 1 1    7   17   41 f   2.8820   0.7855   3.0730   1.1730   2.6920   1.0450 0.3810000 1.571000 
1 1 1    7   17   42 o   16.220   0.2928   16.120   0.4446   16.310   0.3812 -0.1961000 0.5857000 
1 1 1    7   17   43 o   11.510   0.3651   10.980   0.5829   12.030   0.4396 -1.045000 0.7301000 
1 1 1    7   17   44 o   8.9850   0.4130   9.2160   0.6272   8.7540   0.5377 0.4620000 0.8261000 
1 1 1    7   17   45 o   14.120   0.3226   14.120   0.4976   14.130   0.4106 -0.1493000E-01 0.6452000 
1 1 1    7   17   46 f   4.0320   0.7472   5.2040   1.0500   2.8590   1.0630 2.344000 1.494000 
1 1 1    7   17   47 o   11.930   0.3700   11.450   0.5945   12.400   0.4407 -0.9550000 0.7400000 
1 1 1    7   17   48 o   8.9470   0.4168   9.2740   0.6327   8.6200   0.5429 0.6536000 0.8337000 
1 1 1    7   17   49 o   7.0800   0.5267   6.7040   0.8540   7.4560   0.6167 -0.7519000 1.053000 
1 1 1    7   17   50 o   8.8560   0.4341   8.8550   0.6700   8.8570   0.5523 -0.2351000E-02 0.8683000 
1 1 1    7   17   51 o   2.3850   0.7391   2.4560   1.0920   2.3140   0.9962 0.1418000 1.478000 
1 1 1    7   17   52 o   3.1290   0.8722   3.2040   1.3490   3.0530   1.1050 0.1504000 1.744000 
1 1 1    7   17   53 o   8.9650   0.5797   8.0290   1.0440   9.9010   0.5040 -1.872000 1.159000 
1 1 1    7   17   54 o   3.3460   0.8897   3.3340   1.4000   3.3580   1.0990 -0.2375000E-01 1.779000 
1 1 1    7   17   55 o   7.5350   0.5067   7.3060   0.8224   7.7640   0.5921 -0.4580000 1.013000 
1 1 1    7   17   56 o   7.2730   0.5304   6.7560   0.8730   7.7900   0.6026 -1.034000 1.061000 
1 1 1    7   17   57 o   7.9400   0.4854   8.1890   0.7555   7.6900   0.6096 0.4990000 0.9708000 
1 1 1    7   17   58 o   4.7780   0.9248   4.0200   1.2150   5.5360   1.3940 -1.517000 1.850000 
1 1 1    7   17   59 o   3.5080   0.9313   2.6460   1.1190   4.3700   1.4890 -1.723000 1.863000 
1 1 1    7   17   60 o   3.7140   0.9206   4.0820   1.2180   3.3470   1.3800 0.7341000 1.841000 
1 1 1    7   17   61 o   2.7760   0.7716   3.0840   1.1720   2.4690   1.0050 0.6149000 1.543000 
1 1 1    7   17   62 o   3.1340   0.7914   3.7400   1.2000   2.5270   1.0320 1.212000 1.583000 
1 1 1    7   17   63 o   3.5000   0.7839   3.5950   1.1650   3.4050   1.0500 0.1898000 1.568000 
1 1 1    7   17   64 o   5.2130   0.6734   5.6420   0.9748   4.7840   0.9292 0.8575000 1.347000 
1 1 1    7   17   65 o   3.3810   0.8067   4.1540   1.2500   2.6080   1.0200 1.545000 1.613000 
1 1 1    7   17   66 o   4.6260   0.7271   4.7710   1.1030   4.4810   0.9474 0.2906000 1.454000 
1 1 1    7   17   67 o   6.6470   0.5881   6.4750   0.8552   6.8190   0.8076 -0.3442000 1.176000 
1 1 1    7   17   68 o   6.1840   0.5555   5.7470   0.9338   6.6200   0.6018 -0.8731000 1.111000 
1 1 1    7   17   69 o   2.5640   0.6080   1.5820   0.7807   3.5460   0.9323 -1.964000 1.216000 
1 1 1    7   17   70 o   3.9440   0.7116   4.4250   1.0080   3.4630   1.0050 0.9621000 1.423000 
1 1 1    7   17   71 o   2.5680   0.6487   2.1210   0.9504   3.0150   0.8831 -0.8947000 1.297000 
1 1 1    7   17   72 o   2.7330   0.7057   2.9430   1.0850   2.5240   0.9027 0.4191000 1.411000 
1 1 1    7   17   73 o   2.2650   0.6687   2.3280   1.0110   2.2010   0.8756 0.1267000 1.337000 
1 1 1    7   17   74 o   3.0180   0.7271   2.6850   1.2030   3.3510   0.8178 -0.6660000 1.454000 
1 1 1    7   17   75 o   10.040   0.4633   9.0760   0.8403   10.990   0.3904 -1.918000 0.9266000 
1 1 1    7   17   76 o   5.8620   0.6496   5.9860   1.1860   5.7390   0.5297 0.2473000 1.299000 
1 1 1    7   17   77 o   1.8770   0.5677   1.5730   0.7353   2.1820   0.8653 -0.6084000 1.135000 
1 1 1    7   17   78 o   2.8980   0.6072   3.2340   0.8183   2.5620   0.8972 0.6720000 1.214000 
1 1 1    7   17   79 o   2.6180   0.5931   3.0980   0.8210   2.1380   0.8562 0.9602000 1.186000 
1 1 1    7   17   80 o   2.7750   0.6147   2.4550   0.8569   3.0940   0.8817 -0.6390000 1.229000 
1 1 1    7   17   81 o   2.9770   0.6046   2.5260   0.8499   3.4290   0.8601 -0.9030000 1.209000 
1 1 1    7   17   82 o   2.0480   0.5883   1.7990   0.7973   2.2960   0.8652 -0.4971000 1.177000 
1 1 1    7   17   83 o   2.5350   0.5801   3.2910   0.8655   1.7790   0.7727 1.512000 1.160000 
1 1 1    7   17   84 o   5.9340   0.3717   6.1810   0.5288   5.6860   0.5224 0.4952000 0.7434000 
1 1 1    7   17   85 o   2.0970   0.5856   2.0680   0.8125   2.1260   0.8436 -0.5786000E-01 1.171000 
1 1 1    7   17   86 o   7.8950   0.2901   8.4820   0.3889   7.3090   0.4306 1.173000 0.5803000 
1 1 1    7   17   87 o   2.4680   0.6303   2.3450   0.8212   2.5910   0.9565 -0.2462000 1.261000 
1 1 1    7   17   88 o   1.6750   0.5333   1.3350   0.6360   2.0160   0.8562 -0.6815000 1.067000 
1 1 1    7   17   89 o   2.8870   0.6045   2.8300   0.7948   2.9430   0.9112 -0.1124000 1.209000 
1 1 1    7   17   90 o   3.6240   0.5180   3.4910   0.7020   3.7570   0.7619 -0.2656000 1.036000 
1 1 1    7   17   91 o   2.3550   0.6126   2.5220   0.7974   2.1870   0.9301 0.3358000 1.225000 
1 1 1    7   17   92 o   2.9210   0.6232   2.7800   0.7829   3.0630   0.9697 -0.2827000 1.246000 
1 1 1    7   17   93 o   2.6030   0.5835   2.1140   0.8059   3.0920   0.8442 -0.9780000 1.167000 
1 1 1    7   17   94 o   1.9360   0.5578   1.9860   0.7792   1.8850   0.7984 0.1015000 1.116000 
1 1 1    7   19    0 o   8.3790   0.6392   8.3790   0.6392   8.3790   0.6392 0.000000 0.000000 
1 1 1    7   19    1 o   10.830   0.4159   11.160   0.4957   10.500   0.6679 0.6586000 0.8318000 
1 1 1    7   19    2 f   11.440   0.3681   11.350   0.4328   11.530   0.5955 -0.1789000 0.7361000 
1 1 1    7   19    3 o   16.700   0.3476   16.750   0.4285   16.650   0.5474 0.1069000 0.6952000 
1 1 1    7   19    4 o   13.750   0.3334   13.700   0.3831   13.800   0.5458 -0.9377000E-01 0.6668000 
1 1 1    7   19    5 f   11.350   0.3216   11.200   0.4226   11.500   0.4849 -0.3038000 0.6432000 
1 1 1    7   19    6 o   15.860   0.2822   15.990   0.3680   15.740   0.4279 0.2541000 0.5644000 
1 1 1    7   19    7 o   19.740   0.3524   20.030   0.3390   19.460   0.6180 0.5681000 0.7049000 
1 1 1    7   19    8 o   12.880   0.4216   12.630   0.3957   13.140   0.7445 -0.5076000 0.8432000 
1 1 1    7   19    9 o   9.9730   0.4931   9.0600   0.5203   10.890   0.8378 -1.825000 0.9862000 
1 1 1    7   19   10 o   21.600   0.3379   21.290   0.3283   21.910   0.5908 -0.6240000 0.6759000 
1 1 1    7   19   11 o   4.6870   0.8590   4.8740   0.8823   4.5010   1.4740 0.3730000 1.718000 
1 1 1    7   19   12 o   11.600   0.3238   11.000   0.4585   12.200   0.4573 -1.200000 0.6475000 
1 1 1    7   19   13 o   4.2570   0.7759   4.3300   0.9522   4.1850   1.2250 0.1458000 1.552000 
1 1 1    7   19   14 o   11.560   0.3910   11.830   0.4401   11.300   0.6463 0.5310000 0.7819000 
1 1 1    7   19   15 o   11.900   0.3698   11.860   0.4053   11.950   0.6186 -0.8714000E-01 0.7396000 
1 1 1    7   19   16 o   5.3220   0.6805   5.7450   0.7622   4.8990   1.1280 0.8462000 1.361000 
1 1 1    7   19   17 o   9.3100   0.4248   9.4570   0.5052   9.1640   0.6831 0.2929000 0.8496000 
1 1 1    7   19   18 o   9.4170   0.4150   9.3070   0.5032   9.5280   0.6601 -0.2203000 0.8300000 
1 1 1    7   19   19 o   18.980   0.3157   18.580   0.3544   19.380   0.5226 -0.8022000 0.6314000 
1 1 1    7   19   20 o   3.6690   0.8048   4.2880   1.0110   3.0490   1.2520 1.240000 1.610000 
1 1 1    7   19   21 o   19.430   0.3087   19.110   0.3549   19.760   0.5053 -0.6493000 0.6175000 
1 1 1    7   19   22 o   14.170   0.3405   14.490   0.3899   13.850   0.5584 0.6436000 0.6811000 
1 1 1    7   19   23 o   19.070   0.3141   18.500   0.3675   19.650   0.5095 -1.142000 0.6282000 
1 1 1    7   19   24 o   7.5540   0.4907   8.0150   0.6181   7.0930   0.7623 0.9216000 0.9814000 
1 1 1    7   19   25 o   6.7120   0.5786   7.1810   0.8094   6.2440   0.8269 0.9375000 1.157000 
1 1 1    7   19   26 o   5.2550   0.7132   4.4110   1.1500   6.0990   0.8443 -1.689000 1.426000 
1 1 1    7   19   27 o   9.5900   0.4010   10.540   0.4769   8.6410   0.6447 1.898000 0.8019000 
1 1 1    7   19   28 o   7.3160   0.8997   7.6140   0.6008   7.0180   1.6960 0.5970000 1.799000 
1 1 1    7   19   29 o   13.850   0.5481   14.410   0.3986   13.300   1.0210 1.103000 1.096000 
1 1 1    7   19   30 o   2.8570   0.6955   3.9060   1.0780   1.8080   0.8793 2.098000 1.391000 
1 1 1    7   19   31 o   14.950   0.3056   15.090   0.4004   14.810   0.4619 0.2798000 0.6113000 
1 1 1    7   19   32 o   8.9610   0.4240   8.7800   0.5893   9.1420   0.6099 -0.3621000 0.8480000 
1 1 1    7   19   33 o   11.090   0.3646   10.900   0.5071   11.280   0.5239 -0.3867000 0.7291000 
1 1 1    7   19   34 o   12.770   0.3279   12.600   0.4453   12.940   0.4814 -0.3474000 0.6558000 
1 1 1    7   19   35 o   9.3120   0.4382   9.0910   0.5757   9.5340   0.6607 -0.4431000 0.8764000 
1 1 1    7   19   36 o   13.550   0.3377   13.410   0.4264   13.690   0.5237 -0.2735000 0.6754000 
1 1 1    7   19   37 o   13.770   0.3271   13.770   0.4479   13.770   0.4769 -0.6523000E-03 0.6542000 
1 1 1    7   19   38 o   9.3790   0.4534   9.4900   0.6870   9.2690   0.5917 0.2201000 0.9067000 
1 1 1    7   19   39 o   3.4100   0.8467   2.7640   1.2620   4.0570   1.1290 -1.294000 1.693000 
1 1 1    7   19   40 o   14.020   0.3475   13.590   0.5325   14.440   0.4466 -0.8517000 0.6950000 
1 1 1    7   19   41 o   4.7220   0.8246   4.5590   1.2580   4.8860   1.0670 -0.3274000 1.649000 
1 1 1    7   19   42 o   10.570   0.4230   10.680   0.6476   10.470   0.5443 0.2086000 0.8460000 
1 1 1    7   19   43 o   4.1830   0.9591   4.4470   1.5200   3.9190   1.1700 0.5284000 1.918000 
1 1 1    7   19   44 o   6.4610   0.8062   5.9940   1.4160   6.9280   0.7705 -0.9339000 1.612000 
1 1 1    7   19   45 o   4.1040   0.9863   4.3840   1.5900   3.8230   1.1670 0.5616000 1.973000 
1 1 1    7   19   46 o   9.6190   0.4610   9.4060   0.7123   9.8320   0.5853 -0.4255000 0.9219000 
1 1 1    7   19   47 o   2.7090   0.8017   2.8780   1.1860   2.5390   1.0790 0.3386000 1.603000 
1 1 1    7   19   48 o   6.4380   0.6246   6.0990   1.0170   6.7760   0.7249 -0.6764000 1.249000 
1 1 1    7   19   49 o   4.2510   0.9310   4.9400   1.1660   3.5620   1.4520 1.379000 1.862000 
1 1 1    7   19   50 o   4.5550   0.8662   5.9050   1.0030   3.2050   1.4120 2.700000 1.732000 
1 1 1    7   19   51 o   5.7540   0.9489   5.1450   1.1920   6.3630   1.4770 -1.218000 1.898000 
1 1 1    7   19   52 o   2.8260   0.8103   2.2560   1.0390   3.3950   1.2440 -1.139000 1.621000 
1 1 1    7   19   53 o   7.9120   0.5434   7.9370   0.7590   7.8870   0.7778 0.4960000E-01 1.087000 
1 1 1    7   19   54 o   4.6390   0.8494   4.6660   1.1910   4.6110   1.2120 0.5558000E-01 1.699000 
1 1 1    7   19   55 o   12.370   0.3765   11.380   0.5108   13.360   0.5532 -1.980000 0.7530000 
1 1 1    7   19   56 o   5.9110   0.5724   5.9980   0.8502   5.8230   0.7665 0.1752000 1.145000 
1 1 1    7   19   57 o   3.8220   0.7389   4.6570   1.0150   2.9870   1.0740 1.670000 1.478000 
1 1 1    7   19   58 o   2.9920   0.7504   2.6870   1.0720   3.2970   1.0500 -0.6102000 1.501000 
1 1 1    7   19   59 o   2.3980   0.7012   2.9070   1.0940   1.8880   0.8779 1.020000 1.402000 
1 1 1    7   19   60 f   2.9870   0.7467   3.5230   1.1110   2.4510   0.9975 1.072000 1.493000 
1 1 1    7   19   61 o   2.8040   0.7748   2.5440   1.1320   3.0650   1.0580 -0.5213000 1.550000 
1 1 1    7   19   62 o   3.9390   0.7741   3.6060   1.2680   4.2730   0.8884 -0.6673000 1.548000 
1 1 1    7   19   63 o   2.2020   0.6941   2.0620   0.9794   2.3420   0.9839 -0.2800000 1.388000 
1 1 1    7   19   64 o   3.0700   0.7871   3.9990   1.2730   2.1420   0.9261 1.857000 1.574000 
1 1 1    7   19   65 o   1.9670   0.6309   1.8720   0.8621   2.0630   0.9214 -0.1910000 1.262000 
1 1 1    7   19   66 o   2.4950   0.6954   2.2460   0.9508   2.7440   1.0150 -0.4982000 1.391000 
1 1 1    7   19   67 o   1.9730   0.6277   1.7610   0.8305   2.1850   0.9414 -0.4240000 1.255000 
1 1 1    7   19   68 o   3.9240   0.7028   3.7060   1.0620   4.1430   0.9213 -0.4363000 1.406000 
1 1 1    7   19   69 o   3.6470   0.6788   2.7780   1.0620   4.5160   0.8460 -1.738000 1.358000 
1 1 1    7   19   70 o   2.9990   0.7572   3.1160   1.0810   2.8810   1.0610 0.2354000 1.514000 
1 1 1    7   19   71 o   2.4240   0.6969   2.6250   1.0240   2.2230   0.9456 0.4020000 1.394000 
1 1 1    7   19   72 o   2.2440   0.6711   2.2640   0.9587   2.2230   0.9395 0.4154000E-01 1.342000 
1 1 1    7   19   73 o   2.2370   0.6667   2.1440   0.9199   2.3300   0.9652 -0.1857000 1.333000 
1 1 1    7   19   74 f   3.0760   0.7110   3.4140   1.0060   2.7380   1.0050 0.6765000 1.422000 
1 1 1    7   19   75 o   3.3350   0.7039   3.0620   1.1540   3.6080   0.8066 -0.5456000 1.408000 
1 1 1    7   19   76 f   2.9670   0.7092   2.8110   1.1110   3.1230   0.8815 -0.3119000 1.418000 
1 1 1    7   19   77 o   1.6920   0.5644   1.9080   0.8800   1.4770   0.7070 0.4306000 1.129000 
1 1 1    7   19   78 o   4.8760   0.4840   4.1720   0.8011   5.5800   0.5433 -1.408000 0.9680000 
1 1 1    7   19   79 o   4.4950   0.5237   3.9140   0.8663   5.0760   0.5887 -1.162000 1.047000 
1 1 1    7   19   80 o   2.8130   0.6688   2.6360   0.9442   2.9900   0.9475 -0.3548000 1.338000 
1 1 1    7   19   81 o   2.1750   0.6063   2.7260   0.9436   1.6250   0.7616 1.101000 1.213000 
1 1 1    7   19   82 o   2.1070   0.6308   2.1310   0.8967   2.0830   0.8874 0.4834000E-01 1.262000 
1 1 1    7   19   83 o   2.5680   0.6009   2.6290   0.7965   2.5080   0.8999 0.1213000 1.202000 
1 1 1    7   19   84 o   1.9980   0.6010   1.8050   0.7673   2.1910   0.9252 -0.3862000 1.202000 
1 1 1    7   19   85 o   2.5880   0.6344   1.9290   0.7848   3.2470   0.9971 -1.319000 1.269000 
1 1 1    7   19   86 o   2.7440   0.5971   1.8100   0.7542   3.6770   0.9259 -1.867000 1.194000 
1 1 1    7   19   87 o   1.9940   0.5522   2.3630   0.8224   1.6260   0.7370 0.7373000 1.104000 
1 1 1    7   19   88 o   2.4920   0.5866   2.8330   0.8073   2.1510   0.8513 0.6816000 1.173000 
1 1 1    7   21    0 o   3.2110   1.1650   3.2110   1.1650   3.2110   1.1650 0.000000 0.000000 
1 1 1    7   21    1 o   3.1430   0.7895   2.5040   1.0830   3.7810   1.1500 -1.277000 1.579000 
1 1 1    7   21    2 o   2.8950   0.7623   3.6790   1.1760   2.1110   0.9696 1.568000 1.525000 
1 1 1    7   21    3 o   15.670   0.3060   15.210   0.4072   16.120   0.4567 -0.9093000 0.6119000 
1 1 1    7   21    4 o   4.3290   0.8091   3.4610   1.1980   5.1980   1.0880 -1.737000 1.618000 
1 1 1    7   21    5 o   10.130   0.3894   9.8140   0.5171   10.440   0.5825 -0.6285000 0.7789000 
1 1 1    7   21    6 o   2.8080   0.8010   2.4000   1.0330   3.2160   1.2250 -0.8164000 1.602000 
1 1 1    7   21    7 o   5.3500   0.7538   5.4920   0.9661   5.2070   1.1580 0.2847000 1.508000 
1 1 1    7   21    8 o   3.3360   0.7833   2.3690   1.0190   4.3030   1.1900 -1.933000 1.567000 
1 1 1    7   21    9 o   7.1180   0.5319   6.4340   0.7817   7.8020   0.7215 -1.368000 1.064000 
1 1 1    7   21   10 o   6.0140   0.6273   5.8050   0.9081   6.2230   0.8655 -0.4182000 1.255000 
1 1 1    7   21   11 o   2.9330   0.8094   2.2910   1.0140   3.5740   1.2620 -1.283000 1.619000 
1 1 1    7   21   12 o   2.7790   0.8389   2.8130   1.1260   2.7450   1.2440 0.6797000E-01 1.678000 
1 1 1    7   21   13 o   5.3710   0.7781   4.4070   1.1380   6.3350   1.0610 -1.927000 1.556000 
1 1 1    7   21   14 o   2.7740   0.8209   3.3270   1.2630   2.2220   1.0480 1.105000 1.642000 
1 1 1    7   21   15 o   4.1440   0.9261   3.9980   1.2940   4.2900   1.3250 -0.2924000 1.852000 
1 1 1    7   21   16 o   7.8580   0.6225   7.2430   0.9306   8.4730   0.8272 -1.230000 1.245000 
1 1 1    7   21   17 o   4.9010   0.8882   4.7610   1.2480   5.0410   1.2640 -0.2800000 1.776000 
1 1 1    7   21   18 o   14.910   0.3969   14.960   0.5401   14.860   0.5818 0.9913000E-01 0.7938000 
1 1 1    7   21   19 o   4.4790   0.8333   2.9630   1.2650   5.9950   1.0850 -3.032000 1.667000 
1 1 1    7   21   20 o   9.8380   0.6521   9.1480   1.1060   10.530   0.6916 -1.379000 1.304000 
1 1 1    7   21   21 o   2.7550   0.8446   2.4600   1.1180   3.0500   1.2660 -0.5893000 1.689000 
1 1 1    7   21   22 o   4.5030   0.9491   4.4940   1.3640   4.5110   1.3200 -0.1726000E-01 1.898000 
1 1 1    7   21   23 o   8.5140   0.5749   8.3330   0.8122   8.6960   0.8139 -0.3633000 1.150000 
1 1 1    7   21   24 o   9.9130   0.5125   9.5070   0.7337   10.320   0.7157 -0.8121000 1.025000 
1 1 1    7   21   25 o   14.290   0.4125   13.930   0.5675   14.650   0.5988 -0.7232000 0.8250000 
1 1 1    7   21   26 o   18.470   0.3619   18.100   0.4774   18.840   0.5439 -0.7364000 0.7237000 
1 1 1    7   21   27 o   9.4790   0.5180   9.0490   0.7464   9.9090   0.7183 -0.8601000 1.036000 
1 1 1    7   21   28 o   6.6650   0.7248   5.8800   1.1470   7.4500   0.8865 -1.570000 1.450000 
1 1 1    7   21   29 o   3.8250   1.0180   3.9920   1.5090   3.6580   1.3670 0.3340000 2.037000 
1 1 1    7   21   30 o   6.1160   0.9145   5.4140   1.5140   6.8180   1.0260 -1.403000 1.829000 
1 1 1    7   21   31 o   9.0360   0.5575   8.3130   0.8132   9.7600   0.7628 -1.446000 1.115000 
1 1 1    7   21   32 o   4.7700   1.6070   4.7700   1.6070  ?   ?       ?      ? 
1 1 1    7   21   33 o   12.720   0.4938   12.580   0.7666   12.860   0.6225 -0.2752000 0.9875000 
1 1 1    7   21   34 o   4.1340   0.9645   4.9570   1.4580   3.3110   1.2630 1.646000 1.929000 
1 1 1    7   21   35 o   6.6080   0.6304   8.2560   0.7732   4.9610   0.9960 3.295000 1.261000 
1 1 1    7   21   36 o   2.6110   0.7824   2.5710   1.1170   2.6510   1.0960 -0.8045000E-01 1.565000 
1 1 1    7   21   37 o   8.6750   0.4471   8.7660   0.6480   8.5830   0.6163 0.1827000 0.8942000 
1 1 1    7   21   38 o   3.5720   0.8864   3.5850   1.2410   3.5580   1.2660 0.2665000E-01 1.773000 
1 1 1    7   21   39 o   3.8870   1.2400   3.8870   1.2400  ?   ?       ?      ? 
1 1 1    7   21   40 o   3.6870   0.8796   4.4990   1.2090   2.8750   1.2780 1.625000 1.759000 
1 1 1    7   21   41 o   4.4880   1.0100   4.3680   1.4470   4.6090   1.4090 -0.2414000 2.019000 
1 1 1    7   21   42 f   3.5290   0.9316   3.7620   1.4790   3.2970   1.1330 0.4653000 1.863000 
1 1 1    7   21   43 f   7.9800   0.6106   7.4100   1.0710   8.5510   0.5871 -1.140000 1.221000 
1 1 1    7   21   44 o   4.6200   0.8355   4.3070   1.3840   4.9330   0.9363 -0.6260000 1.671000 
1 1 1    7   21   45 o   2.5760   0.7883   2.8290   1.2290   2.3240   0.9876 0.5047000 1.577000 
1 1 1    7   21   46 o   3.6430   0.8704   4.2440   1.3390   3.0420   1.1120 1.203000 1.741000 
1 1 1    7   21   47 o   3.6380   0.8134   4.1840   1.1850   3.0920   1.1150 1.092000 1.627000 
1 1 1    7   21   48 o   3.5320   0.7760   3.5590   1.1110   3.5060   1.0830 0.5277000E-01 1.552000 
1 1 1    7   21   49 o   2.5100   0.6961   3.1930   1.0970   1.8270   0.8577 1.367000 1.392000 
1 1 1    7   21   50 o   2.6670   0.7408   2.7280   1.0440   2.6050   1.0510 0.1221000 1.482000 
1 1 1    7   21   51 o   3.4660   0.7373   3.3230   1.0360   3.6090   1.0490 -0.2868000 1.475000 
1 1 1    7   21   52 o   2.2330   0.6657   2.6030   1.0070   1.8620   0.8712 0.7412000 1.331000 
1 1 1    7   21   53 o   2.7010   0.7065   2.3830   0.9465   3.0190   1.0490 -0.6358000 1.413000 
1 1 1    7   21   54 o   1.9030   0.6050   2.0290   0.8782   1.7770   0.8324 0.2523000 1.210000 
1 1 1    7   21   55 o   3.3940   0.6805   4.2110   0.8943   2.5780   1.0260 1.633000 1.361000 
1 1 1    7   21   56 o   2.3360   0.6770   2.0960   0.9006   2.5760   1.0110 -0.4806000 1.354000 
1 1 1    7   21   57 o   2.8820   0.6991   2.2160   0.9232   3.5490   1.0500 -1.333000 1.398000 
1 1 1    7   21   58 o   4.3290   0.6224   3.7190   0.9398   4.9390   0.8162 -1.219000 1.245000 
1 1 1    7   21   59 o   2.3760   0.6551   1.7260   0.8005   3.0260   1.0370 -1.300000 1.310000 
1 1 1    7   21   60 o   2.7020   0.6594   3.3550   0.9593   2.0480   0.9051 1.307000 1.319000 
1 1 1    7   21   61 o   2.2560   0.6478   1.6790   0.7886   2.8330   1.0280 -1.154000 1.296000 
1 1 1    7   21   62 o   2.3970   0.6543   1.7780   0.8146   3.0160   1.0240 -1.239000 1.309000 
1 1 1    7   21   63 o   2.1900   0.6480   1.9070   0.8491   2.4730   0.9790 -0.5659000 1.296000 
1 1 1    7   21   64 o   2.2490   0.6580   2.0430   0.8736   2.4550   0.9842 -0.4127000 1.316000 
1 1 1    7   21   65 o   2.8050   0.6137   3.7450   0.8848   1.8650   0.8508 1.880000 1.227000 
1 1 1    7   21   66 o   2.4390   0.6764   2.1130   0.8897   2.7650   1.0190 -0.6520000 1.353000 
1 1 1    7   21   67 o   2.3260   0.6475   3.2490   1.0930   1.4030   0.6940 1.845000 1.295000 
1 1 1    7   21   68 o   3.3540   0.7286   3.0190   1.0740   3.6890   0.9848 -0.6700000 1.457000 
1 1 1    7   21   69 o   2.5490   0.6761   1.9260   0.8911   3.1720   1.0170 -1.247000 1.352000 
1 1 1    7   21   70 o   2.2080   0.6543   2.1870   0.9084   2.2290   0.9420 -0.4203000E-01 1.309000 
1 1 1    7   21   71 o   1.8020   0.5848   1.8750   0.8462   1.7290   0.8075 0.1453000 1.170000 
1 1 1    7   21   72 f   2.0550   0.6318   2.1390   0.9174   1.9700   0.8688 0.1690000 1.264000 
1 1 1    7   21   73 o   2.3830   0.6945   2.5890   0.9528   2.1770   1.0110 0.4128000 1.389000 
1 1 1    7   21   74 f   2.9180   0.7605   2.8260   0.9504   3.0090   1.1880 -0.1837000 1.521000 
1 1 1    7   21   75 o   1.9360   0.6079   1.8330   0.8274   2.0390   0.8908 -0.2062000 1.216000 
1 1 1    7   21   76 o   2.2060   0.6448   2.2350   0.9165   2.1780   0.9074 0.5668000E-01 1.290000 
1 1 1    7   21   77 o   2.2690   0.6550   2.3480   0.9368   2.1900   0.9157 0.1583000 1.310000 
1 1 1    7   21   78 o   2.2610   0.6621   2.3180   0.9436   2.2040   0.9290 0.1143000 1.324000 
1 1 1    7   21   79 o   2.9560   0.6933   3.0000   0.9659   2.9110   0.9947 0.8905000E-01 1.387000 
1 1 1    7   21   80 f   2.3410   0.6494   2.6900   0.9686   1.9930   0.8652 0.6971000 1.299000 
1 1 1    7   21   81 o   2.3780   0.6041   1.9450   0.8557   2.8110   0.8529 -0.8661000 1.208000 
1 1 1    7   23    0 o   2.4810   1.0410   2.4810   1.0410   2.4810   1.0410 0.000000 0.000000 
1 1 1    7   23    1 o   6.6740   0.5173   6.5050   0.7481   6.8440   0.7145 -0.3390000 1.035000 
1 1 1    7   23    2 o   2.3810   0.7121   2.8990   1.1180   1.8630   0.8822 1.036000 1.424000 
1 1 1    7   23    3 o   2.5620   0.7191   3.4090   1.1730   1.7150   0.8323 1.694000 1.438000 
1 1 1    7   23    4 o   3.7920   0.8068   4.3770   1.1150   3.2070   1.1660 1.170000 1.614000 
1 1 1    7   23    5 o   2.8470   0.7883   2.6080   1.0990   3.0870   1.1310 -0.4791000 1.577000 
1 1 1    7   23    6 o   2.3930   0.7095   1.7630   0.8456   3.0240   1.1390 -1.261000 1.419000 
1 1 1    7   23    7 o   3.0200   0.7713   3.5860   1.1390   2.4540   1.0410 1.131000 1.543000 
1 1 1    7   23    8 o   7.2910   0.5132   6.9640   0.7605   7.6180   0.6894 -0.6541000 1.026000 
1 1 1    7   23    9 o   6.7060   0.5306   6.5240   0.7741   6.8870   0.7259 -0.3635000 1.061000 
1 1 1    7   23   10 o   5.0710   0.8237   4.7850   0.9654   5.3580   1.3350 -0.5730000 1.647000 
1 1 1    7   23   11 o   8.7380   0.5243   8.0920   0.6016   9.3840   0.8588 -1.292000 1.049000 
1 1 1    7   23   12 o   5.0030   0.7911   3.3300   1.0630   6.6760   1.1720 -3.346000 1.582000 
1 1 1    7   23   13 o   5.2810   0.7772   4.5570   0.8374   6.0040   1.3090 -1.447000 1.554000 
1 1 1    7   23   14 o   9.9230   0.4595   8.5500   0.4869   11.300   0.7794 -2.746000 0.9190000 
1 1 1    7   23   15 o   4.6620   0.8466   4.3730   0.8656   4.9510   1.4550 -0.5784000 1.693000 
1 1 1    7   23   16 o   5.3290   0.8067   4.9120   0.8164   5.7460   1.3920 -0.8338000 1.613000 
1 1 1    7   23   17 o   2.9240   0.8473   1.7870   0.8445   4.0620   1.4690 -2.275000 1.695000 
1 1 1    7   23   18 o   4.0640   0.8516   4.3390   1.0210   3.7890   1.3630 0.5497000 1.703000 
1 1 1    7   23   19 o   3.2850   0.8572   2.4560   1.0350   4.1140   1.3670 -1.658000 1.714000 
1 1 1    7   23   20 o   4.0410   0.8514   2.7780   1.0780   5.3040   1.3180 -2.526000 1.703000 
1 1 1    7   23   21 o   8.6350   0.4725   7.4310   0.5051   9.8390   0.7986 -2.408000 0.9449000 
1 1 1    7   23   22 o   7.6580   0.5298   6.5030   0.6673   8.8130   0.8231 -2.310000 1.060000 
1 1 1    7   23   23 o   9.1990   0.4307   8.1630   0.4616   10.240   0.7272 -2.073000 0.8613000 
1 1 1    7   23   24 o   4.0970   0.8355   3.5700   0.9064   4.6250   1.4040 -1.056000 1.671000 
1 1 1    7   23   25 o   4.2020   0.8154   3.5710   0.8532   4.8330   1.3900 -1.261000 1.631000 
1 1 1    7   23   26 o   2.5680   0.9159   2.5680   0.9159  ?   ?       ?      ? 
1 1 1    7   23   27 o   3.9130   0.7792   3.9130   0.7792  ?   ?       ?      ? 
1 1 1    7   23   28 o   6.2090   0.6247   6.6430   0.4651   5.7760   1.1600 0.8671000 1.249000 
1 1 1    7   23   29 o   3.1070   0.7671   2.4510   0.8974   3.7630   1.2440 -1.312000 1.534000 
1 1 1    7   23   30 o   2.6590   0.6977   2.2840   0.8818   3.0330   1.0810 -0.7488000 1.395000 
1 1 1    7   23   31 o   2.6510   0.6859   1.9860   0.8358   3.3160   1.0880 -1.330000 1.372000 
1 1 1    7   23   32 o   2.9840   0.7239   2.5760   0.9233   3.3920   1.1150 -0.8159000 1.448000 
1 1 1    7   23   33 o   4.0110   0.6878   4.0770   0.8511   3.9440   1.0810 0.1322000 1.376000 
1 1 1    7   23   34 o   2.4970   0.6947   2.7640   0.9912   2.2310   0.9735 0.5326000 1.389000 
1 1 1    7   23   35 o   2.7090   0.7376   2.4080   0.8698   3.0090   1.1910 -0.6014000 1.475000 
1 1 1    7   23   36 o   4.3610   0.7183   4.9720   0.5750   3.7500   1.3160 1.222000 1.437000 
1 1 1    7   23   37 o   2.8660   0.6928   2.4560   0.8558   3.2760   1.0900 -0.8205000 1.386000 
1 1 1    7   23   38 o   3.0700   0.6713   2.5110   0.8638   3.6280   1.0280 -1.117000 1.343000 
1 1 1    7   23   39 o   2.6220   0.6504   2.8050   0.8451   2.4390   0.9889 0.3657000 1.301000 
1 1 1    7   23   40 o   3.4220   0.6622   2.8500   0.8406   3.9950   1.0230 -1.145000 1.324000 
1 1 1    7   23   41 o   2.4840   0.7324   1.6350   0.7397   3.3320   1.2640 -1.697000 1.465000 
1 1 1    7   23   42 f   2.9710   0.7646   2.0200   0.8384   3.9230   1.2790 -1.902000 1.529000 
1 1 1    7   23   43 o   2.1680   0.6377   1.4860   0.7005   2.8500   1.0660 -1.363000 1.275000 
1 1 1    7   23   44 o   1.9370   0.6135   1.9420   0.8588   1.9310   0.8763 0.1153000E-01 1.227000 
1 1 1    7   23   45 o   2.9160   0.6357   3.4130   0.8068   2.4180   0.9825 0.9945000 1.271000 
1 1 1    7   23   46 f   3.0040   0.7149   2.5330   0.9638   3.4750   1.0560 -0.9425000 1.430000 
1 1 1    7   23   47 o   3.7470   0.6894   3.8570   0.9396   3.6370   1.0090 0.2202000 1.379000 
1 1 1    7   23   48 o   4.0680   0.6589   3.8280   0.9102   4.3070   0.9531 -0.4783000 1.318000 
1 1 1    7   23   49 o   5.6330   0.4855   5.4310   0.6773   5.8340   0.6959 -0.4036000 0.9710000 
1 1 1    7   23   50 o   3.6140   0.6836   3.0330   0.9699   4.1950   0.9636 -1.162000 1.367000 
1 1 1    7   23   51 o   2.6800   0.6241   1.6120   0.7663   3.7470   0.9853 -2.135000 1.248000 
1 1 1    7   23   52 o   2.9830   0.6955   2.4020   0.9625   3.5650   1.0040 -1.164000 1.391000 
1 1 1    7   23   53 o   1.6670   0.5716   1.6910   0.8361   1.6430   0.7798 0.4758000E-01 1.143000 
1 1 1    7   23   54 o   3.5310   0.6621   2.9670   0.9861   4.0940   0.8837 -1.127000 1.324000 
1 1 1    7   23   55 o   2.1910   0.6253   1.6360   0.7767   2.7460   0.9802 -1.110000 1.251000 
1 1 1    7   23   56 o   1.9090   0.6128   1.7730   0.8251   2.0450   0.9062 -0.2716000 1.226000 
1 1 1    7   23   57 o   2.1330   0.6361   2.3910   0.9499   1.8740   0.8463 0.5170000 1.272000 
1 1 1    7   23   58 f   2.8230   0.7423   3.1130   1.1040   2.5330   0.9930 0.5802000 1.485000 
1 1 1    7   23   59 o   2.4160   0.6999   2.5360   1.0350   2.2950   0.9419 0.2408000 1.400000 
1 1 1    7   23   60 o   2.6490   0.7206   3.1310   1.0990   2.1660   0.9322 0.9651000 1.441000 
1 1 1    7   23   61 o   2.5440   0.6770   2.7270   0.9548   2.3620   0.9600 0.3656000 1.354000 
1 1 1    7   23   62 o   2.1440   0.6384   1.8150   0.8210   2.4730   0.9777 -0.6577000 1.277000 
1 1 1    7   23   63 o   2.5690   0.6689   2.9680   0.9623   2.1700   0.9295 0.7987000 1.338000 
1 1 1    7   23   64 o   2.7530   0.7294   3.0360   0.9977   2.4690   1.0640 0.5669000 1.459000 
1 1 1    7   23   65 o   1.9520   0.6358   1.9370   0.8672   1.9680   0.9301 -0.3114000E-01 1.272000 
1 1 1    7   23   66 o   2.4600   0.7352   1.8760   0.8401   3.0450   1.2070 -1.168000 1.470000 
1 1 1    7   23   67 o   2.2500   0.6454   1.7590   0.8072   2.7420   1.0070 -0.9836000 1.291000 
1 1 1    7   23   68 o   2.6450   0.6903   1.6850   0.7819   3.6060   1.1380 -1.921000 1.381000 
1 1 1    7   23   69 o   2.9360   0.7341   2.3280   0.9211   3.5440   1.1430 -1.216000 1.468000 
1 1 1    7   23   70 o   2.3740   0.6939   1.7890   0.8232   2.9590   1.1170 -1.170000 1.388000 
1 1 1    7   23   71 o   2.2580   0.6851   2.1020   0.8962   2.4150   1.0370 -0.3122000 1.370000 
1 1 1    7   23   72 o   2.0220   0.6048   1.5790   0.7546   2.4650   0.9453 -0.8867000 1.210000 
1 1 1    7   23   73 o   2.0680   0.6237   2.3180   0.9314   1.8190   0.8298 0.4986000 1.247000 
1 1 1    7   25    0 o   1.7690   0.7942   1.7690   0.7942   1.7690   0.7942 0.000000 0.000000 
1 1 1    7   25    1 f   1.7010   0.5352   1.8430   0.7801   1.5580   0.7330 0.2851000 1.070000 
1 1 1    7   25    2 o   1.8380   0.5674   1.8370   0.7871   1.8400   0.8174 -0.3232000E-02 1.135000 
1 1 1    7   25    3 o   2.7800   0.5489   1.4960   0.7009   4.0630   0.8448 -2.567000 1.098000 
1 1 1    7   25    4 o   2.4180   0.6337   2.0810   0.8328   2.7540   0.9554 -0.6732000 1.267000 
1 1 1    7   25    5 o   2.4990   0.6126   2.9650   0.8587   2.0330   0.8739 0.9325000 1.225000 
1 1 1    7   25    6 o   1.6180   0.5307   1.5940   0.7296   1.6420   0.7710 -0.4787000E-01 1.061000 
1 1 1    7   25    7 o   3.1120   0.7471   2.6400   0.8783   3.5850   1.2090 -0.9456000 1.494000 
1 1 1    7   25    8 o   1.9380   0.5945   2.1320   0.8300   1.7430   0.8514 0.3890000 1.189000 
1 1 1    7   25    9 o   3.3270   0.6600   3.7250   0.7233   2.9290   1.1040 0.7963000 1.320000 
1 1 1    7   25   10 o   2.8130   0.8551   2.8130   0.8551  ?   ?       ?      ? 
1 1 1    7   25   11 o   1.9980   0.8134   1.9980   0.8134  ?   ?       ?      ? 
1 1 1    7   25   12 o   1.9290   0.7977   1.9290   0.7977  ?   ?       ?      ? 
1 1 1    7   25   13 o   2.9610   0.5946   3.8690   0.7043   2.0540   0.9582 1.814000 1.189000 
1 1 1    7   25   14 o   2.7300   0.6743   2.9840   0.8306   2.4760   1.0620 0.5072000 1.349000 
1 1 1    7   25   15 o   2.7290   0.6711   2.9610   0.8515   2.4980   1.0370 0.4623000 1.342000 
1 1 1    7   25   16 o   4.0230   0.6392   3.6820   0.7623   4.3650   1.0260 -0.6830000 1.278000 
1 1 1    7   25   17 o   3.2420   0.6924   2.6140   0.8686   3.8700   1.0790 -1.255000 1.385000 
1 1 1    7   25   18 o   3.7310   0.6669   3.8630   0.7333   3.5990   1.1140 0.2635000 1.334000 
1 1 1    7   25   19 o   2.1160   0.6231   2.3250   0.8511   1.9070   0.9104 0.4183000 1.246000 
1 1 1    7   25   20 o   2.7410   0.7155   1.8400   0.8351   3.6420   1.1620 -1.802000 1.431000 
1 1 1    7   25   21 o   3.3940   0.6746   3.8410   0.7077   2.9470   1.1490 0.8936000 1.349000 
1 1 1    7   25   22 o   4.1640   0.6518   3.8840   0.7559   4.4430   1.0620 -0.5590000 1.304000 
1 1 1    7   25   23 o   1.7700   0.5837   1.7570   0.7788   1.7840   0.8697 -0.2746000E-01 1.167000 
1 1 1    7   25   24 o   3.3210   0.7193   2.9740   0.8443   3.6680   1.1650 -0.6937000 1.439000 
1 1 1    7   25   25 o   2.4410   0.6926   1.6310   0.7342   3.2500   1.1750 -1.619000 1.385000 
1 1 1    7   25   26 o   2.1030   0.6304   2.1370   0.8373   2.0680   0.9426 0.6905000E-01 1.261000 
1 1 1    7   25   27 o   2.4330   0.7011   2.1650   0.8351   2.7000   1.1260 -0.5353000 1.402000 
1 1 1    7   25   28 o   2.7850   0.6968   1.9200   0.7990   3.6500   1.1420 -1.730000 1.394000 
1 1 1    7   25   29 o   2.8010   0.7110   2.2930   0.8526   3.3090   1.1380 -1.015000 1.422000 
1 1 1    7   25   30 o   2.0020   0.5838   2.2840   0.8408   1.7200   0.8102 0.5644000 1.168000 
1 1 1    7   25   31 o   4.9880   0.4665   4.6000   0.6151   5.3760   0.7016 -0.7765000 0.9331000 
1 1 1    7   25   32 o   2.3600   0.6403   1.7360   0.7643   2.9840   1.0280 -1.248000 1.281000 
1 1 1    7   25   33 o   4.6600   0.5450   5.0930   0.5447   4.2270   0.9442 0.8661000 1.090000 
1 1 1    7   25   34 o   2.2820   0.6301   1.7130   0.7555   2.8520   1.0090 -1.139000 1.260000 
1 1 1    7   25   35 o   1.9200   0.5965   1.7710   0.7701   2.0690   0.9112 -0.2980000 1.193000 
1 1 1    7   25   36 o   1.9730   0.5791   2.2860   0.8480   1.6590   0.7890 0.6269000 1.158000 
1 1 1    7   25   37 f   1.8620   0.5815   2.1020   0.8609   1.6220   0.7818 0.4798000 1.163000 
1 1 1    7   25   38 o   2.7920   0.6273   3.2190   0.8127   2.3660   0.9558 0.8526000 1.255000 
1 1 1    7   25   39 o   1.9970   0.6406   1.3970   0.6627   2.5970   1.0970 -1.199000 1.281000 
1 1 1    7   25   40 o   2.3340   0.6927   2.1820   0.8290   2.4850   1.1100 -0.3034000 1.385000 
1 1 1    7   25   41 o   2.7240   0.6506   2.9970   0.8607   2.4510   0.9760 0.5456000 1.301000 
1 1 1    7   25   42 o   4.0510   0.5988   4.2240   0.6659   3.8790   0.9954 0.3451000 1.198000 
1 1 1    7   25   43 o   2.9260   0.6060   1.8760   0.7871   3.9770   0.9216 -2.101000 1.212000 
1 1 1    7   25   44 o   2.1710   0.6598   1.8770   0.7919   2.4650   1.0560 -0.5885000 1.320000 
1 1 1    7   25   45 o   2.5040   0.6892   2.2940   0.8393   2.7150   1.0930 -0.4206000 1.378000 
1 1 1    7   25   46 o   1.6260   0.5391   1.1950   0.5876   2.0570   0.9041 -0.8616000 1.078000 
1 1 1    7   25   47 o   1.8890   0.5953   1.5040   0.7376   2.2740   0.9347 -0.7705000 1.191000 
1 1 1    7   25   48 o   1.9520   0.6001   2.1350   0.8722   1.7690   0.8245 0.3662000 1.200000 
1 1 1    7   25   49 o   2.9480   0.5547   1.5420   0.7164   4.3530   0.8472 -2.811000 1.109000 
1 1 1    7   25   50 o   3.3840   0.7280   2.5420   0.9443   4.2270   1.1080 -1.685000 1.456000 
1 1 1    7   25   51 f   3.4000   0.7541   3.4330   1.0190   3.3670   1.1120 0.6571000E-01 1.508000 
1 1 1    7   25   52 o   3.0290   0.6728   1.8260   0.8296   4.2310   1.0600 -2.406000 1.346000 
1 1 1    7   25   53 o   2.8270   0.7257   1.8610   0.8354   3.7930   1.1870 -1.932000 1.451000 
1 1 1    7   25   54 o   2.1450   0.9005   2.1450   0.9005  ?   ?       ?      ? 
1 1 1    7   25   55 o   3.0050   0.7442   3.3810   0.9363   2.6280   1.1570 0.7538000 1.488000 
1 1 1    7   25   56 o   2.3910   0.7095   2.3820   0.9337   2.3990   1.0680 -0.1718000E-01 1.419000 
1 1 1    7   25   57 o   2.2060   0.6509   1.8230   0.8377   2.5900   0.9963 -0.7667000 1.302000 
1 1 1    7   25   58 f   2.1730   0.6201   1.6280   0.7777   2.7170   0.9659 -1.089000 1.240000 
1 1 1    7   25   59 o   2.2840   0.6534   2.4080   0.9447   2.1600   0.9028 0.2484000 1.307000 
1 1 1    7   25   60 o   2.2470   0.7008   2.3840   1.0680   2.1090   0.9077 0.2742000 1.402000 
1 1 1    7   25   61 o   2.8790   0.7459   3.7940   1.2100   1.9640   0.8724 1.830000 1.492000 
1 1 1    7   25   62 o   2.6200   0.7429   2.8720   1.1510   2.3670   0.9390 0.5052000 1.486000 
1 1 1    7   25   63 o   2.6240   0.7906   2.4890   1.1000   2.7590   1.1360 -0.2701000 1.581000 
1 1 1    7   27    0 o   1.5600   0.7186   1.5600   0.7186   1.5600   0.7186 0.000000 0.000000 
1 1 1    7   27    1 o   1.9100   0.5639   1.8370   0.7863   1.9820   0.8085 -0.1442000 1.128000 
1 1 1    7   27    2 o   1.9230   0.5657   1.7450   0.7647   2.1010   0.8339 -0.3558000 1.131000 
1 1 1    7   27    3 o   2.5530   0.5465   1.6470   0.7468   3.4580   0.7979 -1.811000 1.093000 
1 1 1    7   27    4 o   2.3490   0.6084   2.4610   0.8554   2.2360   0.8655 0.2246000 1.217000 
1 1 1    7   27    5 o   2.3210   0.5655   1.5400   0.7171   3.1010   0.8746 -1.561000 1.131000 
1 1 1    7   27    6 f   2.8610   0.6136   3.3600   0.8140   2.3620   0.9184 0.9974000 1.227000 
1 1 1    7   27    7 o   2.6740   0.6061   1.7690   0.7793   3.5790   0.9284 -1.809000 1.212000 
1 1 1    7   27    8 o   2.2480   0.6303   2.1620   0.8526   2.3350   0.9285 -0.1725000 1.261000 
1 1 1    7   27    9 o   2.4110   0.6403   2.2710   0.8413   2.5500   0.9656 -0.2788000 1.281000 
1 1 1    7   27   10 o   2.7260   0.6317   2.8530   0.8425   2.5980   0.9413 0.2544000 1.263000 
1 1 1    7   27   11 o   3.0070   0.6556   2.7090   0.8771   3.3050   0.9746 -0.5962000 1.311000 
1 1 1    7   27   12 o   1.7630   0.5596   1.7500   0.7747   1.7770   0.8076 -0.2700000E-01 1.119000 
1 1 1    7   27   13 o   1.8720   0.5796   1.8750   0.7983   1.8690   0.8403 0.6199000E-02 1.159000 
1 1 1    7   27   14 o   2.1240   0.6443   1.7480   0.7737   2.5010   1.0300 -0.7528000 1.289000 
1 1 1    7   27   15 o   2.4190   0.6741   2.1890   0.8379   2.6480   1.0560 -0.4584000 1.348000 
1 1 1    7   27   16 o   2.1560   0.6579   1.9260   0.7982   2.3860   1.0460 -0.4608000 1.316000 
1 1 1    7   27   17 o   1.8030   0.5883   1.6380   0.7354   1.9670   0.9183 -0.3284000 1.177000 
1 1 1    7   27   18 f   2.8860   0.6714   3.2100   0.8188   2.5610   1.0640 0.6492000 1.343000 
1 1 1    7   27   19 f   2.1340   0.6439   1.8550   0.7937   2.4120   1.0140 -0.5570000 1.288000 
1 1 1    7   27   20 o   5.3460   0.5282   4.6680   0.6280   6.0240   0.8495 -1.356000 1.056000 
1 1 1    7   27   21 o   3.3080   0.7300   2.3830   0.9698   4.2340   1.0910 -1.850000 1.460000 
1 1 1    7   27   22 o   2.6990   0.7291   2.5410   0.9748   2.8560   1.0850 -0.3144000 1.458000 
1 1 1    7   27   23 o   2.9630   0.7481   2.5870   0.9634   3.3390   1.1450 -0.7524000 1.496000 
1 1 1    7   27   24 o   2.2610   0.6686   1.6220   0.7682   2.9000   1.0950 -1.278000 1.337000 
1 1 1    7   27   25 o   2.9130   0.7593   2.6880   0.9543   3.1390   1.1810 -0.4507000 1.519000 
1 1 1    7   27   26 f   2.5040   0.7164   2.2570   0.9240   2.7520   1.0950 -0.4950000 1.433000 
1 1 1    7   27   27 o   3.1970   0.7435   2.8490   0.9870   3.5460   1.1120 -0.6972000 1.487000 
1 1 1    7   27   28 o   3.0480   0.7351   2.0440   0.8882   4.0520   1.1720 -2.008000 1.470000 
1 1 1    7   27   29 o   2.6790   0.7307   2.3400   0.9387   3.0170   1.1200 -0.6778000 1.461000 
1 1 1    7   27   30 o   2.2940   0.6788   2.3050   0.9255   2.2840   0.9933 0.2093000E-01 1.358000 
1 1 1    7   27   31 o   2.3270   0.6861   1.7950   0.8243   2.8580   1.0970 -1.063000 1.372000 
1 1 1    7   27   32 o   2.2290   0.5959   1.4290   0.6957   3.0290   0.9677 -1.600000 1.192000 
1 1 1    7   27   33 o   1.8070   0.5995   1.7680   0.8583   1.8460   0.8371 -0.7734000E-01 1.199000 
1 1 1    7   27   34 o   2.8890   0.7023   2.2750   1.0230   3.5030   0.9627 -1.228000 1.405000 
1 1 1    7   27   35 o   1.8180   0.6024   2.0700   0.9396   1.5660   0.7540 0.5043000 1.205000 
1 1 1    7   27   36 o   2.7440   0.7406   3.1460   1.1340   2.3430   0.9524 0.8023000 1.481000 
1 1 1    7   27   37 o   2.6830   0.7478   2.6440   1.1110   2.7210   1.0010 -0.7695000E-01 1.496000 
1 1 1    7   27   38 o   3.1790   0.7585   4.2620   1.2140   2.0950   0.9102 2.167000 1.517000 
1 1 1    7   27   39 o   3.1780   0.6732   2.3320   1.0280   4.0230   0.8696 -1.691000 1.346000 
1 1 1    7   27   40 o   2.3440   0.7151   2.8460   1.1530   1.8430   0.8462 1.003000 1.430000 
1 1 1    7   27   41 o   3.0280   1.1720  ?   ?    3.0280   1.1720      ?      ? 
1 1 1    7   27   42 o   2.5960   0.7904   2.4050   1.0660   2.7880   1.1680 -0.3829000 1.581000 
1 1 1    7   27   43 o   2.7190   0.7502   3.5630   1.2000   1.8740   0.9007 1.689000 1.500000 
1 1 1    7   27   44 o   1.7830   0.6100   1.5090   0.7352   2.0560   0.9737 -0.5464000 1.220000 
1 1 1    7   27   45 o   2.3300   0.6398   1.8310   0.8355   2.8280   0.9693 -0.9967000 1.280000 
1 1 1    7   27   46 o   2.3840   0.6654   2.6170   0.9649   2.1510   0.9166 0.4656000 1.331000 
1 1 1    7   27   47 o   2.7550   0.7324   2.1650   0.9187   3.3450   1.1410 -1.181000 1.465000 
1 1 1    7   27   48 o   1.9850   0.6313   1.5310   0.7138   2.4390   1.0420 -0.9077000 1.263000 
1 1 1    7   27   49 o   1.7140   0.5560   1.7710   0.7850   1.6570   0.7876 0.1139000 1.112000 
1 1 1    7   29    0 o   2.1810   0.8475   2.1810   0.8475   2.1810   0.8475 0.000000 0.000000 
1 1 1    7   29    1 o   2.0400   0.5804   2.1450   0.8441   1.9350   0.7968 0.2097000 1.161000 
1 1 1    7   29    2 o   2.3920   0.5646   3.0420   0.8298   1.7430   0.7659 1.298000 1.129000 
1 1 1    7   29    3 o   1.8220   0.5580   1.7270   0.7695   1.9180   0.8082 -0.1904000 1.116000 
1 1 1    7   29    4 o   2.0260   0.5976   2.1600   0.8548   1.8920   0.8353 0.2688000 1.195000 
1 1 1    7   29    5 o   2.1840   0.6184   2.0650   0.8200   2.3030   0.9261 -0.2375000 1.237000 
1 1 1    7   29    6 o   3.0840   0.6123   3.6730   0.7664   2.4950   0.9551 1.177000 1.225000 
1 1 1    7   29    7 o   2.0430   0.5958   1.6260   0.7482   2.4610   0.9274 -0.8354000 1.192000 
1 1 1    7   29    8 o   2.5040   0.6177   2.9440   0.8649   2.0640   0.8821 0.8799000 1.235000 
1 1 1    7   29    9 o   1.6990   0.5489   1.3560   0.6493   2.0410   0.8853 -0.6851000 1.098000 
1 1 1    7   29   10 o   2.7890   0.6417   2.6040   0.8689   2.9750   0.9444 -0.3711000 1.283000 
1 1 1    7   29   11 o   2.1830   0.6156   2.3610   0.8681   2.0050   0.8732 0.3563000 1.231000 
1 1 1    7   29   12 o   2.0960   0.5972   1.6500   0.7401   2.5420   0.9375 -0.8919000 1.194000 
1 1 1    7   29   13 o   2.0530   0.5882   1.5110   0.7072   2.5950   0.9401 -1.084000 1.176000 
1 1 1    7   29   14 o   2.0800   0.6156   1.9250   0.8060   2.2340   0.9308 -0.3093000 1.231000 
1 1 1    7   29   15 o   2.1170   0.6250   2.2820   0.9114   1.9530   0.8554 0.3291000 1.250000 
1 1 1    7   29   16 o   1.6870   0.5452   1.4670   0.6990   1.9060   0.8369 -0.4395000 1.090000 
1 1 1    7   29   17 o   1.8190   0.5827   1.7910   0.8101   1.8470   0.8378 -0.5593000E-01 1.165000 
1 1 1    7   29   18 o   3.2090   0.7182   3.5220   0.9178   2.8960   1.1050 0.6267000 1.436000 
1 1 1    7   29   19 o   2.0430   0.6535   1.6930   0.7776   2.3930   1.0510 -0.7004000 1.307000 
1 1 1    7   29   20 o   3.4000   0.6882   2.4350   0.8696   4.3640   1.0670 -1.929000 1.376000 
1 1 1    7   29   21 o   2.8890   0.6636   3.2690   0.8286   2.5090   1.0370 0.7596000 1.327000 
1 1 1    7   29   22 o   1.8620   0.6068   1.4230   0.6772   2.3010   1.0070 -0.8776000 1.214000 
1 1 1    7   29   23 o   1.9860   0.5982   2.1260   0.8209   1.8470   0.8704 0.2789000 1.196000 
1 1 1    7   29   24 o   1.8500   0.6024   1.6770   0.7535   2.0240   0.9401 -0.3464000 1.205000 
1 1 1    7   29   25 o   2.1580   0.8351   2.1580   0.8351  ?   ?       ?      ? 
1 1 1    7   29   26 f   1.2420   0.6091   1.2420   0.6091  ?   ?       ?      ? 
1 1 1    7   29   27 o   2.0400   0.8245   2.0400   0.8245  ?   ?       ?      ? 
1 1 1    7   29   28 o   2.3190   0.8686   2.3190   0.8686  ?   ?       ?      ? 
1 1 1    8    0    0 o   29.060   0.2655   29.060   0.2655   29.060   0.2655 0.000000 0.000000 
1 1 1    8    0    1 o   34.520   0.3087   34.520   0.3087   34.520   0.3087 0.000000 0.000000 
1 1 1    8    0    2 o   55.280   0.4831   55.280   0.4831   55.280   0.4831 0.000000 0.000000 
1 1 1    8    0    3 o   5.0790   0.1361   5.0790   0.1361   5.0790   0.1361 0.000000 0.000000 
1 1 1    8    0    4 o   14.690   0.1609   14.690   0.1609   14.690   0.1609 0.000000 0.000000 
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1 1 1    8    0  102 o   2.2420   0.8463   2.2420   0.8463   2.2420   0.8463 0.000000 0.000000 
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1 1 1    8    0  104 o   3.9370   0.5388   3.9370   0.5388   3.9370   0.5388 0.000000 0.000000 
1 1 1    8    0  105 o   1.5820   0.6856   1.5820   0.6856   1.5820   0.6856 0.000000 0.000000 
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1 1 1    8    2    2 o   16.990   0.1428   17.170   0.2340   16.820   0.1636 0.3483000 0.2855000 
1 1 1    8    2    3 o   20.590   0.1689   21.020   0.2727   20.160   0.1993 0.8608000 0.3377000 
1 1 1    8    2    4 o   44.320   0.3340   44.260   0.5425   44.380   0.3899 -0.1252000 0.6681000 
1 1 1    8    2    5 o   14.970   0.1300   14.800   0.2034   15.140   0.1619 -0.3371000 0.2600000 
1 1 1    8    2    6 o   27.190   0.1587   27.320   0.2445   27.050   0.2022 0.2667000 0.3173000 
1 1 1    8    2    7 o   45.570   0.2562   45.510   0.3953   45.640   0.3261 -0.1270000 0.5125000 
1 1 1    8    2    8 o   15.150   0.1103   15.240   0.1524   15.070   0.1593 0.1747000 0.2205000 
1 1 1    8    2    9 o   17.030   0.1411   16.820   0.2227   17.240   0.1733 -0.4136000 0.2822000 
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1 1 1    8    2   11 o   46.090   0.2334   45.850   0.3289   46.330   0.3311 -0.4801000 0.4667000 
1 1 1    8    2   12 o   52.110   0.2625   52.060   0.3716   52.150   0.3709 -0.9098000E-01 0.5250000 
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1 1 1    8    2   14 o   18.860   0.1246   18.910   0.1993   18.800   0.1495 0.1043000 0.2492000 
1 1 1    8    2   15 o   13.520   0.1031   13.380   0.1676   13.670   0.1203 -0.2959000 0.2063000 
1 1 1    8    2   16 o   23.140   0.1441   22.980   0.2267   23.300   0.1777 -0.3188000 0.2881000 
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1 1 1    8    2   18 o   20.110   0.1328   20.150   0.1725   20.070   0.2018 0.8045000E-01 0.2655000 
1 1 1    8    2   19 o   14.480   0.1213   14.440   0.1743   14.520   0.1687 -0.8629000E-01 0.2426000 
1 1 1    8    2   20 o   22.120   0.1417   22.280   0.1840   21.960   0.2157 0.3135000 0.2835000 
1 1 1    8    2   21 o   18.320   0.1258   18.410   0.1640   18.230   0.1910 0.1770000 0.2517000 
1 1 1    8    2   22 o   27.190   0.1659   27.420   0.2145   26.960   0.2530 0.4659000 0.3317000 
1 1 1    8    2   23 f   9.6370   0.1070   9.6190   0.1645   9.6560   0.1369 -0.3670000E-01 0.2141000 
1 1 1    8    2   24 o   5.9340   0.1259   6.0080   0.1910   5.8610   0.1641 0.1467000 0.2518000 
1 1 1    8    2   25 f   24.280   0.1386   24.240   0.1956   24.320   0.1964 -0.7684000E-01 0.2771000 
1 1 1    8    2   26 o   7.4650   0.1055   7.4880   0.1510   7.4410   0.1473 0.4683000E-01 0.2109000 
1 1 1    8    2   27 f   7.4710   0.0886   7.4650   0.1522   7.4770   0.0906 -0.1142000E-01 0.1771000 
1 1 1    8    2   28 o   31.950   0.1595   32.160   0.2439   31.740   0.2057 0.4186000 0.3191000 
1 1 1    8    2   29 o   6.7180   0.0948   6.6520   0.1602   6.7850   0.1013 -0.1331000 0.1895000 
1 1 1    8    2   30 o   20.290   0.1178   20.380   0.1682   20.200   0.1649 0.1794000 0.2355000 
1 1 1    8    2   31 o   5.2630   0.0866   5.2360   0.1345   5.2900   0.1091 -0.5403000E-01 0.1732000 
1 1 1    8    2   32 o   14.760   0.0961   14.760   0.1398   14.760   0.1318 0.2040000E-02 0.1921000 
1 1 1    8    2   33 o   19.500   0.1065   19.590   0.1428   19.410   0.1581 0.1776000 0.2130000 
1 1 1    8    2   34 o   10.740   0.0844   10.890   0.1231   10.590   0.1156 0.2949000 0.1689000 
1 1 1    8    2   35 f   16.750   0.1126   16.830   0.1475   16.680   0.1703 0.1492000 0.2253000 
1 1 1    8    2   36 f   9.3810   0.0864   9.4450   0.1134   9.3170   0.1303 0.1273000 0.1728000 
1 1 1    8    2   37 o   14.300   0.0865   14.200   0.1224   14.400   0.1223 -0.1990000 0.1730000 
1 1 1    8    2   38 o   7.2200   0.0831   7.2450   0.1223   7.1950   0.1125 0.4993000E-01 0.1661000 
1 1 1    8    2   39 o   15.890   0.0918   16.100   0.1313   15.690   0.1284 0.4025000 0.1837000 
1 1 1    8    2   40 o   4.7600   0.1132   4.8130   0.1772   4.7060   0.1409 0.1067000 0.2264000 
1 1 1    8    2   41 o   9.9020   0.1031   9.9820   0.1331   9.8230   0.1574 0.1592000 0.2062000 
1 1 1    8    2   42 o   12.940   0.0937   12.970   0.1404   12.910   0.1242 0.6262000E-01 0.1875000 
1 1 1    8    2   43 o   14.490   0.0906   14.410   0.1272   14.560   0.1289 -0.1508000 0.1811000 
1 1 1    8    2   44 o   11.810   0.0866   11.890   0.1225   11.730   0.1225 0.1528000 0.1732000 
1 1 1    8    2   45 o   1.0200   0.2970   1.0170   0.4244   1.0230   0.4157 -0.5706000E-02 0.5941000 
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1 1 1    8    2   47 o   5.7910   0.1269   5.6660   0.2040   5.9170   0.1510 -0.2506000 0.2538000 
1 1 1    8    2   48 o   7.8440   0.0964   7.6900   0.1379   7.9980   0.1348 -0.3083000 0.1929000 
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1 1 1    8    2   50 o   3.5640   0.2007   3.4200   0.2434   3.7080   0.3193 -0.2872000 0.4015000 
1 1 1    8    2   51 o   8.4330   0.1149   8.2860   0.1386   8.5790   0.1833 -0.2929000 0.2298000 
1 1 1    8    2   52 o   9.3440   0.1129   9.4940   0.1363   9.1940   0.1802 0.2998000 0.2259000 
1 1 1    8    2   53 o   3.1680   0.1918   3.1850   0.2650   3.1510   0.2774 0.3399000E-01 0.3836000 
1 1 1    8    2   54 o   7.8210   0.1055   7.7010   0.1510   7.9410   0.1475 -0.2394000 0.2111000 
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1 1 1    8    2   57 o   10.570   0.1110   10.450   0.1534   10.700   0.1606 -0.2494000 0.2221000 
1 1 1    8    2   58 o   12.240   0.1130   12.330   0.1572   12.160   0.1624 0.1611000 0.2260000 
1 1 1    8    2   59 o   16.830   0.1056   16.830   0.1478   16.830   0.1507 -0.2983000E-02 0.2111000 
1 1 1    8    2   60 o   28.390   0.1399   28.350   0.1969   28.440   0.1989 -0.8274000E-01 0.2798000 
1 1 1    8    2   61 o   15.850   0.1138   15.650   0.1492   16.050   0.1719 -0.4021000 0.2276000 
1 1 1    8    2   62 o   9.6270   0.1224   9.7200   0.1704   9.5350   0.1758 0.1847000 0.2448000 
1 1 1    8    2   63 o   7.4210   0.1370   7.3750   0.1944   7.4670   0.1930 -0.9237000E-01 0.2739000 
1 1 1    8    2   64 o   13.580   0.1064   13.670   0.1502   13.480   0.1507 0.1901000 0.2128000 
1 1 1    8    2   65 o   10.910   0.1103   11.040   0.1549   10.790   0.1570 0.2469000 0.2206000 
1 1 1    8    2   66 o   23.200   0.1340   23.100   0.1767   23.290   0.2016 -0.1859000 0.2681000 
1 1 1    8    2   67 o   19.370   0.1234   19.380   0.1640   19.360   0.1845 0.1543000E-01 0.2469000 
1 1 1    8    2   68 o   11.890   0.1134   11.900   0.1581   11.880   0.1626 0.1768000E-01 0.2268000 
1 1 1    8    2   69 o   12.120   0.1132   12.010   0.1605   12.230   0.1597 -0.2171000 0.2264000 
1 1 1    8    2   70 o   9.4190   0.1270   9.3160   0.1796   9.5220   0.1797 -0.2064000 0.2540000 
1 1 1    8    2   71 o   7.9800   0.1556   8.1540   0.2330   7.8050   0.2062 0.3495000 0.3111000 
1 1 1    8    2   72 o   14.520   0.1514   14.540   0.2543   14.510   0.1643 0.2850000E-01 0.3028000 
1 1 1    8    2   73 o   8.7560   0.1562   8.6510   0.2461   8.8620   0.1925 -0.2113000 0.3124000 
1 1 1    8    2   74 o   13.870   0.1332   13.810   0.2067   13.920   0.1680 -0.1132000 0.2664000 
1 1 1    8    2   75 o   24.070   0.1344   24.350   0.1908   23.780   0.1893 0.5768000 0.2688000 
1 1 1    8    2   76 o   15.830   0.1240   15.850   0.1756   15.810   0.1751 0.3963000E-01 0.2479000 
1 1 1    8    2   77 o   16.040   0.1396   16.020   0.1778   16.060   0.2154 -0.3905000E-01 0.2793000 
1 1 1    8    2   78 o   9.7530   0.1707   9.7430   0.2102   9.7640   0.2689 -0.2071000E-01 0.3413000 
1 1 1    8    2   79 o   13.420   0.1461   13.460   0.1830   13.380   0.2277 0.7861000E-01 0.2921000 
1 1 1    8    2   80 o   2.1430   0.4817   1.9560   0.6844   2.3290   0.6781 -0.3722000 0.9635000 
1 1 1    8    2   81 o   12.940   0.1373   12.830   0.1944   13.050   0.1941 -0.2152000 0.2747000 
1 1 1    8    2   82 o   11.090   0.1542   11.040   0.2309   11.140   0.2044 -0.1037000 0.3084000 
1 1 1    8    2   83 o   5.9170   0.2570   5.7720   0.3729   6.0620   0.3538 -0.2898000 0.5140000 
1 1 1    8    2   84 o   7.2110   0.2229   7.2290   0.3130   7.1920   0.3174 0.3736000E-01 0.4458000 
1 1 1    8    2   85 o   2.5320   0.4862   2.1690   0.7228   2.8960   0.6505 -0.7268000 0.9724000 
1 1 1    8    2   86 f   8.7570   0.1773   8.6020   0.2486   8.9110   0.2529 -0.3099000 0.3547000 
1 1 1    8    2   87 o   4.6370   0.3261   4.2460   0.4829   5.0290   0.4384 -0.7823000 0.6523000 
1 1 1    8    2   88 o   3.5380   0.4599   3.1720   0.7057   3.9050   0.5901 -0.7336000 0.9199000 
1 1 1    8    2   89 o   2.5340   0.5164   2.0980   0.7872   2.9710   0.6686 -0.8727000 1.033000 
1 1 1    8    2   90 o   6.1670   0.2408   6.6090   0.3350   5.7240   0.3461 0.8857000 0.4816000 
1 1 1    8    2   91 o   9.4710   0.1962   9.3200   0.3063   9.6220   0.2451 -0.3017000 0.3923000 
1 1 1    8    2   92 o   9.9870   0.1718   9.8170   0.2484   10.160   0.2374 -0.3401000 0.3436000 
1 1 1    8    2   93 o   5.7400   0.3329   6.0940   0.3907   5.3860   0.5392 0.7085000 0.6659000 
1 1 1    8    2   94 o   9.4000   0.2773   9.3260   0.2525   9.4730   0.4939 -0.1473000 0.5547000 
1 1 1    8    2   95 o   4.1630   0.4142   4.3950   0.4769   3.9300   0.6773 0.4646000 0.8283000 
1 1 1    8    2   96 o   3.7990   0.3969   3.4560   0.5983   4.1430   0.5217 -0.6879000 0.7938000 
1 1 1    8    2   97 o   5.2590   0.3168   5.4220   0.4430   5.0950   0.4531 0.3276000 0.6337000 
1 1 1    8    2   98 o   2.6380   0.5936   3.1550   0.9067   2.1200   0.7664 1.034000 1.187000 
1 1 1    8    2   99 o   2.8630   0.5734   2.8010   0.8967   2.9260   0.7149 -0.1250000 1.147000 
1 1 1    8    2  100 o   1.9210   0.5593   2.2660   0.8857   1.5770   0.6831 0.6888000 1.119000 
1 1 1    8    2  101 o   2.7050   0.5365   2.8620   0.7597   2.5480   0.7578 0.3141000 1.073000 
1 1 1    8    2  102 o   6.4000   0.2577   6.2820   0.3898   6.5190   0.3372 -0.2369000 0.5154000 
1 1 1    8    2  103 o   1.5240   0.4982   1.5290   0.6760   1.5200   0.7321 0.9842000E-02 0.9965000 
1 1 1    8    2  104 o   7.3890   0.2971   7.4000   0.3108   7.3770   0.5064 0.2259000E-01 0.5942000 
1 1 1    8    2  105 o   5.3660   0.2802   5.3180   0.4039   5.4130   0.3884 -0.9493000E-01 0.5604000 
1 1 1    8    2  106 o   2.2540   0.5354   2.4160   0.7568   2.0920   0.7576 0.3232000 1.071000 
1 1 1    8    2  107 o   4.9970   0.3233   4.5550   0.5348   5.4400   0.3633 -0.8847000 0.6465000 
1 1 1    8    2  108 o   5.1390   0.3635   5.3560   0.4480   4.9210   0.5727 0.4350000 0.7271000 
1 1 1    8    2  109 o   1.9980   0.5241   2.2330   0.7494   1.7630   0.7328 0.4697000 1.048000 
1 1 1    8    2  110 o   4.2440   0.3484   4.4950   0.4801   3.9920   0.5049 0.5029000 0.6968000 
1 1 1    8    2  111 o   3.6460   0.4590   4.0880   0.5146   3.2030   0.7601 0.8850000 0.9179000 
1 1 1    8    2  112 o   3.0640   0.5243   3.0870   0.7362   3.0410   0.7468 0.4660000E-01 1.049000 
1 1 1    8    2  113 o   2.4220   0.5573   2.6420   0.8032   2.2020   0.7727 0.4397000 1.115000 
1 1 1    8    4    0 f   4.6220   0.1528   4.6220   0.1528   4.6220   0.1528 0.000000 0.000000 
1 1 1    8    4    1 o   33.760   0.2585   33.670   0.4205   33.840   0.3007 -0.1660000 0.5169000 
1 1 1    8    4    2 o   4.9980   0.1200   4.7870   0.1889   5.2090   0.1479 -0.4217000 0.2399000 
1 1 1    8    4    3 o   17.610   0.1485   17.890   0.2420   17.320   0.1723 0.5694000 0.2970000 
1 1 1    8    4    4 o   19.220   0.1310   19.320   0.1855   19.120   0.1849 0.1993000 0.2619000 
1 1 1    8    4    5 o   29.960   0.2309   29.820   0.3740   30.100   0.2708 -0.2824000 0.4618000 
1 1 1    8    4    6 o   31.390   0.2785   31.400   0.3914   31.380   0.3962 0.1599000E-01 0.5569000 
1 1 1    8    4    7 o   12.790   0.1237   13.040   0.1429   12.550   0.2021 0.4910000 0.2475000 
1 1 1    8    4    8 o   24.880   0.1983   24.630   0.2256   25.140   0.3261 -0.5026000 0.3965000 
1 1 1    8    4    9 o   23.460   0.1874   23.650   0.2180   23.280   0.3049 0.3740000 0.3748000 
1 1 1    8    4   10 o   13.730   0.1057   13.640   0.1461   13.820   0.1529 -0.1730000 0.2115000 
1 1 1    8    4   11 o   38.620   0.2405   38.610   0.3395   38.640   0.3408 -0.3113000E-01 0.4811000 
1 1 1    8    4   12 o   35.390   0.2220   35.470   0.3140   35.310   0.3139 0.1611000 0.4439000 
1 1 1    8    4   13 o   10.810   0.1088   10.890   0.1648   10.740   0.1420 0.1511000 0.2176000 
1 1 1    8    4   14 o   1.8390   0.2305   1.9230   0.2762   1.7540   0.3690 0.1686000 0.4609000 
1 1 1    8    4   15 o   23.030   0.1407   23.060   0.2135   23.000   0.1832 0.5428000E-01 0.2813000 
1 1 1    8    4   16 o   19.950   0.1262   20.060   0.1907   19.840   0.1653 0.2159000 0.2524000 
1 1 1    8    4   17 o   4.2950   0.1065   4.2680   0.1333   4.3220   0.1662 -0.5318000E-01 0.2131000 
1 1 1    8    4   18 o   13.910   0.0949   13.870   0.1326   13.950   0.1357 -0.8134000E-01 0.1897000 
1 1 1    8    4   19 o   1.7720   0.2790   2.1420   0.2480   1.4030   0.4999 0.7384000 0.5580000 
1 1 1    8    4   20 o   15.490   0.1416   15.810   0.1448   15.170   0.2433 0.6366000 0.2831000 
1 1 1    8    4   21 o   6.0500   0.1171   5.9940   0.1308   6.1060   0.1942 -0.1115000 0.2341000 
1 1 1    8    4   22 o   12.500   0.1091   12.310   0.1301   12.700   0.1751 -0.3920000 0.2181000 
1 1 1    8    4   23 o   7.0740   0.1343   6.8420   0.1938   7.3060   0.1860 -0.4642000 0.2686000 
1 1 1    8    4   24 o   8.3070   0.1495   8.3260   0.1893   8.2880   0.2315 0.3724000E-01 0.2990000 
1 1 1    8    4   25 o   12.940   0.1054   12.830   0.1372   13.040   0.1599 -0.2071000 0.2107000 
1 1 1    8    4   26 o   7.4250   0.1457   7.6620   0.1971   7.1880   0.2147 0.4735000 0.2914000 
1 1 1    8    4   27 f   7.6350   0.1429   7.7590   0.1932   7.5110   0.2106 0.2482000 0.2858000 
1 1 1    8    4   28 o   9.6340   0.1372   9.4130   0.1921   9.8540   0.1959 -0.4413000 0.2744000 
1 1 1    8    4   29 o   7.1470   0.1040   6.9920   0.1204   7.3030   0.1697 -0.3115000 0.2081000 
1 1 1    8    4   30 o   6.3700   0.1089   6.0800   0.1195   6.6600   0.1822 -0.5804000 0.2179000 
1 1 1    8    4   31 o   13.530   0.1052   13.490   0.1326   13.570   0.1634 -0.8141000E-01 0.2104000 
1 1 1    8    4   32 o   7.2430   0.1041   7.0890   0.1124   7.3980   0.1752 -0.3086000 0.2081000 
1 1 1    8    4   33 o   4.1150   0.1885   4.1560   0.1337   4.0750   0.3525 0.8058000E-01 0.3770000 
1 1 1    8    4   34 o   18.360   0.1358   18.170   0.1425   18.560   0.2311 -0.3948000 0.2715000 
1 1 1    8    4   35 o   16.040   0.1301   15.950   0.1337   16.140   0.2233 -0.1916000 0.2602000 
1 1 1    8    4   36 o   3.1610   0.2024   3.2690   0.1872   3.0540   0.3589 0.2152000 0.4048000 
1 1 1    8    4   37 o   13.900   0.1061   13.950   0.1306   13.860   0.1672 0.9354000E-01 0.2121000 
1 1 1    8    4   38 o   7.0050   0.1153   6.9190   0.1262   7.0920   0.1931 -0.1737000 0.2307000 
1 1 1    8    4   39 o   2.3710   0.2106   2.2720   0.2809   2.4710   0.3139 -0.1981000 0.4212000 
1 1 1    8    4   40 o   11.310   0.0906   11.250   0.1257   11.370   0.1306 -0.1197000 0.1812000 
1 1 1    8    4   41 o   12.410   0.0935   12.560   0.1296   12.260   0.1349 0.2931000 0.1871000 
1 1 1    8    4   42 o   9.3420   0.0958   9.5230   0.1297   9.1620   0.1409 0.3611000 0.1915000 
1 1 1    8    4   43 o   7.5710   0.1013   7.5020   0.1370   7.6390   0.1492 -0.1368000 0.2025000 
1 1 1    8    4   44 o   14.500   0.0975   14.440   0.1349   14.550   0.1407 -0.1157000 0.1949000 
1 1 1    8    4   45 o   15.550   0.1000   15.600   0.1392   15.510   0.1435 0.8411000E-01 0.1999000 
1 1 1    8    4   46 o   8.3100   0.1214   8.2130   0.1905   8.4080   0.1504 -0.1950000 0.2427000 
1 1 1    8    4   47 f   6.3820   0.1395   6.2780   0.2254   6.4860   0.1645 -0.2087000 0.2790000 
1 1 1    8    4   48 o   16.220   0.1164   16.430   0.1799   16.000   0.1479 0.4298000 0.2329000 
1 1 1    8    4   49 o   17.260   0.1062   17.290   0.1481   17.230   0.1522 0.5416000E-01 0.2124000 
1 1 1    8    4   50 o   10.540   0.1005   10.730   0.1387   10.360   0.1453 0.3727000 0.2009000 
1 1 1    8    4   51 o   13.540   0.1148   13.660   0.1404   13.430   0.1818 0.2306000 0.2297000 
1 1 1    8    4   52 o   11.730   0.1170   11.780   0.1407   11.670   0.1871 0.1080000 0.2341000 
1 1 1    8    4   53 o   21.860   0.1324   21.910   0.1674   21.810   0.2053 0.1004000 0.2649000 
1 1 1    8    4   54 o   23.290   0.1249   23.330   0.1747   23.260   0.1787 0.7119000E-01 0.2499000 
1 1 1    8    4   55 o   25.680   0.1436   26.100   0.2168   25.260   0.1883 0.8417000 0.2872000 
1 1 1    8    4   56 o   9.5670   0.1277   9.8000   0.1764   9.3340   0.1848 0.4662000 0.2555000 
1 1 1    8    4   57 o   3.4860   0.2468   3.7810   0.2826   3.1910   0.4048 0.5898000 0.4937000 
1 1 1    8    4   58 o   21.920   0.1217   21.850   0.1698   21.990   0.1744 -0.1311000 0.2434000 
1 1 1    8    4   59 o   5.7340   0.1510   5.7970   0.2066   5.6700   0.2204 0.1264000 0.3021000 
1 1 1    8    4   60 o   9.5670   0.1370   9.5820   0.1736   9.5530   0.2119 0.2891000E-01 0.2739000 
1 1 1    8    4   61 o   14.280   0.1310   14.400   0.1669   14.160   0.2019 0.2448000 0.2619000 
1 1 1    8    4   62 f   5.1120   0.1847   5.3470   0.2471   4.8760   0.2746 0.4715000 0.3694000 
1 1 1    8    4   63 o   8.6920   0.1240   8.6920   0.1750   8.6910   0.1756 0.7391000E-03 0.2480000 
1 1 1    8    4   64 o   11.200   0.1139   11.220   0.1582   11.170   0.1639 0.4814000E-01 0.2279000 
1 1 1    8    4   65 o   17.860   0.1255   17.780   0.1881   17.940   0.1660 -0.1604000 0.2509000 
1 1 1    8    4   66 o   22.730   0.1380   22.980   0.2086   22.480   0.1805 0.5006000 0.2759000 
1 1 1    8    4   67 o   19.760   0.1312   19.810   0.1979   19.720   0.1724 0.9624000E-01 0.2624000 
1 1 1    8    4   68 o   3.6860   0.2622   3.4910   0.3822   3.8800   0.3590 -0.3897000 0.5243000 
1 1 1    8    4   69 o   14.490   0.1172   14.430   0.1637   14.550   0.1678 -0.1187000 0.2345000 
1 1 1    8    4   70 o   9.2650   0.1356   9.2360   0.1910   9.2940   0.1924 -0.5776000E-01 0.2711000 
1 1 1    8    4   71 o   7.5320   0.1556   7.6390   0.2168   7.4250   0.2233 0.2144000 0.3112000 
1 1 1    8    4   72 f   24.330   0.1356   24.160   0.1896   24.500   0.1939 -0.3376000 0.2712000 
1 1 1    8    4   73 o   20.780   0.1299   20.650   0.1832   20.910   0.1842 -0.2581000 0.2597000 
1 1 1    8    4   74 o   9.5640   0.1633   9.5350   0.2530   9.5940   0.2064 -0.5867000E-01 0.3265000 
1 1 1    8    4   75 o   17.220   0.1407   17.150   0.2147   17.280   0.1820 -0.1276000 0.2815000 
1 1 1    8    4   76 o   5.2640   0.2409   4.9910   0.3523   5.5380   0.3287 -0.5474000 0.4818000 
1 1 1    8    4   77 o   4.7280   0.2663   4.6340   0.3755   4.8220   0.3777 -0.1875000 0.5326000 
1 1 1    8    4   78 o   15.140   0.1483   15.130   0.1794   15.140   0.2362 -0.1179000E-01 0.2966000 
1 1 1    8    4   79 o   2.0480   0.5250   2.1880   0.7058   1.9080   0.7773 0.2799000 1.050000 
1 1 1    8    4   80 o   8.5290   0.2004   8.5890   0.2419   8.4690   0.3196 0.1205000 0.4008000 
1 1 1    8    4   81 o   4.4910   0.3277   4.0770   0.5161   4.9060   0.4038 -0.8294000 0.6553000 
1 1 1    8    4   82 o   2.9070   0.5186   3.2760   0.6851   2.5370   0.7787 0.7399000 1.037000 
1 1 1    8    4   83 o   1.7370   0.5019   1.4490   0.6426   2.0240   0.7712 -0.5756000 1.004000 
1 1 1    8    4   84 o   6.8720   0.2311   6.8880   0.2899   6.8550   0.3600 0.3319000E-01 0.4622000 
1 1 1    8    4   85 o   10.830   0.1776   10.990   0.2209   10.670   0.2781 0.3232000 0.3551000 
1 1 1    8    4   86 o   2.6180   0.5322   2.5550   0.6900   2.6810   0.8104 -0.1264000 1.064000 
1 1 1    8    4   87 o   3.9960   0.3987   3.7760   0.5979   4.2160   0.5275 -0.4402000 0.7974000 
1 1 1    8    4   88 o   7.4720   0.2604   7.1710   0.4281   7.7730   0.2968 -0.6022000 0.5209000 
1 1 1    8    4   89 o   7.7640   0.2122   7.8490   0.2792   7.6790   0.3198 0.1702000 0.4245000 
1 1 1    8    4   90 o   2.3990   0.5522   2.8180   0.7206   1.9800   0.8368 0.8374000 1.104000 
1 1 1    8    4   91 o   4.7940   0.3831   5.0940   0.4013   4.4940   0.6527 0.6009000 0.7662000 
1 1 1    8    4   92 o   5.1150   0.3233   4.9720   0.4242   5.2570   0.4879 -0.2857000 0.6465000 
1 1 1    8    4   93 o   4.6150   0.3408   4.4520   0.5115   4.7770   0.4504 -0.3245000 0.6816000 
1 1 1    8    4   94 o   6.5590   0.2850   6.9780   0.4252   6.1390   0.3797 0.8386000 0.5701000 
1 1 1    8    4   95 o   2.5830   0.5530   2.6510   0.8015   2.5160   0.7622 0.1350000 1.106000 
1 1 1    8    4   96 o   2.9790   0.4996   2.5790   0.7399   3.3780   0.6716 -0.7989000 0.9992000 
1 1 1    8    4   97 o   5.0530   0.2991   5.4600   0.3903   4.6460   0.4534 0.8147000 0.5983000 
1 1 1    8    4   98 o   3.1140   0.4754   3.5860   0.5806   2.6410   0.7529 0.9454000 0.9508000 
1 1 1    8    4   99 o   3.6140   0.4321   3.1460   0.6819   4.0820   0.5308 -0.9363000 0.8642000 
1 1 1    8    4  100 o   7.3920   0.2553   7.4930   0.3642   7.2900   0.3580 0.2029000 0.5107000 
1 1 1    8    4  101 o   2.3730   0.4672   1.4340   0.6717   3.3120   0.6496 -1.878000 0.9344000 
1 1 1    8    4  102 o   1.5870   0.4958   1.5950   0.7140   1.5780   0.6880 0.1661000E-01 0.9916000 
1 1 1    8    4  103 o   2.0910   0.5270   2.2690   0.7568   1.9140   0.7336 0.3546000 1.054000 
1 1 1    8    4  104 o   3.0660   0.5583   2.9680   0.7711   3.1650   0.8075 -0.1974000 1.117000 
1 1 1    8    4  105 o   2.3800   0.5594   1.9180   0.7594   2.8420   0.8216 -0.9234000 1.119000 
1 1 1    8    4  106 o   2.0340   0.5882   1.9180   0.7627   2.1500   0.8957 -0.2323000 1.176000 
1 1 1    8    4  107 o   2.3460   0.5557   1.9810   0.7484   2.7110   0.8216 -0.7305000 1.111000 
1 1 1    8    4  108 o   2.0780   0.5458   2.1620   0.7669   1.9940   0.7767 0.1676000 1.092000 
1 1 1    8    4  109 o   1.8440   0.5286   1.7520   0.7147   1.9360   0.7789 -0.1844000 1.057000 
1 1 1    8    4  110 o   5.6020   0.3040   5.7270   0.3965   5.4780   0.4610 0.2495000 0.6080000 
1 1 1    8    4  111 o   5.0410   0.3457   5.3070   0.4332   4.7750   0.5388 0.5322000 0.6913000 
1 1 1    8    4  112 o   5.6460   0.3015   5.8210   0.4503   5.4720   0.4011 0.3497000 0.6030000 
1 1 1    8    6    0 o   10.460   0.1584   10.460   0.1584   10.460   0.1584 0.000000 0.000000 
1 1 1    8    6    1 o   19.940   0.1794   20.040   0.2049   19.850   0.2946 0.1932000 0.3589000 
1 1 1    8    6    2 f   1.9090   0.3814   2.1380   0.4291   1.6810   0.6308 0.4570000 0.7629000 
1 1 1    8    6    3 o   13.970   0.1680   13.970   0.1680  ?   ?       ?      ? 
1 1 1    8    6    4 o   16.980   0.1595   16.590   0.1828   17.380   0.2614 -0.7836000 0.3190000 
1 1 1    8    6    5 o   22.660   0.1914   22.670   0.2231   22.650   0.3111 0.2154000E-01 0.3828000 
1 1 1    8    6    6 o   12.210   0.1176   12.290   0.1646   12.120   0.1681 0.1710000 0.2353000 
1 1 1    8    6    7 o   30.860   0.2016   30.700   0.2835   31.020   0.2867 -0.3160000 0.4032000 
1 1 1    8    6    8 o   7.4510   0.1384   7.4540   0.2211   7.4490   0.1666 0.5313000E-02 0.2769000 
1 1 1    8    6    9 o   36.090   0.2821   36.430   0.4619   35.750   0.3242 0.6703000 0.5643000 
1 1 1    8    6   10 o   14.910   0.1253   15.040   0.1770   14.790   0.1773 0.2493000 0.2505000 
1 1 1    8    6   11 o   12.860   0.1541   12.810   0.1687   12.910   0.2580 -0.9901000E-01 0.3083000 
1 1 1    8    6   12 o   8.1970   0.1572   8.0070   0.1636   8.3870   0.2685 -0.3807000 0.3144000 
1 1 1    8    6   13 o   17.350   0.1346   17.370   0.1888   17.340   0.1918 0.3670000E-01 0.2692000 
1 1 1    8    6   14 o   15.500   0.1275   15.520   0.1786   15.480   0.1819 0.4146000E-01 0.2550000 
1 1 1    8    6   15 o   17.080   0.1342   17.180   0.1888   16.980   0.1908 0.1913000 0.2684000 
1 1 1    8    6   16 o   11.210   0.1140   11.260   0.1519   11.150   0.1700 0.1035000 0.2280000 
1 1 1    8    6   17 o   23.910   0.1543   23.950   0.2015   23.870   0.2338 0.7885000E-01 0.3086000 
1 1 1    8    6   18 o   10.640   0.1122   10.760   0.1512   10.510   0.1659 0.2521000 0.2245000 
1 1 1    8    6   19 o   9.2500   0.1359   9.2060   0.1550   9.2950   0.2233 -0.8942000E-01 0.2719000 
1 1 1    8    6   20 o   10.080   0.1560   10.100   0.2088   10.060   0.2319 0.4320000E-01 0.3120000 
1 1 1    8    6   21 o   8.0510   0.1434   8.1470   0.1682   7.9550   0.2322 0.1928000 0.2867000 
1 1 1    8    6   22 o   25.360   0.2035   25.190   0.2104   25.520   0.3484 -0.3264000 0.4070000 
1 1 1    8    6   23 o   12.110   0.2061   11.840   0.1583   12.380   0.3805 -0.5404000 0.4121000 
1 1 1    8    6   24 o   10.600   0.1199   10.380   0.1641   10.820   0.1747 -0.4377000 0.2397000 
1 1 1    8    6   25 o   22.320   0.1602   22.510   0.2482   22.130   0.2025 0.3804000 0.3204000 
1 1 1    8    6   26 o   2.7580   0.3324   2.7240   0.5442   2.7930   0.3818 -0.6823000E-01 0.6648000 
1 1 1    8    6   27 o   4.0850   0.3894   4.0490   0.7282   4.1210   0.2758 -0.7129000E-01 0.7787000 
1 1 1    8    6   28 o   11.060   0.1401   11.300   0.2187   10.820   0.1750 0.4853000 0.2802000 
1 1 1    8    6   29 o   7.2560   0.1546   7.2640   0.2407   7.2490   0.1940 0.1523000E-01 0.3091000 
1 1 1    8    6   30 o   1.9150   0.4540   1.5390   0.5870   2.2910   0.6928 -0.7522000 0.9080000 
1 1 1    8    6   31 o   4.6600   0.2486   4.6860   0.3168   4.6350   0.3832 0.5106000E-01 0.4972000 
1 1 1    8    6   32 o   5.2750   0.2039   5.0810   0.3212   5.4680   0.2513 -0.3869000 0.4079000 
1 1 1    8    6   33 o   4.5760   0.2149   4.8700   0.3228   4.2810   0.2837 0.5891000 0.4297000 
1 1 1    8    6   34 o   3.0130   0.3185   3.0430   0.4973   2.9830   0.3981 0.5969000E-01 0.6370000 
1 1 1    8    6   35 o   13.510   0.1552   13.450   0.1594   13.570   0.2664 -0.1178000 0.3104000 
1 1 1    8    6   36 o   11.400   0.1188   11.400   0.1568   11.390   0.1786 0.1295000E-01 0.2377000 
1 1 1    8    6   37 o   11.110   0.1210   11.030   0.1565   11.200   0.1847 -0.1739000 0.2421000 
1 1 1    8    6   38 o   12.080   0.1198   12.120   0.1558   12.030   0.1819 0.9161000E-01 0.2395000 
1 1 1    8    6   39 o   10.810   0.1157   10.820   0.1421   10.810   0.1828 0.1502000E-01 0.2315000 
1 1 1    8    6   40 o   7.8200   0.1401   7.7200   0.1652   7.9210   0.2265 -0.2005000 0.2803000 
1 1 1    8    6   41 o   16.980   0.1226   17.010   0.1542   16.940   0.1906 0.7583000E-01 0.2452000 
1 1 1    8    6   42 o   1.9530   0.3729   2.0720   0.4389   1.8330   0.6031 0.2391000 0.7459000 
1 1 1    8    6   43 o   20.590   0.1447   20.670   0.2072   20.500   0.2021 0.1636000 0.2895000 
1 1 1    8    6   44 o   16.260   0.1465   16.330   0.1964   16.180   0.2173 0.1554000 0.2929000 
1 1 1    8    6   45 o   23.460   0.1549   23.240   0.2195   23.670   0.2187 -0.4278000 0.3098000 
1 1 1    8    6   46 o   13.780   0.1215   13.950   0.1496   13.610   0.1914 0.3399000 0.2430000 
1 1 1    8    6   47 o   8.8680   0.1308   9.0420   0.1522   8.6940   0.2128 0.3480000 0.2616000 
1 1 1    8    6   48 o   15.600   0.1330   15.480   0.1524   15.710   0.2180 -0.2290000 0.2660000 
1 1 1    8    6   49 o   18.020   0.1273   18.110   0.1603   17.940   0.1979 0.1682000 0.2547000 
1 1 1    8    6   50 o   4.7890   0.2044   5.1510   0.2129   4.4280   0.3490 0.7233000 0.4088000 
1 1 1    8    6   51 o   26.050   0.1524   26.270   0.1944   25.830   0.2349 0.4329000 0.3049000 
1 1 1    8    6   52 o   11.060   0.1370   11.170   0.1513   10.940   0.2284 0.2243000 0.2739000 
1 1 1    8    6   53 o   12.920   0.1706   12.880   0.1690   12.950   0.2965 -0.7022000E-01 0.3413000 
1 1 1    8    6   54 o   8.8690   0.1887   8.8450   0.1807   8.8930   0.3314 -0.4774000E-01 0.3774000 
1 1 1    8    6   55 o   22.900   0.1424   23.000   0.1812   22.810   0.2198 0.1897000 0.2849000 
1 1 1    8    6   56 o   21.210   0.1377   21.150   0.1734   21.270   0.2139 -0.1171000 0.2754000 
1 1 1    8    6   57 o   13.730   0.1257   13.720   0.1540   13.750   0.1987 -0.2483000E-01 0.2514000 
1 1 1    8    6   58 o   6.3250   0.1756   6.4080   0.2317   6.2420   0.2639 0.1659000 0.3511000 
1 1 1    8    6   59 o   7.0760   0.1765   7.3730   0.2220   6.7780   0.2744 0.5956000 0.3530000 
1 1 1    8    6   60 o   24.630   0.1461   24.640   0.2183   24.630   0.1943 0.8739000E-02 0.2923000 
1 1 1    8    6   61 o   8.7890   0.1310   8.9860   0.1747   8.5910   0.1953 0.3951000 0.2620000 
1 1 1    8    6   62 f   1.4070   0.3680   1.8620   0.5768   0.9517   0.4573 0.9103000 0.7360000 
1 1 1    8    6   63 o   14.760   0.1192   14.880   0.1661   14.640   0.1711 0.2363000 0.2385000 
1 1 1    8    6   64 o   14.060   0.1190   14.230   0.1640   13.880   0.1725 0.3554000 0.2380000 
1 1 1    8    6   65 o   17.030   0.1222   17.070   0.1691   16.990   0.1764 0.7929000E-01 0.2444000 
1 1 1    8    6   66 o   6.3200   0.1748   6.1200   0.2389   6.5200   0.2553 -0.3997000 0.3496000 
1 1 1    8    6   67 o   10.740   0.1314   10.770   0.1784   10.710   0.1931 0.6454000E-01 0.2629000 
1 1 1    8    6   68 o   14.540   0.1245   14.380   0.1718   14.700   0.1803 -0.3182000 0.2491000 
1 1 1    8    6   69 o   8.7730   0.1476   8.8060   0.2012   8.7390   0.2160 0.6685000E-01 0.2952000 
1 1 1    8    6   70 o   3.3270   0.3405   3.3020   0.4550   3.3530   0.5067 -0.5043000E-01 0.6810000 
1 1 1    8    6   71 o   3.6430   0.3227   3.3820   0.4659   3.9040   0.4465 -0.5223000 0.6453000 
1 1 1    8    6   72 o   8.2990   0.1611   7.9450   0.2297   8.6540   0.2259 -0.7084000 0.3221000 
1 1 1    8    6   73 o   12.040   0.1585   12.150   0.2437   11.930   0.2026 0.2201000 0.3169000 
1 1 1    8    6   74 o   9.4220   0.1840   9.3170   0.2842   9.5270   0.2337 -0.2104000 0.3679000 
1 1 1    8    6   75 o   5.9900   0.2585   5.7870   0.4014   6.1930   0.3257 -0.4059000 0.5169000 
1 1 1    8    6   76 o   6.4890   0.2190   6.4270   0.2932   6.5510   0.3254 -0.1245000 0.4380000 
1 1 1    8    6   77 o   17.890   0.1367   17.970   0.1906   17.810   0.1961 0.1605000 0.2735000 
1 1 1    8    6   78 o   12.780   0.1651   12.870   0.2028   12.700   0.2605 0.1703000 0.3301000 
1 1 1    8    6   79 o   10.670   0.1894   10.760   0.2369   10.590   0.2955 0.1674000 0.3787000 
1 1 1    8    6   80 o   10.030   0.1785   10.200   0.2510   9.8680   0.2540 0.3322000 0.3571000 
1 1 1    8    6   81 o   6.2420   0.2703   6.4320   0.3229   6.0510   0.4335 0.3814000 0.5405000 
1 1 1    8    6   82 o   15.250   0.1593   15.280   0.2003   15.210   0.2477 0.6481000E-01 0.3185000 
1 1 1    8    6   83 o   10.190   0.1879   10.630   0.2301   9.7370   0.2971 0.8967000 0.3758000 
1 1 1    8    6   84 o   10.810   0.2145   10.770   0.2895   10.840   0.3166 -0.6920000E-01 0.4290000 
1 1 1    8    6   85 o   3.1320   0.5435   2.9730   0.8220   3.2910   0.7113 -0.3179000 1.087000 
1 1 1    8    6   86 o   5.0840   0.3196   5.1290   0.4386   5.0390   0.4651 0.9013000E-01 0.6393000 
1 1 1    8    6   87 o   5.0650   0.3537   4.7580   0.4803   5.3730   0.5194 -0.6152000 0.7075000 
1 1 1    8    6   88 o   5.5320   0.3286   5.5070   0.3908   5.5570   0.5283 -0.5072000E-01 0.6571000 
1 1 1    8    6   89 o   9.8650   0.1997   10.230   0.2842   9.4960   0.2805 0.7367000 0.3993000 
1 1 1    8    6   90 o   6.4490   0.2972   6.3170   0.4615   6.5810   0.3745 -0.2639000 0.5944000 
1 1 1    8    6   91 f   5.3110   0.3240   5.5320   0.4503   5.0900   0.4659 0.4413000 0.6480000 
1 1 1    8    6   92 o   2.2380   0.5563   1.8990   0.7589   2.5770   0.8135 -0.6775000 1.113000 
1 1 1    8    6   93 o   5.3080   0.3007   5.3370   0.3987   5.2780   0.4502 0.5832000E-01 0.6014000 
1 1 1    8    6   94 o   6.8680   0.2441   7.4020   0.3041   6.3340   0.3820 1.069000 0.4883000 
1 1 1    8    6   95 o   5.7280   0.2809   5.7570   0.3715   5.6990   0.4213 0.5840000E-01 0.5618000 
1 1 1    8    6   96 o   6.1730   0.2591   6.0300   0.3554   6.3150   0.3772 -0.2849000 0.5183000 
1 1 1    8    6   97 o   2.7870   0.5103   2.3520   0.7417   3.2230   0.7010 -0.8711000 1.021000 
1 1 1    8    6   98 o   3.4060   0.4513   3.7520   0.5460   3.0590   0.7186 0.6925000 0.9025000 
1 1 1    8    6   99 o   6.2040   0.2565   6.2850   0.3480   6.1240   0.3770 0.1610000 0.5130000 
1 1 1    8    6  100 o   4.4040   0.3813   4.3950   0.5807   4.4130   0.4942 -0.1879000E-01 0.7625000 
1 1 1    8    6  101 o   5.8150   0.2941   6.0870   0.4318   5.5420   0.3993 0.5447000 0.5881000 
1 1 1    8    6  102 o   1.6590   0.5056   1.5540   0.6768   1.7650   0.7513 -0.2107000 1.011000 
1 1 1    8    6  103 o   6.1790   0.2733   6.2350   0.3643   6.1220   0.4075 0.1133000 0.5466000 
1 1 1    8    6  104 o   3.2560   0.4852   3.3190   0.6874   3.1930   0.6849 0.1259000 0.9704000 
1 1 1    8    6  105 o   6.0630   0.3090   6.4090   0.4192   5.7160   0.4541 0.6935000 0.6180000 
1 1 1    8    6  106 o   2.7100   0.5641   2.3830   0.7834   3.0360   0.8117 -0.6533000 1.128000 
1 1 1    8    6  107 o   4.9200   0.3610   5.0090   0.4892   4.8300   0.5310 0.1794000 0.7220000 
1 1 1    8    6  108 o   8.4240   0.2573   8.5150   0.3247   8.3330   0.3993 0.1817000 0.5147000 
1 1 1    8    6  109 o   3.7490   0.4565   3.5600   0.6399   3.9380   0.6513 -0.3779000 0.9131000 
1 1 1    8    6  110 o   2.5210   0.5133   1.6730   0.7162   3.3690   0.7353 -1.696000 1.027000 
1 1 1    8    6  111 o   2.5400   0.5967   2.1150   0.8791   2.9650   0.8070 -0.8504000 1.193000 
1 1 1    8    8    0 f   7.4520   0.2186   7.4520   0.2186   7.4520   0.2186 0.000000 0.000000 
1 1 1    8    8    1 o   6.7540   0.1630   6.5040   0.2352   7.0030   0.2257 -0.4998000 0.3260000 
1 1 1    8    8    2 o   4.2520   0.2207   3.9410   0.3374   4.5620   0.2846 -0.6212000 0.4414000 
1 1 1    8    8    3 o   14.900   0.1406   14.870   0.1991   14.930   0.1986 -0.6326000E-01 0.2812000 
1 1 1    8    8    4 o   10.300   0.1662  10.0000   0.2025   10.590   0.2635 -0.5873000 0.3323000 
1 1 1    8    8    5 o   1.3030   0.3764   1.3160   0.5415   1.2910   0.5231 0.2508000E-01 0.7529000 
1 1 1    8    8    6 o   14.340   0.1752   14.200   0.2871   14.490   0.2009 -0.2906000 0.3504000 
1 1 1    8    8    7 o   8.4270   0.1905   8.3200   0.3195   8.5340   0.2077 -0.2139000 0.3811000 
1 1 1    8    8    8 o   13.800   0.1780   13.870   0.2949   13.730   0.1993 0.1493000 0.3560000 
1 1 1    8    8    9 o   11.800   0.1913   11.690   0.2836   11.910   0.2567 -0.2209000 0.3826000 
1 1 1    8    8   10 o   8.6300   0.1493   8.4010   0.2165   8.8590   0.2056 -0.4579000 0.2985000 
1 1 1    8    8   11 o   4.3410   0.2252   4.1570   0.3371   4.5240   0.2987 -0.3668000 0.4504000 
1 1 1    8    8   12 o   3.4040   0.3603   2.9000   0.6486   3.9080   0.3141 -1.008000 0.7207000 
1 1 1    8    8   13 o   22.930   0.2086   22.770   0.3377   23.080   0.2451 -0.3085000 0.4173000 
1 1 1    8    8   14 o   18.740   0.1575   18.610   0.2214   18.880   0.2241 -0.2679000 0.3150000 
1 1 1    8    8   15 o   14.440   0.2037   14.440   0.2037  ?   ?       ?      ? 
1 1 1    8    8   16 o   10.380   0.1612   10.290   0.1910   10.470   0.2597 -0.1760000 0.3224000 
1 1 1    8    8   17 o   5.8620   0.2054   5.7190   0.2488   6.0040   0.3268 -0.2856000 0.4107000 
1 1 1    8    8   18 o   14.670   0.1631   14.660   0.1866   14.690   0.2675 -0.3450000E-01 0.3262000 
1 1 1    8    8   19 o   2.5990   0.3885   2.7130   0.4691   2.4850   0.6194 0.2285000 0.7770000 
1 1 1    8    8   20 f   4.5060   0.2873   4.2600   0.4501   4.7510   0.3573 -0.4908000 0.5747000 
1 1 1    8    8   21 o   14.890   0.1828   14.800   0.2418   14.970   0.2743 -0.1671000 0.3657000 
1 1 1    8    8   22 o   21.280   0.2074   21.200   0.2613   21.360   0.3222 -0.1583000 0.4149000 
1 1 1    8    8   23 o   9.5100   0.1521   9.4330   0.2001   9.5870   0.2292 -0.1546000 0.3042000 
1 1 1    8    8   24 o   3.3080   0.3004   3.3330   0.3963   3.2820   0.4516 0.5126000E-01 0.6008000 
1 1 1    8    8   25 o   11.690   0.2406   11.120   0.1943   12.250   0.4402 -1.128000 0.4812000 
1 1 1    8    8   26 o   1.9850   0.5750   1.3010   0.5506   2.6680   1.0100 -1.367000 1.150000 
1 1 1    8    8   27 o   9.6680   0.2616   9.3220   0.2010   10.010   0.4830 -0.6913000 0.5231000 
1 1 1    8    8   28 o   7.1240   0.2070   7.1850   0.3139   7.0630   0.2700 0.1223000 0.4141000 
1 1 1    8    8   29 o   13.200   0.1684   13.260   0.2488   13.140   0.2271 0.1262000 0.3369000 
1 1 1    8    8   30 o   10.510   0.1827   10.460   0.2686   10.560   0.2477 -0.1049000 0.3653000 
1 1 1    8    8   31 f   16.610   0.1735   16.610   0.2497   16.610   0.2409 -0.4677000E-02 0.3470000 
1 1 1    8    8   32 o   11.110   0.1747   11.010   0.2570   11.220   0.2366 -0.2145000 0.3494000 
1 1 1    8    8   33 o   3.4840   0.3684   3.1840   0.6417   3.7840   0.3621 -0.6009000 0.7368000 
1 1 1    8    8   34 o   17.320   0.1900   17.330   0.3215   17.300   0.2024 0.3106000E-01 0.3799000 
1 1 1    8    8   35 o   6.5190   0.2081   6.4040   0.3344   6.6350   0.2478 -0.2311000 0.4163000 
1 1 1    8    8   36 o   9.0320   0.1756   8.9880   0.2781   9.0760   0.2146 -0.8761000E-01 0.3513000 
1 1 1    8    8   37 o   22.780   0.1759   22.750   0.2722   22.810   0.2228 -0.5136000E-01 0.3517000 
1 1 1    8    8   38 o   10.870   0.1713   10.960   0.2621   10.790   0.2207 0.1649000 0.3426000 
1 1 1    8    8   39 o   16.040   0.1681   16.010   0.2508   16.080   0.2239 -0.7078000E-01 0.3362000 
1 1 1    8    8   40 o   11.350   0.1730   11.320   0.2629   11.390   0.2250 -0.6829000E-01 0.3460000 
1 1 1    8    8   41 o   7.2690   0.2056   7.3390   0.3204   7.1990   0.2577 0.1403000 0.4112000 
1 1 1    8    8   42 o   21.300   0.1828   21.250   0.2683   21.350   0.2484 -0.9437000E-01 0.3657000 
1 1 1    8    8   43 o   2.8030   0.4390   2.7380   0.7102   2.8680   0.5162 -0.1295000 0.8780000 
1 1 1    8    8   44 o   18.040   0.1420   18.080   0.1941   18.000   0.2073 0.8226000E-01 0.2840000 
1 1 1    8    8   45 o   13.750   0.1408   13.510   0.1871   13.980   0.2104 -0.4698000 0.2816000 
1 1 1    8    8   46 o   14.890   0.1401   14.570   0.1898   15.210   0.2062 -0.6402000 0.2803000 
1 1 1    8    8   47 o   1.9200   0.4440   2.0320   0.6175   1.8070   0.6381 0.2249000 0.8880000 
1 1 1    8    8   48 o   11.500   0.1501   11.560   0.2094   11.430   0.2151 0.1333000 0.3002000 
1 1 1    8    8   49 o   13.130   0.1857   12.700   0.2663   13.570   0.2589 -0.8746000 0.3714000 
1 1 1    8    8   50 o   9.3490   0.1937   8.8180   0.2761   9.8810   0.2717 -1.063000 0.3874000 
1 1 1    8    8   51 o   12.230   0.1453   12.200   0.1951   12.270   0.2154 -0.6429000E-01 0.2906000 
1 1 1    8    8   52 o   18.750   0.1454   18.830   0.1993   18.670   0.2119 0.1658000 0.2909000 
1 1 1    8    8   53 o   24.940   0.1632   24.850   0.2227   25.020   0.2385 -0.1667000 0.3263000 
1 1 1    8    8   54 o   16.520   0.1737   16.300   0.1909   16.730   0.2902 -0.4367000 0.3474000 
1 1 1    8    8   55 o   11.240   0.1866   11.470   0.1893   11.010   0.3217 0.4583000 0.3733000 
1 1 1    8    8   56 o   12.540   0.1454   12.390   0.1885   12.690   0.2215 -0.2968000 0.2908000 
1 1 1    8    8   57 o   9.0640   0.1555   9.0530   0.1923   9.0750   0.2444 -0.2173000E-01 0.3109000 
1 1 1    8    8   58 o   9.9180   0.1526   9.8650   0.1887   9.9700   0.2399 -0.1046000 0.3052000 
1 1 1    8    8   59 o   15.130   0.1385   14.880   0.1734   15.370   0.2161 -0.4863000 0.2770000 
1 1 1    8    8   60 o   9.4520   0.1565   9.4770   0.1938   9.4280   0.2459 0.4906000E-01 0.3130000 
1 1 1    8    8   61 o   6.0320   0.2115   6.0960   0.2517   5.9680   0.3399 0.1277000 0.4230000 
1 1 1    8    8   62 o   12.540   0.1435   12.460   0.1785   12.620   0.2248 -0.1559000 0.2871000 
1 1 1    8    8   63 o   3.7320   0.3482   4.1020   0.3614   3.3610   0.5953 0.7415000 0.6964000 
1 1 1    8    8   64 o   10.300   0.1601   10.310   0.1945   10.290   0.2543 0.1923000E-01 0.3201000 
1 1 1    8    8   65 o   18.700   0.1457   18.620   0.1835   18.790   0.2264 -0.1778000 0.2915000 
1 1 1    8    8   66 o   17.450   0.1471   17.480   0.1833   17.410   0.2300 0.6771000E-01 0.2941000 
1 1 1    8    8   67 o   21.000   0.1528   21.100   0.1924   20.910   0.2373 0.1898000 0.3055000 
1 1 1    8    8   68 o   6.2450   0.2315   6.1690   0.2791   6.3210   0.3693 -0.1523000 0.4629000 
1 1 1    8    8   69 o   11.740   0.1616   11.600   0.1958   11.880   0.2571 -0.2773000 0.3232000 
1 1 1    8    8   70 o   13.960   0.1542   13.730   0.1934   14.190   0.2401 -0.4577000 0.3084000 
1 1 1    8    8   71 o   5.8220   0.3159   5.9690   0.4507   5.6740   0.4429 0.2949000 0.6319000 
1 1 1    8    8   72 o   9.8530   0.2167   9.6810   0.3166   10.030   0.2960 -0.3449000 0.4334000 
1 1 1    8    8   73 o   12.960   0.1865   12.950   0.2667   12.970   0.2608 -0.2273000E-01 0.3731000 
1 1 1    8    8   74 o   12.710   0.1668   12.740   0.2032   12.690   0.2645 0.5180000E-01 0.3336000 
1 1 1    8    8   75 o   10.200   0.1847   9.9720   0.2317   10.430   0.2877 -0.4564000 0.3694000 
1 1 1    8    8   76 o   1.9640   0.5326   1.3870   0.6357   2.5410   0.8546 -1.154000 1.065000 
1 1 1    8    8   77 o   8.7490   0.2280   8.7340   0.2779   8.7640   0.3616 -0.3053000E-01 0.4561000 
1 1 1    8    8   78 o   4.0710   0.5335   3.9350   0.5020   4.2080   0.9416 -0.2728000 1.067000 
1 1 1    8    8   79 o   4.3850   0.3842   4.3500   0.4491   4.4200   0.6235 -0.7012000E-01 0.7684000 
1 1 1    8    8   80 o   5.5960   0.3890   5.6920   0.3710   5.5000   0.6839 0.1918000 0.7781000 
1 1 1    8    8   81 o   5.8010   0.3446   6.0810   0.4855   5.5210   0.4892 0.5600000 0.6892000 
1 1 1    8    8   82 o   5.9560   0.2749   5.8490   0.3856   6.0620   0.3919 -0.2123000 0.5498000 
1 1 1    8    8   83 o   2.3670   0.5981   2.4910   0.8322   2.2430   0.8592 0.2488000 1.196000 
1 1 1    8    8   84 o   9.1230   0.2757   9.3050   0.3170   8.9400   0.4510 0.3655000 0.5513000 
1 1 1    8    8   85 o   11.690   0.1993   11.940   0.2451   11.450   0.3142 0.4889000 0.3985000 
1 1 1    8    8   86 o   5.9650   0.2856   6.4610   0.3317   5.4690   0.4650 0.9920000 0.5712000 
1 1 1    8    8   87 o   13.160   0.1688   13.290   0.2352   13.020   0.2423 0.2717000 0.3377000 
1 1 1    8    8   88 o   2.1180   0.5293   1.5900   0.6841   2.6460   0.8080 -1.056000 1.059000 
1 1 1    8    8   89 o   8.2480   0.2072   8.4880   0.2695   8.0090   0.3148 0.4793000 0.4144000 
1 1 1    8    8   90 o   6.1640   0.2673   6.3020   0.3387   6.0260   0.4136 0.2763000 0.5346000 
1 1 1    8    8   91 o   7.2800   0.2297   7.2070   0.3099   7.3540   0.3392 -0.1470000 0.4594000 
1 1 1    8    8   92 o   3.8080   0.4117   3.8800   0.5295   3.7350   0.6305 0.1452000 0.8233000 
1 1 1    8    8   93 o   7.1070   0.2352   7.3000   0.3021   6.9150   0.3605 0.3847000 0.4704000 
1 1 1    8    8   94 o   3.7830   0.4336   4.3400   0.4774   3.2260   0.7240 1.114000 0.8672000 
1 1 1    8    8   95 o   11.020   0.1735   11.080   0.2342   10.950   0.2561 0.1283000 0.3471000 
1 1 1    8    8   96 o   9.2170   0.1931   9.4060   0.2638   9.0280   0.2820 0.3786000 0.3861000 
1 1 1    8    8   97 o   7.0500   0.2345   7.4070   0.3008   6.6920   0.3597 0.7153000 0.4689000 
1 1 1    8    8   98 f   4.0870   0.3809   4.0060   0.5345   4.1690   0.5427 -0.1630000 0.7617000 
1 1 1    8    8   99 o   6.3780   0.2898   6.2840   0.4506   6.4720   0.3645 -0.1880000 0.5796000 
1 1 1    8    8  100 o   2.3030   0.5663   2.2400   0.8385   2.3650   0.7614 -0.1257000 1.133000 
1 1 1    8    8  101 o   2.4480   0.4631   1.5070   0.6885   3.3880   0.6195 -1.881000 0.9262000 
1 1 1    8    8  102 o   4.3090   0.3610   4.5710   0.4800   4.0470   0.5394 0.5238000 0.7220000 
1 1 1    8    8  103 o   5.1960   0.3124   5.0210   0.4289   5.3710   0.4544 -0.3500000 0.6249000 
1 1 1    8    8  104 o   4.2910   0.3966   4.1670   0.5215   4.4140   0.5976 -0.2472000 0.7932000 
1 1 1    8    8  105 o   1.6780   0.7020   1.6780   0.7020  ?   ?       ?      ? 
1 1 1    8    8  106 o   2.3050   0.5889   1.5970   0.6864   3.0120   0.9571 -1.414000 1.178000 
1 1 1    8    8  107 o   3.2950   0.5188   3.9520   0.6456   2.6380   0.8123 1.314000 1.038000 
1 1 1    8    8  108 o   4.8850   0.3682   5.0630   0.5203   4.7060   0.5213 0.3570000 0.7365000 
1 1 1    8    8  109 o   1.8430   0.5266   2.2530   0.8275   1.4330   0.6516 0.8202000 1.053000 
1 1 1    8   10    0 o   1.1130   0.5261   1.1130   0.5261   1.1130   0.5261 0.000000 0.000000 
1 1 1    8   10    1 o   13.410   0.1621   13.460   0.2290   13.350   0.2295 0.1042000 0.3242000 
1 1 1    8   10    2 o   8.9340   0.1774   8.8650   0.2532   9.0030   0.2485 -0.1381000 0.3548000 
1 1 1    8   10    3 o   7.7830   0.1946   7.7880   0.2743   7.7780   0.2761 0.1065000E-01 0.3892000 
1 1 1    8   10    4 o   13.690   0.1616   13.650   0.2299   13.730   0.2273 -0.8975000E-01 0.3233000 
1 1 1    8   10    5 o   8.6710   0.1811   8.7630   0.2575   8.5790   0.2547 0.1838000 0.3622000 
1 1 1    8   10    6 o   11.280   0.1691   11.250   0.2380   11.310   0.2404 -0.6104000E-01 0.3383000 
1 1 1    8   10    7 o   11.420   0.1653   11.320   0.2388   11.520   0.2286 -0.2047000 0.3306000 
1 1 1    8   10    8 o   11.130   0.1659   11.240   0.2385   11.020   0.2306 0.2141000 0.3317000 
1 1 1    8   10    9 o   13.980   0.1634   13.830   0.2320   14.130   0.2301 -0.3057000 0.3267000 
1 1 1    8   10   10 o   4.5360   0.2902   4.6890   0.4091   4.3840   0.4116 0.3043000 0.5803000 
1 1 1    8   10   11 o   7.6260   0.1969   7.6650   0.2905   7.5870   0.2657 0.7798000E-01 0.3937000 
1 1 1    8   10   12 o   10.960   0.1677   10.950   0.2425   10.960   0.2316 -0.5498000E-02 0.3353000 
1 1 1    8   10   13 f   22.960   0.1938   22.910   0.2862   23.010   0.2616 -0.9313000E-01 0.3877000 
1 1 1    8   10   14 o   5.3460   0.2778   5.2850   0.4278   5.4060   0.3546 -0.1205000 0.5557000 
1 1 1    8   10   15 o   2.4800   0.4871   2.8130   0.7169   2.1470   0.6596 0.6653000 0.9742000 
1 1 1    8   10   16 o   11.470   0.1845   11.330   0.2802   11.610   0.2399 -0.2885000 0.3689000 
1 1 1    8   10   17 o   7.1260   0.1991   7.0340   0.2768   7.2190   0.2864 -0.1849000 0.3982000 
1 1 1    8   10   18 o   12.970   0.2202   13.340   0.2442   12.600   0.3664 0.7440000 0.4403000 
1 1 1    8   10   19 o   9.5160   0.2359   9.5160   0.2359  ?   ?       ?      ? 
1 1 1    8   10   20 o   13.360   0.2173   13.360   0.2173  ?   ?       ?      ? 
1 1 1    8   10   21 o   20.570   0.2227   20.570   0.2227  ?   ?       ?      ? 
1 1 1    8   10   22 o   14.750   0.1851   14.440   0.2155   15.060   0.3010 -0.6201000 0.3702000 
1 1 1    8   10   23 o   16.930   0.1685   16.940   0.2159   16.930   0.2588 0.1237000E-01 0.3371000 
1 1 1    8   10   24 o   23.460   0.1847   23.310   0.2346   23.610   0.2854 -0.3025000 0.3694000 
1 1 1    8   10   25 o   13.310   0.1715   13.300   0.2232   13.310   0.2604 -0.6845000E-02 0.3430000 
1 1 1    8   10   26 o   23.110   0.1977   23.280   0.2743   22.940   0.2848 0.3394000 0.3954000 
1 1 1    8   10   27 o   3.6370   0.3969   3.3050   0.6152   3.9690   0.5018 -0.6640000 0.7939000 
1 1 1    8   10   28 o   4.1220   0.3658   3.6250   0.5844   4.6200   0.4400 -0.9949000 0.7315000 
1 1 1    8   10   29 o   21.850   0.1923   21.930   0.2675   21.770   0.2764 0.1656000 0.3847000 
1 1 1    8   10   30 o   12.020   0.1810   12.050   0.2574   12.000   0.2545 0.5002000E-01 0.3619000 
1 1 1    8   10   31 o   9.1750   0.2355   9.0110   0.3843   9.3390   0.2723 -0.3281000 0.4710000 
1 1 1    8   10   32 o   7.9350   0.2588   7.9820   0.4156   7.8870   0.3085 0.9430000E-01 0.5175000 
1 1 1    8   10   33 o   8.8100   0.2404   8.7110   0.3903   8.9090   0.2807 -0.1974000 0.4807000 
1 1 1    8   10   34 o   18.890   0.1952   18.850   0.2824   18.930   0.2696 -0.8157000E-01 0.3904000 
1 1 1    8   10   35 o   14.200   0.1904   14.260   0.2786   14.140   0.2598 0.1132000 0.3809000 
1 1 1    8   10   36 o   10.760   0.2044   10.760   0.3054   10.760   0.2717 0.3590000E-02 0.4088000 
1 1 1    8   10   37 o   2.9650   0.5040   3.0060   0.7535   2.9230   0.6694 0.8284000E-01 1.008000 
1 1 1    8   10   38 o   16.860   0.1942   16.940   0.2841   16.770   0.2649 0.1690000 0.3885000 
1 1 1    8   10   39 o   7.0770   0.2663   7.0780   0.4188   7.0770   0.3289 0.1519000E-02 0.5325000 
1 1 1    8   10   40 o   16.960   0.1955   17.110   0.2851   16.820   0.2676 0.2862000 0.3911000 
1 1 1    8   10   41 f   10.820   0.2050   11.100   0.3031   10.540   0.2759 0.5528000 0.4099000 
1 1 1    8   10   42 o   10.310   0.2002   10.240   0.3241   10.380   0.2349 -0.1363000 0.4003000 
1 1 1    8   10   43 o   17.720   0.1956   17.570   0.2844   17.880   0.2687 -0.3102000 0.3913000 
1 1 1    8   10   44 o   11.700   0.2741   12.180   0.4709   11.220   0.2805 0.9620000 0.5481000 
1 1 1    8   10   45 o   12.690   0.2755   12.510   0.4716   12.870   0.2850 -0.3562000 0.5510000 
1 1 1    8   10   46 o   16.320   0.2503   15.710   0.4346   16.930   0.2483 -1.224000 0.5005000 
1 1 1    8   10   47 o   11.140   0.1957   11.140   0.3123   11.140   0.2360 0.3410000E-02 0.3914000 
1 1 1    8   10   48 o   9.7020   0.2091   9.7330   0.3328   9.6700   0.2534 0.6298000E-01 0.4183000 
1 1 1    8   10   49 o   26.610   0.2282   26.320   0.3121   26.890   0.3330 -0.5665000 0.4564000 
1 1 1    8   10   50 o   11.960   0.2291   11.880   0.3108   12.030   0.3367 -0.1535000 0.4582000 
1 1 1    8   10   51 o   22.980   0.2192   23.020   0.2994   22.950   0.3202 0.7235000E-01 0.4384000 
1 1 1    8   10   52 o   10.440   0.1678   10.360   0.2310   10.510   0.2434 -0.1565000 0.3356000 
1 1 1    8   10   53 o   13.530   0.1585   13.720   0.2163   13.340   0.2316 0.3829000 0.3169000 
1 1 1    8   10   54 o   4.5860   0.2931   4.7310   0.3832   4.4400   0.4437 0.2903000 0.5862000 
1 1 1    8   10   55 o   9.9880   0.1807   9.7890   0.2476   10.190   0.2632 -0.3999000 0.3613000 
1 1 1    8   10   56 o   8.5790   0.1948   8.7930   0.2611   8.3640   0.2893 0.4293000 0.3897000 
1 1 1    8   10   57 o   15.790   0.1597   16.050   0.2178   15.520   0.2336 0.5316000 0.3193000 
1 1 1    8   10   58 o   4.7550   0.3003   4.6240   0.4225   4.8860   0.4270 -0.2620000 0.6007000 
1 1 1    8   10   59 o   17.980   0.1689   18.080   0.2191   17.870   0.2572 0.2023000 0.3379000 
1 1 1    8   10   60 o   1.7870   0.4762   2.1980   0.7121   1.3770   0.6326 0.8210000 0.9525000 
1 1 1    8   10   61 o   5.0160   0.3021   4.5830   0.4448   5.4490   0.4088 -0.8658000 0.6041000 
1 1 1    8   10   62 o   20.720   0.1825   20.390   0.2673   21.050   0.2485 -0.6642000 0.3650000 
1 1 1    8   10   63 o   12.710   0.1773   12.800   0.2376   12.610   0.2633 0.1876000 0.3547000 
1 1 1    8   10   64 o   19.110   0.1676   19.350   0.2284   18.880   0.2455 0.4661000 0.3353000 
1 1 1    8   10   65 o   14.990   0.1714   14.870   0.2286   15.110   0.2554 -0.2427000 0.3428000 
1 1 1    8   10   66 o   8.2230   0.2839   7.8430   0.4620   8.6030   0.3301 -0.7592000 0.5679000 
1 1 1    8   10   67 o   9.9370   0.2504   9.8860   0.4001   9.9890   0.3012 -0.1028000 0.5008000 
1 1 1    8   10   68 o   11.160   0.2416   11.040   0.3822   11.290   0.2956 -0.2564000 0.4832000 
1 1 1    8   10   69 o   9.6420   0.2212   9.4720   0.2824   9.8130   0.3406 -0.3410000 0.4425000 
1 1 1    8   10   70 o   15.500   0.1831   15.440   0.2341   15.560   0.2816 -0.1192000 0.3662000 
1 1 1    8   10   71 o   6.9610   0.2878   6.7580   0.3710   7.1640   0.4402 -0.4056000 0.5757000 
1 1 1    8   10   72 o   11.210   0.2120   11.040   0.2997   11.390   0.3000 -0.3534000 0.4240000 
1 1 1    8   10   73 o   4.0860   0.4786   3.3810   0.7466   4.7910   0.5991 -1.409000 0.9573000 
1 1 1    8   10   74 o   4.4810   0.4190   4.5990   0.5177   4.3620   0.6590 0.2376000 0.8380000 
1 1 1    8   10   75 o   16.650   0.2186   16.650   0.2758   16.640   0.3393 0.1600000E-01 0.4373000 
1 1 1    8   10   76 o   2.3210   0.7368   2.0050   0.8000   2.6370   1.2380 -0.6324000 1.474000 
1 1 1    8   10   77 o   5.9990   0.4749   6.2950   0.4837   5.7040   0.8175 0.5911000 0.9498000 
1 1 1    8   10   78 o   4.0450   0.6716   4.6720   0.8650   3.4190   1.0280 1.253000 1.343000 
1 1 1    8   10   79 o   12.490   0.1942   12.340   0.2556   12.630   0.2924 -0.2855000 0.3884000 
1 1 1    8   10   80 o   2.6780   0.5415   3.3300   0.6957   2.0270   0.8302 1.303000 1.083000 
1 1 1    8   10   81 o   14.930   0.2415   14.930   0.2415  ?   ?       ?      ? 
1 1 1    8   10   82 o   5.8340   0.3300   6.2230   0.3569   5.4450   0.5551 0.7784000 0.6599000 
1 1 1    8   10   83 o   8.5380   0.2399   8.3710   0.3147   8.7060   0.3621 -0.3356000 0.4797000 
1 1 1    8   10   84 o   5.4730   0.3389   5.6430   0.4196   5.3030   0.5322 0.3400000 0.6777000 
1 1 1    8   10   85 o   8.7630   0.2200   9.0810   0.2686   8.4450   0.3486 0.6368000 0.4400000 
1 1 1    8   10   86 o   5.3100   0.3257   5.0280   0.4228   5.5910   0.4956 -0.5625000 0.6515000 
1 1 1    8   10   87 o   3.8240   0.4640   4.1060   0.5139   3.5410   0.7727 0.5651000 0.9280000 
1 1 1    8   10   88 o   3.0570   0.5061   3.1100   0.6541   3.0050   0.7726 0.1045000 1.012000 
1 1 1    8   10   89 o   5.3300   0.3295   5.8990   0.3678   4.7620   0.5469 1.137000 0.6591000 
1 1 1    8   10   90 o   6.1900   0.2823   6.4200   0.3335   5.9600   0.4556 0.4603000 0.5647000 
1 1 1    8   10   91 o   2.1410   0.5408   2.3990   0.7463   1.8830   0.7829 0.5160000 1.082000 
1 1 1    8   10   92 o   4.9270   0.3207   4.7620   0.4140   5.0920   0.4900 -0.3297000 0.6414000 
1 1 1    8   10   93 o   2.0260   0.5456   1.9930   0.7395   2.0590   0.8024 -0.6585000E-01 1.091000 
1 1 1    8   10   94 o   1.9040   0.5394   1.7230   0.7041   2.0860   0.8172 -0.3629000 1.079000 
1 1 1    8   10   95 o   4.2390   0.4284   4.8840   0.4209   3.5940   0.7463 1.290000 0.8568000 
1 1 1    8   10   96 o   1.5430   0.4741   1.7420   0.7010   1.3430   0.6384 0.3985000 0.9482000 
1 1 1    8   10   97 o   7.5910   0.2992   7.9850   0.4560   7.1970   0.3876 0.7887000 0.5984000 
1 1 1    8   10   98 o   2.4680   0.6006   2.0060   0.8680   2.9310   0.8303 -0.9245000 1.201000 
1 1 1    8   10   99 o   2.4820   0.6030   2.8380   0.8897   2.1270   0.8143 0.7109000 1.206000 
1 1 1    8   10  100 o   2.2530   0.5907   1.8160   0.7268   2.6900   0.9314 -0.8739000 1.181000 
1 1 1    8   10  101 o   5.0180   0.3684   4.7540   0.4452   5.2820   0.5871 -0.5278000 0.7368000 
1 1 1    8   10  102 o   2.5060   0.7467   2.5060   0.7467  ?   ?       ?      ? 
1 1 1    8   10  103 o   4.6940   0.5318   4.5260   0.4448   4.8610   0.9660 -0.3348000 1.064000 
1 1 1    8   10  104 o   6.8100   0.3193   6.9690   0.3266   6.6520   0.5489 0.3169000 0.6387000 
1 1 1    8   10  105 o   3.4740   0.5177   3.5330   0.6860   3.4150   0.7756 0.1182000 1.035000 
1 1 1    8   10  106 o   4.4060   0.4065   4.3300   0.5316   4.4810   0.6151 -0.1510000 0.8130000 
1 1 1    8   12    0 o   12.200   0.2734   12.200   0.2734   12.200   0.2734 0.000000 0.000000 
1 1 1    8   12    1 o   1.8780   0.5197   1.5980   0.6876   2.1580   0.7796 -0.5599000 1.039000 
1 1 1    8   12    2 o   6.8220   0.3102   6.2850   0.5138   7.3590   0.3478 -1.074000 0.6205000 
1 1 1    8   12    3 o   17.370   0.2259   17.670   0.3621   17.060   0.2702 0.6055000 0.4518000 
1 1 1    8   12    4 o   21.520   0.2347   21.440   0.3810   21.610   0.2740 -0.1739000 0.4693000 
1 1 1    8   12    5 o   1.5250   0.4959   1.8860   0.8068   1.1640   0.5768 0.7221000 0.9918000 
1 1 1    8   12    6 o   12.500   0.1906   12.540   0.2703   12.460   0.2687 0.8056000E-01 0.3811000 
1 1 1    8   12    7 o   7.7960   0.2342   7.9320   0.3339   7.6610   0.3286 0.2712000 0.4685000 
1 1 1    8   12    8 o   12.420   0.1900   12.180   0.2694   12.650   0.2682 -0.4626000 0.3801000 
1 1 1    8   12    9 o   5.5180   0.3072   5.8930   0.4110   5.1420   0.4567 0.7512000 0.6144000 
1 1 1    8   12   10 o   17.250   0.2412   17.660   0.2686   16.840   0.4006 0.8263000 0.4823000 
1 1 1    8   12   11 o   2.6460   0.6334   2.3020   0.7422   2.9890   1.0270 -0.6865000 1.267000 
1 1 1    8   12   12 o   15.090   0.2400   15.120   0.2419   15.050   0.4146 0.6204000E-01 0.4800000 
1 1 1    8   12   13 o   8.0460   0.2171   8.1490   0.3031   7.9420   0.3110 0.2068000 0.4343000 
1 1 1    8   12   14 o   10.630   0.1965   10.550   0.2705   10.700   0.2850 -0.1536000 0.3929000 
1 1 1    8   12   15 o   12.340   0.1798   12.160   0.2485   12.530   0.2599 -0.3721000 0.3596000 
1 1 1    8   12   16 o   13.720   0.1777   13.300   0.2410   14.130   0.2612 -0.8294000 0.3554000 
1 1 1    8   12   17 o   9.0050   0.2047   8.7970   0.2864   9.2130   0.2926 -0.4165000 0.4094000 
1 1 1    8   12   18 o   3.2780   0.4439   2.2890   0.7526   4.2680   0.4710 -1.979000 0.8879000 
1 1 1    8   12   19 o   4.9540   0.3830   5.1000   0.5683   4.8080   0.5135 0.2924000 0.7659000 
1 1 1    8   12   20 o   6.8220   0.3139   7.1620   0.4270   6.4810   0.4601 0.6804000 0.6278000 
1 1 1    8   12   21 o   8.4010   0.2536   8.4030   0.3387   8.3990   0.3775 0.4394000E-02 0.5072000 
1 1 1    8   12   22 o   7.8460   0.3185   7.8460   0.3185  ?   ?       ?      ? 
1 1 1    8   12   23 o   22.590   0.2296   22.610   0.2498   22.580   0.3853 0.3137000E-01 0.4591000 
1 1 1    8   12   24 o   4.7530   0.3578   4.2610   0.5544   5.2440   0.4526 -0.9832000 0.7156000 
1 1 1    8   12   25 o   7.2520   0.2491   7.2830   0.3363   7.2210   0.3676 0.6219000E-01 0.4982000 
1 1 1    8   12   26 o   22.930   0.1959   22.850   0.2516   23.010   0.3004 -0.1632000 0.3918000 
1 1 1    8   12   27 o   18.910   0.1863   19.200   0.2423   18.620   0.2831 0.5840000 0.3726000 
1 1 1    8   12   28 o   13.470   0.1907   13.160   0.2570   13.770   0.2819 -0.6029000 0.3815000 
1 1 1    8   12   29 o   8.3850   0.2290   8.5720   0.3126   8.1990   0.3346 0.3734000 0.4579000 
1 1 1    8   12   30 o   7.9050   0.2346   8.2640   0.3171   7.5460   0.3458 0.7178000 0.4692000 
1 1 1    8   12   31 o   11.790   0.2234   11.930   0.3348   11.650   0.2958 0.2809000 0.4467000 
1 1 1    8   12   32 o   8.8720   0.2222   8.6790   0.3025   9.0640   0.3255 -0.3846000 0.4443000 
1 1 1    8   12   33 o   8.7220   0.2683   8.4030   0.4252   9.0420   0.3275 -0.6387000 0.5367000 
1 1 1    8   12   34 o   5.6370   0.3394   5.6870   0.5132   5.5870   0.4443 0.1003000 0.6788000 
1 1 1    8   12   35 o   12.150   0.2250   12.100   0.3363   12.210   0.2990 -0.1094000 0.4500000 
1 1 1    8   12   36 o   10.160   0.2364   10.100   0.3554   10.210   0.3119 -0.1071000 0.4728000 
1 1 1    8   12   37 o   3.1170   0.5711   3.4350   0.8351   2.7990   0.7792 0.6363000 1.142000 
1 1 1    8   12   38 f   11.060   0.3080   11.020   0.5313   11.090   0.3118 -0.6541000E-01 0.6161000 
1 1 1    8   12   39 o   9.9560   0.3474   9.5580   0.6211   10.350   0.3114 -0.7957000 0.6948000 
1 1 1    8   12   40 o   10.220   0.3464   10.060   0.6177   10.380   0.3135 -0.3191000 0.6927000 
1 1 1    8   12   41 o   6.0750   0.3362   6.5340   0.4847   5.6160   0.4660 0.9184000 0.6724000 
1 1 1    8   12   42 o   6.2340   0.3370   6.3840   0.5216   6.0840   0.4268 0.3009000 0.6739000 
1 1 1    8   12   43 o   14.590   0.3399   14.530   0.3276   14.650   0.5955 -0.1182000 0.6797000 
1 1 1    8   12   44 o   10.170   0.4092   10.110   0.3680   10.230   0.7311 -0.1183000 0.8185000 
1 1 1    8   12   45 o   9.5440   0.4287   10.400   0.3672   8.6870   0.7748 1.714000 0.8573000 
1 1 1    8   12   46 o   14.410   0.2248   14.140   0.3330   14.670   0.3023 -0.5307000 0.4497000 
1 1 1    8   12   47 f   10.620   0.2505   10.540   0.3802   10.700   0.3262 -0.1616000 0.5010000 
1 1 1    8   12   48 o   11.280   0.2447   11.230   0.3696   11.320   0.3208 -0.9152000E-01 0.4894000 
1 1 1    8   12   49 o   13.470   0.2311   13.430   0.3426   13.510   0.3103 -0.8359000E-01 0.4623000 
1 1 1    8   12   50 o   23.200   0.2066   23.360   0.3266   23.050   0.2530 0.3104000 0.4131000 
1 1 1    8   12   51 o   9.2970   0.2561   9.5340   0.4161   9.0610   0.2987 0.4729000 0.5122000 
1 1 1    8   12   52 o   12.080   0.2255   12.050   0.3687   12.110   0.2599 -0.5998000E-01 0.4511000 
1 1 1    8   12   53 o   13.760   0.2160   13.870   0.3471   13.640   0.2572 0.2218000 0.4320000 
1 1 1    8   12   54 o   8.7430   0.2747   8.8910   0.4479   8.5960   0.3181 0.2953000 0.5493000 
1 1 1    8   12   55 o   3.1480   0.6059   2.8230   0.9898   3.4730   0.6989 -0.6498000 1.212000 
1 1 1    8   12   56 o   9.6820   0.2617   9.6390   0.4252   9.7250   0.3051 -0.8649000E-01 0.5233000 
1 1 1    8   12   57 o   10.770   0.2507   11.090   0.3931   10.440   0.3113 0.6541000 0.5014000 
1 1 1    8   12   58 o   6.5800   0.3823   6.1610   0.6339   6.9990   0.4276 -0.8385000 0.7646000 
1 1 1    8   12   59 o   3.0730   0.6629   3.2320   1.0270   2.9150   0.8388 0.3168000 1.326000 
1 1 1    8   12   60 o   9.5710   0.2819   9.4950   0.4564   9.6470   0.3312 -0.1519000 0.5639000 
1 1 1    8   12   61 o   15.530   0.2223   15.720   0.3605   15.340   0.2602 0.3804000 0.4446000 
1 1 1    8   12   62 o   8.4400   0.2502   8.5720   0.3455   8.3080   0.3620 0.2646000 0.5004000 
1 1 1    8   12   63 f   13.470   0.1948   13.370   0.2686   13.570   0.2821 -0.2053000 0.3896000 
1 1 1    8   12   64 o   11.750   0.2230   11.670   0.3320   11.840   0.2979 -0.1746000 0.4461000 
1 1 1    8   12   65 o   5.9430   0.3468   5.9350   0.4962   5.9500   0.4847 -0.1455000E-01 0.6936000 
1 1 1    8   12   66 o   9.5330   0.2404   9.4710   0.3530   9.5940   0.3266 -0.1222000 0.4809000 
1 1 1    8   12   67 o   9.2040   0.2992   8.4940   0.4956   9.9150   0.3355 -1.421000 0.5984000 
1 1 1    8   12   68 o   4.6990   0.4569   4.3290   0.7091   5.0690   0.5762 -0.7401000 0.9137000 
1 1 1    8   12   69 o   5.5760   0.3737   5.7780   0.5369   5.3740   0.5199 0.4041000 0.7474000 
1 1 1    8   12   70 o   3.0700   0.6352   3.0980   0.8076   3.0420   0.9808 0.5628000E-01 1.270000 
1 1 1    8   12   71 f   2.6170   0.6118   3.0410   0.8161   2.1930   0.9118 0.8479000 1.224000 
1 1 1    8   12   72 o   4.3300   0.8031   4.5360   0.6151   4.1230   1.4840 0.4131000 1.606000 
1 1 1    8   12   73 o   2.5730   0.6945   2.4320   0.8840   2.7150   1.0710 -0.2833000 1.389000 
1 1 1    8   12   74 o   9.0840   0.3314   8.6690   0.5628   9.4980   0.3503 -0.8292000 0.6629000 
1 1 1    8   12   75 o   3.0690   0.6866   3.9780   1.0780   2.1600   0.8502 1.819000 1.373000 
1 1 1    8   12   76 o   12.640   0.2102   12.360   0.2842   12.930   0.3096 -0.5741000 0.4203000 
1 1 1    8   12   77 o   2.8740   0.6168   3.3010   0.7731   2.4460   0.9614 0.8544000 1.234000 
1 1 1    8   12   78 o   5.1950   0.4262   4.8260   0.5397   5.5630   0.6597 -0.7370000 0.8523000 
1 1 1    8   12   79 o   9.7620   0.2271   9.5850   0.3142   9.9390   0.3279 -0.3542000 0.4542000 
1 1 1    8   12   80 o   5.4240   0.3535   5.3850   0.4864   5.4630   0.5130 -0.7750000E-01 0.7069000 
1 1 1    8   12   81 o   3.6520   0.5100   3.1140   0.7828   4.1890   0.6538 -1.075000 1.020000 
1 1 1    8   12   82 o   2.7740   0.5850   2.7100   0.8075   2.8380   0.8467 -0.1285000 1.170000 
1 1 1    8   12   83 o   11.730   0.2141   11.540   0.2828   11.920   0.3215 -0.3783000 0.4282000 
1 1 1    8   12   84 o   2.5780   0.5566   1.9560   0.7894   3.1990   0.7849 -1.243000 1.113000 
1 1 1    8   12   85 o   3.0530   0.5218   2.2010   0.8182   3.9060   0.6477 -1.705000 1.044000 
1 1 1    8   12   86 o   1.7810   0.5282   2.0450   0.7881   1.5180   0.7035 0.5266000 1.056000 
1 1 1    8   12   87 o   3.8560   0.4743   3.6250   0.6521   4.0870   0.6889 -0.4618000 0.9486000 
1 1 1    8   12   88 o   2.0660   0.5649   2.0010   0.7691   2.1320   0.8275 -0.1316000 1.130000 
1 1 1    8   12   89 o   2.5690   0.5726   2.7430   0.7737   2.3960   0.8442 0.3477000 1.145000 
1 1 1    8   12   90 o   1.7600   0.5314   1.5030   0.6810   2.0170   0.8159 -0.5142000 1.063000 
1 1 1    8   12   91 o   3.0160   0.5527   2.5860   0.8085   3.4470   0.7538 -0.8614000 1.105000 
1 1 1    8   12   92 o   7.9210   0.2679   7.5320   0.3492   8.3100   0.4065 -0.7776000 0.5359000 
1 1 1    8   12   93 o   6.6240   0.3177   5.9390   0.4709   7.3100   0.4266 -1.370000 0.6354000 
1 1 1    8   12   94 o   5.8250   0.4780   5.9420   0.7846   5.7080   0.5461 0.2340000 0.9559000 
1 1 1    8   12   95 o   4.9800   0.6241   4.4580   1.1160   5.5010   0.5596 -1.043000 1.248000 
1 1 1    8   12   96 o   5.0770   0.3673   4.9040   0.5206   5.2490   0.5183 -0.3447000 0.7347000 
1 1 1    8   12   97 o   1.7200   0.5224   1.8000   0.7420   1.6400   0.7356 0.1598000 1.045000 
1 1 1    8   12   98 o   2.4070   0.6343   1.9160   0.8040   2.8990   0.9813 -0.9828000 1.269000 
1 1 1    8   12   99 o   2.7870   0.7250   1.9420   0.8167   3.6310   1.1980 -1.689000 1.450000 
1 1 1    8   12  100 o   3.2820   0.6336   3.2100   0.8547   3.3540   0.9355 -0.1438000 1.267000 
1 1 1    8   12  101 o   3.2320   0.5901   2.9380   0.7509   3.5270   0.9105 -0.5888000 1.180000 
1 1 1    8   12  102 f   3.4800   0.5131   3.7940   0.5999   3.1670   0.8326 0.6262000 1.026000 
1 1 1    8   12  103 o   4.7330   0.3999   5.1240   0.4758   4.3420   0.6429 0.7827000 0.7998000 
1 1 1    8   14    0 o   9.0880   0.3773   9.0880   0.3773   9.0880   0.3773 0.000000 0.000000 
1 1 1    8   14    1 o   10.150   0.3068   10.200   0.5065   10.100   0.3464 0.1027000 0.6136000 
1 1 1    8   14    2 o   21.820   0.2726   21.860   0.4534   21.790   0.3029 0.6971000E-01 0.5453000 
1 1 1    8   14    3 o   11.270   0.3094   11.460   0.5190   11.090   0.3371 0.3625000 0.6188000 
1 1 1    8   14    4 o   10.360   0.3191   10.590   0.5334   10.140   0.3502 0.4534000 0.6381000 
1 1 1    8   14    5 f   14.930   0.2710   14.330   0.4489   15.540   0.3037 -1.204000 0.5419000 
1 1 1    8   14    6 o   26.720   0.2304   26.490   0.3248   26.960   0.3268 -0.4681000 0.4608000 
1 1 1    8   14    7 o   5.3490   0.3914   5.9500   0.4948   4.7480   0.6067 1.202000 0.7829000 
1 1 1    8   14    8 o   2.5030   0.6005   2.2590   0.8471   2.7470   0.8515 -0.4886000 1.201000 
1 1 1    8   14    9 o   8.2300   0.2542   8.3520   0.3464   8.1080   0.3720 0.2438000 0.5083000 
1 1 1    8   14   10 o   9.4430   0.2348   9.0450   0.3283   9.8400   0.3358 -0.7954000 0.4696000 
1 1 1    8   14   11 o   14.190   0.2048   13.830   0.2736   14.540   0.3048 -0.7110000 0.4096000 
1 1 1    8   14   12 o   12.130   0.2473   12.360   0.2873   11.900   0.4027 0.4602000 0.4947000 
1 1 1    8   14   13 o   3.4280   0.5556   3.7700   0.6743   3.0850   0.8833 0.6851000 1.111000 
1 1 1    8   14   14 o   10.690   0.2554   10.280   0.3033   11.100   0.4110 -0.8186000 0.5108000 
1 1 1    8   14   15 o   6.4610   0.3301   6.4530   0.4103   6.4690   0.5171 -0.1543000E-01 0.6601000 
1 1 1    8   14   16 o   11.640   0.2477   11.360   0.2942   11.930   0.3987 -0.5698000 0.4955000 
1 1 1    8   14   17 o   12.920   0.2323   12.950   0.2790   12.900   0.3716 0.5221000E-01 0.4646000 
1 1 1    8   14   18 o   18.490   0.2326   18.880   0.2685   18.100   0.3800 0.7832000 0.4653000 
1 1 1    8   14   19 o   6.2570   0.3376   5.9210   0.4605   6.5940   0.4938 -0.6727000 0.6751000 
1 1 1    8   14   20 o   11.390   0.2437   11.660   0.3071   11.120   0.3784 0.5420000 0.4874000 
1 1 1    8   14   21 o   11.830   0.2474   12.240   0.2926   11.430   0.3991 0.8108000 0.4949000 
1 1 1    8   14   22 o   5.1080   0.4081   4.6450   0.5941   5.5710   0.5597 -0.9257000 0.8162000 
1 1 1    8   14   23 o   2.8880   0.6322   2.3940   0.9494   3.3810   0.8351 -0.9874000 1.264000 
1 1 1    8   14   24 o   4.5830   0.4843   4.4060   0.7759   4.7590   0.5800 -0.3527000 0.9687000 
1 1 1    8   14   25 o   9.8080   0.4287   9.0890   0.4126   10.530   0.7515 -1.439000 0.8573000 
1 1 1    8   14   26 o   3.1760   0.7923   2.7980   0.8366   3.5540   1.3460 -0.7552000 1.585000 
1 1 1    8   14   27 o   11.460   0.2362   12.070   0.2994   10.840   0.3654 1.225000 0.4724000 
1 1 1    8   14   28 o   13.880   0.2140   14.150   0.2815   13.610   0.3223 0.5413000 0.4279000 
1 1 1    8   14   29 o   9.1000   0.2608   9.2640   0.3524   8.9360   0.3844 0.3288000 0.5215000 
1 1 1    8   14   30 o   9.9110   0.2581   10.120   0.3540   9.7050   0.3757 0.4119000 0.5162000 
1 1 1    8   14   31 o   24.210   0.2404   24.410   0.3486   24.010   0.3312 0.3941000 0.4808000 
1 1 1    8   14   32 o   9.2220   0.2992   9.3860   0.4507   9.0570   0.3936 0.3283000 0.5984000 
1 1 1    8   14   33 o   2.0400   0.5838   2.3050   0.8580   1.7740   0.7920 0.5314000 1.168000 
1 1 1    8   14   34 o   9.2510   0.2615   8.9290   0.3633   9.5740   0.3762 -0.6450000 0.5230000 
1 1 1    8   14   35 o   3.5800   0.5824   2.8750   0.9592   4.2840   0.6610 -1.409000 1.165000 
1 1 1    8   14   36 o   7.5860   0.5899   6.5380   0.7487   8.6350   0.9119 -2.097000 1.180000 
1 1 1    8   14   37 o   13.340   0.4002   13.580   0.3743   13.090   0.7075 0.4950000 0.8004000 
1 1 1    8   14   38 o   19.370   0.3507   19.710   0.3495   19.040   0.6080 0.6733000 0.7013000 
1 1 1    8   14   39 o   13.390   0.2563   13.740   0.3777   13.040   0.3465 0.6991000 0.5125000 
1 1 1    8   14   40 o   11.140   0.2762   11.290   0.4188   10.980   0.3602 0.3047000 0.5524000 
1 1 1    8   14   41 o   6.8400   0.4013   6.2830   0.6188   7.3970   0.5112 -1.113000 0.8027000 
1 1 1    8   14   42 o   14.360   0.2716   14.310   0.3867   14.410   0.3814 -0.9501000E-01 0.5431000 
1 1 1    8   14   43 f   21.070   0.2642   21.360   0.3593   20.780   0.3873 0.5832000 0.5283000 
1 1 1    8   14   44 o   19.620   0.2648   20.030   0.3598   19.210   0.3888 0.8179000 0.5297000 
1 1 1    8   14   45 o   17.630   0.2676   17.600   0.3658   17.650   0.3906 -0.4942000E-01 0.5352000 
1 1 1    8   14   46 o   12.200   0.2740   12.300   0.4167   12.110   0.3560 0.1902000 0.5480000 
1 1 1    8   14   47 o   3.7790   0.6581   3.6980   1.0280   3.8600   0.8217 -0.1616000 1.316000 
1 1 1    8   14   48 o   25.640   0.2498   25.930   0.3603   25.360   0.3463 0.5636000 0.4997000 
1 1 1    8   14   49 o   20.070   0.2475   19.840   0.3641   20.290   0.3354 -0.4561000 0.4950000 
1 1 1    8   14   50 o   19.310   0.2472   19.790   0.3663   18.830   0.3321 0.9641000 0.4944000 
1 1 1    8   14   51 o   9.1420   0.4034   8.8690   0.6904   9.4150   0.4173 -0.5467000 0.8067000 
1 1 1    8   14   52 o   2.9080   0.7718   3.3580   1.2360   2.4570   0.9251 0.9007000 1.544000 
1 1 1    8   14   53 o   5.5810   0.5890   6.5030   0.9106   4.6590   0.7473 1.844000 1.178000 
1 1 1    8   14   54 o   6.8590   0.5411   6.5550   0.9390   7.1620   0.5378 -0.6069000 1.082000 
1 1 1    8   14   55 o   7.9700   0.3964   7.6450   0.6496   8.2960   0.4543 -0.6509000 0.7927000 
1 1 1    8   14   56 o   9.0760   0.3508   9.1230   0.5412   9.0290   0.4465 0.9470000E-01 0.7016000 
1 1 1    8   14   57 o   11.390   0.2868   11.420   0.4765   11.360   0.3193 0.5646000E-01 0.5735000 
1 1 1    8   14   58 o   4.2580   0.6435   4.2370   1.0710   4.2790   0.7139 -0.4288000E-01 1.287000 
1 1 1    8   14   59 o   10.960   0.2948   11.370   0.4827   10.550   0.3384 0.8148000 0.5895000 
1 1 1    8   14   60 o   2.4840   0.6540   2.0500   0.9500   2.9180   0.8991 -0.8674000 1.308000 
1 1 1    8   14   61 o   17.820   0.2461   17.720   0.3992   17.920   0.2879 -0.1966000 0.4922000 
1 1 1    8   14   62 o   6.7160   0.6061   6.9920   1.1030   6.4400   0.5018 0.5527000 1.212000 
1 1 1    8   14   63 f   7.9250   0.5485   7.7260   1.0130   8.1240   0.4203 -0.3980000 1.097000 
1 1 1    8   14   64 o   4.0600   0.7109   3.4050   1.1470   4.7160   0.8404 -1.311000 1.422000 
1 1 1    8   14   65 o   4.0910   0.7493   4.4540   1.1230   3.7290   0.9923 0.7252000 1.499000 
1 1 1    8   14   66 o   4.8680   0.6711   4.1800   1.1230   5.5570   0.7359 -1.377000 1.342000 
1 1 1    8   14   67 o   8.1770   0.3672   8.2430   0.4000   8.1110   0.6159 0.1321000 0.7344000 
1 1 1    8   14   68 o   3.3930   0.6929   3.2280   0.8684   3.5590   1.0800 -0.3313000 1.386000 
1 1 1    8   14   69 o   9.1580   0.2697   8.9830   0.3776   9.3320   0.3851 -0.3493000 0.5393000 
1 1 1    8   14   70 o   5.5210   0.4075   5.7140   0.5768   5.3280   0.5757 0.3858000 0.8150000 
1 1 1    8   14   71 o   12.690   0.2922   12.330   0.4700   13.050   0.3473 -0.7130000 0.5844000 
1 1 1    8   14   72 o   5.9200   0.3779   6.0670   0.5193   5.7740   0.5491 0.2933000 0.7558000 
1 1 1    8   14   73 o   4.8360   0.4670   5.3770   0.5663   4.2940   0.7428 1.082000 0.9340000 
1 1 1    8   14   74 o   4.8750   0.5124   5.1270   0.5863   4.6220   0.8404 0.5053000 1.025000 
1 1 1    8   14   75 o   4.9500   0.4470   4.4710   0.6511   5.4290   0.6126 -0.9584000 0.8940000 
1 1 1    8   14   76 o   3.8230   0.5334   4.8400   0.6013   2.8060   0.8811 2.034000 1.067000 
1 1 1    8   14   77 o   4.0740   0.5092   4.2550   0.6960   3.8920   0.7435 0.3636000 1.018000 
1 1 1    8   14   78 o   5.9970   0.3434   6.2630   0.4777   5.7320   0.4934 0.5304000 0.6868000 
1 1 1    8   14   79 o   9.5380   0.2631   9.4100   0.3516   9.6660   0.3914 -0.2554000 0.5261000 
1 1 1    8   14   80 o   6.8270   0.3261   6.1450   0.4677   7.5090   0.4546 -1.365000 0.6522000 
1 1 1    8   14   81 o   1.9820   0.5529   2.3600   0.8326   1.6030   0.7278 0.7569000 1.106000 
1 1 1    8   14   82 o   5.6100   0.3496   5.4960   0.4960   5.7250   0.4927 -0.2281000 0.6991000 
1 1 1    8   14   83 o   2.6160   0.5823   2.8930   0.8196   2.3390   0.8275 0.5547000 1.165000 
1 1 1    8   14   84 o   9.2770   0.2550   9.1610   0.3317   9.3930   0.3875 -0.2326000 0.5100000 
1 1 1    8   14   85 o   4.7700   0.4616   5.5060   0.4800   4.0340   0.7887 1.472000 0.9233000 
1 1 1    8   14   86 o   3.1740   0.5921   3.3930   0.7367   2.9540   0.9272 0.4384000 1.184000 
1 1 1    8   14   87 o   3.9050   0.4767   3.4930   0.7155   4.3160   0.6301 -0.8220000 0.9533000 
1 1 1    8   14   88 o   2.2710   0.5948   2.4530   0.8423   2.0890   0.8400 0.3642000 1.190000 
1 1 1    8   14   89 o   3.3090   0.7035   3.6960   1.1140   2.9220   0.8598 0.7742000 1.407000 
1 1 1    8   14   90 o   1.8900   0.7930  ?   ?    1.8900   0.7930      ?      ? 
1 1 1    8   14   91 f   3.6710   0.5661   4.1550   0.7792   3.1880   0.8214 0.9669000 1.132000 
1 1 1    8   14   92 o   5.9070   0.3594   6.1480   0.5214   5.6650   0.4946 0.4831000 0.7187000 
1 1 1    8   14   93 o   2.2620   0.6200   2.0420   0.8092   2.4810   0.9396 -0.4383000 1.240000 
1 1 1    8   14   94 o   2.3770   0.5901   2.6840   0.8052   2.0690   0.8628 0.6158000 1.180000 
1 1 1    8   14   95 o   2.2840   0.6538   2.2620   0.8127   2.3070   1.0240 -0.4470000E-01 1.308000 
1 1 1    8   14   96 o   2.4370   0.6273   2.2860   0.8207   2.5890   0.9489 -0.3037000 1.255000 
1 1 1    8   14   97 o   3.7950   0.5668   3.9850   0.6303   3.6060   0.9421 0.3786000 1.134000 
1 1 1    8   14   98 o   2.5370   0.5655   1.8800   0.7608   3.1950   0.8369 -1.315000 1.131000 
1 1 1    8   14   99 o   2.0640   0.5762   2.1270   0.7922   2.0010   0.8369 0.1259000 1.152000 
1 1 1    8   14  100 o   1.9600   0.9367  ?   ?    1.9600   0.9367      ?      ? 
1 1 1    8   16    0 o   22.080   0.3269   22.080   0.3269   22.080   0.3269 0.000000 0.000000 
1 1 1    8   16    1 o   3.7760   0.5698   5.0250   0.6833   2.5270   0.9121 2.498000 1.140000 
1 1 1    8   16    2 o   13.940   0.2411   14.030   0.3473   13.840   0.3346 0.1908000 0.4823000 
1 1 1    8   16    3 o   18.200   0.2343   18.120   0.3330   18.270   0.3297 -0.1490000 0.4686000 
1 1 1    8   16    4 o   12.020   0.2582   12.060   0.3622   11.990   0.3682 0.6374000E-01 0.5165000 
1 1 1    8   16    5 o   18.890   0.2305   19.030   0.3251   18.750   0.3268 0.2794000 0.4609000 
1 1 1    8   16    6 o   8.1020   0.2961   8.0230   0.4052   8.1820   0.4319 -0.1591000 0.5922000 
1 1 1    8   16    7 o   2.0150   0.6035   1.9520   0.8300   2.0770   0.8762 -0.1247000 1.207000 
1 1 1    8   16    8 o   16.450   0.2184   16.250   0.2941   16.640   0.3229 -0.3858000 0.4367000 
1 1 1    8   16    9 o   30.260   0.2359   29.860   0.3060   30.650   0.3590 -0.7862000 0.4717000 
1 1 1    8   16   10 o   14.140   0.2339   14.250   0.3076   14.020   0.3524 0.2297000 0.4678000 
1 1 1    8   16   11 o   13.130   0.2366   12.780   0.3285   13.470   0.3407 -0.6982000 0.4733000 
1 1 1    8   16   12 o   25.350   0.2249   25.540   0.2946   25.160   0.3400 0.3778000 0.4499000 
1 1 1    8   16   13 o   20.530   0.2184   20.380   0.2928   20.690   0.3242 -0.3145000 0.4368000 
1 1 1    8   16   14 o   11.930   0.2539   12.050   0.3390   11.820   0.3780 0.2298000 0.5078000 
1 1 1    8   16   15 o   17.480   0.2171   17.600   0.2906   17.370   0.3225 0.2312000 0.4341000 
1 1 1    8   16   16 o   4.7760   0.4945   4.3610   0.7573   5.1910   0.6360 -0.8295000 0.9890000 
1 1 1    8   16   17 o   19.600   0.2557   19.560   0.2897   19.640   0.4215 -0.8545000E-01 0.5115000 
1 1 1    8   16   18 o   6.8750   0.3816   6.2010   0.5263   7.5490   0.5528 -1.348000 0.7633000 
1 1 1    8   16   19 o   12.390   0.2743   12.010   0.3448   12.760   0.4268 -0.7559000 0.5487000 
1 1 1    8   16   20 o   5.9840   0.4365   6.0630   0.5760   5.9050   0.6561 0.1582000 0.8731000 
1 1 1    8   16   21 o   16.790   0.2826   16.570   0.3727   17.010   0.4248 -0.4355000 0.5652000 
1 1 1    8   16   22 o   5.6570   0.5114   5.2910   0.7794   6.0230   0.6623 -0.7313000 1.023000 
1 1 1    8   16   23 o   18.320   0.2797   18.240   0.3766   18.390   0.4137 -0.1563000 0.5594000 
1 1 1    8   16   24 o   17.580   0.2566   17.570   0.3052   17.580   0.4126 -0.1298000E-01 0.5132000 
1 1 1    8   16   25 o   24.540   0.2644   24.680   0.3019   24.400   0.4342 0.2822000 0.5289000 
1 1 1    8   16   26 o   4.5860   0.6190   4.4900   0.9681   4.6820   0.7717 -0.1921000 1.238000 
1 1 1    8   16   27 o   24.440   0.3936   24.490   0.4975   24.380   0.6100 0.1151000 0.7872000 
1 1 1    8   16   28 o   24.100   0.3621   23.930   0.3524   24.260   0.6328 -0.3337000 0.7243000 
1 1 1    8   16   29 o   12.710   0.4346   12.720   0.4180   12.710   0.7622 0.3169000E-02 0.8693000 
1 1 1    8   16   30 f   6.7260   0.7056   5.9820   0.6914   7.4700   1.2300 -1.488000 1.411000 
1 1 1    8   16   31 o   4.8400   0.5849   4.5090   0.8961   5.1710   0.7521 -0.6623000 1.170000 
1 1 1    8   16   32 o   7.2750   0.4015   7.2190   0.5983   7.3320   0.5355 -0.1128000 0.8029000 
1 1 1    8   16   33 f   8.4670   0.3654   9.2610   0.4940   7.6720   0.5385 1.589000 0.7308000 
1 1 1    8   16   34 o   13.220   0.2809   13.380   0.4166   13.070   0.3769 0.3085000 0.5618000 
1 1 1    8   16   35 o   9.1660   0.3153   9.2920   0.4306   9.0400   0.4607 0.2522000 0.6306000 
1 1 1    8   16   36 o   5.7400   0.4631   5.7190   0.6370   5.7620   0.6723 -0.4369000E-01 0.9261000 
1 1 1    8   16   37 o   6.4300   0.4255   7.2830   0.5261   5.5770   0.6688 1.706000 0.8509000 
1 1 1    8   16   38 o   2.8090   0.7359   2.6890   1.0750   2.9290   1.0060 -0.2396000 1.472000 
1 1 1    8   16   39 o   9.2390   0.3823   9.4570   0.5926   9.0210   0.4833 0.4354000 0.7647000 
1 1 1    8   16   40 o   3.0610   0.7649   2.8580   1.1180   3.2630   1.0440 -0.4053000 1.530000 
1 1 1    8   16   41 o   6.6070   0.4917   6.9030   0.7557   6.3120   0.6292 0.5916000 0.9834000 
1 1 1    8   16   42 o   19.600   0.2688   19.340   0.3999   19.860   0.3592 -0.5188000 0.5376000 
1 1 1    8   16   43 o   3.3640   0.7620   2.9220   1.1440   3.8070   1.0070 -0.8855000 1.524000 
1 1 1    8   16   44 o   7.3510   0.4547   6.8860   0.7410   7.8150   0.5270 -0.9291000 0.9093000 
1 1 1    8   16   45 o   12.680   0.3124   12.860   0.4741   12.500   0.4070 0.3551000 0.6248000 
1 1 1    8   16   46 o   17.620   0.2875   17.940   0.4405   17.300   0.3696 0.6307000 0.5750000 
1 1 1    8   16   47 o   11.610   0.3247   12.210   0.4874   11.000   0.4292 1.204000 0.6494000 
1 1 1    8   16   48 o   6.0270   0.5500   5.9390   0.8718   6.1140   0.6708 -0.1743000 1.100000 
1 1 1    8   16   49 o   10.720   0.3558   10.220   0.5674   11.210   0.4294 -0.9909000 0.7116000 
1 1 1    8   16   50 o   9.9090   0.3705   9.6970   0.5823   10.120   0.4583 -0.4249000 0.7410000 
1 1 1    8   16   51 o   9.1840   0.4059   9.3260   0.6155   9.0410   0.5294 0.2846000 0.8119000 
1 1 1    8   16   52 o   9.0180   0.4168   8.1610   0.6826   9.8760   0.4786 -1.715000 0.8337000 
1 1 1    8   16   53 o   2.6610   0.7677   3.0440   1.1770   2.2780   0.9862 0.7658000 1.535000 
1 1 1    8   16   54 o   2.9820   0.7910   3.1860   1.1910   2.7780   1.0410 0.4082000 1.582000 
1 1 1    8   16   55 o   8.2260   0.5763   8.9960   0.9585   7.4550   0.6403 1.541000 1.153000 
1 1 1    8   16   56 o   5.0720   0.8033   3.9030   1.4450   6.2410   0.7018 -2.338000 1.607000 
1 1 1    8   16   57 o   8.4860   0.5772   8.4670   1.0300   8.5050   0.5205 -0.3775000E-01 1.154000 
1 1 1    8   16   58 o   6.9870   0.5282   6.3190   0.8968   7.6550   0.5583 -1.336000 1.056000 
1 1 1    8   16   59 o   6.8210   0.5099   7.0110   0.8120   6.6310   0.6171 0.3795000 1.020000 
1 1 1    8   16   60 o   6.3670   0.8226   6.5460   0.8419   6.1890   1.4130 0.3570000 1.645000 
1 1 1    8   16   61 o   4.3700   0.9052   4.0500   1.1840   4.6900   1.3700 -0.6402000 1.810000 
1 1 1    8   16   62 o   3.7540   0.8458   4.6860   1.1270   2.8230   1.2610 1.863000 1.692000 
1 1 1    8   16   63 o   2.6100   0.7439   2.7520   1.1170   2.4680   0.9824 0.2837000 1.488000 
1 1 1    8   16   64 o   4.8440   0.6178   4.5940   1.0600   5.0950   0.6342 -0.5012000 1.236000 
1 1 1    8   16   65 o   7.0470   0.5122   7.0430   0.7707   7.0520   0.6748 -0.9684000E-02 1.024000 
1 1 1    8   16   66 o   5.1910   0.5893   5.1870   1.0060   5.1960   0.6142 -0.8308000E-02 1.179000 
1 1 1    8   16   67 f   5.0850   0.6150   4.8150   1.0650   5.3540   0.6147 -0.5397000 1.230000 
1 1 1    8   16   68 o   6.6650   0.4762   6.5700   0.8082   6.7600   0.5040 -0.1894000 0.9525000 
1 1 1    8   16   69 o   2.3900   0.6994   2.4540   1.0770   2.3260   0.8926 0.1280000 1.399000 
1 1 1    8   16   70 o   3.3300   0.6330   1.9890   0.9381   4.6700   0.8502 -2.682000 1.266000 
1 1 1    8   16   71 o   7.0320   0.4429   7.7000   0.6343   6.3640   0.6184 1.336000 0.8859000 
1 1 1    8   16   72 o   3.5050   0.6817   4.2590   1.0260   2.7500   0.8975 1.508000 1.363000 
1 1 1    8   16   73 o   2.1990   0.5944   2.5650   0.8821   1.8340   0.7970 0.7314000 1.189000 
1 1 1    8   16   74 o   2.6610   0.5921   3.2430   0.7982   2.0790   0.8749 1.164000 1.184000 
1 1 1    8   16   75 o   3.2380   0.6310   3.1830   0.8451   3.2930   0.9373 -0.1100000 1.262000 
1 1 1    8   16   76 o   5.6630   0.4108   4.6950   0.6323   6.6310   0.5244 -1.935000 0.8215000 
1 1 1    8   16   77 o   3.9340   0.5095   3.5900   0.7698   4.2780   0.6675 -0.6884000 1.019000 
1 1 1    8   16   78 o   2.8110   0.6182   2.8680   0.8643   2.7530   0.8842 0.1153000 1.236000 
1 1 1    8   16   79 o   4.1550   0.4805   3.9360   0.7060   4.3750   0.6520 -0.4392000 0.9610000 
1 1 1    8   16   80 o   3.0140   0.6289   3.0560   0.9060   2.9710   0.8724 0.8506000E-01 1.258000 
1 1 1    8   16   81 o   1.8190   0.6086   2.1680   1.0040   1.4690   0.6883 0.6998000 1.217000 
1 1 1    8   16   82 o   3.6960   0.7128   3.9590   1.1680   3.4330   0.8172 0.5252000 1.426000 
1 1 1    8   16   83 o   1.7310   0.7748  ?   ?    1.7310   0.7748      ?      ? 
1 1 1    8   16   84 o   3.2920   0.6599   2.6710   1.0690   3.9130   0.7741 -1.243000 1.320000 
1 1 1    8   16   85 o   3.6340   0.5511   3.4010   0.8263   3.8680   0.7295 -0.4671000 1.102000 
1 1 1    8   16   86 o   4.6670   0.4430   5.3370   0.4934   3.9980   0.7359 1.339000 0.8860000 
1 1 1    8   16   87 o   2.8370   0.5754   3.3100   0.7569   2.3640   0.8670 0.9462000 1.151000 
1 1 1    8   16   88 o   2.3690   0.6105   1.9380   0.7783   2.8010   0.9407 -0.8633000 1.221000 
1 1 1    8   16   89 o   2.4310   0.6123   2.5450   0.7969   2.3160   0.9297 0.2293000 1.225000 
1 1 1    8   16   90 o   2.6550   0.6474   1.2730   0.6111   4.0370   1.1420 -2.764000 1.295000 
1 1 1    8   16   91 o   3.2990   0.6019   3.6950   0.6705   2.9040   0.9998 0.7904000 1.204000 
1 1 1    8   16   92 o   2.2890   0.6024   2.5900   0.8189   1.9880   0.8837 0.6020000 1.205000 
1 1 1    8   16   93 o   2.8280   0.5787   3.3510   0.7548   2.3050   0.8773 1.046000 1.157000 
1 1 1    8   16   94 o   2.5520   0.6036   2.2550   0.8095   2.8500   0.8955 -0.5950000 1.207000 
1 1 1    8   16   95 o   2.9630   0.5764   2.9780   0.7834   2.9470   0.8458 0.3171000E-01 1.153000 
1 1 1    8   18    0 o   28.510   0.3766   28.510   0.3766   28.510   0.3766 0.000000 0.000000 
1 1 1    8   18    1 o   3.9710   0.8058   3.9020   1.2290   4.0390   1.0420 -0.1375000 1.612000 
1 1 1    8   18    2 o   9.9270   0.3425   9.6740   0.5079   10.180   0.4598 -0.5057000 0.6851000 
1 1 1    8   18    3 o   5.2070   0.5721   4.8730   0.8362   5.5420   0.7808 -0.6689000 1.144000 
1 1 1    8   18    4 o   19.730   0.2401   19.440   0.3161   20.020   0.3616 -0.5750000 0.4802000 
1 1 1    8   18    5 o   8.3270   0.3801   8.5530   0.4898   8.1020   0.5813 0.4516000 0.7601000 
1 1 1    8   18    6 o   6.2200   0.4741   6.5420   0.6366   5.8980   0.7026 0.6445000 0.9481000 
1 1 1    8   18    7 o   8.6760   0.3851   8.8870   0.5335   8.4660   0.5555 0.4205000 0.7701000 
1 1 1    8   18    8 f   12.020   0.3176   11.220   0.4893   12.820   0.4049 -1.601000 0.6351000 
1 1 1    8   18    9 o   6.7320   0.5070   6.7490   0.7452   6.7160   0.6876 0.3289000E-01 1.014000 
1 1 1    8   18   10 o   13.170   0.3086   12.680   0.4635   13.650   0.4075 -0.9720000 0.6172000 
1 1 1    8   18   11 o   3.9390   0.6599   4.6800   0.8142   3.1980   1.0390 1.482000 1.320000 
1 1 1    8   18   12 o   16.120   0.2596   15.900   0.3509   16.340   0.3827 -0.4376000 0.5192000 
1 1 1    8   18   13 o   6.1120   0.5115   6.8070   0.5909   5.4170   0.8350 1.390000 1.023000 
1 1 1    8   18   14 o   7.9260   0.3926   8.2880   0.4939   7.5630   0.6105 0.7242000 0.7853000 
1 1 1    8   18   15 o   21.740   0.3260   21.820   0.3220   21.650   0.5669 0.1777000 0.6519000 
1 1 1    8   18   16 o   5.3020   0.7347   5.3020   0.7347  ?   ?       ?      ? 
1 1 1    8   18   17 o   10.570   0.4134   10.570   0.4134  ?   ?       ?      ? 
1 1 1    8   18   18 o   2.9370   1.0410   2.9370   1.0410  ?   ?       ?      ? 
1 1 1    8   18   19 o   19.000   0.2856   19.460   0.3270   18.540   0.4682 0.9151000 0.5711000 
1 1 1    8   18   20 o   3.6930   0.7564   3.8440   0.9723   3.5430   1.1590 0.3013000 1.513000 
1 1 1    8   18   21 o   9.2800   0.3805   9.3890   0.4636   9.1710   0.6036 0.2176000 0.7611000 
1 1 1    8   18   22 o   8.2320   0.4188   8.0880   0.5368   8.3750   0.6431 -0.2871000 0.8377000 
1 1 1    8   18   23 o   11.200   0.3674   11.240   0.4296   11.160   0.5960 0.7327000E-01 0.7347000 
1 1 1    8   18   24 o   5.8670   0.6489   6.6680   0.6700   5.0660   1.1110 1.603000 1.298000 
1 1 1    8   18   25 o   12.550   0.3477   12.410   0.4163   12.680   0.5571 -0.2625000 0.6955000 
1 1 1    8   18   26 o   7.6770   0.4910   7.9730   0.5615   7.3800   0.8057 0.5930000 0.9821000 
1 1 1    8   18   27 o   9.3500   0.4140   8.9560   0.5230   9.7450   0.6418 -0.7895000 0.8279000 
1 1 1    8   18   28 o   11.710   0.3536   11.750   0.4296   11.670   0.5616 0.8424000E-01 0.7071000 
1 1 1    8   18   29 o   3.8660   0.7491   3.2930   1.0870   4.4390   1.0310 -1.146000 1.498000 
1 1 1    8   18   30 o   13.470   0.3869   13.550   0.6249   13.390   0.4563 0.1569000 0.7738000 
1 1 1    8   18   31 o   27.440   0.3395   27.500   0.5445   27.380   0.4055 0.1156000 0.6790000 
1 1 1    8   18   32 o   17.270   0.2803   16.870   0.3573   17.670   0.4320 -0.7991000 0.5606000 
1 1 1    8   18   33 o   14.950   0.4579   14.510   0.3885   15.390   0.8293 -0.8743000 0.9158000 
1 1 1    8   18   34 f   9.6270   0.3720   9.4340   0.5065   9.8200   0.5449 -0.3864000 0.7440000 
1 1 1    8   18   35 o   6.7310   0.4963   6.5180   0.7221   6.9440   0.6810 -0.4260000 0.9926000 
1 1 1    8   18   36 o   4.7490   0.7047   5.0220   0.9256   4.4760   1.0630 0.5459000 1.409000 
1 1 1    8   18   37 f   9.2600   0.3869   9.2690   0.5245   9.2510   0.5689 0.1773000E-01 0.7738000 
1 1 1    8   18   38 o   15.100   0.2882   15.020   0.3946   15.180   0.4202 -0.1580000 0.5764000 
1 1 1    8   18   39 o   10.420   0.3481   10.480   0.4844   10.360   0.5001 0.1202000 0.6962000 
1 1 1    8   18   40 o   6.6430   0.5038   6.3610   0.7304   6.9250   0.6940 -0.5638000 1.008000 
1 1 1    8   18   41 f   7.6570   0.4972   7.8240   0.7547   7.4900   0.6475 0.3334000 0.9944000 
1 1 1    8   18   42 o   6.0970   0.6443   5.5580   1.0780   6.6360   0.7064 -1.078000 1.289000 
1 1 1    8   18   43 f   8.5080   0.4747   8.4860   0.7509   8.5310   0.5810 -0.4459000E-01 0.9494000 
1 1 1    8   18   44 o   10.890   0.4013   10.600   0.6336   11.190   0.4926 -0.5846000 0.8026000 
1 1 1    8   18   45 o   2.9640   0.8278   3.0000   1.2030   2.9280   1.1380 0.7155000E-01 1.656000 
1 1 1    8   18   46 o   8.2350   0.4806   8.6230   0.7121   7.8470   0.6456 0.7759000 0.9612000 
1 1 1    8   18   47 o   4.6920   0.9167   5.0180   1.4850   4.3670   1.0760 0.6510000 1.833000 
1 1 1    8   18   48 o   10.590   0.5211   10.300   0.8987   10.880   0.5275 -0.5828000 1.042000 
1 1 1    8   18   49 o   5.2680   0.8941   4.9250   1.5860   5.6110   0.8268 -0.6867000 1.788000 
1 1 1    8   18   50 o   9.3410   0.4326   8.8920   0.6874   9.7910   0.5253 -0.8988000 0.8651000 
1 1 1    8   18   51 o   7.2660   0.5331   7.0990   0.8612   7.4340   0.6285 -0.3349000 1.066000 
1 1 1    8   18   52 o   10.670   0.5787   11.140   0.6065   10.210   0.9859 0.9313000 1.157000 
1 1 1    8   18   53 o   12.870   0.4779   12.720   0.5452   13.020   0.7850 -0.3000000 0.9558000 
1 1 1    8   18   54 o   6.4560   0.8025   5.1350   1.2270   7.7780   1.0350 -2.643000 1.605000 
1 1 1    8   18   55 o   7.3480   0.5018   7.2700   0.8076   7.4260   0.5959 -0.1556000 1.004000 
1 1 1    8   18   56 o   11.960   0.3829   11.110   0.5671   12.810   0.5146 -1.700000 0.7658000 
1 1 1    8   18   57 o   5.0730   0.6584   5.2240   0.9920   4.9220   0.8660 0.3021000 1.317000 
1 1 1    8   18   58 o   2.7100   0.7626   2.9330   1.1380   2.4860   1.0150 0.4473000 1.525000 
1 1 1    8   18   59 o   4.6670   0.6965   4.5050   1.0690   4.8290   0.8932 -0.3237000 1.393000 
1 1 1    8   18   60 o   3.2510   0.7984   3.6700   1.1260   2.8320   1.1320 0.8384000 1.597000 
1 1 1    8   18   61 f   5.4740   0.7040   3.5900   1.1820   7.3580   0.7654 -3.768000 1.408000 
1 1 1    8   18   62 o   3.6580   0.8333   3.4930   1.1570   3.8230   1.2000 -0.3300000 1.667000 
1 1 1    8   18   63 o   3.8090   0.7671   4.4600   0.9898   3.1590   1.1720 1.300000 1.534000 
1 1 1    8   18   64 f   3.5510   0.7443   3.4900   1.0650   3.6120   1.0400 -0.1218000 1.489000 
1 1 1    8   18   65 o   3.3240   0.6986   4.0610   0.9874   2.5870   0.9887 1.474000 1.397000 
1 1 1    8   18   66 o   4.4000   0.7896   4.6930   0.9375   4.1070   1.2710 0.5854000 1.579000 
1 1 1    8   18   67 o   4.2190   0.7716   4.2010   1.0030   4.2370   1.1730 -0.3563000E-01 1.543000 
1 1 1    8   18   68 f   4.3320   0.7802   3.8130   1.3490   4.8510   0.7834 -1.039000 1.560000 
1 1 1    8   18   69 o   2.3680   0.7361   2.5170   1.1500   2.2190   0.9193 0.2980000 1.472000 
1 1 1    8   18   70 o   2.9070   0.8289   3.4840   1.3550   2.3310   0.9544 1.153000 1.658000 
1 1 1    8   18   71 o   3.8280   0.8257   4.8680   1.3680   2.7880   0.9248 2.080000 1.651000 
1 1 1    8   18   72 o   3.1430   0.6659   2.5800   1.0490   3.7070   0.8200 -1.127000 1.332000 
1 1 1    8   18   73 o   2.0910   0.6362   2.2020   0.9552   1.9790   0.8405 0.2230000 1.272000 
1 1 1    8   18   74 o   2.5780   0.6597   2.3860   0.9758   2.7710   0.8882 -0.3850000 1.319000 
1 1 1    8   18   75 f   5.2360   0.5337   5.7880   0.6667   4.6840   0.8335 1.104000 1.067000 
1 1 1    8   18   76 o   3.0590   0.6651   2.8840   0.9937   3.2340   0.8843 -0.3497000 1.330000 
1 1 1    8   18   77 o   3.7170   0.6668   3.3170   1.1280   4.1180   0.7113 -0.8012000 1.334000 
1 1 1    8   18   78 o   3.2800   0.7064   4.0680   1.1060   2.4920   0.8796 1.576000 1.413000 
1 1 1    8   18   79 o   4.1330   0.6483   3.6340   1.1230   4.6320   0.6476 -0.9980000 1.297000 
1 1 1    8   18   80 o   2.9910   0.6090   2.7870   0.8119   3.1960   0.9079 -0.4096000 1.218000 
1 1 1    8   18   81 o   2.3330   0.6029   1.9560   0.7951   2.7110   0.9064 -0.7544000 1.206000 
1 1 1    8   18   82 o   2.0470   0.5625   2.4340   0.8193   1.6610   0.7710 0.7734000 1.125000 
1 1 1    8   18   83 o   3.1470   0.6165   2.7200   0.8117   3.5750   0.9282 -0.8553000 1.233000 
1 1 1    8   18   84 o   2.5980   0.6735   1.4440   0.6695   3.7520   1.1690 -2.308000 1.347000 
1 1 1    8   18   85 o   2.3110   0.6351   2.0510   0.7897   2.5700   0.9949 -0.5193000 1.270000 
1 1 1    8   18   86 o   2.0570   0.6081   1.9630   0.7825   2.1500   0.9311 -0.1867000 1.216000 
1 1 1    8   18   87 o   1.9160   0.5607   1.5760   0.7057   2.2570   0.8714 -0.6814000 1.121000 
1 1 1    8   18   88 o   2.0650   0.5638   1.6340   0.7060   2.4960   0.8792 -0.8623000 1.128000 
1 1 1    8   18   89 o   2.7640   0.5451   1.9280   0.7716   3.6000   0.7702 -1.673000 1.090000 
1 1 1    8   18   90 o   2.0120   0.6025   1.8090   0.7693   2.2140   0.9274 -0.4044000 1.205000 
1 1 1    8   20    0 o   2.8010   1.2920   2.8010   1.2920   2.8010   1.2920 0.000000 0.000000 
1 1 1    8   20    1 o   10.010   0.5708   9.4640   0.6921   10.550   0.9080 -1.084000 1.142000 
1 1 1    8   20    2 f   8.5630   0.6782   8.5880   0.8030   8.5390   1.0930 0.4909000E-01 1.356000 
1 1 1    8   20    3 o   4.8670   0.8367   6.3190   1.1460   3.4140   1.2200 2.906000 1.673000 
1 1 1    8   20    4 o   10.360   0.3908   10.590   0.5256   10.140   0.5783 0.4536000 0.7815000 
1 1 1    8   20    5 o   8.9670   0.4127   9.1560   0.5596   8.7780   0.6068 0.3778000 0.8255000 
1 1 1    8   20    6 o   10.270   0.3726   10.560   0.4997   9.9820   0.5528 0.5784000 0.7452000 
1 1 1    8   20    7 o   15.280   0.3509   14.510   0.5435   16.060   0.4440 -1.553000 0.7018000 
1 1 1    8   20    8 o   3.3540   0.8026   3.0600   1.1170   3.6480   1.1530 -0.5874000 1.605000 
1 1 1    8   20    9 o   5.7770   0.6385   5.0630   0.9982   6.4910   0.7964 -1.428000 1.277000 
1 1 1    8   20   10 o   3.9200   0.8045   3.5110   1.1430   4.3290   1.1330 -0.8184000 1.609000 
1 1 1    8   20   11 o   8.2790   0.5323   8.4310   0.5832   8.1280   0.8905 0.3026000 1.065000 
1 1 1    8   20   12 o   3.7570   0.8785   3.0620   1.1130   4.4530   1.3600 -1.392000 1.757000 
1 1 1    8   20   13 o   11.250   0.4192   10.590   0.5125   11.910   0.6636 -1.327000 0.8384000 
1 1 1    8   20   14 o   9.7910   0.4243   9.3850   0.5314   10.200   0.6617 -0.8112000 0.8487000 
1 1 1    8   20   15 o   3.1430   0.8318   2.7070   1.0790   3.5790   1.2660 -0.8724000 1.664000 
1 1 1    8   20   16 o   6.1750   0.6987   7.1130   0.7107   5.2380   1.2030 1.875000 1.397000 
1 1 1    8   20   17 o   8.3710   0.4939   7.7730   0.6383   8.9690   0.7540 -1.196000 0.9878000 
1 1 1    8   20   18 o   6.9980   0.5717   6.6850   0.7265   7.3120   0.8829 -0.6270000 1.143000 
1 1 1    8   20   19 o   8.9120   0.4580   8.6350   0.5652   9.1880   0.7208 -0.5526000 0.9160000 
1 1 1    8   20   20 o   9.0750   0.4629   8.3160   0.6159   9.8340   0.6913 -1.518000 0.9258000 
1 1 1    8   20   21 f   2.5140   0.7288   3.0780   1.1150   1.9490   0.9391 1.129000 1.458000 
1 1 1    8   20   22 o   8.2200   0.4861   7.8530   0.6399   8.5870   0.7319 -0.7336000 0.9722000 
1 1 1    8   20   23 o   4.4170   0.8151   4.3160   1.0720   4.5180   1.2280 -0.2015000 1.630000 
1 1 1    8   20   24 f   9.5430   0.4385   9.9290   0.5314   9.1560   0.6977 0.7733000 0.8770000 
1 1 1    8   20   25 f   16.440   0.3241   16.190   0.4014   16.680   0.5090 -0.4882000 0.6482000 
1 1 1    8   20   26 o   14.270   0.3487   13.760   0.4433   14.790   0.5383 -1.022000 0.6973000 
1 1 1    8   20   27 o   6.5890   0.6085   6.1380   0.8539   7.0400   0.8670 -0.9022000 1.217000 
1 1 1    8   20   28 o   2.5620   0.7636   2.1620   0.9923   2.9610   1.1610 -0.7993000 1.527000 
1 1 1    8   20   29 o   14.420   0.3218   14.420   0.4209   14.420   0.4870 0.7238000E-03 0.6436000 
1 1 1    8   20   30 o   4.0520   0.8161   3.6050   1.1370   4.5000   1.1710 -0.8949000 1.632000 
1 1 1    8   20   31 o   12.420   0.3730   12.410   0.4609   12.420   0.5866 -0.9604000E-02 0.7460000 
1 1 1    8   20   32 o   5.3490   0.7259   5.1670   1.0200   5.5320   1.0330 -0.3644000 1.452000 
1 1 1    8   20   33 o   11.530   0.3973   11.300   0.5761   11.760   0.5474 -0.4596000 0.7946000 
1 1 1    8   20   34 o   5.7030   0.8888   5.8140   1.4870   5.5930   0.9738 0.2215000 1.778000 
1 1 1    8   20   35 f   7.1200   0.5952   7.0110   0.8927   7.2290   0.7875 -0.2180000 1.190000 
1 1 1    8   20   36 o   5.1500   0.9510   6.2220   0.8095   4.0780   1.7210 2.143000 1.902000 
1 1 1    8   20   37 f   7.3290   0.9500   8.1770   0.7798   6.4810   1.7330 1.696000 1.900000 
1 1 1    8   20   38 o   3.2220   0.8094   2.6450   1.1100   3.7990   1.1780 -1.154000 1.619000 
1 1 1    8   20   39 o   4.1180   0.8191   4.1850   1.1650   4.0500   1.1510 0.1344000 1.638000 
1 1 1    8   20   40 o   10.550   0.3914   9.4820   0.4873   11.620   0.6125 -2.142000 0.7827000 
1 1 1    8   20   41 f   3.1290   0.7962   2.3080   0.9869   3.9500   1.2500 -1.642000 1.592000 
1 1 1    8   20   42 o   5.5700   0.6696   5.4060   0.7424   5.7330   1.1150 -0.3268000 1.339000 
1 1 1    8   20   43 o   2.9830   1.0230   2.9830   1.0230  ?   ?       ?      ? 
1 1 1    8   20   44 o   7.0290   0.8607   7.0290   0.8607  ?   ?       ?      ? 
1 1 1    8   20   45 o   7.2570   0.7615   7.2570   0.7615  ?   ?       ?      ? 
1 1 1    8   20   46 o   2.5400   0.7627   2.7090   1.1340   2.3710   1.0200 0.3378000 1.525000 
1 1 1    8   20   47 o   2.4870   0.7385   2.3120   1.0310   2.6610   1.0570 -0.3497000 1.477000 
1 1 1    8   20   48 o   3.2980   0.7627   3.8880   1.1120   2.7090   1.0450 1.179000 1.525000 
1 1 1    8   20   49 o   2.5010   0.7306   2.7160   1.0830   2.2850   0.9805 0.4309000 1.461000 
1 1 1    8   20   50 o   2.6910   0.7498   2.8520   1.0970   2.5300   1.0220 0.3214000 1.500000 
1 1 1    8   20   51 f   7.6200   0.5939   8.2480   0.6080   6.9930   1.0200 1.256000 1.188000 
1 1 1    8   20   52 o   2.2540   0.7334   2.5170   1.1430   1.9910   0.9191 0.5262000 1.467000 
1 1 1    8   20   53 o   3.7810   0.8041   3.4050   1.2740   4.1570   0.9816 -0.7522000 1.608000 
1 1 1    8   20   54 f   3.4240   0.8241   3.2530   1.2490   3.5950   1.0750 -0.3416000 1.648000 
1 1 1    8   20   55 o   2.9350   0.8093   3.7950   1.3240   2.0740   0.9311 1.721000 1.619000 
1 1 1    8   20   56 o   3.8270   0.8032   4.2340   1.2280   3.4200   1.0350 0.8140000 1.606000 
1 1 1    8   20   57 o   3.9870   0.6729   3.4120   0.9898   4.5620   0.9118 -1.150000 1.346000 
1 1 1    8   20   58 o   4.3500   0.6902   5.5900   0.6975   3.1100   1.1910 2.480000 1.380000 
1 1 1    8   20   59 o   4.5650   0.6245   3.8260   0.9648   5.3040   0.7933 -1.478000 1.249000 
1 1 1    8   20   60 o   6.8140   0.5496   7.4910   0.5351   6.1370   0.9602 1.354000 1.099000 
1 1 1    8   20   61 o   2.1100   0.6280   2.5350   0.9664   1.6840   0.8022 0.8511000 1.256000 
1 1 1    8   20   62 o   1.9790   0.6177   2.0890   0.8940   1.8700   0.8525 0.2194000 1.235000 
1 1 1    8   20   63 o   2.7790   0.6415   1.7120   0.7993   3.8450   1.0040 -2.133000 1.283000 
1 1 1    8   20   64 o   3.2280   0.6990   3.3080   0.9575   3.1470   1.0190 0.1614000 1.398000 
1 1 1    8   20   65 o   3.3320   0.7087   3.2940   0.9650   3.3700   1.0380 -0.7592000E-01 1.417000 
1 1 1    8   20   66 o   2.6960   0.6702   3.1230   0.9532   2.2690   0.9425 0.8534000 1.340000 
1 1 1    8   20   67 o   2.6070   0.6680   3.1040   0.9604   2.1090   0.9288 0.9946000 1.336000 
1 1 1    8   20   68 o   3.0580   0.7014   3.0840   0.9782   3.0310   1.0050 0.5211000E-01 1.403000 
1 1 1    8   20   69 o   3.6910   0.6374   2.7580   0.9590   4.6240   0.8400 -1.866000 1.275000 
1 1 1    8   20   70 o   1.9100   0.6194   1.7610   0.8382   2.0590   0.9121 -0.2984000 1.239000 
1 1 1    8   20   71 o   2.0650   0.6416   1.9180   0.8904   2.2120   0.9240 -0.2940000 1.283000 
1 1 1    8   20   72 o   3.4650   0.7308   3.4160   1.0700   3.5130   0.9956 -0.9718000E-01 1.462000 
1 1 1    8   20   73 o   2.8170   0.6984   2.6320   0.9507   3.0020   1.0230 -0.3699000 1.397000 
1 1 1    8   20   74 o   2.5610   0.6873   2.3290   0.9352   2.7940   1.0070 -0.4648000 1.375000 
1 1 1    8   20   75 f   2.0560   0.6512   2.0060   0.8708   2.1060   0.9686 -0.1004000 1.302000 
1 1 1    8   20   76 o   2.3540   0.6898   2.3420   0.9163   2.3660   1.0310 -0.2420000E-01 1.380000 
1 1 1    8   20   77 o   3.0390   0.7456   3.3050   0.9590   2.7730   1.1420 0.5315000 1.491000 
1 1 1    8   20   78 o   2.9180   0.7061   3.1110   1.0000   2.7250   0.9971 0.3863000 1.412000 
1 1 1    8   20   79 o   3.0150   0.6364   3.0780   0.9389   2.9510   0.8595 0.1273000 1.273000 
1 1 1    8   20   80 f   2.1710   0.6156   2.4140   0.9251   1.9290   0.8125 0.4850000 1.231000 
1 1 1    8   20   81 o   1.7800   0.5439   2.3810   0.9196   1.1790   0.5812 1.202000 1.088000 
1 1 1    8   20   82 o   2.2470   0.6261   2.3400   0.9237   2.1540   0.8456 0.1861000 1.252000 
1 1 1    8   20   83 o   1.8160   0.5723   2.1310   0.9027   1.5010   0.7038 0.6304000 1.145000 
1 1 1    8   22    0 o   2.5330   1.0700   2.5330   1.0700   2.5330   1.0700 0.000000 0.000000 
1 1 1    8   22    1 f   5.7840   0.6416   5.6270   0.8957   5.9400   0.9188 -0.3130000 1.283000 
1 1 1    8   22    2 o   5.3240   0.6914   5.2110   0.9862   5.4380   0.9692 -0.2270000 1.383000 
1 1 1    8   22    3 o   9.1540   0.4559   9.3740   0.5788   8.9340   0.7047 0.4399000 0.9119000 
1 1 1    8   22    4 o   7.5740   0.5504   8.2630   0.6342   6.8850   0.8998 1.378000 1.101000 
1 1 1    8   22    5 o   4.8370   0.7621   5.4490   0.9326   4.2250   1.2060 1.224000 1.524000 
1 1 1    8   22    6 o   3.5550   0.8407   3.2290   1.1500   3.8820   1.2260 -0.6532000 1.681000 
1 1 1    8   22    7 o   2.9260   0.7817   3.5180   1.1530   2.3340   1.0550 1.185000 1.563000 
1 1 1    8   22    8 o   2.7430   0.7800   2.0870   0.9708   3.3990   1.2210 -1.312000 1.560000 
1 1 1    8   22    9 o   2.6030   0.7762   2.3460   1.0290   2.8610   1.1620 -0.5152000 1.552000 
1 1 1    8   22   10 o   4.0420   0.8168   3.8520   1.1100   4.2320   1.1980 -0.3794000 1.634000 
1 1 1    8   22   11 o   9.4490   0.4092   9.0030   0.5565   9.8940   0.5999 -0.8914000 0.8183000 
1 1 1    8   22   12 o   5.9160   0.6216   6.1160   0.7735   5.7160   0.9732 0.4001000 1.243000 
1 1 1    8   22   13 o   2.6090   0.7956   2.4170   1.0240   2.8020   1.2180 -0.3848000 1.591000 
1 1 1    8   22   14 o   12.210   0.3972   11.820   0.4470   12.600   0.6566 -0.7772000 0.7943000 
1 1 1    8   22   15 o   3.7210   0.8721   3.1390   1.0830   4.3030   1.3670 -1.164000 1.744000 
1 1 1    8   22   16 o   6.4840   0.6350   6.5260   0.6197   6.4430   1.1090 0.8223000E-01 1.270000 
1 1 1    8   22   17 o   4.6950   0.8064   3.8890   1.0120   5.5010   1.2560 -1.613000 1.613000 
1 1 1    8   22   18 o   6.4190   0.6576   6.2110   0.6662   6.6270   1.1340 -0.4160000 1.315000 
1 1 1    8   22   19 o   3.1890   0.8346   2.2230   0.9258   4.1560   1.3890 -1.933000 1.669000 
1 1 1    8   22   20 o   7.3730   0.5452   7.3730   0.5452  ?   ?       ?      ? 
1 1 1    8   22   21 o   8.8650   0.4958   8.5230   0.4888   9.2060   0.8627 -0.6834000 0.9916000 
1 1 1    8   22   22 o   4.5430   0.8090   3.0090   1.1110   6.0770   1.1760 -3.068000 1.618000 
1 1 1    8   22   23 o   5.5360   0.7858   4.2660   1.0340   6.8060   1.1830 -2.541000 1.572000 
1 1 1    8   22   24 o   5.7920   0.7133   5.5030   0.8875   6.0800   1.1170 -0.5769000 1.427000 
1 1 1    8   22   25 o   2.8700   0.8546   2.6530   1.1530   3.0860   1.2610 -0.4328000 1.709000 
1 1 1    8   22   26 o   3.4080   0.8997   3.1000   1.2240   3.7160   1.3190 -0.6166000 1.799000 
1 1 1    8   22   27 o   3.4140   0.8739   4.0580   1.2960   2.7710   1.1730 1.287000 1.748000 
1 1 1    8   22   28 o   3.0760   0.8485   2.5780   1.0520   3.5740   1.3320 -0.9956000 1.697000 
1 1 1    8   22   29 o   2.6760   0.7948   2.3190   0.9927   3.0330   1.2420 -0.7149000 1.590000 
1 1 1    8   22   30 o   4.8610   0.6764   3.5850   1.0990   6.1380   0.7895 -2.552000 1.353000 
1 1 1    8   22   31 o   4.5430   0.7043   4.6920   0.8756   4.3940   1.1030 0.2977000 1.409000 
1 1 1    8   22   32 o   2.8050   0.8112   2.3070   0.9477   3.3040   1.3170 -0.9973000 1.622000 
1 1 1    8   22   33 o   3.2630   0.7873   3.0080   0.9353   3.5180   1.2670 -0.5103000 1.575000 
1 1 1    8   22   34 o   2.0520   0.8471   2.0520   0.8471  ?   ?       ?      ? 
1 1 1    8   22   35 o   1.8350   0.6040   1.5050   0.7137   2.1640   0.9746 -0.6594000 1.208000 
1 1 1    8   22   36 o   4.5930   0.6601   3.3960   1.0150   5.7900   0.8439 -2.394000 1.320000 
1 1 1    8   22   37 o   2.1630   0.6691   2.1490   0.9126   2.1780   0.9788 -0.2882000E-01 1.338000 
1 1 1    8   22   38 o   2.7990   0.7140   3.0700   0.9655   2.5280   1.0520 0.5425000 1.428000 
1 1 1    8   22   39 o   2.7780   0.7114   2.3830   0.9148   3.1720   1.0900 -0.7893000 1.423000 
1 1 1    8   22   40 o   1.9080   0.6344   1.3790   0.6632   2.4370   1.0820 -1.058000 1.269000 
1 1 1    8   22   41 o   3.8120   0.6376   5.0560   0.5650   2.5670   1.1430 2.490000 1.275000 
1 1 1    8   22   42 o   2.5680   0.6884   2.0940   0.8505   3.0410   1.0830 -0.9477000 1.377000 
1 1 1    8   22   43 o   2.6680   0.6476   1.7570   0.7765   3.5780   1.0370 -1.821000 1.295000 
1 1 1    8   22   44 o   3.7650   0.6224   2.5940   0.8693   4.9360   0.8911 -2.343000 1.245000 
1 1 1    8   22   45 o   2.9570   0.6688   2.0920   0.8368   3.8230   1.0440 -1.731000 1.338000 
1 1 1    8   22   46 o   2.1130   0.6221   1.5750   0.7180   2.6510   1.0160 -1.077000 1.244000 
1 1 1    8   22   47 o   5.6360   0.4427   5.0590   0.5272   6.2130   0.7113 -1.154000 0.8853000 
1 1 1    8   22   48 o   1.9940   0.6247   2.0770   0.8890   1.9110   0.8779 0.1667000 1.249000 
1 1 1    8   22   49 o   2.8600   0.7099   2.5140   0.9698   3.2060   1.0370 -0.6916000 1.420000 
1 1 1    8   22   50 o   3.8380   0.6626   3.1390   0.9699   4.5370   0.9032 -1.398000 1.325000 
1 1 1    8   22   51 o   2.6660   0.6994   2.4360   0.9501   2.8950   1.0270 -0.4588000 1.399000 
1 1 1    8   22   52 o   3.2590   0.6972   2.7140   0.9700   3.8030   1.0020 -1.089000 1.394000 
1 1 1    8   22   53 o   2.6850   0.7061   2.2150   0.9254   3.1550   1.0670 -0.9404000 1.412000 
1 1 1    8   22   54 o   4.0450   0.6572   4.6340   0.8378   3.4570   1.0130 1.177000 1.314000 
1 1 1    8   22   55 o   1.6500   0.5543   1.5440   0.7429   1.7550   0.8228 -0.2111000 1.109000 
1 1 1    8   22   56 f   2.3860   0.6553   1.9500   0.8711   2.8210   0.9792 -0.8710000 1.311000 
1 1 1    8   22   57 o   2.4930   0.7066   2.1440   0.9773   2.8410   1.0210 -0.6971000 1.413000 
1 1 1    8   22   58 o   2.1220   0.6343   2.4170   0.9546   1.8260   0.8354 0.5909000 1.269000 
1 1 1    8   22   59 o   2.8220   0.6731   3.4770   0.9719   2.1670   0.9316 1.310000 1.346000 
1 1 1    8   22   60 o   3.1220   0.6164   4.1970   0.8530   2.0480   0.8900 2.150000 1.233000 
1 1 1    8   22   61 o   2.2260   0.6528   2.0720   0.8961   2.3790   0.9495 -0.3072000 1.306000 
1 1 1    8   22   62 o   2.3430   0.7012   2.3590   1.0140   2.3270   0.9688 0.3185000E-01 1.402000 
1 1 1    8   22   63 o   2.7690   0.7051   2.3740   0.9973   3.1640   0.9969 -0.7902000 1.410000 
1 1 1    8   22   64 o   2.3410   0.6685   2.5220   0.9535   2.1600   0.9372 0.3621000 1.337000 
1 1 1    8   22   65 o   2.0100   0.6208   2.1070   0.8873   1.9120   0.8686 0.1952000 1.242000 
1 1 1    8   22   66 o   2.0530   0.6216   1.8690   0.8321   2.2370   0.9238 -0.3682000 1.243000 
1 1 1    8   22   67 o   3.0440   0.7648   3.1360   0.9571   2.9520   1.1930 0.1833000 1.530000 
1 1 1    8   22   68 o   2.4150   0.7268   1.8710   0.8381   2.9580   1.1880 -1.087000 1.454000 
1 1 1    8   22   69 o   3.3560   0.7565   3.3020   0.9455   3.4100   1.1810 -0.1080000 1.513000 
1 1 1    8   22   70 o   2.9170   0.6963   3.0060   0.9667   2.8280   1.0020 0.1781000 1.393000 
1 1 1    8   22   71 o   2.3050   0.6664   2.0310   0.8879   2.5800   0.9941 -0.5489000 1.333000 
1 1 1    8   22   72 o   2.9680   0.6645   3.6170   0.9454   2.3180   0.9340 1.299000 1.329000 
1 1 1    8   22   73 o   2.0260   0.6007   2.4460   0.9339   1.6060   0.7558 0.8401000 1.201000 
1 1 1    8   22   74 o   3.3680   0.6726   3.3220   0.9549   3.4130   0.9474 -0.9130000E-01 1.345000 
1 1 1    8   22   75 o   2.6630   0.6885   2.5710   0.9495   2.7550   0.9973 -0.1833000 1.377000 
1 1 1    8   22   76 o   2.4280   1.0820   2.4280   1.0820  ?   ?       ?      ? 
1 1 1    8   24    0 o   3.4280   0.8296   3.4280   0.8296   3.4280   0.8296 0.000000 0.000000 
1 1 1    8   24    1 f   2.3130   0.6186   1.9780   0.8371   2.6470   0.9110 -0.6688000 1.237000 
1 1 1    8   24    2 o   2.9640   0.6031   3.6260   0.8164   2.3030   0.8879 1.323000 1.206000 
1 1 1    8   24    3 o   2.1770   0.6084   2.3960   0.8898   1.9570   0.8300 0.4395000 1.217000 
1 1 1    8   24    4 o   2.8430   0.6143   3.1730   0.8467   2.5120   0.8903 0.6606000 1.229000 
1 1 1    8   24    5 o   2.4990   0.6297   2.4550   0.8833   2.5420   0.8976 -0.8718000E-01 1.259000 
1 1 1    8   24    6 o   2.3340   0.6464   2.1090   0.8493   2.5600   0.9746 -0.4508000 1.293000 
1 1 1    8   24    7 o   4.4280   0.5517   4.1670   0.7709   4.6900   0.7895 -0.5235000 1.103000 
1 1 1    8   24    8 o   2.6250   0.6016   3.6810   0.9418   1.5680   0.7486 2.113000 1.203000 
1 1 1    8   24    9 o   1.9570   0.6149   1.9540   0.8675   1.9600   0.8716 -0.5373000E-02 1.230000 
1 1 1    8   24   10 o   2.5610   0.6859   2.2980   0.9398   2.8240   0.9993 -0.5267000 1.372000 
1 1 1    8   24   11 o   2.9750   0.7814   2.8090   0.9812   3.1400   1.2160 -0.3307000 1.563000 
1 1 1    8   24   12 f   1.8980   0.6246   1.6210   0.7640   2.1750   0.9882 -0.5546000 1.249000 
1 1 1    8   24   13 o   2.8570   0.6543   3.4440   0.8282   2.2690   1.0130 1.175000 1.309000 
1 1 1    8   24   14 o   5.5570   0.5462   5.5830   0.5394   5.5320   0.9498 0.5107000E-01 1.092000 
1 1 1    8   24   15 o   2.7520   0.7173   2.6110   0.8848   2.8940   1.1290 -0.2826000 1.435000 
1 1 1    8   24   16 o   4.4400   0.6392   3.6190   0.7853   5.2620   1.0090 -1.643000 1.278000 
1 1 1    8   24   17 o   2.0930   0.8625   2.0930   0.8625  ?   ?       ?      ? 
1 1 1    8   24   18 o   2.3230   0.8947   2.3230   0.8947  ?   ?       ?      ? 
1 1 1    8   24   19 o   1.8410   0.8069   1.8410   0.8069  ?   ?       ?      ? 
1 1 1    8   24   20 o   3.0110   0.8955   3.0110   0.8955  ?   ?       ?      ? 
1 1 1    8   24   21 o   3.7650   0.7834   3.7650   0.7834  ?   ?       ?      ? 
1 1 1    8   24   22 o   3.8570   0.7425   3.2010   0.8345   4.5130   1.2280 -1.311000 1.485000 
1 1 1    8   24   23 o   3.7120   0.7024   3.2980   0.8258   4.1270   1.1370 -0.8292000 1.405000 
1 1 1    8   24   24 f   5.4770   0.5313   5.4770   0.5313  ?   ?       ?      ? 
1 1 1    8   24   25 o   2.5620   0.6921   2.6080   0.8741   2.5160   1.0730 0.9219000E-01 1.384000 
1 1 1    8   24   26 o   2.3080   0.7059   1.7950   0.7784   2.8210   1.1780 -1.026000 1.412000 
1 1 1    8   24   27 o   4.2160   0.6501   2.8100   0.8512   5.6220   0.9830 -2.812000 1.300000 
1 1 1    8   24   28 o   2.2930   0.6750   2.2150   0.8471   2.3710   1.0510 -0.1562000 1.350000 
1 1 1    8   24   29 f   3.5230   0.7785   2.8590   0.8516   4.1880   1.3030 -1.329000 1.557000 
1 1 1    8   24   30 o   3.0020   0.7469   1.9560   0.8081   4.0470   1.2560 -2.091000 1.494000 
1 1 1    8   24   31 f   5.6440   0.5829   4.8030   0.6843   6.4840   0.9437 -1.681000 1.166000 
1 1 1    8   24   32 o   4.6150   0.5396   4.4600   0.6045   4.7690   0.8940 -0.3088000 1.079000 
1 1 1    8   24   33 o   2.9220   0.6629   3.0230   0.8376   2.8220   1.0280 0.2009000 1.326000 
1 1 1    8   24   34 o   1.9230   0.6019   1.6950   0.7490   2.1520   0.9423 -0.4578000 1.204000 
1 1 1    8   24   35 o   2.6670   0.6759   1.9420   0.8145   3.3920   1.0790 -1.451000 1.352000 
1 1 1    8   24   36 o   2.1080   0.6221   1.3080   0.6350   2.9080   1.0700 -1.600000 1.244000 
1 1 1    8   24   37 f   2.6810   0.7582   2.2410   0.8572   3.1220   1.2510 -0.8809000 1.516000 
1 1 1    8   24   38 o   3.5620   0.6344   2.3790   0.8728   4.7450   0.9209 -2.366000 1.269000 
1 1 1    8   24   39 o   2.9170   0.7241   2.6040   0.9739   3.2300   1.0720 -0.6259000 1.448000 
1 1 1    8   24   40 o   2.0600   0.6269   1.6970   0.7785   2.4220   0.9828 -0.7255000 1.254000 
1 1 1    8   24   41 o   4.8430   0.6976   4.7890   0.6880   4.8980   1.2140 -0.1089000 1.395000 
1 1 1    8   24   42 o   2.4830   0.6672   2.1270   0.8790   2.8390   1.0040 -0.7121000 1.334000 
1 1 1    8   24   43 o   3.3440   0.6434   3.2850   0.8128   3.4040   0.9976 -0.1194000 1.287000 
1 1 1    8   24   44 o   2.4480   0.7205   1.5830   0.7213   3.3120   1.2480 -1.729000 1.441000 
1 1 1    8   24   45 o   1.9380   0.5908   2.0060   0.8113   1.8690   0.8591 0.1373000 1.182000 
1 1 1    8   24   46 o   2.6930   0.6554   2.5660   0.8451   2.8210   1.0020 -0.2556000 1.311000 
1 1 1    8   24   47 o   2.4760   0.6385   2.4850   0.8430   2.4660   0.9591 0.1914000E-01 1.277000 
1 1 1    8   24   48 f   2.6090   0.6473   2.1100   0.8246   3.1090   0.9979 -0.9983000 1.295000 
1 1 1    8   24   49 f   2.7930   0.7357   2.4960   0.8493   3.0890   1.2020 -0.5933000 1.471000 
1 1 1    8   24   50 o   2.3740   0.6250   1.7100   0.7523   3.0390   0.9982 -1.329000 1.250000 
1 1 1    8   24   51 o   2.5320   0.6398   2.0850   0.8090   2.9790   0.9915 -0.8944000 1.280000 
1 1 1    8   24   52 o   1.9110   0.6180   1.9660   0.9047   1.8570   0.8421 0.1084000 1.236000 
1 1 1    8   24   53 o   2.7620   0.7117   3.3830   1.1000   2.1420   0.9039 1.241000 1.423000 
1 1 1    8   24   54 o   3.0040   0.7425   3.1760   1.0860   2.8310   1.0130 0.3453000 1.485000 
1 1 1    8   24   55 f   2.2960   0.6471   1.8730   0.8321   2.7200   0.9911 -0.8473000 1.294000 
1 1 1    8   24   56 o   2.5990   0.6799   2.6330   0.9362   2.5660   0.9861 0.6652000E-01 1.360000 
1 1 1    8   24   57 o   2.0570   0.6175   2.5110   0.9692   1.6030   0.7655 0.9078000 1.235000 
1 1 1    8   24   58 o   1.9730   0.6466   1.5600   0.7494   2.3860   1.0540 -0.8261000 1.293000 
1 1 1    8   24   59 o   2.5950   0.7418   2.7580   0.9689   2.4330   1.1240 0.3245000 1.484000 
1 1 1    8   24   60 o   3.1590   0.9622   3.1590   0.9622  ?   ?       ?      ? 
1 1 1    8   24   61 o   2.2500   0.6657   2.4010   0.9332   2.1000   0.9497 0.3012000 1.331000 
1 1 1    8   24   62 o   3.5130   0.6521   2.0530   0.8791   4.9730   0.9633 -2.920000 1.304000 
1 1 1    8   24   63 o   2.2660   0.6659   1.4100   0.6866   3.1230   1.1410 -1.713000 1.332000 
1 1 1    8   24   64 f   3.7840   0.6344   2.7720   0.9928   4.7960   0.7900 -2.024000 1.269000 
1 1 1    8   24   65 o   2.2480   0.6490   2.4710   0.9571   2.0250   0.8768 0.4460000 1.298000 
1 1 1    8   24   66 o   2.7460   0.6687   3.2880   0.9699   2.2040   0.9207 1.084000 1.337000 
1 1 1    8   26    0 o   3.1230   0.9540   3.1230   0.9540   3.1230   0.9540 0.000000 0.000000 
1 1 1    8   26    1 o   2.5060   0.6812   2.5950   0.9630   2.4170   0.9638 0.1779000 1.362000 
1 1 1    8   26    2 o   3.5780   0.6157   3.1490   0.9730   4.0060   0.7547 -0.8566000 1.231000 
1 1 1    8   26    3 o   2.7300   0.6146   2.3500   0.9228   3.1100   0.8122 -0.7602000 1.229000 
1 1 1    8   26    4 o   3.7460   0.5668   3.2980   0.9297   4.1950   0.6485 -0.8970000 1.134000 
1 1 1    8   26    5 o   1.7650   0.5578   1.8220   0.8161   1.7080   0.7605 0.1144000 1.116000 
1 1 1    8   26    6 o   4.3610   0.4763   4.4630   0.6575   4.2590   0.6894 0.2037000 0.9527000 
1 1 1    8   26    7 o   2.5330   0.6288   2.4910   0.8798   2.5760   0.8987 -0.8446000E-01 1.258000 
1 1 1    8   26    8 o   1.8170   0.5522   1.9630   0.8168   1.6710   0.7434 0.2919000 1.104000 
1 1 1    8   26    9 o   2.4650   0.6027   2.2180   0.8412   2.7120   0.8634 -0.4943000 1.205000 
1 1 1    8   26   10 f   3.0580   0.6882   2.8070   0.8298   3.3100   1.0980 -0.5037000 1.376000 
1 1 1    8   26   11 o   2.3290   0.6815   1.8980   0.7913   2.7610   1.1100 -0.8625000 1.363000 
1 1 1    8   26   12 o   3.1400   0.6763   2.2820   0.8394   3.9980   1.0610 -1.716000 1.353000 
1 1 1    8   26   13 o   5.3370   0.4874   4.6020   0.5985   6.0710   0.7695 -1.469000 0.9749000 
1 1 1    8   26   14 o   2.3160   0.5880   2.8900   0.8290   1.7430   0.8342 1.148000 1.176000 
1 1 1    8   26   15 o   2.1580   0.6579   2.0120   0.8233   2.3040   1.0260 -0.2912000 1.316000 
1 1 1    8   26   16 o   2.4440   0.6671   2.4780   0.8644   2.4090   1.0160 0.6842000E-01 1.334000 
1 1 1    8   26   17 o   2.4160   0.6511   2.6590   0.8683   2.1740   0.9704 0.4846000 1.302000 
1 1 1    8   26   18 o   1.9270   0.6100   1.7910   0.7827   2.0630   0.9358 -0.2714000 1.220000 
1 1 1    8   26   19 o   3.5390   0.7050   3.6550   0.7609   3.4230   1.1870 0.2319000 1.410000 
1 1 1    8   26   20 o   2.5410   0.6941   2.3530   0.8638   2.7280   1.0870 -0.3752000 1.388000 
1 1 1    8   26   21 o   2.4650   0.6706   1.7720   0.7667   3.1590   1.1000 -1.387000 1.341000 
1 1 1    8   26   22 o   3.8300   0.6985   3.1860   0.8301   4.4740   1.1240 -1.288000 1.397000 
1 1 1    8   26   23 o   2.0430   0.6364   1.4610   0.6874   2.6240   1.0710 -1.163000 1.273000 
1 1 1    8   26   24 f   2.5930   0.6397   2.9760   0.8257   2.2110   0.9774 0.7653000 1.279000 
1 1 1    8   26   25 f   2.1850   0.6620   1.9800   0.8071   2.3900   1.0500 -0.4106000 1.324000 
1 1 1    8   26   26 o   2.3940   0.6533   2.6110   0.8662   2.1760   0.9782 0.4348000 1.307000 
1 1 1    8   26   27 o   3.4200   0.6592   2.3400   0.8618   4.5000   0.9978 -2.159000 1.318000 
1 1 1    8   26   28 o   3.4550   0.6978   3.3680   0.8137   3.5420   1.1340 -0.1739000 1.396000 
1 1 1    8   26   29 o   3.3380   0.6750   2.0910   0.8334   4.5850   1.0620 -2.493000 1.350000 
1 1 1    8   26   30 o   2.4240   0.6934   2.1690   0.8196   2.6790   1.1190 -0.5108000 1.387000 
1 1 1    8   26   31 o   4.4090   0.6087   3.7750   0.7252   5.0420   0.9778 -1.268000 1.217000 
1 1 1    8   26   32 o   1.8980   0.6039   1.5770   0.7142   2.2200   0.9741 -0.6431000 1.208000 
1 1 1    8   26   33 o   3.5490   0.6938   3.3960   0.7805   3.7020   1.1470 -0.3064000 1.388000 
1 1 1    8   26   34 o   2.1170   0.5986   2.2730   0.8351   1.9620   0.8579 0.3113000 1.197000 
1 1 1    8   26   35 o   2.2270   0.6672   1.7590   0.7592   2.6940   1.0970 -0.9352000 1.334000 
1 1 1    8   26   36 o   2.3280   0.6509   2.4620   0.8530   2.1940   0.9833 0.2680000 1.302000 
1 1 1    8   26   37 o   1.8580   0.6007   1.6110   0.7238   2.1050   0.9590 -0.4941000 1.201000 
1 1 1    8   26   38 o   2.3960   0.6855   2.0950   0.8346   2.6970   1.0880 -0.6023000 1.371000 
1 1 1    8   26   39 o   3.0620   0.6764   2.0180   0.8171   4.1070   1.0780 -2.089000 1.353000 
1 1 1    8   26   40 o   2.7500   0.7157   2.5720   0.9006   2.9270   1.1130 -0.3549000 1.431000 
1 1 1    8   26   41 o   2.2980   0.6765   2.1810   0.8701   2.4150   1.0360 -0.2342000 1.353000 
1 1 1    8   26   42 f   2.6620   0.7213   2.4840   1.0130   2.8410   1.0280 -0.3568000 1.443000 
1 1 1    8   26   43 o   2.3940   0.6536   1.9930   0.8562   2.7950   0.9877 -0.8017000 1.307000 
1 1 1    8   26   44 o   1.7880   0.5683   1.3740   0.6573   2.2030   0.9272 -0.8286000 1.137000 
1 1 1    8   26   45 o   1.9760   0.6019   2.2800   0.9121   1.6720   0.7858 0.6080000 1.204000 
1 1 1    8   26   46 o   2.2040   0.6325   2.4910   0.9228   1.9160   0.8654 0.5745000 1.265000 
1 1 1    8   26   47 o   1.9140   0.6236   1.5320   0.7081   2.2950   1.0270 -0.7631000 1.247000 
1 1 1    8   26   48 o   2.9160   0.7229   1.6450   0.7721   4.1870   1.2220 -2.543000 1.446000 
1 1 1    8   26   49 o   2.0480   0.6627   1.7910   0.8116   2.3060   1.0480 -0.5146000 1.325000 
1 1 1    8   26   50 f   1.7170   0.5568   1.7660   0.7921   1.6690   0.7828 0.9714000E-01 1.114000 
1 1 1    8   26   51 o   2.1970   0.6319   2.4130   0.9068   1.9800   0.8803 0.4322000 1.264000 
1 1 1    8   26   52 o   1.8790   0.5936   1.7330   0.8030   2.0250   0.8745 -0.2919000 1.187000 
1 1 1    8   26   53 o   3.0130   0.6475   3.6320   0.8747   2.3930   0.9551 1.239000 1.295000 
1 1 1    8   26   54 o   1.7910   0.5714   1.6500   0.7437   1.9320   0.8676 -0.2817000 1.143000 
1 1 1    8   28    0 o   1.6460   0.7677   1.6460   0.7677   1.6460   0.7677 0.000000 0.000000 
1 1 1    8   28    1 o   2.1360   0.6318   2.1850   0.8960   2.0880   0.8909 0.9750000E-01 1.264000 
1 1 1    8   28    2 f   2.6440   0.6766   2.3620   0.9420   2.9260   0.9714 -0.5633000 1.353000 
1 1 1    8   28    3 o   3.0840   0.6599   2.6350   0.9638   3.5330   0.9015 -0.8976000 1.320000 
1 1 1    8   28    4 o   2.6630   0.5879   3.6170   0.8767   1.7090   0.7834 1.908000 1.176000 
1 1 1    8   28    5 o   2.5030   0.6280   1.7750   0.8053   3.2300   0.9638 -1.455000 1.256000 
1 1 1    8   28    6 o   2.1500   0.6299   2.1380   0.8989   2.1620   0.8826 -0.2379000E-01 1.260000 
1 1 1    8   28    7 o   3.6700   0.6624   2.5790   0.9519   4.7610   0.9214 -2.181000 1.325000 
1 1 1    8   28    8 f   1.9900   0.6292   2.0090   0.8524   1.9700   0.9257 0.3910000E-01 1.258000 
1 1 1    8   28    9 o   3.3320   0.6755   2.3860   0.9099   4.2790   0.9986 -1.893000 1.351000 
1 1 1    8   28   10 o   2.5810   0.6728   1.7520   0.8072   3.4100   1.0770 -1.657000 1.346000 
1 1 1    8   28   11 f   3.0850   0.7341   3.3660   0.9648   2.8040   1.1070 0.5623000 1.468000 
1 1 1    8   28   12 f   2.2630   0.6432   2.6260   0.9383   1.9000   0.8801 0.7260000 1.286000 
1 1 1    8   28   13 o   2.6390   0.6902   2.0160   0.8528   3.2630   1.0860 -1.248000 1.380000 
1 1 1    8   28   14 o   3.0070   0.7529   2.4610   0.9530   3.5520   1.1660 -1.091000 1.506000 
1 1 1    8   28   15 o   3.0240   0.7384   2.8870   0.9804   3.1610   1.1040 -0.2736000 1.477000 
1 1 1    8   28   16 o   2.7470   0.7219   2.5910   0.9646   2.9030   1.0740 -0.3120000 1.444000 
1 1 1    8   28   17 o   2.0910   0.6461   1.8850   0.8253   2.2960   0.9942 -0.4112000 1.292000 
1 1 1    8   28   18 o   2.0230   0.6403   1.8800   0.8471   2.1660   0.9605 -0.2863000 1.281000 
1 1 1    8   28   19 o   3.1580   0.6888   1.8200   0.8271   4.4960   1.1020 -2.676000 1.378000 
1 1 1    8   28   20 o   2.6120   0.6906   2.9040   0.9548   2.3200   0.9982 0.5834000 1.381000 
1 1 1    8   28   21 o   2.9980   0.7404   2.9770   0.9702   3.0190   1.1190 -0.4126000E-01 1.481000 
1 1 1    8   28   22 o   2.2310   0.6450   2.5720   0.9282   1.8900   0.8959 0.6824000 1.290000 
1 1 1    8   28   23 o   2.6230   0.7130   2.5900   0.9472   2.6550   1.0660 -0.6537000E-01 1.426000 
1 1 1    8   28   24 o   1.9590   0.6270   1.8650   0.8054   2.0520   0.9612 -0.1868000 1.254000 
1 1 1    8   28   25 o   2.9340   0.7075   3.2390   0.9229   2.6300   1.0730 0.6086000 1.415000 
1 1 1    8   28   26 o   2.5260   0.6503   3.1840   0.9424   1.8680   0.8964 1.316000 1.301000 
1 1 1    8   28   27 o   2.7040   0.7203   2.3720   0.9066   3.0360   1.1200 -0.6640000 1.441000 
1 1 1    8   28   28 o   2.7470   0.7017   2.9180   0.9339   2.5770   1.0480 0.3408000 1.403000 
1 1 1    8   28   29 o   2.4130   0.6861   2.0950   0.8254   2.7320   1.0960 -0.6372000 1.372000 
1 1 1    8   28   30 o   3.2520   0.6963   2.7510   0.8551   3.7530   1.0990 -1.002000 1.393000 
1 1 1    8   28   31 o   2.7270   0.7103   2.2120   0.8471   3.2420   1.1400 -1.030000 1.421000 
1 1 1    8   28   32 o   2.3370   0.6701   2.1600   0.8376   2.5130   1.0460 -0.3537000 1.340000 
1 1 1    8   28   33 o   2.6530   0.8540   2.6530   0.8540  ?   ?       ?      ? 
1 1 1    8   28   34 o   1.6260   0.7358   1.6260   0.7358  ?   ?       ?      ? 
1 1 1    8   28   35 o   2.2290   0.8503   2.2290   0.8503  ?   ?       ?      ? 
1 1 1    8   28   36 o   1.6960   0.7530   1.6960   0.7530  ?   ?       ?      ? 
1 1 1    8   28   37 o   2.5580   0.6354   2.9190   0.8599   2.1970   0.9355 0.7227000 1.271000 
1 1 1    9    1    0 o   15.990   0.1719   15.990   0.1719   15.990   0.1719 0.000000 0.000000 
1 1 1    9    1    1 o   16.530   0.1119   16.400   0.1746   16.660   0.1401 -0.2654000 0.2239000 
1 1 1    9    1    2 o   14.720   0.1295   14.660   0.2238   14.780   0.1302 -0.1152000 0.2589000 
1 1 1    9    1    3 o   25.730   0.1663   25.630   0.2348   25.820   0.2354 -0.1877000 0.3325000 
1 1 1    9    1    4 o   26.070   0.1683   25.940   0.2378   26.200   0.2384 -0.2515000 0.3367000 
1 1 1    9    1    5 o   11.750   0.0922   11.670   0.1193   11.820   0.1408 -0.1573000 0.1845000 
1 1 1    9    1    6 o   22.840   0.1859   22.780   0.3038   22.890   0.2145 -0.1028000 0.3719000 
1 1 1    9    1    7 o   26.190   0.1980   26.490   0.3449   25.890   0.1949 0.6021000 0.3961000 
1 1 1    9    1    8 o   7.2590   0.0829   7.2460   0.1228   7.2720   0.1114 -0.2613000E-01 0.1658000 
1 1 1    9    1    9 o   35.620   0.2252   35.640   0.3214   35.590   0.3155 0.5544000E-01 0.4504000 
1 1 1    9    1   10 o   24.060   0.1609   24.120   0.2326   23.990   0.2223 0.1350000 0.3217000 
1 1 1    9    1   11 o   16.980   0.1162   17.040   0.1854   16.920   0.1402 0.1189000 0.2324000 
1 1 1    9    1   12 o   22.370   0.1400   22.350   0.2204   22.390   0.1728 -0.4137000E-01 0.2800000 
1 1 1    9    1   13 o   6.8050   0.0981   6.7570   0.1633   6.8530   0.1090 -0.9562000E-01 0.1963000 
1 1 1    9    1   14 o   36.620   0.2116   36.520   0.3292   36.710   0.2661 -0.1887000 0.4233000 
1 1 1    9    1   15 o   11.200   0.0980   11.110   0.1588   11.300   0.1148 -0.1885000 0.1959000 
1 1 1    9    1   16 o   7.6420   0.1436   7.7250   0.2657   7.5600   0.1090 0.1649000 0.2872000 
1 1 1    9    1   17 o   40.650   0.2329   40.420   0.3607   40.870   0.2946 -0.4496000 0.4657000 
1 1 1    9    1   18 o   39.570   0.2276   39.720   0.3551   39.420   0.2849 0.2958000 0.4553000 
1 1 1    9    1   19 o   28.360   0.1870   28.290   0.2650   28.440   0.2639 -0.1534000 0.3740000 
1 1 1    9    1   20 o   12.510   0.1152   12.540   0.1657   12.480   0.1601 0.6275000E-01 0.2304000 
1 1 1    9    1   21 o   3.7430   0.1395   3.6810   0.2196   3.8040   0.1722 -0.1232000 0.2791000 
1 1 1    9    1   22 o   22.940   0.1293   22.690   0.1846   23.190   0.1811 -0.4966000 0.2586000 
1 1 1    9    1   23 o   38.010   0.1970   37.860   0.2793   38.170   0.2780 -0.3069000 0.3940000 
1 1 1    9    1   24 f   14.070   0.0973   14.040   0.1441   14.090   0.1308 -0.5152000E-01 0.1947000 
1 1 1    9    1   25 o   11.190   0.1064   11.150   0.1386   11.230   0.1615 -0.7908000E-01 0.2128000 
1 1 1    9    1   26 o   12.390   0.0928   12.480   0.1400   12.290   0.1219 0.1925000 0.1857000 
1 1 1    9    1   27 o   9.4410   0.1095   9.1860   0.1774   9.6960   0.1285 -0.5098000 0.2191000 
1 1 1    9    1   28 o   11.020   0.1377   11.170   0.2377   10.860   0.1392 0.3089000 0.2754000 
1 1 1    9    1   29 o   5.3060   0.1062   5.0660   0.1748   5.5450   0.1207 -0.4789000 0.2124000 
1 1 1    9    1   30 o   24.190   0.1264   24.230   0.1918   24.150   0.1648 0.7810000E-01 0.2529000 
1 1 1    9    1   31 o   4.9540   0.0946   4.8160   0.1499   5.0920   0.1153 -0.2761000 0.1891000 
1 1 1    9    1   32 o   18.450   0.1243   18.680   0.1927   18.230   0.1569 0.4443000 0.2485000 
1 1 1    9    1   33 o   7.2140   0.1441   7.2600   0.2587   7.1680   0.1273 0.9134000E-01 0.2883000 
1 1 1    9    1   34 f   9.7680   0.0844   9.8670   0.1179   9.6680   0.1208 0.1992000 0.1688000 
1 1 1    9    1   35 o   13.230   0.0845   13.420   0.1219   13.050   0.1169 0.3711000 0.1689000 
1 1 1    9    1   36 o   8.1580   0.0834   8.0790   0.1240   8.2370   0.1117 -0.1582000 0.1669000 
1 1 1    9    1   37 o   13.650   0.0866   13.720   0.1246   13.570   0.1203 0.1562000 0.1732000 
1 1 1    9    1   38 f   8.6830   0.0842   8.6170   0.1249   8.7490   0.1128 -0.1322000 0.1683000 
1 1 1    9    1   39 o   2.7980   0.1763   2.8790   0.2528   2.7180   0.2459 0.1602000 0.3527000 
1 1 1    9    1   40 o   13.240   0.0921   13.320   0.1255   13.160   0.1350 0.1525000 0.1843000 
1 1 1    9    1   41 o   4.6490   0.1249   4.6980   0.1784   4.5990   0.1748 0.9910000E-01 0.2498000 
1 1 1    9    1   42 o   11.310   0.0917   11.220   0.1243   11.390   0.1349 -0.1765000 0.1835000 
1 1 1    9    1   43 o   6.4550   0.0994   6.5020   0.1466   6.4070   0.1345 0.9501000E-01 0.1989000 
1 1 1    9    1   44 o   1.4060   0.3165   1.4840   0.4582   1.3290   0.4367 0.1553000 0.6330000 
1 1 1    9    1   45 o   14.950   0.0935   14.930   0.1324   14.960   0.1322 -0.3563000E-01 0.1871000 
1 1 1    9    1   46 o   13.880   0.1211   13.750   0.2030   14.010   0.1323 -0.2620000 0.2423000 
1 1 1    9    1   47 o   10.690   0.1325   10.800   0.2042   10.580   0.1690 0.2187000 0.2651000 
1 1 1    9    1   48 o   12.850   0.1026   12.760   0.1573   12.940   0.1319 -0.1797000 0.2052000 
1 1 1    9    1   49 o   8.0180   0.0997   8.1450   0.1384   7.8920   0.1437 0.2522000 0.1995000 
1 1 1    9    1   50 o   6.6340   0.1128   6.5560   0.1591   6.7120   0.1599 -0.1559000 0.2256000 
1 1 1    9    1   51 o   27.340   0.1468   27.250   0.1881   27.440   0.2255 -0.1907000 0.2937000 
1 1 1    9    1   52 o   5.4460   0.1593   5.3910   0.1838   5.5020   0.2602 -0.1115000 0.3186000 
1 1 1    9    1   53 o   13.740   0.1113   13.590   0.1377   13.890   0.1750 -0.2972000 0.2227000 
1 1 1    9    1   54 o   12.350   0.0978   12.240   0.1384   12.450   0.1383 -0.2140000 0.1956000 
1 1 1    9    1   55 o   3.7360   0.2032   3.7690   0.2823   3.7040   0.2925 0.6501000E-01 0.4065000 
1 1 1    9    1   56 o   6.1720   0.1411   6.0300   0.2007   6.3140   0.1983 -0.2836000 0.2821000 
1 1 1    9    1   57 o   1.9230   0.3304   2.4450   0.4021   1.4010   0.5244 1.044000 0.6608000 
1 1 1    9    1   58 o   4.6960   0.1599   4.6980   0.2227   4.6930   0.2294 0.5364000E-02 0.3197000 
1 1 1    9    1   59 o   5.4930   0.1607   5.5960   0.2210   5.3900   0.2335 0.2068000 0.3215000 
1 1 1    9    1   60 o   13.440   0.1166   13.540   0.1621   13.340   0.1676 0.2060000 0.2332000 
1 1 1    9    1   61 o   18.160   0.1115   18.120   0.1567   18.200   0.1587 -0.8109000E-01 0.2230000 
1 1 1    9    1   62 o   16.370   0.1075   16.320   0.1504   16.410   0.1537 -0.8849000E-01 0.2151000 
1 1 1    9    1   63 o   18.870   0.1125   18.710   0.1580   19.030   0.1601 -0.3264000 0.2249000 
1 1 1    9    1   64 o   11.410   0.1101   11.340   0.1555   11.490   0.1559 -0.1483000 0.2202000 
1 1 1    9    1   65 o   15.180   0.1094   15.170   0.1546   15.190   0.1548 -0.2028000E-01 0.2188000 
1 1 1    9    1   66 o   17.230   0.1118   17.160   0.1581   17.300   0.1581 -0.1405000 0.2236000 
1 1 1    9    1   67 o   6.8770   0.1478   7.1090   0.2038   6.6460   0.2139 0.4634000 0.2955000 
1 1 1    9    1   68 o   13.350   0.1106   13.250   0.1577   13.450   0.1552 -0.2048000 0.2212000 
1 1 1    9    1   69 o   8.7950   0.1285   8.6950   0.1828   8.8940   0.1808 -0.1992000 0.2571000 
1 1 1    9    1   70 o   8.8630   0.1399   8.8220   0.1903   8.9040   0.2051 -0.8186000E-01 0.2798000 
1 1 1    9    1   71 o   4.0190   0.2706   4.4350   0.3284   3.6040   0.4301 0.8316000 0.5412000 
1 1 1    9    1   72 o   18.410   0.1286   18.490   0.1717   18.330   0.1914 0.1524000 0.2571000 
1 1 1    9    1   73 o   9.2320   0.1423   9.5070   0.2005   8.9570   0.2021 0.5500000 0.2847000 
1 1 1    9    1   74 o   6.3580   0.1942   6.5770   0.2856   6.1390   0.2632 0.4373000 0.3883000 
1 1 1    9    1   75 o   16.640   0.1575   16.480   0.2644   16.810   0.1712 -0.3358000 0.3150000 
1 1 1    9    1   76 o   3.9340   0.3537   3.7200   0.5971   4.1480   0.3793 -0.4285000 0.7074000 
1 1 1    9    1   77 o   16.820   0.1391   16.590   0.2137   17.060   0.1782 -0.4674000 0.2782000 
1 1 1    9    1   78 o   2.1470   0.4716   2.6870   0.6737   1.6060   0.6600 1.081000 0.9431000 
1 1 1    9    1   79 o   10.880   0.1672   10.850   0.2054   10.910   0.2640 -0.5965000E-01 0.3345000 
1 1 1    9    1   80 o   12.840   0.1637   13.000   0.2159   12.670   0.2462 0.3304000 0.3274000 
1 1 1    9    1   81 o   15.140   0.1484   15.110   0.2130   15.170   0.2068 -0.6018000E-01 0.2969000 
1 1 1    9    1   82 o   8.7630   0.1834   8.8140   0.2495   8.7120   0.2689 0.1017000 0.3669000 
1 1 1    9    1   83 o   3.8780   0.3575   3.4590   0.5604   4.2970   0.4439 -0.8386000 0.7150000 
1 1 1    9    1   84 o   3.5520   0.3960   3.2500   0.6068   3.8540   0.5089 -0.6046000 0.7920000 
1 1 1    9    1   85 o   12.340   0.1686   12.220   0.2396   12.470   0.2372 -0.2422000 0.3372000 
1 1 1    9    1   86 o   7.7330   0.2485   7.7550   0.3848   7.7120   0.3146 0.4350000E-01 0.4971000 
1 1 1    9    1   87 o   9.4420   0.1871   9.2680   0.2876   9.6170   0.2393 -0.3483000 0.3741000 
1 1 1    9    1   88 o   3.5660   0.4065   3.9480   0.5074   3.1830   0.6351 0.7658000 0.8129000 
1 1 1    9    1   89 o   3.4730   0.4951   3.6380   0.5592   3.3090   0.8171 0.3293000 0.9901000 
1 1 1    9    1   90 o   5.4120   0.3003   5.6700   0.3702   5.1540   0.4730 0.5161000 0.6007000 
1 1 1    9    1   91 o   4.6030   0.3281   5.2270   0.4058   3.9790   0.5158 1.249000 0.6563000 
1 1 1    9    1   92 o   6.9390   0.2477   6.9960   0.3754   6.8810   0.3233 0.1146000 0.4954000 
1 1 1    9    1   93 o   8.2050   0.2028   7.9490   0.2898   8.4620   0.2837 -0.5131000 0.4055000 
1 1 1    9    1   94 o   9.5740   0.1784   9.6490   0.2488   9.4990   0.2556 0.1504000 0.3567000 
1 1 1    9    1   95 o   6.6190   0.2294   6.8500   0.3160   6.3880   0.3328 0.4626000 0.4589000 
1 1 1    9    1   96 o   1.9990   0.5282   1.9030   0.7367   2.0960   0.7571 -0.1929000 1.056000 
1 1 1    9    1   97 o   2.0850   0.5413   1.7280   0.7154   2.4420   0.8126 -0.7139000 1.083000 
1 1 1    9    1   98 f   6.1970   0.2711   6.3430   0.3463   6.0520   0.4172 0.2912000 0.5422000 
1 1 1    9    1   99 o   4.2160   0.3673   4.2060   0.5058   4.2260   0.5327 -0.2064000E-01 0.7346000 
1 1 1    9    1  100 o   2.4970   0.5457   2.2360   0.8065   2.7590   0.7353 -0.5232000 1.091000 
1 1 1    9    1  101 o   1.5050   0.4742   1.3730   0.6447   1.6380   0.6956 -0.2651000 0.9485000 
1 1 1    9    1  102 o   2.3150   0.5428   1.9760   0.7858   2.6540   0.7491 -0.6781000 1.086000 
1 1 1    9    1  103 o   3.1980   0.4999   3.9080   0.6442   2.4880   0.7646 1.420000 0.9998000 
1 1 1    9    1  104 o   8.8060   0.2108   8.6520   0.3253   8.9610   0.2683 -0.3089000 0.4217000 
1 1 1    9    1  105 o   9.4510   0.2545   9.3290   0.3357   9.5730   0.3826 -0.2443000 0.5090000 
1 1 1    9    1  106 o   5.7250   0.3520   5.7660   0.4214   5.6840   0.5639 0.8284000E-01 0.7040000 
1 1 1    9    1  107 o   4.1210   0.4073   4.7030   0.4584   3.5380   0.6733 1.165000 0.8145000 
1 1 1    9    1  108 o   2.2520   0.5372   1.8850   0.7412   2.6190   0.7778 -0.7340000 1.074000 
1 1 1    9    1  109 f   2.0200   0.4741   1.2600   0.5920   2.7810   0.7407 -1.522000 0.9482000 
1 1 1    9    1  110 o   5.0200   0.3381   5.1660   0.4593   4.8750   0.4963 0.2904000 0.6762000 
1 1 1    9    1  111 o   1.8130   0.5144   1.7860   0.7318   1.8400   0.7231 -0.5395000E-01 1.029000 
1 1 1    9    1  112 o   1.5220   0.4833   1.7940   0.7601   1.2500   0.5973 0.5443000 0.9667000 
1 1 1    9    3    0 o   5.4010   0.1891   5.4010   0.1891   5.4010   0.1891 0.000000 0.000000 
1 1 1    9    3    1 o   18.290   0.1510   18.190   0.2452   18.380   0.1763 -0.1824000 0.3020000 
1 1 1    9    3    2 o   16.170   0.1375   16.140   0.2230   16.210   0.1610 -0.6566000E-01 0.2750000 
1 1 1    9    3    3 o   21.550   0.1416   21.470   0.1996   21.630   0.2008 -0.1562000 0.2832000 
1 1 1    9    3    4 o   12.820   0.0989   12.950   0.1403   12.700   0.1394 0.2463000 0.1978000 
1 1 1    9    3    5 o   9.7590   0.1052   9.6920   0.1249   9.8260   0.1694 -0.1342000 0.2105000 
1 1 1    9    3    6 o   12.210   0.1147   12.030   0.1352   12.380   0.1853 -0.3456000 0.2294000 
1 1 1    9    3    7 o   16.010   0.1061   15.970   0.1594   16.050   0.1401 -0.8064000E-01 0.2122000 
1 1 1    9    3    8 o   23.330   0.1401   23.280   0.2137   23.370   0.1813 -0.9489000E-01 0.2803000 
1 1 1    9    3    9 o   19.930   0.1238   20.010   0.1887   19.850   0.1603 0.1620000 0.2476000 
1 1 1    9    3   10 o   18.520   0.1428   18.730   0.2422   18.310   0.1514 0.4181000 0.2856000 
1 1 1    9    3   11 o   10.570   0.0860   10.640   0.1285   10.490   0.1144 0.1523000 0.1720000 
1 1 1    9    3   12 f   26.610   0.1722   26.730   0.2408   26.480   0.2463 0.2449000 0.3444000 
1 1 1    9    3   13 o   12.700   0.1143   12.490   0.1732   12.910   0.1491 -0.4178000 0.2285000 
1 1 1    9    3   14 o   35.250   0.2026   35.450   0.3129   35.050   0.2573 0.3927000 0.4051000 
1 1 1    9    3   15 o   7.6960   0.0895   7.5560   0.1275   7.8370   0.1257 -0.2808000 0.1791000 
1 1 1    9    3   16 o   27.360   0.1468   27.270   0.2076   27.450   0.2077 -0.1816000 0.2936000 
1 1 1    9    3   17 o   14.100   0.1097   14.010   0.1545   14.180   0.1557 -0.1722000 0.2193000 
1 1 1    9    3   18 o   29.490   0.1571   29.380   0.2220   29.600   0.2224 -0.2185000 0.3142000 
1 1 1    9    3   19 o   13.520   0.1178   13.440   0.1581   13.590   0.1747 -0.1470000 0.2356000 
1 1 1    9    3   20 o   30.350   0.1851   30.210   0.2370   30.500   0.2844 -0.2914000 0.3702000 
1 1 1    9    3   21 o   19.540   0.1363   19.700   0.1800   19.390   0.2046 0.3084000 0.2725000 
1 1 1    9    3   22 o   13.960   0.1285   14.150   0.1864   13.770   0.1769 0.3843000 0.2570000 
1 1 1    9    3   23 o   17.640   0.1410   17.590   0.2032   17.700   0.1957 -0.1020000 0.2821000 
1 1 1    9    3   24 o   8.8250   0.1188   8.5030   0.1599   9.1470   0.1758 -0.6438000 0.2376000 
1 1 1    9    3   25 o   12.760   0.1402   12.750   0.1566   12.770   0.2327 -0.2204000E-01 0.2805000 
1 1 1    9    3   26 o   9.9360   0.1377   9.9120   0.1585   9.9600   0.2253 -0.4790000E-01 0.2755000 
1 1 1    9    3   27 o   8.0410   0.1441   8.2160   0.2277   7.8670   0.1766 0.3490000 0.2882000 
1 1 1    9    3   28 o   13.190   0.1363   13.330   0.2079   13.050   0.1764 0.2797000 0.2727000 
1 1 1    9    3   29 o   6.6560   0.1313   6.6340   0.1953   6.6790   0.1756 -0.4474000E-01 0.2626000 
1 1 1    9    3   30 o   10.400   0.1215   10.620   0.1865   10.180   0.1557 0.4405000 0.2430000 
1 1 1    9    3   31 f   8.9160   0.1267   9.0120   0.1950   8.8200   0.1619 0.1927000 0.2534000 
1 1 1    9    3   32 o   4.6130   0.1962   4.3270   0.2537   4.8990   0.2995 -0.5721000 0.3925000 
1 1 1    9    3   33 o   14.700   0.1102   14.800   0.1630   14.600   0.1484 0.2032000 0.2204000 
1 1 1    9    3   34 o   10.970   0.0828   10.920   0.1167   11.020   0.1175 -0.9890000E-01 0.1656000 
1 1 1    9    3   35 f   17.420   0.1046   17.360   0.1554   17.480   0.1401 -0.1109000 0.2093000 
1 1 1    9    3   36 o   11.930   0.0897   11.820   0.1309   12.040   0.1226 -0.2168000 0.1794000 
1 1 1    9    3   37 o   11.690   0.1038   11.680   0.1315   11.700   0.1607 -0.1723000E-01 0.2076000 
1 1 1    9    3   38 o   3.1200   0.1494   2.9000   0.2225   3.3390   0.1995 -0.4392000 0.2989000 
1 1 1    9    3   39 o   5.5880   0.0996   5.4540   0.1421   5.7210   0.1396 -0.2669000 0.1992000 
1 1 1    9    3   40 o   2.7250   0.1723   2.7370   0.2423   2.7140   0.2450 0.2274000E-01 0.3445000 
1 1 1    9    3   41 o   11.780   0.0879   11.870   0.1242   11.690   0.1243 0.1837000 0.1757000 
1 1 1    9    3   42 o   8.1570   0.0922   8.0320   0.1272   8.2820   0.1336 -0.2496000 0.1845000 
1 1 1    9    3   43 o   3.6140   0.1448   3.6570   0.2030   3.5710   0.2067 0.8574000E-01 0.2897000 
1 1 1    9    3   44 o   7.5480   0.0948   7.5250   0.1333   7.5710   0.1348 -0.4612000E-01 0.1896000 
1 1 1    9    3   45 o   7.5710   0.0976   7.4880   0.1367   7.6530   0.1392 -0.1645000 0.1952000 
1 1 1    9    3   46 o   14.490   0.0959   14.490   0.1350   14.500   0.1363 -0.5316000E-02 0.1918000 
1 1 1    9    3   47 o   3.3150   0.1787   2.9870   0.2748   3.6440   0.2286 -0.6567000 0.3575000 
1 1 1    9    3   48 o   10.630   0.1004   10.510   0.1329   10.750   0.1507 -0.2434000 0.2009000 
1 1 1    9    3   49 o   16.780   0.1201   16.620   0.1783   16.940   0.1609 -0.3209000 0.2402000 
1 1 1    9    3   50 o   9.1490   0.1207   8.9700   0.1904   9.3270   0.1485 -0.3574000 0.2415000 
1 1 1    9    3   51 o   11.550   0.0978   11.320   0.1397   11.780   0.1370 -0.4578000 0.1957000 
1 1 1    9    3   52 o   26.300   0.1321   26.310   0.1859   26.290   0.1878 0.1656000E-01 0.2642000 
1 1 1    9    3   53 f   13.230   0.1063   13.140   0.1405   13.320   0.1596 -0.1810000 0.2127000 
1 1 1    9    3   54 o   2.6260   0.3826   3.0700   0.3325   2.1820   0.6892 0.8880000 0.7652000 
1 1 1    9    3   55 o   9.7260   0.1504   9.6070   0.1621   9.8460   0.2533 -0.2385000 0.3007000 
1 1 1    9    3   56 o   25.760   0.1316   25.750   0.1856   25.760   0.1865 -0.5268000E-02 0.2631000 
1 1 1    9    3   57 f   12.310   0.1028   12.270   0.1444   12.350   0.1463 -0.7474000E-01 0.2056000 
1 1 1    9    3   58 o   27.820   0.1591   27.720   0.2212   27.920   0.2287 -0.2022000 0.3182000 
1 1 1    9    3   59 o   8.6810   0.1263   8.7360   0.1729   8.6250   0.1841 0.1115000 0.2526000 
1 1 1    9    3   60 o   8.4740   0.1207   8.4660   0.1765   8.4810   0.1646 -0.1504000E-01 0.2414000 
1 1 1    9    3   61 o   2.5240   0.3030   2.6690   0.4150   2.3800   0.4417 0.2885000 0.6061000 
1 1 1    9    3   62 o   3.9280   0.2044   3.7200   0.3122   4.1370   0.2640 -0.4166000 0.4089000 
1 1 1    9    3   63 o   14.780   0.1077   14.790   0.1526   14.760   0.1519 0.3719000E-01 0.2153000 
1 1 1    9    3   64 o   18.130   0.1143   18.160   0.1613   18.100   0.1619 0.6600000E-01 0.2285000 
1 1 1    9    3   65 o   5.1290   0.1835   5.0540   0.2577   5.2040   0.2614 -0.1497000 0.3670000 
1 1 1    9    3   66 o   23.570   0.1361   23.550   0.1806   23.600   0.2037 -0.4673000E-01 0.2722000 
1 1 1    9    3   67 o   11.890   0.1198   11.840   0.1660   11.930   0.1729 -0.9069000E-01 0.2397000 
1 1 1    9    3   68 o   15.810   0.1151   15.840   0.1616   15.780   0.1641 0.5325000E-01 0.2303000 
1 1 1    9    3   69 o   10.040   0.1246  10.0000   0.1737   10.070   0.1788 -0.6339000E-01 0.2493000 
1 1 1    9    3   70 o   3.8630   0.2907   4.2600   0.4096   3.4650   0.4126 0.7947000 0.5814000 
1 1 1    9    3   71 o   10.510   0.1445   10.480   0.2228   10.540   0.1840 -0.6131000E-01 0.2889000 
1 1 1    9    3   72 o   7.2550   0.1814   7.2470   0.2770   7.2640   0.2344 -0.1756000E-01 0.3629000 
1 1 1    9    3   73 o   8.6090   0.1505   8.5850   0.2149   8.6330   0.2108 -0.4783000E-01 0.3010000 
1 1 1    9    3   74 o   7.7480   0.1666   7.6540   0.2366   7.8430   0.2347 -0.1887000 0.3332000 
1 1 1    9    3   75 o   3.8190   0.3064   3.6470   0.4498   3.9920   0.4161 -0.3444000 0.6127000 
1 1 1    9    3   76 o   23.100   0.1481   23.100   0.2237   23.100   0.1943 0.5198000E-02 0.2963000 
1 1 1    9    3   77 o   2.7640   0.4780   2.5770   0.7432   2.9510   0.6012 -0.3746000 0.9559000 
1 1 1    9    3   78 f   6.6070   0.1961   6.6600   0.2768   6.5540   0.2779 0.1059000 0.3922000 
1 1 1    9    3   79 o   4.2080   0.3256   4.0480   0.4949   4.3670   0.4233 -0.3194000 0.6513000 
1 1 1    9    3   80 o   6.4180   0.2326   6.1940   0.3198   6.6430   0.3378 -0.4486000 0.4652000 
1 1 1    9    3   81 o   5.4500   0.3217   5.2630   0.3521   5.6370   0.5385 -0.3743000 0.6435000 
1 1 1    9    3   82 o   8.5810   0.2131   8.5860   0.2493   8.5770   0.3456 0.8822000E-02 0.4262000 
1 1 1    9    3   83 o   3.5590   0.4190   3.9000   0.5844   3.2170   0.6004 0.6825000 0.8379000 
1 1 1    9    3   84 o   5.1790   0.3318   4.8060   0.5106   5.5520   0.4239 -0.7453000 0.6636000 
1 1 1    9    3   85 o   6.1750   0.2720   5.8210   0.3942   6.5300   0.3748 -0.7090000 0.5439000 
1 1 1    9    3   86 o   4.9260   0.3383   4.8510   0.4435   5.0010   0.5109 -0.1494000 0.6766000 
1 1 1    9    3   87 o   3.5100   0.4233   4.0820   0.4659   2.9390   0.7068 1.144000 0.8465000 
1 1 1    9    3   88 o   7.7330   0.2002   7.9150   0.2651   7.5510   0.3001 0.3645000 0.4004000 
1 1 1    9    3   89 f   8.3620   0.1904   8.3530   0.2634   8.3710   0.2751 -0.1778000E-01 0.3809000 
1 1 1    9    3   90 o   2.3300   0.5203   1.9500   0.7288   2.7090   0.7428 -0.7593000 1.041000 
1 1 1    9    3   91 f   4.3320   0.3424   4.2210   0.4708   4.4440   0.4973 -0.2223000 0.6849000 
1 1 1    9    3   92 o   2.0240   0.5262   1.9870   0.7270   2.0600   0.7608 -0.7363000E-01 1.052000 
1 1 1    9    3   93 o   5.3680   0.2950   5.1780   0.4048   5.5590   0.4293 -0.3812000 0.5900000 
1 1 1    9    3   94 o   2.6490   0.5338   2.3440   0.7569   2.9550   0.7528 -0.6115000 1.068000 
1 1 1    9    3   95 o   5.5070   0.3135   5.6470   0.4296   5.3660   0.4566 0.2812000 0.6269000 
1 1 1    9    3   96 o   1.9430   0.4924   2.4980   0.7486   1.3880   0.6398 1.110000 0.9848000 
1 1 1    9    3   97 o   2.4780   0.4942   1.8730   0.7355   3.0820   0.6602 -1.209000 0.9884000 
1 1 1    9    3   98 o   4.3740   0.3704   4.8630   0.4926   3.8860   0.5533 0.9774000 0.7408000 
1 1 1    9    3   99 o   2.5250   0.5337   3.1300   0.7383   1.9200   0.7709 1.210000 1.067000 
1 1 1    9    3  100 o   2.5600   0.4861   1.7460   0.7505   3.3740   0.6178 -1.628000 0.9721000 
1 1 1    9    3  101 o   1.8720   0.5042   1.4710   0.6730   2.2730   0.7508 -0.8025000 1.008000 
1 1 1    9    3  102 o   4.8960   0.3746   5.1140   0.6172   4.6780   0.4248 0.4362000 0.7492000 
1 1 1    9    3  103 o   3.0200   0.5290   3.1330   0.7991   2.9070   0.6933 0.2264000 1.058000 
1 1 1    9    3  104 o   6.8180   0.2441   6.9180   0.3627   6.7190   0.3266 0.1996000 0.4881000 
1 1 1    9    3  105 o   3.5430   0.4463   4.3880   0.5294   2.6980   0.7186 1.689000 0.8926000 
1 1 1    9    3  106 o   2.6810   0.5408   2.8970   0.7183   2.4640   0.8086 0.4328000 1.082000 
1 1 1    9    3  107 f   2.7920   0.5464   2.7820   0.7125   2.8020   0.8285 -0.2034000E-01 1.093000 
1 1 1    9    3  108 o   2.3800   0.6062   2.1000   0.7619   2.6600   0.9431 -0.5595000 1.212000 
1 1 1    9    3  109 o   2.1520   0.5588   2.2600   0.8156   2.0430   0.7640 0.2174000 1.118000 
1 1 1    9    3  110 o   3.2990   0.4745   3.1970   0.7453   3.4020   0.5875 -0.2046000 0.9491000 
1 1 1    9    3  111 o   1.8080   0.5278   1.6620   0.7251   1.9540   0.7670 -0.2917000 1.056000 
1 1 1    9    5    0 o   25.200   0.2345   25.200   0.2345   25.200   0.2345 0.000000 0.000000 
1 1 1    9    5    1 o   2.9500   0.1788   3.0650   0.2312   2.8360   0.2729 0.2284000 0.3577000 
1 1 1    9    5    2 o   13.470   0.1534   13.470   0.1534  ?   ?       ?      ? 
1 1 1    9    5    3 o   8.9710   0.1377   8.9710   0.1377  ?   ?       ?      ? 
1 1 1    9    5    4 o   12.510   0.1069   12.390   0.1482   12.620   0.1540 -0.2328000 0.2138000 
1 1 1    9    5    5 o   24.140   0.1608   24.220   0.2277   24.060   0.2270 0.1536000 0.3215000 
1 1 1    9    5    6 o   11.790   0.1043   11.680   0.1447   11.900   0.1503 -0.2184000 0.2086000 
1 1 1    9    5    7 o   11.940   0.1353   12.000   0.2244   11.880   0.1515 0.1228000 0.2707000 
1 1 1    9    5    8 o   13.300   0.1092   13.150   0.1503   13.440   0.1584 -0.2867000 0.2184000 
1 1 1    9    5    9 f   23.530   0.1574   23.510   0.2208   23.550   0.2243 -0.4271000E-01 0.3148000 
1 1 1    9    5   10 o   5.9150   0.1120   5.7020   0.1479   6.1280   0.1681 -0.4263000 0.2239000 
1 1 1    9    5   11 o   22.560   0.1523   22.470   0.2126   22.640   0.2183 -0.1697000 0.3047000 
1 1 1    9    5   12 o   12.330   0.1070   12.500   0.1482   12.160   0.1544 0.3425000 0.2140000 
1 1 1    9    5   13 o   13.350   0.1271   13.320   0.1969   13.390   0.1606 -0.6563000E-01 0.2541000 
1 1 1    9    5   14 o   14.150   0.1555   14.040   0.2040   14.250   0.2347 -0.2081000 0.3110000 
1 1 1    9    5   15 o   23.870   0.1973   24.110   0.2284   23.630   0.3217 0.4757000 0.3945000 
1 1 1    9    5   16 o   7.1980   0.1356   7.3130   0.1370   7.0830   0.2341 0.2292000 0.2713000 
1 1 1    9    5   17 o   5.6120   0.1318   5.6260   0.1534   5.5980   0.2143 0.2729000E-01 0.2635000 
1 1 1    9    5   18 o   20.020   0.1224   19.890   0.1727   20.140   0.1735 -0.2490000 0.2448000 
1 1 1    9    5   19 o   17.080   0.1284   17.320   0.1586   16.850   0.2019 0.4691000 0.2568000 
1 1 1    9    5   20 o   13.660   0.1098   13.750   0.1443   13.570   0.1655 0.1813000 0.2196000 
1 1 1    9    5   21 o   4.9800   0.1639   4.7250   0.1674   5.2360   0.2820 -0.5120000 0.3279000 
1 1 1    9    5   22 o   16.640   0.1540   16.500   0.1576   16.780   0.2646 -0.2769000 0.3080000 
1 1 1    9    5   23 o   10.420   0.1266   10.640   0.1685   10.200   0.1890 0.4453000 0.2533000 
1 1 1    9    5   24 o   6.9740   0.1302   7.1180   0.1485   6.8300   0.2139 0.2877000 0.2604000 
1 1 1    9    5   25 o   7.6090   0.1361   7.7630   0.1796   7.4550   0.2045 0.3078000 0.2722000 
1 1 1    9    5   26 o   1.6590   0.3683   1.5780   0.5353   1.7400   0.5058 -0.1616000 0.7365000 
1 1 1    9    5   27 o   5.4670   0.1443   5.2420   0.1910   5.6930   0.2164 -0.4511000 0.2886000 
1 1 1    9    5   28 o   8.0900   0.1246   7.9200   0.1678   8.2600   0.1842 -0.3401000 0.2491000 
1 1 1    9    5   29 o   17.970   0.1261   17.860   0.1706   18.090   0.1858 -0.2237000 0.2522000 
1 1 1    9    5   30 o   7.3480   0.1615   7.2990   0.1365   7.3970   0.2927 -0.9784000E-01 0.3229000 
1 1 1    9    5   31 o   13.670   0.1338   13.420   0.1315   13.920   0.2331 -0.4985000 0.2677000 
1 1 1    9    5   32 o   5.6660   0.1341   5.7140   0.1391   5.6180   0.2292 0.9628000E-01 0.2681000 
1 1 1    9    5   33 o   11.190   0.1088   11.130   0.1248   11.250   0.1783 -0.1133000 0.2176000 
1 1 1    9    5   34 o   11.940   0.1084   11.740   0.1269   12.140   0.1759 -0.3941000 0.2169000 
1 1 1    9    5   35 o   7.9510   0.1235   7.9860   0.1248   7.9160   0.2132 0.7014000E-01 0.2470000 
1 1 1    9    5   36 o   10.190   0.1100   10.210   0.1258   10.170   0.1805 0.4506000E-01 0.2200000 
1 1 1    9    5   37 o   10.040   0.1193   10.010   0.1274   10.060   0.2017 -0.4131000E-01 0.2386000 
1 1 1    9    5   38 o   10.190   0.1110   10.100   0.1261   10.290   0.1827 -0.1969000 0.2220000 
1 1 1    9    5   39 o   12.900   0.1104   12.930   0.1322   12.870   0.1769 0.6121000E-01 0.2209000 
1 1 1    9    5   40 o   11.140   0.1109   11.070   0.1296   11.210   0.1801 -0.1462000 0.2219000 
1 1 1    9    5   41 o   6.0450   0.1414   6.0320   0.1447   6.0570   0.2430 -0.2567000E-01 0.2829000 
1 1 1    9    5   42 f   2.9350   0.2506   2.7710   0.2586   3.0990   0.4294 -0.3285000 0.5012000 
1 1 1    9    5   43 o   8.4480   0.1228   8.5190   0.1354   8.3770   0.2049 0.1412000 0.2456000 
1 1 1    9    5   44 o   4.7320   0.1966   4.8210   0.1998   4.6430   0.3387 0.1782000 0.3933000 
1 1 1    9    5   45 o   30.760   0.1650   30.780   0.2125   30.740   0.2526 0.3247000E-01 0.3301000 
1 1 1    9    5   46 o   11.220   0.1205   11.310   0.1389   11.120   0.1969 0.1852000 0.2409000 
1 1 1    9    5   47 o   6.6620   0.1462   6.6090   0.1613   6.7150   0.2438 -0.1066000 0.2923000 
1 1 1    9    5   48 o   15.160   0.1305   15.330   0.1480   15.000   0.2150 0.3320000 0.2610000 
1 1 1    9    5   49 o   9.6120   0.1487   9.6590   0.2136   9.5660   0.2068 0.9346000E-01 0.2973000 
1 1 1    9    5   50 o   10.410   0.1312   10.620   0.2085   10.200   0.1594 0.4173000 0.2624000 
1 1 1    9    5   51 o   7.7220   0.1381   7.6590   0.1674   7.7860   0.2197 -0.1265000 0.2762000 
1 1 1    9    5   52 o   9.2760   0.1270   9.3590   0.1683   9.1920   0.1902 0.1670000 0.2539000 
1 1 1    9    5   53 o   13.780   0.1370   14.000   0.2037   13.560   0.1832 0.4375000 0.2740000 
1 1 1    9    5   54 o   8.1110   0.1443   8.1700   0.1660   8.0530   0.2362 0.1164000 0.2887000 
1 1 1    9    5   55 f   1.6280   0.4140   1.3760   0.5272   1.8790   0.6385 -0.5039000 0.8280000 
1 1 1    9    5   56 o   19.470   0.1357   19.650   0.1841   19.300   0.1993 0.3434000 0.2713000 
1 1 1    9    5   57 o   4.9910   0.1932   4.9060   0.2509   5.0760   0.2939 -0.1699000 0.3865000 
1 1 1    9    5   58 f   4.2850   0.2380   4.2690   0.2879   4.3010   0.3790 -0.3174000E-01 0.4759000 
1 1 1    9    5   59 o   15.540   0.1187   15.600   0.1566   15.480   0.1784 0.1205000 0.2374000 
1 1 1    9    5   60 o   7.9410   0.1449   7.9230   0.2047   7.9600   0.2053 -0.3708000E-01 0.2899000 
1 1 1    9    5   61 o   19.330   0.1214   19.240   0.1680   19.420   0.1752 -0.1803000 0.2427000 
1 1 1    9    5   62 o   9.0920   0.1286   9.3640   0.1722   8.8200   0.1910 0.5441000 0.2572000 
1 1 1    9    5   63 o   11.810   0.1261   11.910   0.1857   11.720   0.1706 0.1919000 0.2522000 
1 1 1    9    5   64 o   9.7310   0.1364   9.8040   0.1978   9.6580   0.1879 0.1458000 0.2728000 
1 1 1    9    5   65 o   14.420   0.1251   14.450   0.1832   14.390   0.1705 0.5985000E-01 0.2502000 
1 1 1    9    5   66 o   15.680   0.1193   15.750   0.1657   15.610   0.1716 0.1482000 0.2385000 
1 1 1    9    5   67 o   10.120   0.1332   10.280   0.1842   9.9670   0.1923 0.3129000 0.2663000 
1 1 1    9    5   68 o   11.670   0.1311   11.660   0.1833   11.670   0.1876 -0.3170000E-02 0.2623000 
1 1 1    9    5   69 o   2.1630   0.4193   2.7480   0.5475   1.5790   0.6352 1.169000 0.8386000 
1 1 1    9    5   70 o   3.0350   0.3689   3.2350   0.4736   2.8340   0.5658 0.4014000 0.7378000 
1 1 1    9    5   71 o   3.2850   0.3506   3.4450   0.4583   3.1240   0.5308 0.3212000 0.7013000 
1 1 1    9    5   72 o   3.2160   0.3748   2.7390   0.5879   3.6930   0.4650 -0.9546000 0.7496000 
1 1 1    9    5   73 o   6.1660   0.2085   6.1040   0.2858   6.2290   0.3037 -0.1249000 0.4170000 
1 1 1    9    5   74 o   10.710   0.1465   10.880   0.2009   10.540   0.2132 0.3408000 0.2929000 
1 1 1    9    5   75 o   7.8460   0.1809   7.8260   0.2465   7.8660   0.2648 -0.4021000E-01 0.3618000 
1 1 1    9    5   76 o   2.1810   0.5306   2.5480   0.7994   1.8140   0.6979 0.7342000 1.061000 
1 1 1    9    5   77 o   2.0720   0.5477   2.2210   0.8280   1.9240   0.7170 0.2967000 1.095000 
1 1 1    9    5   78 o   11.550   0.1884   11.840   0.3035   11.260   0.2233 0.5731000 0.3768000 
1 1 1    9    5   79 o   9.6270   0.1890   9.4370   0.2589   9.8170   0.2755 -0.3796000 0.3781000 
1 1 1    9    5   80 o   6.4090   0.2766   6.2810   0.3851   6.5370   0.3973 -0.2555000 0.5533000 
1 1 1    9    5   81 o   4.9920   0.3600   5.2870   0.4662   4.6960   0.5485 0.5908000 0.7199000 
1 1 1    9    5   82 f   11.840   0.2124   11.730   0.2136   11.950   0.3672 -0.2163000 0.4248000 
1 1 1    9    5   83 o   2.6070   0.6016   2.6600   0.7124   2.5550   0.9696 0.1057000 1.203000 
1 1 1    9    5   84 o   8.3010   0.2049   8.4220   0.2879   8.1810   0.2915 0.2410000 0.4097000 
1 1 1    9    5   85 o   7.9730   0.2114   8.0040   0.3015   7.9420   0.2964 0.6196000E-01 0.4228000 
1 1 1    9    5   86 o   1.9690   0.5275   1.8740   0.7090   2.0640   0.7812 -0.1905000 1.055000 
1 1 1    9    5   87 o   2.7010   0.5177   2.6080   0.7241   2.7940   0.7402 -0.1859000 1.035000 
1 1 1    9    5   88 o   5.7620   0.2697   5.4990   0.3665   6.0260   0.3957 -0.5271000 0.5393000 
1 1 1    9    5   89 o   3.0690   0.4884   2.3760   0.7290   3.7620   0.6502 -1.386000 0.9768000 
1 1 1    9    5   90 o   10.030   0.1851   9.8730   0.2381   10.190   0.2835 -0.3177000 0.3703000 
1 1 1    9    5   91 o   2.2820   0.5011   2.9020   0.6957   1.6620   0.7213 1.241000 1.002000 
1 1 1    9    5   92 f   2.2730   0.5491   2.3440   0.7648   2.2020   0.7882 0.1429000 1.098000 
1 1 1    9    5   93 o   7.0950   0.2370   7.1110   0.3310   7.0790   0.3393 0.3231000E-01 0.4740000 
1 1 1    9    5   94 o   7.7600   0.2307   8.0350   0.3333   7.4860   0.3191 0.5495000 0.4614000 
1 1 1    9    5   95 o   4.6530   0.4043   4.6630   0.5035   4.6430   0.6327 0.2006000E-01 0.8086000 
1 1 1    9    5   96 o   3.4620   0.5135   2.9510   0.6996   3.9740   0.7520 -1.023000 1.027000 
1 1 1    9    5   97 o   6.4330   0.2460   6.5660   0.3361   6.3010   0.3592 0.2651000 0.4919000 
1 1 1    9    5   98 o   1.9370   0.5414   1.7920   0.7845   2.0820   0.7464 -0.2902000 1.083000 
1 1 1    9    5   99 o   3.5730   0.4238   4.0280   0.5073   3.1180   0.6790 0.9098000 0.8476000 
1 1 1    9    5  100 o   4.3940   0.3410   4.8960   0.4060   3.8920   0.5481 1.003000 0.6821000 
1 1 1    9    5  101 o   2.0580   0.5286   1.9150   0.7382   2.2020   0.7567 -0.2869000 1.057000 
1 1 1    9    5  102 o   2.6250   0.5159   3.0490   0.7009   2.2010   0.7572 0.8483000 1.032000 
1 1 1    9    5  103 o   3.1660   0.5307   2.6460   0.8837   3.6870   0.5877 -1.041000 1.061000 
1 1 1    9    5  104 o   4.1130   0.4273   4.1050   0.6311   4.1220   0.5761 -0.1707000E-01 0.8545000 
1 1 1    9    5  105 o   4.9830   0.3185   4.8780   0.4303   5.0870   0.4696 -0.2082000 0.6369000 
1 1 1    9    5  106 o   6.0660   0.2831   6.2480   0.3478   5.8830   0.4468 0.3648000 0.5662000 
1 1 1    9    5  107 o   3.0270   0.5569   1.9190   0.7875   4.1350   0.7876 -2.217000 1.114000 
1 1 1    9    5  108 o   5.3710   0.3398   5.6790   0.4038   5.0630   0.5468 0.6155000 0.6797000 
1 1 1    9    5  109 o   1.8410   0.5468   1.7590   0.7469   1.9220   0.7988 -0.1635000 1.094000 
1 1 1    9    5  110 o   5.3960   0.3089   5.8510   0.4409   4.9410   0.4327 0.9095000 0.6177000 
1 1 1    9    7    0 o   11.560   0.1756   11.560   0.1756   11.560   0.1756 0.000000 0.000000 
1 1 1    9    7    1 o   13.740   0.1279   13.660   0.1807   13.810   0.1810 -0.1475000 0.2558000 
1 1 1    9    7    2 o   11.510   0.1238   11.650   0.1766   11.380   0.1735 0.2656000 0.2476000 
1 1 1    9    7    3 o   8.8150   0.1625   8.5860   0.2735   9.0440   0.1756 -0.4584000 0.3250000 
1 1 1    9    7    4 o   15.930   0.1686   15.970   0.2782   15.890   0.1905 0.7282000E-01 0.3371000 
1 1 1    9    7    5 o   2.0490   0.3500   2.2290   0.4854   1.8680   0.5044 0.3607000 0.7000000 
1 1 1    9    7    6 o   13.630   0.1282   13.620   0.1786   13.640   0.1841 -0.1995000E-01 0.2565000 
1 1 1    9    7    7 o   18.830   0.1455   18.890   0.2051   18.770   0.2065 0.1242000 0.2911000 
1 1 1    9    7    8 o   5.5870   0.1734   5.5320   0.2071   5.6420   0.2782 -0.1100000 0.3468000 
1 1 1    9    7    9 f   15.770   0.1592   15.850   0.1898   15.700   0.2557 0.1515000 0.3184000 
1 1 1    9    7   10 o   17.170   0.1651   17.160   0.1975   17.190   0.2648 -0.3374000E-01 0.3303000 
1 1 1    9    7   11 o   8.8270   0.1457   8.8460   0.1844   8.8080   0.2258 0.3763000E-01 0.2915000 
1 1 1    9    7   12 o   7.7890   0.1326   7.9330   0.1862   7.6440   0.1887 0.2887000 0.2651000 
1 1 1    9    7   13 o   9.2940   0.1306   9.3540   0.1827   9.2330   0.1867 0.1213000 0.2612000 
1 1 1    9    7   14 o   14.670   0.1331   14.740   0.1873   14.600   0.1890 0.1382000 0.2661000 
1 1 1    9    7   15 o   13.850   0.1701   13.720   0.1834   13.980   0.2865 -0.2525000 0.3402000 
1 1 1    9    7   16 o   7.3320   0.1413   7.2540   0.2027   7.4090   0.1970 -0.1555000 0.2826000 
1 1 1    9    7   17 o   6.8890   0.1677   6.9270   0.2556   6.8510   0.2173 0.7634000E-01 0.3355000 
1 1 1    9    7   18 o   15.760   0.1485   15.480   0.2203   16.040   0.1991 -0.5557000 0.2969000 
1 1 1    9    7   19 o   8.6560   0.1784   8.6840   0.1773   8.6280   0.3097 0.5613000E-01 0.3568000 
1 1 1    9    7   20 o   9.0010   0.1778   9.0730   0.1753   8.9280   0.3094 0.1456000 0.3556000 
1 1 1    9    7   21 o   9.8340   0.1686   9.4000   0.2198   10.270   0.2557 -0.8677000 0.3372000 
1 1 1    9    7   22 o   8.1320   0.1743   8.2070   0.2384   8.0560   0.2543 0.1511000 0.3485000 
1 1 1    9    7   23 o   16.320   0.1770   16.320   0.2223   16.330   0.2755 -0.7961000E-02 0.3540000 
1 1 1    9    7   24 o   8.9630   0.1535   8.6070   0.1801   9.3190   0.2487 -0.7114000 0.3071000 
1 1 1    9    7   25 o   9.1640   0.1563   8.8600   0.1855   9.4670   0.2516 -0.6071000 0.3126000 
1 1 1    9    7   26 o   10.590   0.2446   10.860   0.1742   10.320   0.4572 0.5345000 0.4893000 
1 1 1    9    7   27 f   12.150   0.1602   12.210   0.1758   12.090   0.2678 0.1172000 0.3203000 
1 1 1    9    7   28 o   11.040   0.1323   11.230   0.1775   10.840   0.1962 0.3912000 0.2645000 
1 1 1    9    7   29 o   3.7470   0.2559   3.5290   0.3997   3.9650   0.3198 -0.4366000 0.5119000 
1 1 1    9    7   30 o   13.040   0.1301   13.030   0.1798   13.040   0.1881 -0.8712000E-02 0.2603000 
1 1 1    9    7   31 o   13.630   0.1319   13.700   0.1859   13.560   0.1871 0.1406000 0.2637000 
1 1 1    9    7   32 f   18.650   0.1592   18.570   0.2467   18.730   0.2013 -0.1600000 0.3184000 
1 1 1    9    7   33 o   17.210   0.1551   17.220   0.2418   17.210   0.1942 0.4429000E-02 0.3101000 
1 1 1    9    7   34 o   14.550   0.1518   14.410   0.2356   14.690   0.1916 -0.2801000 0.3037000 
1 1 1    9    7   35 o   12.890   0.1545   12.740   0.2424   13.050   0.1916 -0.3155000 0.3090000 
1 1 1    9    7   36 o   5.2300   0.2281   5.1270   0.3652   5.3330   0.2733 -0.2061000 0.4561000 
1 1 1    9    7   37 o   10.830   0.1575   10.750   0.2455   10.910   0.1972 -0.1549000 0.3150000 
1 1 1    9    7   38 o   8.2580   0.1745   8.3250   0.2714   8.1900   0.2193 0.1348000 0.3490000 
1 1 1    9    7   39 o   5.3710   0.1864   5.3290   0.2296   5.4130   0.2938 -0.8338000E-01 0.3728000 
1 1 1    9    7   40 o   19.900   0.1520   19.590   0.2195   20.200   0.2103 -0.6126000 0.3040000 
1 1 1    9    7   41 o   6.5170   0.1662   6.4250   0.2164   6.6090   0.2523 -0.1843000 0.3323000 
1 1 1    9    7   42 o   17.890   0.1371   17.780   0.1845   18.000   0.2028 -0.2139000 0.2742000 
1 1 1    9    7   43 o   10.330   0.1347   10.180   0.1797   10.490   0.2006 -0.3197000 0.2693000 
1 1 1    9    7   44 o   9.7930   0.1686   9.6510   0.2657   9.9340   0.2076 -0.2838000 0.3372000 
1 1 1    9    7   45 o   3.9750   0.3143   3.8560   0.5111   4.0940   0.3658 -0.2375000 0.6286000 
1 1 1    9    7   46 o   14.630   0.1658   14.860   0.2469   14.410   0.2215 0.4528000 0.3317000 
1 1 1    9    7   47 f   10.280   0.1514   9.8480   0.1813   10.700   0.2426 -0.8553000 0.3028000 
1 1 1    9    7   48 o   6.0890   0.2259   6.1900   0.2011   5.9870   0.4046 0.2033000 0.4518000 
1 1 1    9    7   49 o   12.970   0.1742   12.990   0.1821   12.940   0.2971 0.5232000E-01 0.3484000 
1 1 1    9    7   50 o   2.3540   0.4158   2.4350   0.5019   2.2730   0.6631 0.1617000 0.8316000 
1 1 1    9    7   51 o   6.6260   0.1692   6.7030   0.1912   6.5490   0.2792 0.1542000 0.3384000 
1 1 1    9    7   52 o   9.3630   0.1436   9.4500   0.1678   9.2770   0.2331 0.1731000 0.2872000 
1 1 1    9    7   53 o   11.030   0.1733   10.820   0.1765   11.240   0.2984 -0.4230000 0.3467000 
1 1 1    9    7   54 o   10.080   0.1892   10.330   0.1976   9.8440   0.3227 0.4810000 0.3784000 
1 1 1    9    7   55 o   25.960   0.2019   25.870   0.2609   26.050   0.3082 -0.1850000 0.4038000 
1 1 1    9    7   56 o   14.460   0.1376   14.400   0.1790   14.510   0.2090 -0.1112000 0.2752000 
1 1 1    9    7   57 o   9.3230   0.1476   9.0600   0.1773   9.5850   0.2360 -0.5246000 0.2952000 
1 1 1    9    7   58 o   6.3090   0.1877   6.2820   0.2132   6.3360   0.3089 -0.5482000E-01 0.3754000 
1 1 1    9    7   59 o   6.2810   0.1909   6.2220   0.2202   6.3390   0.3120 -0.1170000 0.3819000 
1 1 1    9    7   60 o   4.7300   0.2314   4.5590   0.2799   4.9010   0.3685 -0.3421000 0.4627000 
1 1 1    9    7   61 o   10.200   0.1485   10.110   0.1766   10.290   0.2388 -0.1733000 0.2970000 
1 1 1    9    7   62 o   9.9980   0.1500   9.9680   0.1799   10.030   0.2402 -0.5909000E-01 0.3001000 
1 1 1    9    7   63 f   13.420   0.1417   13.440   0.1727   13.400   0.2246 0.4246000E-01 0.2833000 
1 1 1    9    7   64 o   10.860   0.1512   10.860   0.1804   10.860   0.2426 0.2679000E-02 0.3023000 
1 1 1    9    7   65 o   13.640   0.1436   13.690   0.1749   13.590   0.2278 0.1041000 0.2872000 
1 1 1    9    7   66 o   17.430   0.1430   17.520   0.1788   17.340   0.2233 0.1880000 0.2861000 
1 1 1    9    7   67 o   16.260   0.1442   16.310   0.1774   16.210   0.2274 0.9857000E-01 0.2885000 
1 1 1    9    7   68 o   14.540   0.1465   14.690   0.1788   14.390   0.2323 0.3003000 0.2931000 
1 1 1    9    7   69 o   10.790   0.1606   10.850   0.1923   10.740   0.2572 0.1089000 0.3212000 
1 1 1    9    7   70 o   16.210   0.1328   16.450   0.1829   15.980   0.1925 0.4764000 0.2655000 
1 1 1    9    7   71 o   2.7690   0.4565   2.9560   0.5688   2.5810   0.7141 0.3749000 0.9129000 
1 1 1    9    7   72 o   10.620   0.1559   10.640   0.2092   10.600   0.2312 0.4766000E-01 0.3118000 
1 1 1    9    7   73 o   7.1640   0.2056   7.6130   0.2562   6.7150   0.3216 0.8978000 0.4112000 
1 1 1    9    7   74 o   4.5670   0.3203   4.6640   0.4470   4.4690   0.4590 0.1951000 0.6407000 
1 1 1    9    7   75 f   3.3970   0.5160   2.5720   0.9035   4.2230   0.4987 -1.651000 1.032000 
1 1 1    9    7   76 o   5.7230   0.3359   5.8690   0.5505   5.5760   0.3850 0.2924000 0.6718000 
1 1 1    9    7   77 o   8.1760   0.2472   7.9770   0.3641   8.3750   0.3345 -0.3982000 0.4945000 
1 1 1    9    7   78 o   9.9120   0.1967   9.8180   0.2443   10.010   0.3082 -0.1874000 0.3933000 
1 1 1    9    7   79 o   3.6370   0.4550   3.2680   0.5981   4.0070   0.6859 -0.7388000 0.9101000 
1 1 1    9    7   80 o   9.1680   0.2613   9.3030   0.2525   9.0320   0.4576 0.2708000 0.5227000 
1 1 1    9    7   81 o   4.7640   0.4690   5.0200   0.4239   4.5080   0.8368 0.5114000 0.9380000 
1 1 1    9    7   82 o   5.4660   0.3749   6.0380   0.3838   4.8940   0.6441 1.144000 0.7498000 
1 1 1    9    7   83 o   12.400   0.1747   12.520   0.2435   12.270   0.2507 0.2490000 0.3495000 
1 1 1    9    7   84 o   5.5870   0.2975   5.8010   0.3647   5.3730   0.4702 0.4279000 0.5950000 
1 1 1    9    7   85 o   2.4020   0.5284   2.6370   0.6974   2.1680   0.7940 0.4695000 1.057000 
1 1 1    9    7   86 o   5.2830   0.3106   5.7900   0.3655   4.7750   0.5023 1.015000 0.6212000 
1 1 1    9    7   87 o   10.130   0.1847   9.8570   0.2532   10.400   0.2690 -0.5474000 0.3695000 
1 1 1    9    7   88 o   2.5130   0.5670   2.4200   0.7983   2.6060   0.8055 -0.1860000 1.134000 
1 1 1    9    7   89 o   11.400   0.1831   11.570   0.2618   11.240   0.2561 0.3311000 0.3662000 
1 1 1    9    7   90 o   4.0130   0.3890   3.8580   0.5376   4.1680   0.5625 -0.3100000 0.7780000 
1 1 1    9    7   91 o   7.1270   0.2702   7.5350   0.2974   6.7200   0.4512 0.8158000 0.5404000 
1 1 1    9    7   92 o   2.0560   0.5289   1.4200   0.6457   2.6920   0.8378 -1.272000 1.058000 
1 1 1    9    7   93 o   5.2340   0.3253   5.3700   0.3911   5.0990   0.5199 0.2714000 0.6506000 
1 1 1    9    7   94 o   7.8120   0.2207   8.0070   0.3129   7.6170   0.3114 0.3904000 0.4415000 
1 1 1    9    7   95 o   9.0540   0.2020   8.9280   0.2959   9.1800   0.2751 -0.2526000 0.4041000 
1 1 1    9    7   96 o   4.5510   0.3351   4.6510   0.4465   4.4510   0.4997 0.2004000 0.6701000 
1 1 1    9    7   97 o   5.4010   0.2825   5.5320   0.3885   5.2700   0.4104 0.2615000 0.5651000 
1 1 1    9    7   98 o   3.7710   0.4517   2.9500   0.7296   4.5920   0.5327 -1.642000 0.9034000 
1 1 1    9    7   99 o   3.9060   0.4047   4.1550   0.5293   3.6560   0.6124 0.4990000 0.8095000 
1 1 1    9    7  100 o   1.7160   0.5213   1.8450   0.7824   1.5870   0.6892 0.2583000 1.043000 
1 1 1    9    7  101 o   4.3010   0.4150   4.5000   0.6564   4.1020   0.5079 0.3983000 0.8300000 
1 1 1    9    7  102 o   5.8060   0.3360   6.7140   0.4205   4.8990   0.5241 1.815000 0.6719000 
1 1 1    9    7  103 o   6.1150   0.3059   5.8460   0.4621   6.3840   0.4008 -0.5380000 0.6117000 
1 1 1    9    7  104 o   2.0720   0.5664   2.3360   0.8160   1.8080   0.7859 0.5283000 1.133000 
1 1 1    9    7  105 o   2.5490   0.5446   2.6720   0.7280   2.4260   0.8101 0.2465000 1.089000 
1 1 1    9    7  106 o   2.7170   0.4849   3.4870   0.6258   1.9480   0.7409 1.539000 0.9698000 
1 1 1    9    7  107 o   8.0660   0.2522   8.1340   0.3418   7.9990   0.3709 0.1352000 0.5044000 
1 1 1    9    7  108 o   4.1550   0.4309   3.8210   0.6484   4.4900   0.5678 -0.6690000 0.8618000 
1 1 1    9    9    0 o   4.5690   0.3407   4.5690   0.3407   4.5690   0.3407 0.000000 0.000000 
1 1 1    9    9    1 o   4.5630   0.2379   4.4490   0.3538   4.6770   0.3182 -0.2280000 0.4758000 
1 1 1    9    9    2 o   16.030   0.1512   16.030   0.2145   16.040   0.2132 -0.1644000E-01 0.3024000 
1 1 1    9    9    3 o   7.0530   0.1750   7.1090   0.2529   6.9970   0.2419 0.1113000 0.3499000 
1 1 1    9    9    4 o   12.300   0.1467   12.140   0.2081   12.460   0.2067 -0.3252000 0.2934000 
1 1 1    9    9    5 o   16.000   0.1514   16.130   0.2164   15.860   0.2119 0.2702000 0.3029000 
1 1 1    9    9    6 f   3.0720   0.3343   3.4600   0.4379   2.6850   0.5053 0.7754000 0.6687000 
1 1 1    9    9    7 o   5.3560   0.1963   5.2660   0.2816   5.4470   0.2736 -0.1801000 0.3926000 
1 1 1    9    9    8 o   8.7190   0.1618   8.8200   0.2299   8.6180   0.2278 0.2023000 0.3237000 
1 1 1    9    9    9 o   11.260   0.1520   11.350   0.2166   11.170   0.2132 0.1749000 0.3039000 
1 1 1    9    9   10 o   13.700   0.1490   13.920   0.2125   13.480   0.2088 0.4453000 0.2979000 
1 1 1    9    9   11 o   21.840   0.1735   21.770   0.2433   21.910   0.2473 -0.1351000 0.3469000 
1 1 1    9    9   12 o   1.1810   0.3747   1.1500   0.5279   1.2120   0.5319 -0.6208000E-01 0.7494000 
1 1 1    9    9   13 o   6.9880   0.1872   6.9010   0.2753   7.0760   0.2536 -0.1752000 0.3743000 
1 1 1    9    9   14 o   15.170   0.1941   15.240   0.3242   15.100   0.2135 0.1380000 0.3882000 
1 1 1    9    9   15 o   6.6110   0.3339   6.3610   0.6156   6.8620   0.2589 -0.5012000 0.6679000 
1 1 1    9    9   16 o   2.5270   0.6091   3.1210   1.0450   1.9330   0.6267 1.188000 1.218000 
1 1 1    9    9   17 o   8.4130   0.3278   7.6290   0.6132   9.1960   0.2321 -1.567000 0.6557000 
1 1 1    9    9   18 o   6.1390   0.2212   6.2950   0.3528   5.9830   0.2671 0.3124000 0.4425000 
1 1 1    9    9   19 o   12.800   0.1477   13.050   0.2013   12.550   0.2161 0.5036000 0.2953000 
1 1 1    9    9   20 o   17.690   0.1738   17.970   0.2624   17.420   0.2279 0.5521000 0.3475000 
1 1 1    9    9   21 o   16.610   0.2606   16.610   0.2606  ?   ?       ?      ? 
1 1 1    9    9   22 o   24.540   0.2318   24.540   0.2318  ?   ?       ?      ? 
1 1 1    9    9   23 o   12.160   0.2038   12.160   0.2038  ?   ?       ?      ? 
1 1 1    9    9   24 o   11.500   0.2093   11.500   0.2093  ?   ?       ?      ? 
1 1 1    9    9   25 o   17.940   0.1841   17.860   0.2081   18.010   0.3038 -0.1575000 0.3682000 
1 1 1    9    9   26 o   10.200   0.1779   10.150   0.2204   10.240   0.2793 -0.8407000E-01 0.3558000 
1 1 1    9    9   27 o   12.250   0.1741   12.340   0.2091   12.160   0.2783 0.1760000 0.3481000 
1 1 1    9    9   28 o   6.5250   0.2156   6.3420   0.2897   6.7070   0.3195 -0.3653000 0.4313000 
1 1 1    9    9   29 o   9.8760   0.1832   9.9990   0.2279   9.7530   0.2870 0.2464000 0.3665000 
1 1 1    9    9   30 o   8.4020   0.2022   8.5900   0.2443   8.2140   0.3222 0.3756000 0.4043000 
1 1 1    9    9   31 o   22.210   0.2038   21.970   0.2226   22.460   0.3414 -0.4862000 0.4076000 
1 1 1    9    9   32 o   1.6780   0.4723   1.5950   0.6442   1.7610   0.6908 -0.1661000 0.9446000 
1 1 1    9    9   33 o   15.940   0.1813   15.840   0.2630   16.040   0.2495 -0.1977000 0.3626000 
1 1 1    9    9   34 o   10.630   0.2171   10.430   0.3473   10.840   0.2604 -0.4065000 0.4341000 
1 1 1    9    9   35 o   4.6730   0.3076   4.6970   0.4715   4.6500   0.3953 0.4689000E-01 0.6153000 
1 1 1    9    9   36 o   12.190   0.2595   12.110   0.4730   12.270   0.2138 -0.1599000 0.5190000 
1 1 1    9    9   37 o   7.5750   0.2131   7.6840   0.3388   7.4660   0.2586 0.2181000 0.4262000 
1 1 1    9    9   38 o   15.900   0.2016   16.070   0.3449   15.740   0.2088 0.3333000 0.4032000 
1 1 1    9    9   39 o   10.350   0.2187   10.560   0.3738   10.140   0.2273 0.4125000 0.4375000 
1 1 1    9    9   40 o   5.5540   0.3140   5.5890   0.5411   5.5190   0.3186 0.6959000E-01 0.6280000 
1 1 1    9    9   41 o   10.480   0.2173   10.560   0.3745   10.400   0.2205 0.1602000 0.4346000 
1 1 1    9    9   42 o   15.410   0.2180   15.710   0.3494   15.110   0.2607 0.5947000 0.4360000 
1 1 1    9    9   43 o   8.1710   0.2626   7.9460   0.4334   8.3960   0.2966 -0.4503000 0.5252000 
1 1 1    9    9   44 o   16.120   0.1893   16.120   0.2760   16.120   0.2592 0.5777000E-02 0.3787000 
1 1 1    9    9   45 o   10.440   0.2776   10.480   0.5048   10.400   0.2311 0.7807000E-01 0.5552000 
1 1 1    9    9   46 o   5.3260   0.5214   4.1110   1.0030   6.5410   0.2871 -2.429000 1.043000 
1 1 1    9    9   47 o   12.010   0.1822   12.060   0.2890   11.960   0.2219 0.1003000 0.3644000 
1 1 1    9    9   48 o   1.6330   0.4229   0.9793   0.4754   2.2870   0.6996 -1.308000 0.8458000 
1 1 1    9    9   49 o   8.0690   0.1774   7.9530   0.2360   8.1850   0.2650 -0.2317000 0.3549000 
1 1 1    9    9   50 o   6.2350   0.2781   6.0030   0.2945   6.4680   0.4718 -0.4657000 0.5562000 
1 1 1    9    9   51 o   19.290   0.1860   19.020   0.2087   19.560   0.3080 -0.5411000 0.3720000 
1 1 1    9    9   52 o   18.690   0.1540   18.690   0.2092   18.690   0.2260 0.6096000E-02 0.3080000 
1 1 1    9    9   53 o   20.010   0.1565   19.850   0.2138   20.170   0.2285 -0.3187000 0.3130000 
1 1 1    9    9   54 o   27.220   0.1764   27.100   0.2431   27.340   0.2557 -0.2408000 0.3529000 
1 1 1    9    9   55 o   9.1470   0.1784   8.8520   0.2354   9.4420   0.2680 -0.5908000 0.3567000 
1 1 1    9    9   56 o   7.5440   0.2009   7.1170   0.2698   7.9710   0.2977 -0.8542000 0.4018000 
1 1 1    9    9   57 o   19.740   0.1570   19.820   0.2122   19.660   0.2316 0.1637000 0.3141000 
1 1 1    9    9   58 o   26.760   0.1748   26.610   0.2383   26.900   0.2558 -0.2882000 0.3496000 
1 1 1    9    9   59 o   18.060   0.1561   17.770   0.2067   18.350   0.2340 -0.5837000 0.3122000 
1 1 1    9    9   60 o   9.7230   0.1780   9.5100   0.2266   9.9360   0.2746 -0.4258000 0.3560000 
1 1 1    9    9   61 o   8.1810   0.1995   7.9440   0.2551   8.4180   0.3069 -0.4736000 0.3991000 
1 1 1    9    9   62 f   3.9500   0.3655   4.0420   0.4470   3.8570   0.5784 0.1853000 0.7310000 
1 1 1    9    9   63 o   6.0260   0.2512   5.5830   0.3267   6.4700   0.3816 -0.8868000 0.5024000 
1 1 1    9    9   64 o   3.9780   0.4046   4.5690   0.4013   3.3870   0.7026 1.182000 0.8092000 
1 1 1    9    9   65 o   4.9480   0.3245   5.1910   0.3765   4.7050   0.5287 0.4860000 0.6491000 
1 1 1    9    9   66 o   13.930   0.1647   14.030   0.2144   13.840   0.2502 0.1935000 0.3294000 
1 1 1    9    9   67 o   7.6670   0.2298   7.9090   0.2764   7.4250   0.3672 0.4833000 0.4596000 
1 1 1    9    9   68 o   8.1620   0.2120   8.0740   0.2512   8.2500   0.3416 -0.1767000 0.4240000 
1 1 1    9    9   69 o   9.1740   0.1935   8.8870   0.2377   9.4600   0.3054 -0.5726000 0.3870000 
1 1 1    9    9   70 o   8.1990   0.2161   8.4630   0.2525   7.9340   0.3507 0.5293000 0.4321000 
1 1 1    9    9   71 o   8.7370   0.2150   8.8390   0.2535   8.6350   0.3472 0.2038000 0.4299000 
1 1 1    9    9   72 o   12.130   0.1855   12.100   0.2416   12.170   0.2816 -0.7315000E-01 0.3711000 
1 1 1    9    9   73 o   4.9320   0.4784   5.8820   0.6467   3.9810   0.7051 1.901000 0.9567000 
1 1 1    9    9   74 o   4.7270   0.5314   4.7950   0.6490   4.6580   0.8417 0.1368000 1.063000 
1 1 1    9    9   75 o   3.3810   0.5956   3.3940   0.5925   3.3680   1.0330 0.2575000E-01 1.191000 
1 1 1    9    9   76 o   2.1150   0.5981   2.0360   0.7340   2.1950   0.9445 -0.1590000 1.196000 
1 1 1    9    9   77 o   2.4150   0.5689   2.8700   0.7057   1.9590   0.8925 0.9108000 1.138000 
1 1 1    9    9   78 o   1.7010   0.5429   1.6410   0.6962   1.7610   0.8332 -0.1197000 1.086000 
1 1 1    9    9   79 o   2.9520   0.5576   2.5580   0.7715   3.3460   0.8052 -0.7886000 1.115000 
1 1 1    9    9   80 o   5.5580   0.3534   5.5620   0.4655   5.5540   0.5318 0.8219000E-02 0.7068000 
1 1 1    9    9   81 o   3.3920   0.5371   3.5190   0.6665   3.2660   0.8425 0.2530000 1.074000 
1 1 1    9    9   82 o   1.8380   0.5336   1.9960   0.7623   1.6800   0.7468 0.3161000 1.067000 
1 1 1    9    9   83 o   1.7750   0.5307   1.8040   0.7283   1.7470   0.7721 0.5744000E-01 1.061000 
1 1 1    9    9   84 o   7.2180   0.2515   7.1420   0.3037   7.2940   0.4010 -0.1523000 0.5031000 
1 1 1    9    9   85 o   7.2730   0.2411   7.1390   0.3014   7.4070   0.3764 -0.2679000 0.4822000 
1 1 1    9    9   86 o   5.1580   0.3257   4.8890   0.4133   5.4260   0.5034 -0.5370000 0.6513000 
1 1 1    9    9   87 o   6.2320   0.2756   6.3630   0.3453   6.1010   0.4298 0.2619000 0.5513000 
1 1 1    9    9   88 o   3.3970   0.5452   3.9910   0.5230   2.8020   0.9569 1.190000 1.090000 
1 1 1    9    9   89 o   10.800   0.2548   10.500   0.2397   11.090   0.4498 -0.5863000 0.5097000 
1 1 1    9    9   90 o   3.9780   0.4390   4.5850   0.4623   3.3720   0.7464 1.213000 0.8779000 
1 1 1    9    9   91 o   1.5760   0.4962   1.4380   0.6526   1.7150   0.7477 -0.2773000 0.9924000 
1 1 1    9    9   92 o   5.7880   0.3060   5.7810   0.4068   5.7950   0.4572 -0.1419000E-01 0.6120000 
1 1 1    9    9   93 o   2.9890   0.5196   2.7030   0.6984   3.2740   0.7696 -0.5714000 1.039000 
1 1 1    9    9   94 o   1.3910   0.4583   1.4080   0.6387   1.3740   0.6574 0.3328000E-01 0.9166000 
1 1 1    9    9   95 o   6.9790   0.2517   7.1100   0.3067   6.8480   0.3992 0.2627000 0.5034000 
1 1 1    9    9   96 o   1.7380   0.4965   1.9170   0.7252   1.5590   0.6783 0.3581000 0.9930000 
1 1 1    9    9   97 o   8.7410   0.2057   8.9660   0.2888   8.5150   0.2931 0.4505000 0.4115000 
1 1 1    9    9   98 o   2.3100   0.5232   1.8100   0.7447   2.8090   0.7350 -0.9986000 1.046000 
1 1 1    9    9   99 f   2.9460   0.5692   3.1190   0.8559   2.7730   0.7506 0.3468000 1.138000 
1 1 1    9    9  100 o   4.2540   0.3667   4.7600   0.4413   3.7480   0.5857 1.012000 0.7334000 
1 1 1    9    9  101 o   2.9880   0.6579   2.9470   0.8642   3.0290   0.9923 -0.8223000E-01 1.316000 
1 1 1    9    9  102 o   1.9060   0.5709   1.8350   0.7828   1.9770   0.8313 -0.1419000 1.142000 
1 1 1    9    9  103 o   2.2830   0.5588   1.8470   0.8326   2.7190   0.7454 -0.8719000 1.118000 
1 1 1    9    9  104 o   4.0560   0.3885   3.5570   0.6252   4.5560   0.4612 -0.9982000 0.7769000 
1 1 1    9    9  105 o   2.1780   0.5290   2.7110   0.7840   1.6460   0.7106 1.065000 1.058000 
1 1 1    9    9  106 o   3.8350   0.4871   3.5610   0.6804   4.1090   0.6972 -0.5478000 0.9742000 
1 1 1    9   11    0 o   3.2890   0.5713   3.2890   0.5713   3.2890   0.5713 0.000000 0.000000 
1 1 1    9   11    1 o   2.8640   0.4530   2.6300   0.6693   3.0990   0.6107 -0.4683000 0.9061000 
1 1 1    9   11    2 o   8.8160   0.1960   8.9780   0.2792   8.6550   0.2751 0.3221000 0.3920000 
1 1 1    9   11    3 o   2.8790   0.4406   2.7430   0.6666   3.0150   0.5763 -0.2714000 0.8811000 
1 1 1    9   11    4 o   1.7990   0.4775   2.1640   0.7204   1.4340   0.6270 0.7303000 0.9551000 
1 1 1    9   11    5 o   5.4580   0.2634   5.0450   0.3931   5.8700   0.3506 -0.8254000 0.5267000 
1 1 1    9   11    6 o   17.520   0.1761   17.630   0.2495   17.400   0.2485 0.2297000 0.3521000 
1 1 1    9   11    7 o   4.7690   0.3266   4.7150   0.5303   4.8230   0.3813 -0.1086000 0.6532000 
1 1 1    9   11    8 o   4.5650   0.3539   4.1860   0.5943   4.9450   0.3846 -0.7596000 0.7079000 
1 1 1    9   11    9 o   7.5660   0.2429   7.6840   0.3919   7.4480   0.2871 0.2355000 0.4858000 
1 1 1    9   11   10 o   9.9660   0.1879   10.030   0.2737   9.9010   0.2577 0.1290000 0.3759000 
1 1 1    9   11   11 o   1.5320   0.4495   1.9170   0.7203   1.1470   0.5379 0.7697000 0.8990000 
1 1 1    9   11   12 o   16.890   0.1742   17.010   0.2489   16.770   0.2438 0.2452000 0.3484000 
1 1 1    9   11   13 o   14.400   0.2330   14.180   0.2536   14.610   0.3908 -0.4270000 0.4659000 
1 1 1    9   11   14 f   3.9720   0.5339   4.8990   0.4132   3.0450   0.9846 1.854000 1.068000 
1 1 1    9   11   15 o   10.860   0.2425   10.780   0.2379   10.950   0.4226 -0.1687000 0.4849000 
1 1 1    9   11   16 f   15.110   0.1677   15.070   0.2229   15.150   0.2507 -0.7724000E-01 0.3354000 
1 1 1    9   11   17 o   4.0510   0.3339   4.2720   0.4619   3.8310   0.4824 0.4407000 0.6679000 
1 1 1    9   11   18 o   5.8190   0.2420   5.6740   0.3549   5.9630   0.3291 -0.2887000 0.4840000 
1 1 1    9   11   19 o   6.3150   0.2324   6.3110   0.3231   6.3190   0.3342 -0.8156000E-02 0.4648000 
1 1 1    9   11   20 o   7.3810   0.2089   7.6910   0.2938   7.0700   0.2971 0.6212000 0.4178000 
1 1 1    9   11   21 o   10.020   0.2043   10.090   0.2616   9.9500   0.3138 0.1412000 0.4086000 
1 1 1    9   11   22 o   21.660   0.2124   21.700   0.2361   21.630   0.3532 0.6999000E-01 0.4248000 
1 1 1    9   11   23 o   8.7840   0.2129   8.5730   0.2723   8.9950   0.3273 -0.4220000 0.4258000 
1 1 1    9   11   24 o   5.9470   0.3092   6.3530   0.4462   5.5410   0.4281 0.8116000 0.6184000 
1 1 1    9   11   25 o   11.940   0.2199   11.670   0.3138   12.220   0.3082 -0.5510000 0.4398000 
1 1 1    9   11   26 o   9.5460   0.2648   9.5460   0.2648  ?   ?       ?      ? 
1 1 1    9   11   27 o   15.480   0.2879   15.330   0.2342   15.620   0.5260 -0.2886000 0.5758000 
1 1 1    9   11   28 o   15.590   0.1786   15.550   0.2298   15.630   0.2735 -0.8815000E-01 0.3573000 
1 1 1    9   11   29 o   20.270   0.1840   20.130   0.2344   20.420   0.2836 -0.2887000 0.3680000 
1 1 1    9   11   30 o   20.690   0.1842   20.930   0.2381   20.440   0.2811 0.4918000 0.3683000 
1 1 1    9   11   31 o   7.8340   0.2206   7.8000   0.3092   7.8680   0.3148 -0.6847000E-01 0.4413000 
1 1 1    9   11   32 o   21.860   0.1884   22.230   0.2435   21.490   0.2876 0.7410000 0.3768000 
1 1 1    9   11   33 o   7.8160   0.2366   7.7930   0.3149   7.8380   0.3532 -0.4472000E-01 0.4732000 
1 1 1    9   11   34 o   6.6600   0.2504   6.8390   0.3386   6.4810   0.3689 0.3584000 0.5008000 
1 1 1    9   11   35 f   9.0680   0.2449   8.9440   0.3522   9.1920   0.3405 -0.2476000 0.4898000 
1 1 1    9   11   36 o   13.600   0.3206   14.080   0.2999   13.130   0.5666 0.9573000 0.6411000 
1 1 1    9   11   37 o   7.2030   0.2737   7.0950   0.4198   7.3120   0.3512 -0.2163000 0.5473000 
1 1 1    9   11   38 o   13.820   0.2063   13.740   0.3062   13.900   0.2766 -0.1625000 0.4126000 
1 1 1    9   11   39 o   14.160   0.2092   14.010   0.3108   14.310   0.2799 -0.2943000 0.4183000 
1 1 1    9   11   40 o   5.8010   0.4939   5.9450   0.8902   5.6560   0.4282 0.2893000 0.9878000 
1 1 1    9   11   41 o   9.3280   0.3319   9.0190   0.5875   9.6370   0.3089 -0.6180000 0.6638000 
1 1 1    9   11   42 o   10.550   0.2318   10.550   0.3513   10.550   0.3025 0.2812000E-02 0.4636000 
1 1 1    9   11   43 o   5.8750   0.3344   5.9340   0.5118   5.8160   0.4305 0.1180000 0.6688000 
1 1 1    9   11   44 o   11.070   0.2133   11.070   0.3486   11.070   0.2461 0.7216000E-02 0.4267000 
1 1 1    9   11   45 o   16.840   0.2252   16.990   0.3105   16.690   0.3261 0.3003000 0.4503000 
1 1 1    9   11   46 o   3.0390   0.6438   2.5760   0.9228   3.5020   0.8981 -0.9258000 1.288000 
1 1 1    9   11   47 o   9.7240   0.2313  10.0000   0.3768   9.4470   0.2684 0.5538000 0.4626000 
1 1 1    9   11   48 o   5.7840   0.3231   6.0180   0.5186   5.5500   0.3856 0.4678000 0.6462000 
1 1 1    9   11   49 o   15.230   0.1971   15.230   0.3163   15.230   0.2353 0.7761000E-02 0.3942000 
1 1 1    9   11   50 o   9.9540   0.2280   9.9690   0.3726   9.9390   0.2629 0.2989000E-01 0.4560000 
1 1 1    9   11   51 o   2.3710   0.5677   3.0100   0.8910   1.7320   0.7037 1.277000 1.135000 
1 1 1    9   11   52 o   8.2060   0.2598   7.9860   0.4253   8.4270   0.2985 -0.4406000 0.5196000 
1 1 1    9   11   53 o   4.1440   0.4758   3.9760   0.8035   4.3110   0.5097 -0.3358000 0.9516000 
1 1 1    9   11   54 o   2.4090   0.5988   2.7580   0.9318   2.0600   0.7524 0.6975000 1.198000 
1 1 1    9   11   55 o   18.350   0.1998   18.060   0.3163   18.640   0.2441 -0.5723000 0.3996000 
1 1 1    9   11   56 o   7.2340   0.2435   6.9670   0.3399   7.5010   0.3488 -0.5338000 0.4870000 
1 1 1    9   11   57 o   15.640   0.1699   15.700   0.2340   15.580   0.2463 0.1209000 0.3397000 
1 1 1    9   11   58 f   10.970   0.1935   11.020   0.2686   10.920   0.2786 0.1019000 0.3870000 
1 1 1    9   11   59 o   7.4660   0.2438   7.4700   0.3322   7.4610   0.3570 0.8629000E-02 0.4877000 
1 1 1    9   11   60 o   13.580   0.1778   13.480   0.2439   13.690   0.2588 -0.2074000 0.3556000 
1 1 1    9   11   61 o   10.270   0.2028   10.200   0.2789   10.350   0.2946 -0.1477000 0.4057000 
1 1 1    9   11   62 o   14.330   0.1929   14.270   0.2844   14.390   0.2606 -0.1165000 0.3857000 
1 1 1    9   11   63 o   8.7730   0.2237   8.9060   0.3023   8.6400   0.3298 0.2662000 0.4474000 
1 1 1    9   11   64 o   20.390   0.1880   20.140   0.2453   20.630   0.2851 -0.4909000 0.3761000 
1 1 1    9   11   65 f   6.0980   0.3092   5.8750   0.4090   6.3210   0.4638 -0.4462000 0.6184000 
1 1 1    9   11   66 o   5.5530   0.3550   5.0450   0.5167   6.0610   0.4870 -1.016000 0.7100000 
1 1 1    9   11   67 o   9.9090   0.2917   9.5670   0.4803   10.250   0.3313 -0.6846000 0.5835000 
1 1 1    9   11   68 f   13.140   0.3380   12.600   0.6054   13.680   0.3008 -1.080000 0.6760000 
1 1 1    9   11   69 o   4.1970   0.7232   3.2990   1.2690   5.0940   0.6950 -1.794000 1.446000 
1 1 1    9   11   70 o   7.3360   0.3989   7.0790   0.6271   7.5930   0.4931 -0.5135000 0.7978000 
1 1 1    9   11   71 o   7.6170   0.3254   7.4610   0.4244   7.7730   0.4935 -0.3118000 0.6509000 
1 1 1    9   11   72 o   4.9160   0.5472   4.8880   0.5553   4.9450   0.9431 -0.5707000E-01 1.094000 
1 1 1    9   11   73 o   2.8500   0.6861   2.1820   0.8563   3.5180   1.0720 -1.336000 1.372000 
1 1 1    9   11   74 o   3.6490   0.6235   3.4530   0.7485   3.8440   0.9975 -0.3913000 1.247000 
1 1 1    9   11   75 o   8.2780   0.2539   8.1260   0.3393   8.4290   0.3777 -0.3029000 0.5078000 
1 1 1    9   11   76 o   3.2820   0.5477   3.2500   0.7391   3.3130   0.8085 -0.6301000E-01 1.095000 
1 1 1    9   11   77 o   1.9650   0.5472   2.4010   0.8298   1.5280   0.7136 0.8734000 1.094000 
1 1 1    9   11   78 o   5.3870   0.3593   5.3250   0.4629   5.4500   0.5498 -0.1248000 0.7187000 
1 1 1    9   11   79 o   1.4230   0.4712   1.5940   0.7162   1.2510   0.6124 0.3429000 0.9423000 
1 1 1    9   11   80 o   13.740   0.2007   13.660   0.2517   13.820   0.3125 -0.1651000 0.4013000 
1 1 1    9   11   81 o   6.3820   0.2974   6.4290   0.3996   6.3340   0.4406 0.9482000E-01 0.5949000 
1 1 1    9   11   82 f   5.2590   0.3409   5.2950   0.4479   5.2240   0.5141 0.7125000E-01 0.6818000 
1 1 1    9   11   83 o   7.8000   0.2405   7.9830   0.3229   7.6160   0.3566 0.3674000 0.4810000 
1 1 1    9   11   84 o   6.2260   0.2921   6.5190   0.3686   5.9330   0.4533 0.5861000 0.5843000 
1 1 1    9   11   85 o   4.5130   0.4213   4.3290   0.5208   4.6960   0.6624 -0.3676000 0.8427000 
1 1 1    9   11   86 o   5.7450   0.4479   5.5410   0.4067   5.9490   0.7980 -0.4074000 0.8957000 
1 1 1    9   11   87 o   3.7140   0.4748   3.4600   0.6855   3.9670   0.6570 -0.5069000 0.9495000 
1 1 1    9   11   88 o   2.6860   0.5628   2.1860   0.7861   3.1850   0.8057 -0.9988000 1.126000 
1 1 1    9   11   89 o   5.3670   0.3405   5.8490   0.4196   4.8850   0.5363 0.9644000 0.6809000 
1 1 1    9   11   90 o   4.2130   0.4463   4.8510   0.4878   3.5760   0.7476 1.275000 0.8927000 
1 1 1    9   11   91 o   2.8880   0.5686   2.8620   0.7740   2.9130   0.8332 -0.5090000E-01 1.137000 
1 1 1    9   11   92 o   2.8340   0.5687   2.8310   0.7623   2.8370   0.8440 -0.5540000E-02 1.137000 
1 1 1    9   11   93 o   2.5320   0.5291   3.3200   0.7505   1.7450   0.7461 1.575000 1.058000 
1 1 1    9   11   94 o   1.7610   0.5234   1.7310   0.7120   1.7900   0.7674 -0.5859000E-01 1.047000 
1 1 1    9   11   95 o   3.9760   0.4593   4.6190   0.4757   3.3340   0.7858 1.285000 0.9185000 
1 1 1    9   11   96 o   2.2800   0.5670   2.1560   0.7426   2.4050   0.8569 -0.2495000 1.134000 
1 1 1    9   11   97 o   5.2920   0.3236   5.2080   0.4026   5.3750   0.5067 -0.1671000 0.6472000 
1 1 1    9   11   98 o   3.4240   0.6058   3.4240   0.6058  ?   ?       ?      ? 
1 1 1    9   11   99 o   1.8980   0.7861   1.8980   0.7861  ?   ?       ?      ? 
1 1 1    9   11  100 o   2.6280   0.6042   1.7780   0.7767   3.4770   0.9256 -1.699000 1.208000 
1 1 1    9   11  101 o   2.4540   0.5656   2.2990   0.7353   2.6080   0.8595 -0.3089000 1.131000 
1 1 1    9   11  102 o   2.3960   0.5566   2.5230   0.7424   2.2680   0.8294 0.2546000 1.113000 
1 1 1    9   11  103 o   6.0580   0.3669   5.6110   0.5098   6.5050   0.5279 -0.8937000 0.7339000 
1 1 1    9   13    0 o   1.6920   0.7337   1.6920   0.7337   1.6920   0.7337 0.000000 0.000000 
1 1 1    9   13    1 o   17.790   0.1997   17.790   0.2799   17.780   0.2848 0.1294000E-01 0.3993000 
1 1 1    9   13    2 o   9.9010   0.2620   10.080   0.3170   9.7260   0.4172 0.3507000 0.5239000 
1 1 1    9   13    3 o   6.4520   0.4081   6.4520   0.4081  ?   ?       ?      ? 
1 1 1    9   13    4 o   9.4120   0.3248   9.4120   0.3248  ?   ?       ?      ? 
1 1 1    9   13    5 o   1.5670   0.7078   1.5670   0.7078  ?   ?       ?      ? 
1 1 1    9   13    6 o   18.300   0.2662   18.120   0.2831   18.470   0.4509 -0.3412000 0.5324000 
1 1 1    9   13    7 o   14.810   0.1992   15.080   0.2854   14.540   0.2779 0.5317000 0.3983000 
1 1 1    9   13    8 o   9.7530   0.2266   9.6220   0.3374   9.8830   0.3026 -0.2611000 0.4532000 
1 1 1    9   13    9 o   6.0540   0.3076   6.3310   0.4220   5.7780   0.4475 0.5526000 0.6151000 
1 1 1    9   13   10 f   8.4530   0.2471   8.5100   0.3515   8.3970   0.3473 0.1130000 0.4941000 
1 1 1    9   13   11 o   6.9460   0.2714   7.1200   0.4012   6.7720   0.3657 0.3476000 0.5429000 
1 1 1    9   13   12 o   14.960   0.1906   14.900   0.2605   15.030   0.2784 -0.1323000 0.3813000 
1 1 1    9   13   13 o   12.800   0.1945   12.860   0.2715   12.740   0.2786 0.1230000 0.3890000 
1 1 1    9   13   14 o   5.3980   0.3328   4.7970   0.5067   5.9980   0.4315 -1.201000 0.6655000 
1 1 1    9   13   15 o   10.690   0.2079   10.710   0.2936   10.680   0.2945 0.3050000E-01 0.4159000 
1 1 1    9   13   16 o   12.930   0.2076   12.750   0.3053   13.110   0.2813 -0.3602000 0.4151000 
1 1 1    9   13   17 o   7.4370   0.2704   7.3600   0.3908   7.5130   0.3737 -0.1535000 0.5407000 
1 1 1    9   13   18 o   6.9580   0.2543   7.1670   0.3540   6.7480   0.3652 0.4193000 0.5086000 
1 1 1    9   13   19 o   7.2620   0.2499   7.3960   0.3574   7.1280   0.3492 0.2689000 0.4997000 
1 1 1    9   13   20 o   3.7850   0.4839   3.5170   0.6579   4.0520   0.7097 -0.5346000 0.9677000 
1 1 1    9   13   21 o   9.5180   0.2478   9.5610   0.2998   9.4750   0.3947 0.8582000E-01 0.4956000 
1 1 1    9   13   22 o   11.820   0.2205   11.270   0.2811   12.360   0.3398 -1.096000 0.4411000 
1 1 1    9   13   23 o   5.1230   0.3707   5.3790   0.4723   4.8680   0.5715 0.5112000 0.7414000 
1 1 1    9   13   24 o   15.560   0.2145   15.550   0.2576   15.570   0.3430 -0.1715000E-01 0.4289000 
1 1 1    9   13   25 o   9.5750   0.2393   9.4050   0.3093   9.7450   0.3652 -0.3403000 0.4786000 
1 1 1    9   13   26 o   10.340   0.2344   10.030   0.3044   10.660   0.3565 -0.6253000 0.4687000 
1 1 1    9   13   27 o   11.150   0.2406   11.730   0.3601   10.560   0.3191 1.175000 0.4811000 
1 1 1    9   13   28 o   10.690   0.2443   10.600   0.3772   10.790   0.3108 -0.1897000 0.4887000 
1 1 1    9   13   29 o   7.0890   0.2739   7.3180   0.3721   6.8610   0.4021 0.4573000 0.5478000 
1 1 1    9   13   30 o   3.8400   0.6442   5.0080   0.5101   2.6710   1.1830 2.337000 1.288000 
1 1 1    9   13   31 f   23.380   0.3098   23.860   0.2647   22.900   0.5603 0.9579000 0.6197000 
1 1 1    9   13   32 o   13.870   0.2068   13.970   0.2789   13.770   0.3054 0.2023000 0.4136000 
1 1 1    9   13   33 o   10.380   0.2575   10.140   0.3925   10.630   0.3333 -0.4888000 0.5149000 
1 1 1    9   13   34 o   14.970   0.2274   15.270   0.3318   14.670   0.3111 0.5969000 0.4548000 
1 1 1    9   13   35 f   3.0200   0.6559   3.1520   0.9815   2.8880   0.8702 0.2643000 1.312000 
1 1 1    9   13   36 o   25.340   0.2118   25.320   0.2701   25.350   0.3264 -0.3000000E-01 0.4237000 
1 1 1    9   13   37 o   4.5270   0.4507   3.6540   0.7274   5.4000   0.5324 -1.746000 0.9014000 
1 1 1    9   13   38 f   24.480   0.3248   24.750   0.3373   24.200   0.5551 0.5491000 0.6495000 
1 1 1    9   13   39 o   16.680   0.3534   16.930   0.3297   16.430   0.6252 0.5000000 0.7068000 
1 1 1    9   13   40 o   6.1710   0.7321   7.2140   0.5164   5.1270   1.3700 2.086000 1.464000 
1 1 1    9   13   41 o   16.050   0.2316   15.880   0.3462   16.230   0.3078 -0.3519000 0.4632000 
1 1 1    9   13   42 o   14.020   0.2377   14.240   0.3561   13.790   0.3151 0.4445000 0.4755000 
1 1 1    9   13   43 o   4.5350   0.4913   4.9910   0.7089   4.0780   0.6804 0.9129000 0.9825000 
1 1 1    9   13   44 o   2.5320   0.6595   2.8810   1.0060   2.1820   0.8536 0.6987000 1.319000 
1 1 1    9   13   45 o   23.270   0.2355   23.610   0.3438   22.930   0.3220 0.6827000 0.4711000 
1 1 1    9   13   46 o   2.5000   0.6431   2.2280   0.9340   2.7720   0.8842 -0.5448000 1.286000 
1 1 1    9   13   47 o   16.250   0.2353   16.190   0.3477   16.310   0.3172 -0.1247000 0.4707000 
1 1 1    9   13   48 o   12.950   0.2555   12.670   0.3881   13.230   0.3323 -0.5529000 0.5110000 
1 1 1    9   13   49 f   14.980   0.2470   14.870   0.3648   15.090   0.3331 -0.2202000 0.4940000 
1 1 1    9   13   50 o   14.510   0.2617   14.730   0.3656   14.290   0.3747 0.4351000 0.5234000 
1 1 1    9   13   51 o   10.120   0.3075   9.9570   0.4457   10.290   0.4238 -0.3300000 0.6150000 
1 1 1    9   13   52 o   10.600   0.2709   10.540   0.4383   10.670   0.3185 -0.1279000 0.5418000 
1 1 1    9   13   53 o   4.6620   0.5216   4.7880   0.8447   4.5350   0.6120 0.2534000 1.043000 
1 1 1    9   13   54 o   11.350   0.2585   11.400   0.4224   11.300   0.2983 0.9856000E-01 0.5171000 
1 1 1    9   13   55 o   7.7970   0.3449   7.4800   0.5828   8.1140   0.3691 -0.6343000 0.6898000 
1 1 1    9   13   56 o   7.2980   0.3616   7.4090   0.5994   7.1870   0.4047 0.2227000 0.7232000 
1 1 1    9   13   57 o   10.300   0.2844   10.590   0.4671   10.020   0.3247 0.5694000 0.5689000 
1 1 1    9   13   58 o   8.0050   0.3454   7.4550   0.5899   8.5550   0.3594 -1.100000 0.6908000 
1 1 1    9   13   59 o   4.6130   0.6847   3.9480   1.2450   5.2780   0.5695 -1.331000 1.369000 
1 1 1    9   13   60 o   4.3250   0.6802   4.8450   1.1630   3.8050   0.7051 1.039000 1.360000 
1 1 1    9   13   61 o   9.3560   0.4090   8.8460   0.7439   9.8650   0.3401 -1.019000 0.8180000 
1 1 1    9   13   62 o   9.4230   0.4188   9.0560   0.7590   9.7890   0.3542 -0.7333000 0.8376000 
1 1 1    9   13   63 o   9.6950   0.2621   9.8560   0.3854   9.5340   0.3552 0.3222000 0.5241000 
1 1 1    9   13   64 o   3.3870   0.6562   3.3720   0.8896   3.4030   0.9650 -0.3063000E-01 1.312000 
1 1 1    9   13   65 o   2.4130   0.6438   2.3470   0.8695   2.4790   0.9497 -0.1317000 1.288000 
1 1 1    9   13   66 o   5.5460   0.5443   6.0250   0.7929   5.0670   0.7459 0.9586000 1.089000 
1 1 1    9   13   67 o   3.8280   0.7075   4.1820   1.1030   3.4750   0.8863 0.7065000 1.415000 
1 1 1    9   13   68 o   7.9460   0.3580   7.5990   0.4207   8.2940   0.5795 -0.6957000 0.7161000 
1 1 1    9   13   69 f   5.2510   0.4868   5.3470   0.5578   5.1550   0.7981 0.1921000 0.9737000 
1 1 1    9   13   70 f   6.2170   0.3435   6.5620   0.4476   5.8730   0.5211 0.6890000 0.6870000 
1 1 1    9   13   71 o   3.3110   0.5822   3.5860   0.7692   3.0350   0.8741 0.5509000 1.164000 
1 1 1    9   13   72 o   6.6640   0.3206   6.3030   0.4591   7.0250   0.4476 -0.7215000 0.6411000 
1 1 1    9   13   73 o   4.9420   0.4189   4.7690   0.5994   5.1150   0.5852 -0.3466000 0.8377000 
1 1 1    9   13   74 o   7.5710   0.2802   7.2540   0.3999   7.8870   0.3927 -0.6327000 0.5605000 
1 1 1    9   13   75 o   12.760   0.2104   13.050   0.2829   12.470   0.3116 0.5820000 0.4209000 
1 1 1    9   13   76 o   3.2520   0.5921   2.9880   0.8352   3.5160   0.8396 -0.5281000 1.184000 
1 1 1    9   13   77 o   3.0070   0.5757   3.6150   0.7374   2.3990   0.8843 1.217000 1.151000 
1 1 1    9   13   78 o   7.9040   0.2810   7.8500   0.3914   7.9580   0.4034 -0.1079000 0.5621000 
1 1 1    9   13   79 o   2.3970   0.5971   2.5930   0.8464   2.2010   0.8425 0.3922000 1.194000 
1 1 1    9   13   80 o   4.3580   0.4508   4.5260   0.5793   4.1890   0.6909 0.3367000 0.9016000 
1 1 1    9   13   81 o   2.9550   0.5967   2.4890   0.8593   3.4200   0.8280 -0.9310000 1.193000 
1 1 1    9   13   82 o   1.8710   0.5678   1.7320   0.7399   2.0090   0.8614 -0.2764000 1.136000 
1 1 1    9   13   83 o   2.1710   0.5842   2.2750   0.8134   2.0670   0.8388 0.2074000 1.168000 
1 1 1    9   13   84 o   10.420   0.2362   9.8020   0.3093   11.040   0.3572 -1.242000 0.4725000 
1 1 1    9   13   85 o   1.8070   0.5391   1.4600   0.6761   2.1530   0.8399 -0.6938000 1.078000 
1 1 1    9   13   86 o   4.2520   0.4269   4.6250   0.5510   3.8790   0.6522 0.7461000 0.8538000 
1 1 1    9   13   87 o   3.3390   0.5324   3.6340   0.6623   3.0450   0.8337 0.5884000 1.065000 
1 1 1    9   13   88 o   1.4300   0.4737   1.3870   0.6483   1.4730   0.6908 -0.8523000E-01 0.9474000 
1 1 1    9   13   89 o   3.0630   0.5547   2.4790   0.8444   3.6480   0.7194 -1.170000 1.109000 
1 1 1    9   13   90 o   1.7540   0.5475   1.5760   0.7196   1.9320   0.8255 -0.3564000 1.095000 
1 1 1    9   13   91 o   2.1390   0.5899   2.3360   0.8237   1.9420   0.8446 0.3943000 1.180000 
1 1 1    9   13   92 o   3.8720   0.5062   3.6520   0.6525   4.0920   0.7741 -0.4405000 1.012000 
1 1 1    9   13   93 o   1.7050   0.5248   1.6990   0.7300   1.7110   0.7543 -0.1178000E-01 1.050000 
1 1 1    9   13   94 o   2.8510   0.5266   3.9360   0.6209   1.7660   0.8507 2.170000 1.053000 
1 1 1    9   13   95 o   2.1810   0.6542   2.4260   0.9382   1.9360   0.9119 0.4903000 1.308000 
1 1 1    9   13   96 o   2.0500   0.6594   2.2990   1.0380   1.8010   0.8134 0.4984000 1.319000 
1 1 1    9   13   97 o   4.5970   0.6381   4.9140   1.0850   4.2810   0.6716 0.6329000 1.276000 
1 1 1    9   13   98 o   3.1130   0.5615   3.8200   0.7318   2.4060   0.8518 1.414000 1.123000 
1 1 1    9   13   99 o   1.6430   0.4951   1.9850   0.7624   1.3000   0.6318 0.6856000 0.9902000 
1 1 1    9   13  100 o   2.5110   0.5389   1.6340   0.7131   3.3880   0.8081 -1.754000 1.078000 
1 1 1    9   15    0 o   3.1010   0.8991   3.1010   0.8991   3.1010   0.8991 0.000000 0.000000 
1 1 1    9   15    1 o   21.350   0.2216   21.560   0.3134   21.130   0.3135 0.4333000 0.4433000 
1 1 1    9   15    2 o   6.9150   0.3400   6.3780   0.5102   7.4520   0.4497 -1.074000 0.6801000 
1 1 1    9   15    3 o   9.1060   0.2756   9.4050   0.3754   8.8070   0.4036 0.5976000 0.5512000 
1 1 1    9   15    4 o   10.810   0.2457   10.470   0.3552   11.150   0.3396 -0.6860000 0.4914000 
1 1 1    9   15    5 o   14.110   0.2279   14.160   0.3208   14.060   0.3238 0.9783000E-01 0.4559000 
1 1 1    9   15    6 o   4.0330   0.5480   4.6050   0.6646   3.4600   0.8716 1.145000 1.096000 
1 1 1    9   15    7 o   4.6470   0.4660   4.1170   0.7423   5.1760   0.5636 -1.058000 0.9320000 
1 1 1    9   15    8 o   10.880   0.2504   11.040   0.3547   10.730   0.3535 0.3158000 0.5007000 
1 1 1    9   15    9 o   5.1040   0.4440   4.7070   0.6911   5.5010   0.5578 -0.7944000 0.8881000 
1 1 1    9   15   10 o   18.900   0.2331   18.760   0.3528   19.050   0.3048 -0.2874000 0.4663000 
1 1 1    9   15   11 o   9.1820   0.3074   9.1620   0.4739   9.2010   0.3919 -0.3922000E-01 0.6149000 
1 1 1    9   15   12 o   16.370   0.2437   16.160   0.3774   16.570   0.3084 -0.4065000 0.4874000 
1 1 1    9   15   13 o   14.460   0.2476   14.480   0.3820   14.440   0.3152 0.4642000E-01 0.4953000 
1 1 1    9   15   14 o   12.680   0.2586   12.580   0.3986   12.790   0.3295 -0.2194000 0.5171000 
1 1 1    9   15   15 f   16.180   0.2458   16.330   0.3818   16.040   0.3096 0.2913000 0.4915000 
1 1 1    9   15   16 o   9.7910   0.2916   9.5990   0.4643   9.9820   0.3528 -0.3830000 0.5831000 
1 1 1    9   15   17 f   14.570   0.2166   14.320   0.3006   14.810   0.3118 -0.4901000 0.4331000 
1 1 1    9   15   18 o   15.960   0.2128   16.040   0.2943   15.890   0.3076 0.1546000 0.4257000 
1 1 1    9   15   19 o   23.170   0.2597   23.370   0.3235   22.980   0.4064 0.3884000 0.5195000 
1 1 1    9   15   20 o   11.110   0.2791   10.940   0.3816   11.280   0.4075 -0.3355000 0.5582000 
1 1 1    9   15   21 o   22.470   0.2479   22.480   0.2848   22.460   0.4058 0.2203000E-01 0.4957000 
1 1 1    9   15   22 o   8.6190   0.2976   8.4120   0.3862   8.8260   0.4528 -0.4140000 0.5951000 
1 1 1    9   15   23 o   24.640   0.2569   24.200   0.2868   25.070   0.4263 -0.8692000 0.5138000 
1 1 1    9   15   24 f   20.280   0.2468   20.360   0.2865   20.200   0.4020 0.1687000 0.4937000 
1 1 1    9   15   25 o   2.2080   0.6400   1.7950   0.8307   2.6200   0.9738 -0.8254000 1.280000 
1 1 1    9   15   26 o   5.2880   0.5653   4.3590   0.9421   6.2170   0.6249 -1.858000 1.131000 
1 1 1    9   15   27 o   16.500   0.2724   16.770   0.3710   16.240   0.3990 0.5297000 0.5449000 
1 1 1    9   15   28 o   6.2650   0.4044   5.8150   0.5360   6.7150   0.6057 -0.8999000 0.8088000 
1 1 1    9   15   29 o   13.100   0.2549   13.280   0.3186   12.920   0.3979 0.3612000 0.5098000 
1 1 1    9   15   30 o   4.7060   0.5237   4.3350   0.7573   5.0770   0.7235 -0.7424000 1.047000 
1 1 1    9   15   31 o   4.8260   0.8411   4.8260   0.8411  ?   ?       ?      ? 
1 1 1    9   15   32 o   7.1880   0.7142   6.7600   0.6199   7.6150   1.2870 -0.8544000 1.428000 
1 1 1    9   15   33 o   5.1020   0.7946   5.7940   0.5856   4.4090   1.4770 1.385000 1.589000 
1 1 1    9   15   34 o   4.2800   0.8066   4.8330   0.6799   3.7280   1.4630 1.105000 1.613000 
1 1 1    9   15   35 o   9.6830   0.2855   9.6990   0.3855   9.6680   0.4212 0.3138000E-01 0.5709000 
1 1 1    9   15   36 o   15.770   0.2326   15.660   0.3138   15.880   0.3435 -0.2155000 0.4652000 
1 1 1    9   15   37 o   2.8110   0.6522   3.2220   0.9281   2.4000   0.9165 0.8214000 1.304000 
1 1 1    9   15   38 o   8.1920   0.3146   8.1610   0.4418   8.2230   0.4480 -0.6118000E-01 0.6292000 
1 1 1    9   15   39 o   14.710   0.2372   14.690   0.3220   14.730   0.3483 -0.3791000E-01 0.4744000 
1 1 1    9   15   40 o   5.2010   0.6438   5.0620   1.1030   5.3390   0.6643 -0.2768000 1.288000 
1 1 1    9   15   41 o   18.180   0.3049   18.700   0.5009   17.650   0.3476 1.049000 0.6097000 
1 1 1    9   15   42 f   13.190   0.3395   13.280   0.5660   13.110   0.3752 0.1725000 0.6791000 
1 1 1    9   15   43 o   3.2460   0.7544   2.7650   1.1630   3.7260   0.9616 -0.9607000 1.509000 
1 1 1    9   15   44 o   5.2100   0.6911   4.8270   1.2120   5.5940   0.6648 -0.7677000 1.382000 
1 1 1    9   15   45 o   13.850   0.3407   13.600   0.5739   14.090   0.3673 -0.4836000 0.6814000 
1 1 1    9   15   46 o   14.740   0.2801   14.580   0.4288   14.900   0.3605 -0.3210000 0.5602000 
1 1 1    9   15   47 o   9.3930   0.3595   9.2710   0.5659   9.5160   0.4436 -0.2447000 0.7190000 
1 1 1    9   15   48 o   13.530   0.2935   13.780   0.4557   13.280   0.3701 0.5079000 0.5870000 
1 1 1    9   15   49 o   14.130   0.2934   14.050   0.4526   14.220   0.3736 -0.1673000 0.5869000 
1 1 1    9   15   50 o   8.3610   0.3896   8.4790   0.6159   8.2430   0.4774 0.2366000 0.7793000 
1 1 1    9   15   51 o   13.660   0.2955   13.450   0.4502   13.870   0.3830 -0.4257000 0.5911000 
1 1 1    9   15   52 o   10.120   0.3566   9.8230   0.5650   10.420   0.4353 -0.5989000 0.7132000 
1 1 1    9   15   53 o   13.280   0.3023   13.340   0.4640   13.220   0.3876 0.1217000 0.6046000 
1 1 1    9   15   54 o   6.6390   0.5140   6.1410   0.8517   7.1360   0.5755 -0.9942000 1.028000 
1 1 1    9   15   55 o   11.140   0.3343   11.340   0.5146   10.940   0.4270 0.4023000 0.6687000 
1 1 1    9   15   56 o   3.6010   0.7499   4.5630   1.1100   2.6400   1.0090 1.923000 1.500000 
1 1 1    9   15   57 o   6.3750   0.7036   6.7410   1.2360   6.0100   0.6729 0.7315000 1.407000 
1 1 1    9   15   58 o   2.9670   0.8380   3.2380   1.3430   2.6950   1.0030 0.5429000 1.676000 
1 1 1    9   15   59 o   3.6910   0.7832   3.7650   1.2010   3.6170   1.0060 0.1479000 1.566000 
1 1 1    9   15   60 o   10.190   0.3366   10.320   0.5621   10.050   0.3707 0.2649000 0.6733000 
1 1 1    9   15   61 o   3.6190   0.7446   3.6830   1.2200   3.5540   0.8536 0.1295000 1.489000 
1 1 1    9   15   62 o   4.4690   0.6746   6.1540   0.8608   2.7830   1.0390 3.371000 1.349000 
1 1 1    9   15   63 f   6.2560   0.5810   5.7130   0.9682   6.8000   0.6425 -1.086000 1.162000 
1 1 1    9   15   64 o   3.1540   0.7421   3.2680   1.1630   3.0390   0.9217 0.2289000 1.484000 
1 1 1    9   15   65 o   8.1010   0.4051   7.5850   0.7068   8.6180   0.3959 -1.033000 0.8102000 
1 1 1    9   15   66 o   5.1890   0.5523   5.7070   0.8846   4.6710   0.6617 1.036000 1.105000 
1 1 1    9   15   67 o   3.2610   0.6152   2.1290   0.9727   4.3930   0.7536 -2.263000 1.230000 
1 1 1    9   15   68 f   4.4820   0.6626   4.8570   1.0710   4.1060   0.7801 0.7508000 1.325000 
1 1 1    9   15   69 o   3.3410   0.7302   4.0330   1.1430   2.6490   0.9097 1.384000 1.460000 
1 1 1    9   15   70 o   2.3970   0.5866   1.6800   0.7619   3.1150   0.8922 -1.435000 1.173000 
1 1 1    9   15   71 o   3.9910   0.5409   3.7420   0.7975   4.2410   0.7308 -0.4988000 1.082000 
1 1 1    9   15   72 o   3.1560   0.5954   2.5610   0.8853   3.7510   0.7963 -1.190000 1.191000 
1 1 1    9   15   73 o   3.9430   0.5055   4.2130   0.6772   3.6720   0.7507 0.5412000 1.011000 
1 1 1    9   15   74 o   5.3080   0.3821   5.4320   0.5232   5.1850   0.5569 0.2473000 0.7641000 
1 1 1    9   15   75 o   3.1600   0.5833   3.4400   0.7943   2.8800   0.8544 0.5602000 1.167000 
1 1 1    9   15   76 o   3.1600   0.5931   3.2860   0.8087   3.0340   0.8679 0.2529000 1.186000 
1 1 1    9   15   77 o   5.2920   0.3885   5.5760   0.5028   5.0080   0.5923 0.5684000 0.7769000 
1 1 1    9   15   78 o   1.8940   0.5785   1.5820   0.7192   2.2070   0.9063 -0.6254000 1.157000 
1 1 1    9   15   79 o   2.8230   0.6360   2.3250   0.8483   3.3200   0.9478 -0.9955000 1.272000 
1 1 1    9   15   80 o   2.9740   0.5748   3.6540   0.7128   2.2930   0.9018 1.361000 1.150000 
1 1 1    9   15   81 o   2.1030   0.5841   2.3120   0.8171   1.8930   0.8349 0.4192000 1.168000 
1 1 1    9   15   82 o   5.6630   0.3599   5.1390   0.4832   6.1880   0.5334 -1.050000 0.7197000 
1 1 1    9   15   83 o   2.9090   0.5749   2.5150   0.8080   3.3030   0.8182 -0.7876000 1.150000 
1 1 1    9   15   84 o   3.1170   0.5658   3.6930   0.7554   2.5410   0.8426 1.151000 1.132000 
1 1 1    9   15   85 o   2.4300   0.5971   2.9830   0.8924   1.8760   0.7937 1.107000 1.194000 
1 1 1    9   15   86 o   2.7910   0.6142   2.7190   0.8919   2.8630   0.8448 -0.1432000 1.228000 
1 1 1    9   15   87 o   3.4010   0.5806   4.0020   0.7724   2.8010   0.8672 1.201000 1.161000 
1 1 1    9   15   88 o   2.1600   0.6034   2.2140   0.8654   2.1060   0.8409 0.1078000 1.207000 
1 1 1    9   15   89 o   3.2960   0.7967   2.3860   1.0430   4.2070   1.2040 -1.821000 1.593000 
1 1 1    9   15   90 o   2.2980   0.6443   2.8500   0.9740   1.7450   0.8437 1.105000 1.289000 
1 1 1    9   15   91 o   1.9670   0.6010   1.6490   0.7657   2.2850   0.9265 -0.6357000 1.202000 
1 1 1    9   15   92 o   3.2320   0.5539   2.8890   0.7899   3.5750   0.7767 -0.6856000 1.108000 
1 1 1    9   15   93 o   2.4760   0.5882   2.2870   0.8076   2.6660   0.8553 -0.3790000 1.176000 
1 1 1    9   15   94 o   2.2670   0.5867   2.4100   0.8163   2.1250   0.8428 0.2853000 1.173000 
1 1 1    9   15   95 o   3.2210   0.5645   3.0990   0.7727   3.3430   0.8231 -0.2439000 1.129000 
1 1 1    9   15   96 o   1.3640   0.4566   1.2500   0.6003   1.4770   0.6882 -0.2264000 0.9132000 
1 1 1    9   17    0 o   27.090   0.3564   27.090   0.3564   27.090   0.3564 0.000000 0.000000 
1 1 1    9   17    1 o   8.9470   0.3265   8.9740   0.4406   8.9210   0.4819 0.5267000E-01 0.6529000 
1 1 1    9   17    2 o   7.3630   0.3731   6.5830   0.5776   8.1430   0.4724 -1.559000 0.7462000 
1 1 1    9   17    3 o   7.8010   0.3635   7.7720   0.5094   7.8310   0.5186 -0.5966000E-01 0.7269000 
1 1 1    9   17    4 o   17.400   0.2411   17.430   0.3460   17.370   0.3359 0.6401000E-01 0.4823000 
1 1 1    9   17    5 f   16.720   0.2512   16.860   0.3615   16.590   0.3490 0.2718000 0.5025000 
1 1 1    9   17    6 o   17.480   0.2470   17.910   0.3562   17.040   0.3424 0.8763000 0.4941000 
1 1 1    9   17    7 o   7.4210   0.3744   7.5410   0.4963   7.3000   0.5607 0.2414000 0.7488000 
1 1 1    9   17    8 o   5.6340   0.4932   4.4510   0.8204   6.8170   0.5476 -2.367000 0.9864000 
1 1 1    9   17    9 o   14.870   0.2466   14.750   0.3225   15.000   0.3730 -0.2477000 0.4931000 
1 1 1    9   17   10 o   15.290   0.2456   15.000   0.3310   15.570   0.3630 -0.5751000 0.4912000 
1 1 1    9   17   11 o   9.9790   0.3015   9.4070   0.4348   10.550   0.4177 -1.144000 0.6029000 
1 1 1    9   17   12 o   14.310   0.2551   14.800   0.3427   13.810   0.3779 0.9896000 0.5101000 
1 1 1    9   17   13 o   18.220   0.2368   18.170   0.3243   18.260   0.3450 -0.8712000E-01 0.4736000 
1 1 1    9   17   14 o   8.9000   0.3532   8.8330   0.5459   8.9670   0.4485 -0.1335000 0.7065000 
1 1 1    9   17   15 o   12.050   0.2977   12.350   0.4474   11.740   0.3928 0.6074000 0.5954000 
1 1 1    9   17   16 f   17.410   0.2636   17.460   0.3943   17.360   0.3499 0.1030000 0.5272000 
1 1 1    9   17   17 o   10.120   0.3016   9.6410   0.4230   10.610   0.4301 -0.9674000 0.6033000 
1 1 1    9   17   18 o   8.3720   0.3675   8.1120   0.4732   8.6330   0.5624 -0.5208000 0.7350000 
1 1 1    9   17   19 o   14.980   0.2793   15.480   0.3314   14.470   0.4497 1.010000 0.5587000 
1 1 1    9   17   20 o   7.7170   0.4151   8.2240   0.4754   7.2090   0.6806 1.015000 0.8302000 
1 1 1    9   17   21 o   6.0560   0.6271   6.0560   0.6271  ?   ?       ?      ? 
1 1 1    9   17   22 o   6.1800   0.6875   6.1800   0.6875  ?   ?       ?      ? 
1 1 1    9   17   23 o   2.7780   1.0490   2.7780   1.0490  ?   ?       ?      ? 
1 1 1    9   17   24 o   3.6320   0.7150   3.5850   0.9534   3.6780   1.0660 -0.9241000E-01 1.430000 
1 1 1    9   17   25 f   11.030   0.3138   11.160   0.3898   10.890   0.4920 0.2651000 0.6276000 
1 1 1    9   17   26 o   5.7940   0.5148   5.8780   0.6607   5.7090   0.7896 0.1696000 1.030000 
1 1 1    9   17   27 o   17.400   0.2752   17.490   0.3350   17.300   0.4368 0.1937000 0.5504000 
1 1 1    9   17   28 o   15.400   0.2860   15.470   0.3576   15.320   0.4463 0.1541000 0.5719000 
1 1 1    9   17   29 o   9.5460   0.3594   9.0800   0.4851   10.010   0.5303 -0.9306000 0.7187000 
1 1 1    9   17   30 o   2.6950   0.6709   1.8980   0.8662   3.4920   1.0250 -1.594000 1.342000 
1 1 1    9   17   31 o   19.990   0.2534   20.550   0.3271   19.440   0.3870 1.109000 0.5067000 
1 1 1    9   17   32 o   9.5290   0.3566   9.9890   0.4637   9.0680   0.5419 0.9204000 0.7132000 
1 1 1    9   17   33 f   12.540   0.2916   12.610   0.3936   12.480   0.4303 0.1243000 0.5832000 
1 1 1    9   17   34 o   5.2380   0.5743   5.0120   0.8199   5.4650   0.8044 -0.4531000 1.149000 
1 1 1    9   17   35 o   2.6810   0.7610   2.5880   1.1010   2.7730   1.0510 -0.1842000 1.522000 
1 1 1    9   17   36 o   3.6740   0.7374   4.1330   1.0110   3.2160   1.0730 0.9180000 1.475000 
1 1 1    9   17   37 o   10.030   0.6018   10.550   0.4485   9.5140   1.1170 1.033000 1.204000 
1 1 1    9   17   38 o   18.770   0.4256   18.370   0.3428   19.160   0.7790 -0.7858000 0.8511000 
1 1 1    9   17   39 o   8.2630   0.3929   8.3300   0.5392   8.1970   0.5715 0.1324000 0.7857000 
1 1 1    9   17   40 f   5.1840   0.5986   5.2580   0.8321   5.1110   0.8608 0.1468000 1.197000 
1 1 1    9   17   41 o   4.5320   0.6849   4.3710   1.0160   4.6920   0.9185 -0.3212000 1.370000 
1 1 1    9   17   42 o   4.4570   0.6748   3.4770   1.0970   5.4370   0.7856 -1.960000 1.350000 
1 1 1    9   17   43 o   18.220   0.2932   18.250   0.4435   18.190   0.3837 0.5869000E-01 0.5864000 
1 1 1    9   17   44 o   5.7240   0.6578   6.5090   0.9042   4.9390   0.9558 1.571000 1.316000 
1 1 1    9   17   45 o   6.6430   0.5708   5.8330   0.9766   7.4520   0.5912 -1.619000 1.142000 
1 1 1    9   17   46 o   8.8190   0.4389   8.8950   0.6965   8.7430   0.5342 0.1521000 0.8777000 
1 1 1    9   17   47 o   5.6730   0.6721   4.2800   1.2010   7.0660   0.6041 -2.786000 1.344000 
1 1 1    9   17   48 o   7.8780   0.4718   7.5890   0.7522   8.1670   0.5697 -0.5775000 0.9436000 
1 1 1    9   17   49 o   9.9800   0.4060   9.3050   0.6669   10.660   0.4634 -1.351000 0.8120000 
1 1 1    9   17   50 o   5.1470   0.8425   4.9850   1.4610   5.3090   0.8397 -0.3247000 1.685000 
1 1 1    9   17   51 o   14.110   0.4068   13.370   0.7061   14.850   0.4044 -1.482000 0.8136000 
1 1 1    9   17   52 o   9.4200   0.4343   8.9160   0.6916   9.9250   0.5255 -1.009000 0.8686000 
1 1 1    9   17   53 o   5.4360   0.6698   5.0720   1.0860   5.8000   0.7851 -0.7286000 1.340000 
1 1 1    9   17   54 o   14.630   0.3022   14.510   0.4606   14.750   0.3913 -0.2323000 0.6044000 
1 1 1    9   17   55 f   2.7440   0.8441   2.3710   1.0530   3.1180   1.3200 -0.7470000 1.688000 
1 1 1    9   17   56 f   4.1570   0.9115   4.4070   1.1470   3.9070   1.4170 0.4998000 1.823000 
1 1 1    9   17   57 o   3.7170   0.9367   3.6890   1.1890   3.7460   1.4470 -0.5695000E-01 1.873000 
1 1 1    9   17   58 o   3.9100   0.7522   3.7790   1.1630   4.0420   0.9542 -0.2629000 1.504000 
1 1 1    9   17   59 o   4.7660   0.6554   5.6640   0.8966   3.8690   0.9562 1.795000 1.311000 
1 1 1    9   17   60 o   4.4500   0.6927   4.3600   1.0980   4.5400   0.8452 -0.1795000 1.385000 
1 1 1    9   17   61 o   12.410   0.4570   11.880   0.7708   12.930   0.4911 -1.050000 0.9140000 
1 1 1    9   17   62 o   4.0780   0.7134   4.4730   1.0410   3.6840   0.9761 0.7891000 1.427000 
1 1 1    9   17   63 o   8.1960   0.3887   8.2330   0.6112   8.1590   0.4805 0.7422000E-01 0.7775000 
1 1 1    9   17   64 o   2.9630   0.7426   3.0040   1.0770   2.9220   1.0220 0.8145000E-01 1.485000 
1 1 1    9   17   65 o   2.1630   0.6361   1.6510   0.8027   2.6740   0.9869 -1.023000 1.272000 
1 1 1    9   17   66 o   4.8470   0.5464   4.3540   0.9359   5.3400   0.5640 -0.9865000 1.093000 
1 1 1    9   17   67 o   2.5970   0.6759   2.5160   1.0180   2.6780   0.8896 -0.1623000 1.352000 
1 1 1    9   17   68 o   2.9990   0.6763   2.2610   0.9705   3.7360   0.9422 -1.475000 1.353000 
1 1 1    9   17   69 o   2.7630   0.6176   1.8000   0.8551   3.7270   0.8913 -1.927000 1.235000 
1 1 1    9   17   70 o   2.5680   0.7061   2.4340   1.0250   2.7020   0.9717 -0.2673000 1.412000 
1 1 1    9   17   71 o   2.6790   0.7235   3.0590   1.1040   2.3000   0.9349 0.7590000 1.447000 
1 1 1    9   17   72 o   3.6560   0.6573   3.3820   1.0880   3.9300   0.7381 -0.5489000 1.315000 
1 1 1    9   17   73 o   2.1510   0.6324   1.9940   0.9122   2.3080   0.8763 -0.3144000 1.265000 
1 1 1    9   17   74 o   2.9760   0.6926   3.5640   1.0530   2.3880   0.8995 1.176000 1.385000 
1 1 1    9   17   75 o   3.2990   0.7552   2.9560   1.1810   3.6420   0.9409 -0.6858000 1.510000 
1 1 1    9   17   76 o   3.4720   0.7300   3.2690   1.2020   3.6740   0.8290 -0.4049000 1.460000 
1 1 1    9   17   77 o   3.4080   0.5963   3.7270   0.8148   3.0890   0.8710 0.6385000 1.193000 
1 1 1    9   17   78 o   3.3230   0.5984   2.7530   0.9168   3.8920   0.7694 -1.139000 1.197000 
1 1 1    9   17   79 o   2.1320   0.5907   1.8100   0.7839   2.4550   0.8839 -0.6446000 1.181000 
1 1 1    9   17   80 o   2.4970   0.6278   2.4650   0.8841   2.5280   0.8915 -0.6301000E-01 1.256000 
1 1 1    9   17   81 o   3.4230   0.5953   2.5450   0.9443   4.3010   0.7249 -1.755000 1.191000 
1 1 1    9   17   82 o   4.2060   0.5419   3.6750   0.8993   4.7380   0.6048 -1.063000 1.084000 
1 1 1    9   17   83 f   2.6110   0.6566   2.7460   0.9533   2.4750   0.9031 0.2712000 1.313000 
1 1 1    9   17   84 o   2.4730   0.7010   2.7080   0.9490   2.2380   1.0320 0.4694000 1.402000 
1 1 1    9   17   85 o   1.9910   0.6231   1.9150   0.7783   2.0680   0.9732 -0.1527000 1.246000 
1 1 1    9   17   86 o   2.3760   0.5918   2.5870   0.8088   2.1660   0.8643 0.4209000 1.184000 
1 1 1    9   17   87 o   2.1710   0.5551   1.4750   0.6751   2.8670   0.8814 -1.392000 1.110000 
1 1 1    9   17   88 o   2.5420   0.5717   2.8750   0.7761   2.2100   0.8398 0.6651000 1.143000 
1 1 1    9   17   89 o   1.9480   0.5533   2.1130   0.7888   1.7830   0.7762 0.3308000 1.107000 
1 1 1    9   17   90 o   2.0070   0.5420   2.3580   0.7917   1.6560   0.7404 0.7025000 1.084000 
1 1 1    9   17   91 o   2.7300   0.5747   2.8840   0.7605   2.5760   0.8620 0.3076000 1.149000 
1 1 1    9   19    0 f   14.510   0.5219   14.510   0.5219   14.510   0.5219 0.000000 0.000000 
1 1 1    9   19    1 o   13.960   0.4012   14.180   0.5669   13.730   0.5679 0.4550000 0.8025000 
1 1 1    9   19    2 o   7.0470   0.6183   7.5990   0.8676   6.4950   0.8810 1.104000 1.237000 
1 1 1    9   19    3 o   5.0200   0.7889   5.6230   0.9120   4.4170   1.2880 1.206000 1.578000 
1 1 1    9   19    4 o   14.650   0.3145   14.550   0.4516   14.740   0.4377 -0.1891000 0.6290000 
1 1 1    9   19    5 o   6.5640   0.5111   6.7710   0.6928   6.3570   0.7517 0.4132000 1.022000 
1 1 1    9   19    6 o   20.330   0.2659   20.410   0.3536   20.250   0.3971 0.1597000 0.5318000 
1 1 1    9   19    7 o   11.530   0.4617   11.470   0.4461   11.600   0.8084 -0.1257000 0.9233000 
1 1 1    9   19    8 f   13.460   0.4711   13.730   0.5694   13.180   0.7508 0.5491000 0.9423000 
1 1 1    9   19    9 o   6.7930   0.6705   5.5210   0.8035   8.0650   1.0740 -2.544000 1.341000 
1 1 1    9   19   10 o   4.4830   0.9437   3.5780   1.0810   5.3870   1.5470 -1.809000 1.887000 
1 1 1    9   19   11 o   8.6200   0.4156   9.1140   0.5170   8.1260   0.6508 0.9881000 0.8311000 
1 1 1    9   19   12 f   8.2150   0.4391   8.5440   0.5746   7.8860   0.6642 0.6585000 0.8783000 
1 1 1    9   19   13 o   1.9990   0.6502   1.9150   0.8936   2.0830   0.9447 -0.1676000 1.300000 
1 1 1    9   19   14 o   5.9140   0.5644   6.4210   0.7122   5.4080   0.8757 1.013000 1.129000 
1 1 1    9   19   15 o   3.5670   0.7846   3.8280   1.1010   3.3050   1.1180 0.5224000 1.569000 
1 1 1    9   19   16 o   2.4220   0.7131   1.9760   0.9158   2.8680   1.0930 -0.8925000 1.426000 
1 1 1    9   19   17 o   4.6580   0.7333   4.6480   0.9660   4.6680   1.1040 -0.2012000E-01 1.467000 
1 1 1    9   19   18 o   9.2610   0.4062   8.6690   0.5337   9.8530   0.6125 -1.183000 0.8124000 
1 1 1    9   19   19 o   5.1060   0.6866   5.7360   0.7848   4.4760   1.1270 1.260000 1.373000 
1 1 1    9   19   20 o   7.6330   0.4815   8.0910   0.5855   7.1740   0.7645 0.9173000 0.9629000 
1 1 1    9   19   21 o   5.0420   0.7049   4.6220   0.9921   5.4630   1.0020 -0.8415000 1.410000 
1 1 1    9   19   22 o   10.420   0.3827   10.050   0.4840   10.780   0.5929 -0.7240000 0.7653000 
1 1 1    9   19   23 o   7.7540   0.4724   7.5180   0.6136   7.9900   0.7185 -0.4720000 0.9449000 
1 1 1    9   19   24 o   9.4110   0.4171   9.3050   0.5371   9.5160   0.6384 -0.2118000 0.8342000 
1 1 1    9   19   25 o   17.380   0.3248   17.520   0.4318   17.240   0.4853 0.2760000 0.6496000 
1 1 1    9   19   26 f   7.1540   0.5475   7.5140   0.7374   6.7930   0.8094 0.7214000 1.095000 
1 1 1    9   19   27 o   13.400   0.3338   13.030   0.4365   13.770   0.5050 -0.7493000 0.6675000 
1 1 1    9   19   28 o   2.7830   0.7877   2.6280   1.0750   2.9380   1.1510 -0.3099000 1.575000 
1 1 1    9   19   29 f   6.7720   0.5863   6.6350   0.7780   6.9100   0.8773 -0.2748000 1.173000 
1 1 1    9   19   30 o   3.9090   0.7763   3.0650   1.1230   4.7530   1.0720 -1.687000 1.553000 
1 1 1    9   19   31 o   8.6410   0.4200   8.4180   0.5797   8.8650   0.6080 -0.4464000 0.8401000 
1 1 1    9   19   32 o   4.4650   0.7178   3.4770   1.1240   5.4530   0.8927 -1.976000 1.436000 
1 1 1    9   19   33 o   8.7600   0.4096   8.7400   0.5548   8.7800   0.6027 -0.3957000E-01 0.8192000 
1 1 1    9   19   34 o   5.7770   0.5972   5.3200   0.8575   6.2340   0.8314 -0.9140000 1.194000 
1 1 1    9   19   35 o   8.0740   0.4677   8.3130   0.6234   7.8340   0.6974 0.4792000 0.9354000 
1 1 1    9   19   36 o   14.330   0.3059   13.930   0.4105   14.730   0.4535 -0.7986000 0.6117000 
1 1 1    9   19   37 o   4.0780   0.8023   3.6260   1.1750   4.5310   1.0930 -0.9048000 1.605000 
1 1 1    9   19   38 o   5.1480   0.6931   5.3800   0.9095   4.9170   1.0460 0.4621000 1.386000 
1 1 1    9   19   39 o   3.4260   0.8089   4.3910   1.2310   2.4610   1.0500 1.930000 1.618000 
1 1 1    9   19   40 o   11.360   0.3506   11.470   0.4688   11.240   0.5215 0.2341000 0.7012000 
1 1 1    9   19   41 o   5.1190   1.0430   4.2320   1.2100   6.0050   1.6990 -1.773000 2.086000 
1 1 1    9   19   42 o   5.1250   0.9449   5.5790   0.9116   4.6710   1.6550 0.9082000 1.890000 
1 1 1    9   19   43 f   5.1740   0.8384   6.1340   0.7621   4.2130   1.4940 1.922000 1.677000 
1 1 1    9   19   44 o   8.6690   0.5414   8.9120   0.4774   8.4260   0.9719 0.4858000 1.083000 
1 1 1    9   19   45 o   3.0230   0.7579   3.0070   1.0370   3.0380   1.1050 -0.3088000E-01 1.516000 
1 1 1    9   19   46 o   3.0010   0.7792   2.3090   1.0550   3.6930   1.1470 -1.385000 1.558000 
1 1 1    9   19   47 o   4.9190   0.9390   4.9310   1.1510   4.9060   1.4840 0.2500000E-01 1.878000 
1 1 1    9   19   48 o   3.0880   0.8900   2.4130   1.0640   3.7640   1.4270 -1.351000 1.780000 
1 1 1    9   19   49 o   5.4080   0.8230   6.9430   0.8106   3.8720   1.4330 3.072000 1.646000 
1 1 1    9   19   50 o   4.9060   0.6753   4.3650   1.1070   5.4460   0.7736 -1.081000 1.351000 
1 1 1    9   19   51 o   11.410   0.4961   11.410   0.4961  ?   ?       ?      ? 
1 1 1    9   19   52 o   4.8380   0.7567   4.0140   1.1770   5.6610   0.9513 -1.648000 1.513000 
1 1 1    9   19   53 o   9.5170   0.5734   9.5170   0.5734  ?   ?       ?      ? 
1 1 1    9   19   54 o   2.6960   0.7568   2.0660   0.9390   3.3260   1.1870 -1.259000 1.514000 
1 1 1    9   19   55 o   4.2540   0.7648   3.5780   1.0800   4.9300   1.0830 -1.352000 1.530000 
1 1 1    9   19   56 o   4.6730   0.6537   4.5970   0.9435   4.7500   0.9052 -0.1533000 1.307000 
1 1 1    9   19   57 o   1.5780   0.5376   1.7860   0.8316   1.3700   0.6815 0.4160000 1.075000 
1 1 1    9   19   58 f   3.8110   0.6923   4.3930   0.8906   3.2300   1.0600 1.163000 1.385000 
1 1 1    9   19   59 o   4.7910   0.6145   5.1040   0.7672   4.4780   0.9600 0.6261000 1.229000 
1 1 1    9   19   60 f   3.4160   0.7364   3.6620   1.0390   3.1690   1.0440 0.4934000 1.473000 
1 1 1    9   19   61 o   4.0990   0.7451   3.0790   1.2600   5.1200   0.7955 -2.041000 1.490000 
1 1 1    9   19   62 o   2.8480   0.8096   3.2780   1.2920   2.4180   0.9761 0.8596000 1.619000 
1 1 1    9   19   63 o   4.6150   0.7965   5.2560   1.2570   3.9740   0.9791 1.282000 1.593000 
1 1 1    9   19   64 o   3.4110   0.8408   3.9820   1.3440   2.8400   1.0110 1.143000 1.682000 
1 1 1    9   19   65 o   4.6930   0.6057   4.0650   0.9267   5.3200   0.7803 -1.255000 1.211000 
1 1 1    9   19   66 o   2.9020   0.7287   3.0890   1.0460   2.7160   1.0150 0.3728000 1.457000 
1 1 1    9   19   67 o   3.8610   0.6923   3.9200   0.9804   3.8030   0.9777 0.1167000 1.385000 
1 1 1    9   19   68 o   2.9680   0.7034   3.4100   1.0110   2.5260   0.9786 0.8840000 1.407000 
1 1 1    9   19   69 o   2.4440   0.6936   2.1480   0.9247   2.7390   1.0340 -0.5911000 1.387000 
1 1 1    9   19   70 o   2.4780   0.6558   1.8290   0.8407   3.1270   1.0070 -1.299000 1.312000 
1 1 1    9   19   71 o   2.6270   0.7006   2.4130   0.9616   2.8410   1.0190 -0.4283000 1.401000 
1 1 1    9   19   72 o   2.5750   0.7197   2.2080   0.9838   2.9430   1.0510 -0.7351000 1.439000 
1 1 1    9   19   73 o   3.0310   0.6893   2.7160   1.0670   3.3470   0.8730 -0.6310000 1.379000 
1 1 1    9   19   74 o   3.2520   0.6704   4.3590   1.0210   2.1440   0.8690 2.215000 1.341000 
1 1 1    9   19   75 o   1.7520   0.5582   1.6180   0.7599   1.8860   0.8180 -0.2677000 1.116000 
1 1 1    9   19   76 o   2.6120   0.6442   1.9280   0.8448   3.2960   0.9728 -1.368000 1.288000 
1 1 1    9   19   77 o   1.9620   0.6419   1.7890   0.8123   2.1340   0.9941 -0.3457000 1.284000 
1 1 1    9   19   78 f   2.5980   0.7240   2.7320   0.9660   2.4640   1.0790 0.2679000 1.448000 
1 1 1    9   19   79 o   2.5090   0.6032   3.4110   0.9334   1.6070   0.7642 1.804000 1.206000 
1 1 1    9   19   80 f   2.4520   0.6305   2.8680   0.9609   2.0370   0.8166 0.8314000 1.261000 
1 1 1    9   19   81 o   2.2030   0.6159   1.9680   0.8604   2.4390   0.8816 -0.4705000 1.232000 
1 1 1    9   19   82 o   2.4280   0.5463   1.4950   0.7118   3.3610   0.8290 -1.866000 1.093000 
1 1 1    9   19   83 o   3.6340   0.5072   3.4910   0.6596   3.7780   0.7707 -0.2869000 1.014000 
1 1 1    9   19   84 o   1.4030   0.4683   1.3180   0.6268   1.4880   0.6959 -0.1701000 0.9366000 
1 1 1    9   19   85 o   2.4120   0.5785   1.8350   0.7618   2.9890   0.8708 -1.153000 1.157000 
1 1 1    9   21    0 o   2.2740   1.0330   2.2740   1.0330   2.2740   1.0330 0.000000 0.000000 
1 1 1    9   21    1 o   7.2780   0.5519   7.1140   0.7651   7.4420   0.7955 -0.3284000 1.104000 
1 1 1    9   21    2 o   3.1800   0.8160   3.1550   1.1110   3.2050   1.1960 -0.5086000E-01 1.632000 
1 1 1    9   21    3 o   16.020   0.2993   15.680   0.4072   16.360   0.4386 -0.6804000 0.5985000 
1 1 1    9   21    4 o   5.9390   0.6278   5.4120   0.9112   6.4660   0.8638 -1.054000 1.256000 
1 1 1    9   21    5 o   6.8240   0.5519   6.3590   0.7385   7.2890   0.8203 -0.9301000 1.104000 
1 1 1    9   21    6 o   3.6750   0.8359   3.9690   1.1140   3.3800   1.2470 0.5890000 1.672000 
1 1 1    9   21    7 o   5.1460   0.7349   3.8020   1.1460   6.4900   0.9204 -2.687000 1.470000 
1 1 1    9   21    8 o   5.2710   0.7408   5.6250   0.9032   4.9170   1.1740 0.7071000 1.482000 
1 1 1    9   21    9 o   3.8290   0.8864   3.7950   1.3080   3.8630   1.1960 -0.6802000E-01 1.773000 
1 1 1    9   21   10 o   3.4460   0.8747   3.0820   1.2830   3.8100   1.1890 -0.7278000 1.749000 
1 1 1    9   21   11 o   2.9390   0.8562   3.1320   1.2830   2.7460   1.1340 0.3864000 1.712000 
1 1 1    9   21   12 o   6.8230   0.6836   6.3170   1.1340   7.3290   0.7638 -1.012000 1.367000 
1 1 1    9   21   13 o   5.1120   0.8000   6.4260   1.0380   3.7980   1.2180 2.628000 1.600000 
1 1 1    9   21   14 o   7.5640   0.5681   7.8460   0.8240   7.2820   0.7822 0.5635000 1.136000 
1 1 1    9   21   15 o   9.4030   0.5081   8.3140   0.8498   10.490   0.5574 -2.179000 1.016000 
1 1 1    9   21   16 o   6.9170   0.7320   7.3090   1.0080   6.5250   1.0620 0.7837000 1.464000 
1 1 1    9   21   17 o   7.3450   0.5905   6.7780   0.7852   7.9120   0.8820 -1.134000 1.181000 
1 1 1    9   21   18 o   9.9490   0.4524   10.030   0.5481   9.8680   0.7199 0.1616000 0.9048000 
1 1 1    9   21   19 o   9.4230   0.4671   8.5060   0.6292   10.340   0.6906 -1.834000 0.9342000 
1 1 1    9   21   20 o   3.7680   0.8565   4.2290   1.0870   3.3070   1.3230 0.9225000 1.713000 
1 1 1    9   21   21 o   9.7330   0.4684   9.7380   0.5264   9.7280   0.7748 0.9815000E-02 0.9367000 
1 1 1    9   21   22 o   4.8590   0.8254   4.0060   1.1180   5.7120   1.2150 -1.706000 1.651000 
1 1 1    9   21   23 f   6.3590   0.5981   6.5210   0.6657   6.1960   0.9939 0.3249000 1.196000 
1 1 1    9   21   24 o   3.2140   0.6991   4.2700   0.9682   2.1580   1.0090 2.113000 1.398000 
1 1 1    9   21   25 o   2.3160   0.7240   2.0380   0.9165   2.5940   1.1210 -0.5560000 1.448000 
1 1 1    9   21   26 o   4.6640   0.7063   3.1090   1.0490   6.2180   0.9456 -3.109000 1.413000 
1 1 1    9   21   27 o   3.4950   0.8013   2.2250   0.9638   4.7640   1.2800 -2.539000 1.603000 
1 1 1    9   21   28 o   3.5570   0.8268   3.5470   1.1100   3.5660   1.2250 -0.1897000E-01 1.654000 
1 1 1    9   21   29 o   2.7440   0.7889   2.9390   1.1290   2.5480   1.1020 0.3904000 1.578000 
1 1 1    9   21   30 o   4.9390   0.7255   3.7080   1.0670   6.1690   0.9828 -2.462000 1.451000 
1 1 1    9   21   31 o   3.8800   0.8346   4.2880   1.0680   3.4730   1.2820 0.8156000 1.669000 
1 1 1    9   21   32 o   2.9140   0.8012   3.0990   1.0950   2.7290   1.1690 0.3700000 1.602000 
1 1 1    9   21   33 o   3.4670   0.7707   2.7250   1.0590   4.2080   1.1200 -1.483000 1.541000 
1 1 1    9   21   34 o   4.4050   0.6751   3.9720   0.8772   4.8380   1.0260 -0.8656000 1.350000 
1 1 1    9   21   35 o   3.0840   0.7487   2.3540   0.9507   3.8130   1.1570 -1.459000 1.497000 
1 1 1    9   21   36 o   3.4570   0.7227   3.5720   0.9095   3.3420   1.1230 0.2293000 1.445000 
1 1 1    9   21   37 o   3.1450   0.7897   2.4800   0.9320   3.8090   1.2750 -1.329000 1.579000 
1 1 1    9   21   38 o   2.9350   0.7167   3.4440   0.9464   2.4250   1.0770 1.020000 1.433000 
1 1 1    9   21   39 o   4.7960   0.7201   4.5030   0.8028   5.0880   1.1960 -0.5857000 1.440000 
1 1 1    9   21   40 o   2.1940   0.6657   1.9170   0.8378   2.4710   1.0350 -0.5533000 1.331000 
1 1 1    9   21   41 o   3.8300   0.7005   3.6780   0.9155   3.9820   1.0610 -0.3038000 1.401000 
1 1 1    9   21   42 o   3.3560   0.6980   4.1430   0.9318   2.5700   1.0390 1.573000 1.396000 
1 1 1    9   21   43 o   2.4570   0.6632   3.2610   1.0610   1.6530   0.7965 1.609000 1.326000 
1 1 1    9   21   44 o   2.7180   0.6791   3.0950   0.9210   2.3420   0.9982 0.7530000 1.358000 
1 1 1    9   21   45 o   3.0000   0.7644   2.1030   0.8424   3.8960   1.2760 -1.794000 1.529000 
1 1 1    9   21   46 o   2.3990   0.6711   2.0680   0.8244   2.7310   1.0590 -0.6626000 1.342000 
1 1 1    9   21   47 o   5.0290   0.6245   5.1370   0.5552   4.9200   1.1190 0.2171000 1.249000 
1 1 1    9   21   48 o   2.9210   0.6929   2.5940   0.8677   3.2480   1.0810 -0.6535000 1.386000 
1 1 1    9   21   49 o   2.9750   0.6590   2.1190   0.8116   3.8310   1.0390 -1.712000 1.318000 
1 1 1    9   21   50 o   2.6180   0.6896   3.1140   1.0180   2.1220   0.9307 0.9925000 1.379000 
1 1 1    9   21   51 o   3.3630   0.7089   3.7270   0.9326   2.9980   1.0680 0.7285000 1.418000 
1 1 1    9   21   52 o   3.7520   0.6871   3.8190   0.9049   3.6850   1.0340 0.1342000 1.374000 
1 1 1    9   21   53 o   2.0900   0.6400   1.9110   0.8506   2.2690   0.9565 -0.3585000 1.280000 
1 1 1    9   21   54 o   2.9010   0.7123   3.2470   1.0040   2.5560   1.0100 0.6908000 1.425000 
1 1 1    9   21   55 o   3.1060   0.7037   3.5360   0.9816   2.6760   1.0090 0.8598000 1.407000 
1 1 1    9   21   56 o   5.4240   0.5180   5.4470   0.6958   5.4010   0.7676 0.4596000E-01 1.036000 
1 1 1    9   21   57 o   2.3280   0.6598   1.9740   0.8581   2.6810   1.0030 -0.7063000 1.320000 
1 1 1    9   21   58 o   3.4080   0.6815   2.9120   0.9884   3.9040   0.9386 -0.9925000 1.363000 
1 1 1    9   21   59 o   2.7100   0.6831   2.0580   0.8952   3.3620   1.0320 -1.304000 1.366000 
1 1 1    9   21   60 o   2.2560   0.6580   1.9130   0.8568   2.5980   0.9988 -0.6855000 1.316000 
1 1 1    9   21   61 o   2.4470   0.6596   2.9360   0.9769   1.9580   0.8866 0.9781000 1.319000 
1 1 1    9   21   62 o   3.1700   0.7119   3.1450   0.9848   3.1960   1.0280 -0.5095000E-01 1.424000 
1 1 1    9   21   63 o   2.4990   0.6805   2.7410   0.9729   2.2580   0.9516 0.4824000 1.361000 
1 1 1    9   21   64 o   3.0730   0.6708   2.2410   0.9143   3.9060   0.9819 -1.665000 1.342000 
1 1 1    9   21   65 o   2.5440   0.7105   2.6740   1.0440   2.4150   0.9638 0.2583000 1.421000 
1 1 1    9   21   66 o   3.3630   0.7132   2.7310   1.0360   3.9960   0.9806 -1.266000 1.426000 
1 1 1    9   21   67 f   3.0070   0.6866   2.9380   0.9476   3.0760   0.9938 -0.1372000 1.373000 
1 1 1    9   21   68 o   1.8670   0.5888   1.5770   0.7439   2.1570   0.9129 -0.5800000 1.178000 
1 1 1    9   21   69 o   2.0840   0.6093   2.5260   0.9358   1.6410   0.7806 0.8852000 1.219000 
1 1 1    9   21   70 o   2.5090   0.6583   3.0750   0.9439   1.9440   0.9178 1.131000 1.317000 
1 1 1    9   21   71 o   3.3110   0.7550   2.2850   0.9265   4.3360   1.1920 -2.051000 1.510000 
1 1 1    9   21   72 o   3.7300   0.6495   2.9610   0.9546   4.4990   0.8809 -1.538000 1.299000 
1 1 1    9   21   73 o   2.1630   0.6332   2.0920   0.8786   2.2350   0.9119 -0.1434000 1.266000 
1 1 1    9   21   74 o   3.1080   0.6744   3.1400   0.9501   3.0760   0.9575 0.6420000E-01 1.349000 
1 1 1    9   21   75 o   2.6920   0.6778   2.1940   0.9182   3.1900   0.9972 -0.9950000 1.356000 
1 1 1    9   21   76 o   2.2290   0.6498   1.9490   0.8660   2.5090   0.9690 -0.5601000 1.300000 
1 1 1    9   21   77 o   3.0400   0.6710   3.6140   0.9537   2.4670   0.9443 1.147000 1.342000 
1 1 1    9   21   78 o   2.4460   0.6723   2.4330   0.9519   2.4590   0.9496 -0.2630000E-01 1.345000 
1 1 1    9   23    0 o   4.6730   0.7562   4.6730   0.7562   4.6730   0.7562 0.000000 0.000000 
1 1 1    9   23    1 o   6.2980   0.3978   6.3730   0.5744   6.2230   0.5504 0.1508000 0.7956000 
1 1 1    9   23    2 o   2.1260   0.6443   2.0880   0.8975   2.1630   0.9246 -0.7432000E-01 1.289000 
1 1 1    9   23    3 o   2.1760   0.6441   2.3590   0.9315   1.9930   0.8897 0.3656000 1.288000 
1 1 1    9   23    4 o   3.0920   0.6853   3.5010   0.9298   2.6840   1.0070 0.8164000 1.371000 
1 1 1    9   23    5 o   7.4720   0.4196   7.5460   0.6329   7.3970   0.5512 0.1481000 0.8392000 
1 1 1    9   23    6 o   2.6240   0.6879   2.1690   0.9120   3.0780   1.0300 -0.9090000 1.376000 
1 1 1    9   23    7 o   5.7410   0.4545   5.2090   0.6663   6.2730   0.6183 -1.063000 0.9090000 
1 1 1    9   23    8 o   6.7040   0.3889   6.5290   0.5278   6.8800   0.5712 -0.3512000 0.7777000 
1 1 1    9   23    9 o   3.5570   0.6804   3.6220   0.9298   3.4910   0.9937 0.1304000 1.361000 
1 1 1    9   23   10 o   4.4260   0.5671   4.0080   0.8264   4.8440   0.7769 -0.8354000 1.134000 
1 1 1    9   23   11 o   3.6790   0.6320   4.2000   0.7808   3.1580   0.9940 1.042000 1.264000 
1 1 1    9   23   12 o   1.9240   0.5962   1.5840   0.7497   2.2630   0.9273 -0.6789000 1.192000 
1 1 1    9   23   13 o   2.5650   0.6722   2.8060   0.9378   2.3250   0.9632 0.4814000 1.344000 
1 1 1    9   23   14 o   9.3200   0.3903   8.2820   0.4289   10.360   0.6521 -2.075000 0.7805000 
1 1 1    9   23   15 o   2.0960   0.6713   1.9620   0.8488   2.2300   1.0400 -0.2676000 1.343000 
1 1 1    9   23   16 o   6.5910   0.5088   6.5910   0.5051   6.5900   0.8833 0.1105000E-02 1.018000 
1 1 1    9   23   17 o   5.7060   0.5976   5.1100   0.7686   6.3020   0.9153 -1.193000 1.195000 
1 1 1    9   23   18 o   4.5150   0.7375   4.3330   0.8916   4.6970   1.1750 -0.3639000 1.475000 
1 1 1    9   23   19 o   6.6290   0.5231   6.2620   0.6257   6.9960   0.8386 -0.7343000 1.046000 
1 1 1    9   23   20 o   4.1950   0.7969   3.3120   0.9845   5.0780   1.2530 -1.765000 1.594000 
1 1 1    9   23   21 o   6.2010   0.5061   6.2010   0.5061  ?   ?       ?      ? 
1 1 1    9   23   22 o   4.3770   0.7149   3.4950   0.8493   5.2590   1.1500 -1.764000 1.430000 
1 1 1    9   23   23 o   4.0950   0.7513   3.7570   0.7950   4.4340   1.2750 -0.6763000 1.503000 
1 1 1    9   23   24 o   6.6250   0.6293   6.0030   0.5340   7.2460   1.1400 -1.243000 1.259000 
1 1 1    9   23   25 o   2.2720   0.8925   2.2720   0.8925  ?   ?       ?      ? 
1 1 1    9   23   26 o   3.7790   0.7988   3.7790   0.7988  ?   ?       ?      ? 
1 1 1    9   23   27 o   4.5910   0.6459   4.5910   0.6459  ?   ?       ?      ? 
1 1 1    9   23   28 o   2.7670   0.7811   1.9020   0.8134   3.6320   1.3340 -1.730000 1.562000 
1 1 1    9   23   29 o   3.1480   0.7175   1.6420   0.7483   4.6550   1.2240 -3.013000 1.435000 
1 1 1    9   23   30 o   2.7570   0.7551   1.8860   0.8041   3.6280   1.2780 -1.742000 1.510000 
1 1 1    9   23   31 o   2.6920   0.7742   2.0930   0.8882   3.2900   1.2680 -1.197000 1.548000 
1 1 1    9   23   32 o   6.9450   0.5023   6.3670   0.5428   7.5240   0.8453 -1.157000 1.005000 
1 1 1    9   23   33 o   2.8860   0.7718   2.4440   0.9005   3.3270   1.2540 -0.8832000 1.544000 
1 1 1    9   23   34 o   4.0030   0.7076   2.5280   0.8658   5.4780   1.1190 -2.949000 1.415000 
1 1 1    9   23   35 o   3.3520   0.6770   3.2150   0.8146   3.4890   1.0810 -0.2744000 1.354000 
1 1 1    9   23   36 o   4.1030   0.5844   4.2630   0.6308   3.9440   0.9840 0.3193000 1.169000 
1 1 1    9   23   37 o   3.3500   0.6330   2.3720   0.8562   4.3280   0.9325 -1.956000 1.266000 
1 1 1    9   23   38 o   3.4530   0.6421   2.6770   0.8444   4.2290   0.9675 -1.552000 1.284000 
1 1 1    9   23   39 o   1.7280   0.5677   1.1860   0.5859   2.2700   0.9726 -1.084000 1.135000 
1 1 1    9   23   40 o   3.1250   0.6424   3.4280   0.7583   2.8220   1.0370 0.6065000 1.285000 
1 1 1    9   23   41 o   1.9360   0.6081   1.7070   0.7570   2.1660   0.9519 -0.4585000 1.216000 
1 1 1    9   23   42 o   3.2320   0.6703   3.0210   0.8295   3.4440   1.0530 -0.4227000 1.341000 
1 1 1    9   23   43 o   1.8800   0.5811   2.0090   0.8192   1.7510   0.8243 0.2581000 1.162000 
1 1 1    9   23   44 o   2.4390   0.6015   3.0360   0.8454   1.8430   0.8558 1.193000 1.203000 
1 1 1    9   23   45 o   1.7130   0.5586   1.6450   0.7443   1.7810   0.8332 -0.1367000 1.117000 
1 1 1    9   23   46 o   2.6940   0.6458   3.2540   0.9131   2.1340   0.9135 1.120000 1.292000 
1 1 1    9   23   47 o   1.8690   0.5919   1.9190   0.8305   1.8190   0.8435 0.9944000E-01 1.184000 
1 1 1    9   23   48 o   2.3760   0.7132   2.4480   0.9803   2.3030   1.0360 0.1454000 1.426000 
1 1 1    9   23   49 o   2.4600   0.6806   2.5660   0.8447   2.3540   1.0670 0.2127000 1.361000 
1 1 1    9   23   50 o   2.0430   0.6107   1.6340   0.7266   2.4520   0.9819 -0.8181000 1.221000 
1 1 1    9   23   51 o   3.1810   0.6441   2.9240   0.8254   3.4380   0.9889 -0.5140000 1.288000 
1 1 1    9   23   52 o   2.1880   0.6247   1.7520   0.7574   2.6250   0.9936 -0.8733000 1.249000 
1 1 1    9   23   53 o   2.5720   0.6862   2.4400   0.9487   2.7050   0.9917 -0.2644000 1.372000 
1 1 1    9   23   54 o   4.5960   0.7133   5.0670   1.0760   4.1250   0.9363 0.9419000 1.427000 
1 1 1    9   23   55 o   1.9700   0.6130   1.8520   0.8270   2.0890   0.9051 -0.2368000 1.226000 
1 1 1    9   23   56 o   1.7950   0.5915   1.6890   0.8067   1.9010   0.8652 -0.2122000 1.183000 
1 1 1    9   23   57 o   2.9480   0.7195   2.5530   1.0540   3.3430   0.9798 -0.7899000 1.439000 
1 1 1    9   23   58 o   3.1020   0.7415   3.7420   1.1160   2.4610   0.9770 1.281000 1.483000 
1 1 1    9   23   59 f   2.2990   0.6631   2.0360   0.8886   2.5630   0.9845 -0.5265000 1.326000 
1 1 1    9   23   60 o   4.0930   0.6188   4.5370   0.8056   3.6490   0.9396 0.8876000 1.238000 
1 1 1    9   23   61 o   2.5220   0.7415   1.8370   0.8345   3.2070   1.2260 -1.370000 1.483000 
1 1 1    9   23   62 o   3.0950   0.7484   3.2410   0.9533   2.9490   1.1540 0.2910000 1.497000 
1 1 1    9   23   63 o   3.3520   0.7654   3.5500   0.9318   3.1540   1.2150 0.3955000 1.531000 
1 1 1    9   23   64 o   2.9180   0.6495   3.6450   0.9062   2.1910   0.9306 1.454000 1.299000 
1 1 1    9   23   65 o   3.7350   0.6886   2.5940   0.9580   4.8760   0.9893 -2.282000 1.377000 
1 1 1    9   23   66 o   2.9980   0.6423   2.2090   0.9104   3.7860   0.9063 -1.577000 1.285000 
1 1 1    9   23   67 o   2.2680   0.6439   1.8770   0.8393   2.6590   0.9767 -0.7820000 1.288000 
1 1 1    9   23   68 o   1.9990   0.6305   2.0690   0.8808   1.9280   0.9024 0.1412000 1.261000 
1 1 1    9   23   69 o   2.7460   0.6859   3.4320   0.9956   2.0590   0.9436 1.373000 1.372000 
1 1 1    9   25    0 o   2.4490   0.9467   2.4490   0.9467   2.4490   0.9467 0.000000 0.000000 
1 1 1    9   25    1 o   2.4080   0.6389   2.8140   0.9371   2.0010   0.8686 0.8134000 1.278000 
1 1 1    9   25    2 f   1.4560   0.4965   1.3880   0.6760   1.5240   0.7273 -0.1356000 0.9929000 
1 1 1    9   25    3 o   2.5940   0.5879   1.7260   0.7610   3.4630   0.8963 -1.737000 1.176000 
1 1 1    9   25    4 o   1.9780   0.5534   2.4320   0.8539   1.5240   0.7043 0.9085000 1.107000 
1 1 1    9   25    5 o   1.6650   0.5220   1.8090   0.7777   1.5200   0.6965 0.2890000 1.044000 
1 1 1    9   25    6 o   1.8530   0.5680   1.5540   0.7090   2.1520   0.8876 -0.5981000 1.136000 
1 1 1    9   25    7 o   1.7980   0.5629   1.8240   0.7863   1.7710   0.8057 0.5340000E-01 1.126000 
1 1 1    9   25    8 o   1.7780   0.5994   1.2440   0.6108   2.3110   1.0320 -1.067000 1.199000 
1 1 1    9   25    9 o   2.1080   0.6519   1.9120   0.8034   2.3050   1.0270 -0.3924000 1.304000 
1 1 1    9   25   10 o   3.0730   0.7219   2.9770   0.8510   3.1680   1.1660 -0.1909000 1.444000 
1 1 1    9   25   11 o   2.6940   0.6323   3.2850   0.8141   2.1030   0.9678 1.182000 1.265000 
1 1 1    9   25   12 o   1.8740   0.7979   1.8740   0.7979  ?   ?       ?      ? 
1 1 1    9   25   13 o   4.2510   0.6637   4.6660   0.6021   3.8350   1.1830 0.8313000 1.327000 
1 1 1    9   25   14 f   1.7520   0.5786   1.2880   0.6275   2.2150   0.9722 -0.9262000 1.157000 
1 1 1    9   25   15 o   2.5800   0.6849   2.1340   0.8266   3.0250   1.0920 -0.8908000 1.370000 
1 1 1    9   25   16 o   2.3020   0.6458   2.4070   0.8600   2.1960   0.9636 0.2113000 1.292000 
1 1 1    9   25   17 o   2.3890   0.6928   1.7690   0.7677   3.0090   1.1540 -1.240000 1.386000 
1 1 1    9   25   18 o   2.6760   0.6816   1.9160   0.7986   3.4350   1.1050 -1.519000 1.363000 
1 1 1    9   25   19 o   3.8150   0.6662   3.4000   0.8044   4.2290   1.0620 -0.8291000 1.332000 
1 1 1    9   25   20 o   2.6770   0.6811   2.8570   0.8810   2.4960   1.0390 0.3616000 1.362000 
1 1 1    9   25   21 o   2.3160   0.6898   2.0010   0.8218   2.6310   1.1080 -0.6295000 1.380000 
1 1 1    9   25   22 o   3.3800   0.6894   3.5590   0.7856   3.2000   1.1330 0.3589000 1.379000 
1 1 1    9   25   23 o   2.9590   0.7216   2.6930   0.8915   3.2260   1.1350 -0.5325000 1.443000 
1 1 1    9   25   24 o   3.8070   0.7395   3.4370   0.8240   4.1780   1.2280 -0.7408000 1.479000 
1 1 1    9   25   25 o   2.8960   0.6327   3.5690   0.7752   2.2230   1.0000 1.345000 1.265000 
1 1 1    9   25   26 o   4.5420   0.6803   3.7410   0.9659   5.3430   0.9584 -1.602000 1.361000 
1 1 1    9   25   27 o   3.4060   0.6892   3.7430   0.7666   3.0700   1.1450 0.6727000 1.378000 
1 1 1    9   25   28 o   2.7180   0.7041   1.6940   0.7561   3.7430   1.1880 -2.050000 1.408000 
1 1 1    9   25   29 o   2.7310   0.7357   1.9110   0.8066   3.5510   1.2310 -1.639000 1.471000 
1 1 1    9   25   30 o   2.7300   0.6781   1.5180   0.7049   3.9420   1.1590 -2.424000 1.356000 
1 1 1    9   25   31 o   3.1820   0.7276   2.4870   0.8732   3.8770   1.1640 -1.390000 1.455000 
1 1 1    9   25   32 o   2.2690   0.6771   1.9570   0.8113   2.5810   1.0840 -0.6242000 1.354000 
1 1 1    9   25   33 o   2.7440   0.6783   3.0110   0.8313   2.4770   1.0720 0.5349000 1.357000 
1 1 1    9   25   34 o   2.4260   0.7078   2.3020   0.8998   2.5500   1.0930 -0.2474000 1.416000 
1 1 1    9   25   35 o   3.1590   0.7185   3.4270   0.8869   2.8920   1.1310 0.5351000 1.437000 
1 1 1    9   25   36 o   1.6760   0.5623   1.4860   0.6883   1.8660   0.8894 -0.3796000 1.125000 
1 1 1    9   25   37 o   3.1990   0.6430   2.9730   0.8291   3.4250   0.9830 -0.4528000 1.286000 
1 1 1    9   25   38 o   2.1710   0.5875   2.5600   0.8338   1.7820   0.8279 0.7781000 1.175000 
1 1 1    9   25   39 o   1.8050   0.5598   1.8930   0.7831   1.7160   0.8001 0.1774000 1.120000 
1 1 1    9   25   40 o   2.1110   0.6118   1.9150   0.7860   2.3070   0.9379 -0.3913000 1.224000 
1 1 1    9   25   41 f   2.3670   0.6274   1.7530   0.7562   2.9810   1.0010 -1.228000 1.255000 
1 1 1    9   25   42 o   2.8420   0.6180   1.9900   0.8055   3.6930   0.9376 -1.703000 1.236000 
1 1 1    9   25   43 o   2.8950   0.6392   3.0730   0.7962   2.7160   1.0000 0.3563000 1.278000 
1 1 1    9   25   44 o   3.0080   0.6744   2.6110   0.9531   3.4050   0.9545 -0.7937000 1.349000 
1 1 1    9   25   45 o   1.8270   0.5692   1.1740   0.5838   2.4800   0.9772 -1.305000 1.138000 
1 1 1    9   25   46 o   2.1760   0.5842   1.2670   0.6235   3.0840   0.9882 -1.817000 1.168000 
1 1 1    9   25   47 o   2.6210   0.6708   2.4070   0.8920   2.8340   1.0020 -0.4270000 1.342000 
1 1 1    9   25   48 o   1.9360   0.6220   1.5350   0.7052   2.3370   1.0250 -0.8022000 1.244000 
1 1 1    9   25   49 o   3.1220   0.6447   3.6280   0.7174   2.6150   1.0710 1.013000 1.289000 
1 1 1    9   25   50 o   2.2600   0.6564   1.3480   0.6500   3.1720   1.1410 -1.824000 1.313000 
1 1 1    9   25   51 o   2.3690   0.8673   2.3690   0.8673  ?   ?       ?      ? 
1 1 1    9   25   52 o   2.2950   0.8242   2.2950   0.8242  ?   ?       ?      ? 
1 1 1    9   25   53 o   3.6490   0.7677   2.4240   0.8201   4.8740   1.2980 -2.450000 1.535000 
1 1 1    9   25   54 o   2.1460   0.6116   1.5420   0.7071   2.7490   0.9981 -1.207000 1.223000 
1 1 1    9   25   55 o   1.6350   0.5357   1.4650   0.6826   1.8040   0.8257 -0.3389000 1.071000 
1 1 1    9   25   56 o   2.8520   0.6595   2.4360   0.8511   3.2690   1.0080 -0.8331000 1.319000 
1 1 1    9   25   57 o   2.0780   0.5959   1.5070   0.6951   2.6490   0.9682 -1.142000 1.192000 
1 1 1    9   25   58 o   1.9800   0.6102   1.6640   0.7801   2.2950   0.9386 -0.6305000 1.220000 
1 1 1    9   27    0 o   2.6360   0.8428   2.6360   0.8428   2.6360   0.8428 0.000000 0.000000 
1 1 1    9   27    1 o   2.4160   0.5769   1.8410   0.7842   2.9920   0.8463 -1.151000 1.154000 
1 1 1    9   27    2 o   2.7850   0.6165   2.7770   0.8520   2.7940   0.8912 -0.1729000E-01 1.233000 
1 1 1    9   27    3 o   2.6610   0.5497   3.4760   0.7605   1.8460   0.7939 1.630000 1.099000 
1 1 1    9   27    4 o   2.2920   0.5728   1.7810   0.7716   2.8030   0.8468 -1.022000 1.146000 
1 1 1    9   27    5 o   1.8580   0.5453   1.4770   0.6856   2.2380   0.8481 -0.7610000 1.091000 
1 1 1    9   27    6 o   2.0170   0.5560   2.5000   0.8504   1.5340   0.7164 0.9666000 1.112000 
1 1 1    9   27    7 o   2.0740   0.5737   1.8610   0.7889   2.2870   0.8331 -0.4259000 1.147000 
1 1 1    9   27    8 o   1.9460   0.5536   1.6450   0.7474   2.2470   0.8168 -0.6024000 1.107000 
1 1 1    9   27    9 o   2.0290   0.6008   1.9940   0.8135   2.0640   0.8843 -0.6972000E-01 1.202000 
1 1 1    9   27   10 o   2.0890   0.6457   1.7960   0.7684   2.3820   1.0380 -0.5861000 1.291000 
1 1 1    9   27   11 o   3.3780   0.6771   2.4840   0.8698   4.2720   1.0380 -1.787000 1.354000 
1 1 1    9   27   12 o   2.3740   0.6583   1.7190   0.7696   3.0290   1.0680 -1.310000 1.317000 
1 1 1    9   27   13 o   3.0080   0.7257   3.3480   0.9552   2.6690   1.0930 0.6791000 1.451000 
1 1 1    9   27   14 o   2.6980   0.7157   2.6420   0.9617   2.7540   1.0600 -0.1123000 1.431000 
1 1 1    9   27   15 o   2.4790   0.6980   2.4850   0.9612   2.4720   1.0120 0.1279000E-01 1.396000 
1 1 1    9   27   16 o   1.9680   0.6347   1.7380   0.7977   2.1990   0.9875 -0.4612000 1.269000 
1 1 1    9   27   17 o   2.2990   0.6619   1.6300   0.7618   2.9680   1.0830 -1.338000 1.324000 
1 1 1    9   27   18 o   2.0510   0.6306   2.2650   0.9044   1.8380   0.8792 0.4268000 1.261000 
1 1 1    9   27   19 o   1.7920   0.5901   1.3450   0.6634   2.2390   0.9762 -0.8934000 1.180000 
1 1 1    9   27   20 o   2.3450   0.6905   2.3670   0.9564   2.3220   0.9964 0.4560000E-01 1.381000 
1 1 1    9   27   21 o   2.2020   0.6807   1.7000   0.7920   2.7040   1.1070 -1.003000 1.361000 
1 1 1    9   27   22 o   2.0090   0.6366   1.8510   0.8325   2.1660   0.9633 -0.3143000 1.273000 
1 1 1    9   27   23 o   2.1450   0.6446   1.8090   0.7847   2.4820   1.0230 -0.6731000 1.289000 
1 1 1    9   27   24 o   2.7260   0.6898   2.0930   0.8246   3.3590   1.1060 -1.266000 1.380000 
1 1 1    9   27   25 o   1.4850   0.5137   1.2860   0.6250   1.6830   0.8153 -0.3969000 1.027000 
1 1 1    9   27   26 o   2.2750   0.6608   2.0820   0.8274   2.4680   1.0310 -0.3859000 1.322000 
1 1 1    9   27   27 o   1.8970   0.6079   1.7660   0.7771   2.0270   0.9352 -0.2614000 1.216000 
1 1 1    9   27   28 o   2.3920   0.6898   2.1440   0.8337   2.6390   1.0990 -0.4959000 1.380000 
1 1 1    9   27   29 o   2.0140   0.6265   1.2850   0.6204   2.7440   1.0890 -1.459000 1.253000 
1 1 1    9   27   30 o   2.6170   0.7084   2.4830   0.8613   2.7520   1.1250 -0.2694000 1.417000 
1 1 1    9   27   31 o   3.3840   0.6793   2.2190   0.8952   4.5490   1.0220 -2.330000 1.359000 
1 1 1    9   27   32 o   2.4940   0.7350   2.1320   0.9395   2.8570   1.1310 -0.7249000 1.470000 
1 1 1    9   27   33 o   1.7600   0.5934   1.5670   0.7650   1.9520   0.9074 -0.3856000 1.187000 
1 1 1    9   27   34 o   2.5830   0.7326   2.3610   0.9905   2.8040   1.0800 -0.4431000 1.465000 
1 1 1    9   27   35 o   2.0930   0.6685   1.8920   0.8830   2.2950   1.0040 -0.4039000 1.337000 
1 1 1    9   27   36 o   3.0150   0.6989   1.9950   0.8551   4.0340   1.1060 -2.038000 1.398000 
1 1 1    9   27   37 o   2.0400   0.6383   1.3400   0.6598   2.7400   1.0930 -1.400000 1.277000 
1 1 1    9   27   38 o   2.9240   0.7384   2.3710   0.9206   3.4760   1.1550 -1.106000 1.477000 
1 1 1    9   27   39 o   2.4080   0.6547   2.0910   0.8733   2.7260   0.9757 -0.6348000 1.309000 
1 1 1    9   27   40 o   2.9430   0.7678   2.3970   0.9645   3.4900   1.1950 -1.092000 1.536000 
1 1 1    9   27   41 o   2.1510   0.6624   1.7400   0.7603   2.5620   1.0850 -0.8217000 1.325000 
1 1 1    9   27   42 f   2.8790   0.7415   2.0920   0.8193   3.6670   1.2360 -1.575000 1.483000 
1 1 1    9   27   43 o   2.0050   0.5985   2.0210   0.8193   1.9900   0.8728 0.3118000E-01 1.197000 
1 1 1    9   29    0 o   1.2440   0.6090   1.2440   0.6090   1.2440   0.6090 0.000000 0.000000 
1 1 1    9   29    1 o   2.0390   0.5773   1.9510   0.8109   2.1270   0.8220 -0.1759000 1.155000 
1 1 1    9   29    2 o   1.7600   0.5405   1.5470   0.7105   1.9740   0.8148 -0.4271000 1.081000 
1 1 1    9   29    3 o   1.9330   0.5678   1.8150   0.7818   2.0510   0.8236 -0.2358000 1.136000 
1 1 1    9   29    4 o   2.7880   0.6053   2.9940   0.8526   2.5830   0.8596 0.4101000 1.211000 
1 1 1    9   29    5 o   2.1470   0.5755   2.5170   0.8504   1.7780   0.7758 0.7386000 1.151000 
1 1 1    9   29    6 o   2.2830   0.5976   2.1090   0.8271   2.4560   0.8629 -0.3476000 1.195000 
1 1 1    9   29    7 o   1.8060   0.5458   2.0800   0.8286   1.5310   0.7106 0.5496000 1.092000 
1 1 1    9   29    8 o   1.9630   0.5847   1.6580   0.7409   2.2690   0.9047 -0.6104000 1.169000 
1 1 1    9   29    9 o   2.4240   0.6071   1.7190   0.7592   3.1300   0.9476 -1.411000 1.214000 
1 1 1    9   29   10 o   1.9520   0.5906   1.6060   0.7346   2.2970   0.9250 -0.6905000 1.181000 
1 1 1    9   29   11 o   2.0650   0.6054   1.9520   0.8061   2.1780   0.9035 -0.2256000 1.211000 
1 1 1    9   29   12 o   2.2270   0.6008   2.5800   0.8536   1.8740   0.8456 0.7064000 1.202000 
1 1 1    9   29   13 o   2.6600   0.6636   2.9930   0.8737   2.3280   0.9990 0.6643000 1.327000 
1 1 1    9   29   14 o   2.3280   0.6797   1.6210   0.7338   3.0360   1.1440 -1.415000 1.359000 
1 1 1    9   29   15 o   2.9740   0.7038   2.7620   0.8518   3.1860   1.1210 -0.4240000 1.408000 
1 1 1    9   29   16 o   2.0530   0.6518   1.9590   0.8705   2.1460   0.9703 -0.1870000 1.304000 
1 1 1   10    0    0 o   15.750   0.1748   15.750   0.1748   15.750   0.1748 0.000000 0.000000 
1 1 1   10    0    1 o   17.650   0.1496   17.650   0.1496   17.650   0.1496 0.000000 0.000000 
1 1 1   10    0    2 o   14.420   0.1341   14.420   0.1341   14.420   0.1341 0.000000 0.000000 
1 1 1   10    0    3 o   3.6280   0.1981   3.6280   0.1981   3.6280   0.1981 0.000000 0.000000 
1 1 1   10    0    4 o   43.290   0.3839   43.290   0.3839   43.290   0.3839 0.000000 0.000000 
1 1 1   10    0    5 o   11.770   0.1282   11.770   0.1282   11.770   0.1282 0.000000 0.000000 
1 1 1   10    0    6 o   10.760   0.1238   10.760   0.1238   10.760   0.1238 0.000000 0.000000 
1 1 1   10    0    7 o   4.7330   0.1478   4.7330   0.1478   4.7330   0.1478 0.000000 0.000000 
1 1 1   10    0    8 o   4.2130   0.1607   4.2130   0.1607   4.2130   0.1607 0.000000 0.000000 
1 1 1   10    0    9 o   19.850   0.1627   19.850   0.1627   19.850   0.1627 0.000000 0.000000 
1 1 1   10    0   10 o   2.5780   0.2317   2.5780   0.2317   2.5780   0.2317 0.000000 0.000000 
1 1 1   10    0   11 o   5.3350   0.1797   5.3350   0.1797   5.3350   0.1797 0.000000 0.000000 
1 1 1   10    0   12 o   5.4230   0.1791   5.4230   0.1791   5.4230   0.1791 0.000000 0.000000 
1 1 1   10    0   13 o   5.1310   0.1470   5.1310   0.1470   5.1310   0.1470 0.000000 0.000000 
1 1 1   10    0   14 o   2.7710   0.3812   2.7710   0.3812   2.7710   0.3812 0.000000 0.000000 
1 1 1   10    0   15 o   23.070   0.2257   23.070   0.2257   23.070   0.2257 0.000000 0.000000 
1 1 1   10    0   16 o   14.650   0.1731   14.650   0.1731   14.650   0.1731 0.000000 0.000000 
1 1 1   10    0   17 o   13.060   0.1655   13.060   0.1655   13.060   0.1655 0.000000 0.000000 
1 1 1   10    0   18 o   2.4590   0.3481   2.4590   0.3481   2.4590   0.3481 0.000000 0.000000 
1 1 1   10    0   19 o   13.650   0.1701   13.650   0.1701   13.650   0.1701 0.000000 0.000000 
1 1 1   10    0   20 f   12.930   0.1682   12.930   0.1682   12.930   0.1682 0.000000 0.000000 
1 1 1   10    0   21 o   28.780   0.2704   28.780   0.2704   28.780   0.2704 0.000000 0.000000 
1 1 1   10    0   22 o   0.9387   0.4100   0.9387   0.4100   0.9387   0.4100 0.000000 0.000000 
1 1 1   10    0   23 o   16.060   0.1503   16.060   0.1503   16.060   0.1503 0.000000 0.000000 
1 1 1   10    0   24 o   12.390   0.1392   12.390   0.1392   12.390   0.1392 0.000000 0.000000 
1 1 1   10    0   25 o   6.6760   0.1903   6.6760   0.1903   6.6760   0.1903 0.000000 0.000000 
1 1 1   10    0   26 o   10.010   0.1672   10.010   0.1672   10.010   0.1672 0.000000 0.000000 
1 1 1   10    0   27 o   1.3180   0.4577   1.3180   0.4577   1.3180   0.4577 0.000000 0.000000 
1 1 1   10    0   28 o   5.3500   0.1664   5.3500   0.1664   5.3500   0.1664 0.000000 0.000000 
1 1 1   10    0   29 o   13.900   0.1822   13.900   0.1822   13.900   0.1822 0.000000 0.000000 
1 1 1   10    0   30 o   16.370   0.1820   16.370   0.1820   16.370   0.1820 0.000000 0.000000 
1 1 1   10    0   31 o   1.5730   0.4587   1.5730   0.4587   1.5730   0.4587 0.000000 0.000000 
1 1 1   10    0   32 o   12.910   0.1413   12.910   0.1413   12.910   0.1413 0.000000 0.000000 
1 1 1   10    0   33 f   8.5020   0.1412   8.5020   0.1412   8.5020   0.1412 0.000000 0.000000 
1 1 1   10    0   34 o   2.8510   0.2421   2.8510   0.2421   2.8510   0.2421 0.000000 0.000000 
1 1 1   10    0   35 o   11.010   0.1204   11.010   0.1204   11.010   0.1204 0.000000 0.000000 
1 1 1   10    0   36 o   2.7990   0.2572   2.7990   0.2572   2.7990   0.2572 0.000000 0.000000 
1 1 1   10    0   37 o   12.710   0.1397   12.710   0.1397   12.710   0.1397 0.000000 0.000000 
1 1 1   10    0   38 o   11.660   0.1233   11.660   0.1233   11.660   0.1233 0.000000 0.000000 
1 1 1   10    0   39 o   8.2350   0.1268   8.2350   0.1268   8.2350   0.1268 0.000000 0.000000 
1 1 1   10    0   40 o   7.6110   0.1475   7.6110   0.1475   7.6110   0.1475 0.000000 0.000000 
1 1 1   10    0   41 o   1.0220   0.4174   1.0220   0.4174   1.0220   0.4174 0.000000 0.000000 
1 1 1   10    0   42 o   8.1960   0.1328   8.1960   0.1328   8.1960   0.1328 0.000000 0.000000 
1 1 1   10    0   43 o   2.6850   0.2763   2.6850   0.2763   2.6850   0.2763 0.000000 0.000000 
1 1 1   10    0   44 o   7.9910   0.1366   7.9910   0.1366   7.9910   0.1366 0.000000 0.000000 
1 1 1   10    0   45 o   11.950   0.1314   11.950   0.1314   11.950   0.1314 0.000000 0.000000 
1 1 1   10    0   46 o   14.140   0.1501   14.140   0.1501   14.140   0.1501 0.000000 0.000000 
1 1 1   10    0   47 o   3.1740   0.2915   3.1740   0.2915   3.1740   0.2915 0.000000 0.000000 
1 1 1   10    0   48 o   13.890   0.1361   13.890   0.1361   13.890   0.1361 0.000000 0.000000 
1 1 1   10    0   49 o   1.5320   0.4872   1.5320   0.4872   1.5320   0.4872 0.000000 0.000000 
1 1 1   10    0   50 o   5.8950   0.1729   5.8950   0.1729   5.8950   0.1729 0.000000 0.000000 
1 1 1   10    0   51 o   16.030   0.1751   16.030   0.1751   16.030   0.1751 0.000000 0.000000 
1 1 1   10    0   52 o   9.3700   0.2322   9.3700   0.2322   9.3700   0.2322 0.000000 0.000000 
1 1 1   10    0   53 o   2.2450   0.6320   2.2450   0.6320   2.2450   0.6320 0.000000 0.000000 
1 1 1   10    0   54 o   9.4160   0.1492   9.4160   0.1492   9.4160   0.1492 0.000000 0.000000 
1 1 1   10    0   55 o   2.6070   0.3784   2.6070   0.3784   2.6070   0.3784 0.000000 0.000000 
1 1 1   10    0   56 o   1.3850   0.5364   1.3850   0.5364   1.3850   0.5364 0.000000 0.000000 
1 1 1   10    0   57 o   5.5480   0.2255   5.5480   0.2255   5.5480   0.2255 0.000000 0.000000 
1 1 1   10    0   58 o   8.8890   0.1806   8.8890   0.1806   8.8890   0.1806 0.000000 0.000000 
1 1 1   10    0   59 o   18.240   0.1553   18.240   0.1553   18.240   0.1553 0.000000 0.000000 
1 1 1   10    0   60 o   14.800   0.1510   14.800   0.1510   14.800   0.1510 0.000000 0.000000 
1 1 1   10    0   61 o   14.900   0.1519   14.900   0.1519   14.900   0.1519 0.000000 0.000000 
1 1 1   10    0   62 o   14.400   0.1521   14.400   0.1521   14.400   0.1521 0.000000 0.000000 
1 1 1   10    0   63 o   5.4000   0.2339   5.4000   0.2339   5.4000   0.2339 0.000000 0.000000 
1 1 1   10    0   64 o   6.7470   0.2035   6.7470   0.2035   6.7470   0.2035 0.000000 0.000000 
1 1 1   10    0   65 o   8.7780   0.1793   8.7780   0.1793   8.7780   0.1793 0.000000 0.000000 
1 1 1   10    0   66 o   8.1570   0.1897   8.1570   0.1897   8.1570   0.1897 0.000000 0.000000 
1 1 1   10    0   67 o   6.5820   0.2311   6.5820   0.2311   6.5820   0.2311 0.000000 0.000000 
1 1 1   10    0   68 o   6.6850   0.2269   6.6850   0.2269   6.6850   0.2269 0.000000 0.000000 
1 1 1   10    0   69 o   13.950   0.1660   13.950   0.1660   13.950   0.1660 0.000000 0.000000 
1 1 1   10    0   70 f   12.210   0.1705   12.210   0.1705   12.210   0.1705 0.000000 0.000000 
1 1 1   10    0   71 o   10.920   0.1810   10.920   0.1810   10.920   0.1810 0.000000 0.000000 
1 1 1   10    0   72 o   14.240   0.1711   14.240   0.1711   14.240   0.1711 0.000000 0.000000 
1 1 1   10    0   73 o   11.100   0.1865   11.100   0.1865   11.100   0.1865 0.000000 0.000000 
1 1 1   10    0   74 o   1.9600   0.6666   1.9600   0.6666   1.9600   0.6666 0.000000 0.000000 
1 1 1   10    0   75 o   6.3020   0.3038   6.3020   0.3038   6.3020   0.3038 0.000000 0.000000 
1 1 1   10    0   76 o   1.2830   0.5944   1.2830   0.5944   1.2830   0.5944 0.000000 0.000000 
1 1 1   10    0   77 o   11.670   0.1944   11.670   0.1944   11.670   0.1944 0.000000 0.000000 
1 1 1   10    0   78 o   5.1610   0.4004   5.1610   0.4004   5.1610   0.4004 0.000000 0.000000 
1 1 1   10    0   79 o   1.7710   0.7824   1.7710   0.7824   1.7710   0.7824 0.000000 0.000000 
1 1 1   10    0   80 o   6.8550   0.3722   6.8550   0.3722   6.8550   0.3722 0.000000 0.000000 
1 1 1   10    0   81 o   12.410   0.2562   12.410   0.2562   12.410   0.2562 0.000000 0.000000 
1 1 1   10    0   82 o   17.440   0.2594   17.440   0.2594   17.440   0.2594 0.000000 0.000000 
1 1 1   10    0   83 o   3.6410   0.7633   3.6410   0.7633   3.6410   0.7633 0.000000 0.000000 
1 1 1   10    0   84 o   7.5950   0.4552   7.5950   0.4552   7.5950   0.4552 0.000000 0.000000 
1 1 1   10    0   85 o   16.350   0.2386   16.350   0.2386   16.350   0.2386 0.000000 0.000000 
1 1 1   10    0   86 o   4.6580   0.4465   4.6580   0.4465   4.6580   0.4465 0.000000 0.000000 
1 1 1   10    0   87 o   11.830   0.2400   11.830   0.2400   11.830   0.2400 0.000000 0.000000 
1 1 1   10    0   88 o   2.6210   0.7233   2.6210   0.7233   2.6210   0.7233 0.000000 0.000000 
1 1 1   10    0   89 o   5.6920   0.3561   5.6920   0.3561   5.6920   0.3561 0.000000 0.000000 
1 1 1   10    0   90 o   1.5700   0.6868   1.5700   0.6868   1.5700   0.6868 0.000000 0.000000 
1 1 1   10    0   91 o   5.8590   0.3820   5.8590   0.3820   5.8590   0.3820 0.000000 0.000000 
1 1 1   10    0   92 o   1.9640   0.7582   1.9640   0.7582   1.9640   0.7582 0.000000 0.000000 
1 1 1   10    0   93 o   2.4850   0.7570   2.4850   0.7570   2.4850   0.7570 0.000000 0.000000 
1 1 1   10    0   94 o   1.7510   0.7107   1.7510   0.7107   1.7510   0.7107 0.000000 0.000000 
1 1 1   10    0   95 o   1.4890   0.6551   1.4890   0.6551   1.4890   0.6551 0.000000 0.000000 
1 1 1   10    0   96 o   1.8640   0.7274   1.8640   0.7274   1.8640   0.7274 0.000000 0.000000 
1 1 1   10    0   97 o   5.8440   0.3619   5.8440   0.3619   5.8440   0.3619 0.000000 0.000000 
1 1 1   10    0   98 o   6.9680   0.3170   6.9680   0.3170   6.9680   0.3170 0.000000 0.000000 
1 1 1   10    0   99 o   6.2340   0.3491   6.2340   0.3491   6.2340   0.3491 0.000000 0.000000 
1 1 1   10    0  100 o   1.6030   0.6842   1.6030   0.6842   1.6030   0.6842 0.000000 0.000000 
1 1 1   10    0  101 o   4.3820   0.5163   4.3820   0.5163   4.3820   0.5163 0.000000 0.000000 
1 1 1   10    0  102 o   1.4370   0.6681   1.4370   0.6681   1.4370   0.6681 0.000000 0.000000 
1 1 1   10    0  103 o   3.1530   0.7204   3.1530   0.7204   3.1530   0.7204 0.000000 0.000000 
1 1 1   10    0  104 o   6.2700   0.3740   6.2700   0.3740   6.2700   0.3740 0.000000 0.000000 
1 1 1   10    0  105 o   10.330   0.2512   10.330   0.2512   10.330   0.2512 0.000000 0.000000 
1 1 1   10    0  106 o   3.3090   0.7815   3.3090   0.7815   3.3090   0.7815 0.000000 0.000000 
1 1 1   10    0  107 o   4.2670   0.7366   4.2670   0.7366   4.2670   0.7366 0.000000 0.000000 
1 1 1   10    0  108 o   1.3110   0.6209   1.3110   0.6209   1.3110   0.6209 0.000000 0.000000 
1 1 1   10    0  109 o   2.0350   0.7353   2.0350   0.7353   2.0350   0.7353 0.000000 0.000000 
1 1 1   10    0  110 o   1.9690   0.7625   1.9690   0.7625   1.9690   0.7625 0.000000 0.000000 
1 1 1   10    2    0 o   3.8720   0.1525   3.8720   0.1525   3.8720   0.1525 0.000000 0.000000 
1 1 1   10    2    1 f   16.010   0.1130   16.030   0.1404   15.980   0.1770 0.4979000E-01 0.2260000 
1 1 1   10    2    2 o   5.8660   0.1646   5.8790   0.1400   5.8530   0.2979 0.2532000E-01 0.3292000 
1 1 1   10    2    3 o   28.340   0.1834   28.250   0.2555   28.420   0.2633 -0.1713000 0.3669000 
1 1 1   10    2    4 o   28.060   0.1817   28.310   0.2558   27.810   0.2579 0.4944000 0.3633000 
1 1 1   10    2    5 o   11.910   0.0927   11.940   0.1409   11.870   0.1206 0.7545000E-01 0.1855000 
1 1 1   10    2    6 o   22.430   0.1367   22.390   0.2096   22.470   0.1757 -0.8088000E-01 0.2734000 
1 1 1   10    2    7 o   13.960   0.1065   13.850   0.1519   14.080   0.1492 -0.2259000 0.2129000 
1 1 1   10    2    8 o   5.9430   0.0955   5.7900   0.1434   6.0960   0.1262 -0.3061000 0.1910000 
1 1 1   10    2    9 o   13.660   0.0985   13.720   0.1509   13.600   0.1265 0.1225000 0.1970000 
1 1 1   10    2   10 o   17.040   0.1119   16.970   0.1712   17.110   0.1441 -0.1470000 0.2238000 
1 1 1   10    2   11 o   16.020   0.1077   16.040   0.1657   16.000   0.1377 0.3690000E-01 0.2154000 
1 1 1   10    2   12 o   17.780   0.1065   17.590   0.1530   17.970   0.1481 -0.3756000 0.2130000 
1 1 1   10    2   13 o   18.340   0.1087   18.110   0.1559   18.580   0.1516 -0.4692000 0.2174000 
1 1 1   10    2   14 o   27.690   0.1670   27.420   0.2601   27.960   0.2096 -0.5382000 0.3340000 
1 1 1   10    2   15 o   9.0010   0.1548   8.9560   0.2905   9.0460   0.1070 -0.9000000E-01 0.3096000 
1 1 1   10    2   16 o   1.9610   0.3433   1.6230   0.6615   2.2980   0.1837 -0.6746000 0.6865000 
1 1 1   10    2   17 o   23.620   0.1619   23.810   0.2386   23.430   0.2188 0.3797000 0.3237000 
1 1 1   10    2   18 o   26.430   0.1770   26.430   0.2578   26.420   0.2426 0.4627000E-02 0.3540000 
1 1 1   10    2   19 o   13.890   0.1108   13.810   0.1823   13.980   0.1258 -0.1783000 0.2215000 
1 1 1   10    2   20 o   5.3150   0.1151   5.5000   0.2090   5.1310   0.0964 0.3694000 0.2301000 
1 1 1   10    2   21 o   9.0070   0.0924   9.1960   0.1552   8.8180   0.1004 0.3778000 0.1848000 
1 1 1   10    2   22 o   16.440   0.1082   16.280   0.1637   16.610   0.1415 -0.3274000 0.2164000 
1 1 1   10    2   23 o   16.200   0.1054   16.150   0.1644   16.260   0.1320 -0.1096000 0.2108000 
1 1 1   10    2   24 o   16.630   0.1551   16.550   0.1655   16.720   0.2625 -0.1707000 0.3103000 
1 1 1   10    2   25 o   8.4450   0.1441   8.0670   0.2247   8.8230   0.1805 -0.7564000 0.2882000 
1 1 1   10    2   26 o   12.540   0.1321   12.330   0.1993   12.760   0.1733 -0.4345000 0.2641000 
1 1 1   10    2   27 o   10.830   0.1503   10.700   0.1574   10.970   0.2561 -0.2672000 0.3006000 
1 1 1   10    2   28 o   9.3480   0.1277   9.4140   0.1877   9.2830   0.1731 0.1315000 0.2553000 
1 1 1   10    2   29 o   17.980   0.1433   18.020   0.2050   17.940   0.2004 0.7575000E-01 0.2866000 
1 1 1   10    2   30 o   3.8160   0.1530   3.7050   0.2865   3.9260   0.1074 -0.2211000 0.3059000 
1 1 1   10    2   31 o   10.570   0.1277   10.750   0.1563   10.390   0.2021 0.3571000 0.2555000 
1 1 1   10    2   32 o   3.9010   0.1557   3.7410   0.2905   4.0610   0.1122 -0.3197000 0.3114000 
1 1 1   10    2   33 o   9.0000   0.0974   8.9870   0.1652   9.0130   0.1031 -0.2594000E-01 0.1947000 
1 1 1   10    2   34 o   1.0490   0.2438   0.7475   0.3683   1.3500   0.3195 -0.6028000 0.4876000 
1 1 1   10    2   35 o   6.7670   0.0917   6.8530   0.1462   6.6810   0.1106 0.1720000 0.1833000 
1 1 1   10    2   36 o   6.7890   0.0912   7.0280   0.1434   6.5510   0.1128 0.4774000 0.1825000 
1 1 1   10    2   37 o   7.9210   0.0902   8.1200   0.1374   7.7220   0.1170 0.3979000 0.1805000 
1 1 1   10    2   38 o   10.200   0.0891   10.300   0.1310   10.100   0.1207 0.1999000 0.1781000 
1 1 1   10    2   39 o   17.400   0.1002   17.560   0.1439   17.240   0.1395 0.3178000 0.2004000 
1 1 1   10    2   40 o   10.590   0.0879   10.660   0.1307   10.510   0.1175 0.1454000 0.1757000 
1 1 1   10    2   41 o   3.1730   0.1639   3.1120   0.2640   3.2350   0.1943 -0.1231000 0.3278000 
1 1 1   10    2   42 o   4.7350   0.1320   4.9150   0.2136   4.5550   0.1551 0.3603000 0.2640000 
1 1 1   10    2   43 o   6.7410   0.1212   6.6200   0.2053   6.8620   0.1289 -0.2416000 0.2424000 
1 1 1   10    2   44 o   3.7940   0.1661   3.8650   0.2710   3.7220   0.1921 0.1426000 0.3322000 
1 1 1   10    2   45 o   3.0490   0.2111   2.9210   0.3567   3.1780   0.2258 -0.2572000 0.4222000 
1 1 1   10    2   46 o   21.740   0.1152   21.720   0.1633   21.760   0.1626 -0.3283000E-01 0.2304000 
1 1 1   10    2   47 o   12.110   0.0948   11.990   0.1367   12.220   0.1313 -0.2273000 0.1896000 
1 1 1   10    2   48 o   18.490   0.1067   18.440   0.1513   18.540   0.1506 -0.1005000 0.2135000 
1 1 1   10    2   49 o   11.190   0.0963   11.070   0.1389   11.320   0.1335 -0.2479000 0.1927000 
1 1 1   10    2   50 o   10.160   0.0974   9.9540   0.1401   10.360   0.1355 -0.4062000 0.1949000 
1 1 1   10    2   51 o   11.700   0.1155   11.520   0.1709   11.890   0.1553 -0.3686000 0.2309000 
1 1 1   10    2   52 o   19.520   0.1449   19.150   0.2263   19.900   0.1809 -0.7471000 0.2897000 
1 1 1   10    2   53 o   8.5950   0.1193   8.5770   0.1713   8.6130   0.1661 -0.3638000E-01 0.2386000 
1 1 1   10    2   54 o   4.7070   0.1554   4.7500   0.2238   4.6640   0.2156 0.8578000E-01 0.3108000 
1 1 1   10    2   55 o   21.380   0.1303   21.430   0.1662   21.320   0.2007 0.1055000 0.2606000 
1 1 1   10    2   56 o   17.140   0.1454   17.070   0.1677   17.210   0.2376 -0.1381000 0.2909000 
1 1 1   10    2   57 o   2.8520   0.3819   2.5640   0.4346   3.1400   0.6280 -0.5758000 0.7637000 
1 1 1   10    2   58 o   8.6430   0.1122   8.6140   0.1582   8.6720   0.1592 -0.5821000E-01 0.2245000 
1 1 1   10    2   59 o   6.5920   0.1309   6.6000   0.1897   6.5840   0.1803 0.1537000E-01 0.2617000 
1 1 1   10    2   60 o   3.7930   0.2112   3.7030   0.3114   3.8830   0.2852 -0.1801000 0.4223000 
1 1 1   10    2   61 o   14.310   0.1068   14.180   0.1515   14.440   0.1506 -0.2572000 0.2136000 
1 1 1   10    2   62 o   15.510   0.1093   15.370   0.1536   15.650   0.1555 -0.2802000 0.2186000 
1 1 1   10    2   63 o   10.670   0.1103   10.600   0.1554   10.750   0.1566 -0.1454000 0.2206000 
1 1 1   10    2   64 o   2.9060   0.3041   3.2510   0.3803   2.5610   0.4747 0.6896000 0.6082000 
1 1 1   10    2   65 o   1.8530   0.4059   1.9700   0.5681   1.7370   0.5799 0.2334000 0.8118000 
1 1 1   10    2   66 o   11.240   0.1154   11.300   0.1639   11.190   0.1625 0.1125000 0.2308000 
1 1 1   10    2   67 o   10.660   0.1212   10.710   0.1756   10.620   0.1671 0.8435000E-01 0.2424000 
1 1 1   10    2   68 o   13.600   0.1158   13.690   0.1651   13.520   0.1624 0.1638000 0.2316000 
1 1 1   10    2   69 o   9.5430   0.1303   9.7240   0.1862   9.3630   0.1823 0.3611000 0.2606000 
1 1 1   10    2   70 o   1.8970   0.4461   2.0270   0.6361   1.7670   0.6256 0.2598000 0.8922000 
1 1 1   10    2   71 o   22.120   0.1364   22.160   0.1823   22.080   0.2029 0.7960000E-01 0.2728000 
1 1 1   10    2   72 o   7.9290   0.1593   7.7140   0.2315   8.1440   0.2188 -0.4293000 0.3185000 
1 1 1   10    2   73 o   10.500   0.1365   10.570   0.1926   10.440   0.1936 0.1318000 0.2731000 
1 1 1   10    2   74 o   7.5410   0.1682   7.6040   0.2413   7.4770   0.2345 0.1271000 0.3365000 
1 1 1   10    2   75 f   10.420   0.1566   10.290   0.2456   10.560   0.1944 -0.2727000 0.3132000 
1 1 1   10    2   76 o   18.180   0.1418   18.280   0.2176   18.080   0.1819 0.1977000 0.2836000 
1 1 1   10    2   77 o   8.6880   0.1815   8.9110   0.2785   8.4650   0.2330 0.4463000 0.3631000 
1 1 1   10    2   78 o   9.5550   0.1996   9.3490   0.3242   9.7610   0.2330 -0.4114000 0.3992000 
1 1 1   10    2   79 o   11.100   0.1845   11.180   0.2909   11.020   0.2271 0.1586000 0.3691000 
1 1 1   10    2   80 o   9.7830   0.1759   9.8320   0.2709   9.7340   0.2243 0.9857000E-01 0.3517000 
1 1 1   10    2   81 o   8.1120   0.2190   8.3350   0.2604   7.8890   0.3522 0.4460000 0.4380000 
1 1 1   10    2   82 o   7.2800   0.2994   7.4100   0.3194   7.1490   0.5066 0.2608000 0.5989000 
1 1 1   10    2   83 o   7.5960   0.2865   7.3790   0.3244   7.8120   0.4723 -0.4330000 0.5730000 
1 1 1   10    2   84 o   2.8020   0.5434   2.9040   0.6761   2.7000   0.8510 0.2038000 1.087000 
1 1 1   10    2   85 o   3.3040   0.4472   4.1080   0.4685   2.5000   0.7620 1.608000 0.8944000 
1 1 1   10    2   86 o   7.9600   0.2055   8.2600   0.2640   7.6610   0.3150 0.5988000 0.4110000 
1 1 1   10    2   87 o   9.1030   0.2038   9.0190   0.3133   9.1880   0.2608 -0.1686000 0.4077000 
1 1 1   10    2   88 o   7.4870   0.2348   7.7830   0.3528   7.1920   0.3100 0.5910000 0.4696000 
1 1 1   10    2   89 o   8.3320   0.2152   8.1010   0.3274   8.5630   0.2795 -0.4612000 0.4305000 
1 1 1   10    2   90 o   9.0150   0.1819   8.9100   0.2611   9.1190   0.2532 -0.2087000 0.3637000 
1 1 1   10    2   91 o   9.5060   0.1943   9.4660   0.2945   9.5460   0.2535 -0.8019000E-01 0.3886000 
1 1 1   10    2   92 o   5.2710   0.2875   5.5530   0.3994   4.9900   0.4137 0.5636000 0.5750000 
1 1 1   10    2   93 o   5.5570   0.2747   5.7650   0.3809   5.3500   0.3959 0.4156000 0.5494000 
1 1 1   10    2   94 o   4.8010   0.3034   5.2420   0.4166   4.3600   0.4411 0.8829000 0.6067000 
1 1 1   10    2   95 o   1.3660   0.4445   1.4470   0.6547   1.2850   0.6015 0.1620000 0.8891000 
1 1 1   10    2   96 o   2.5740   0.5180   2.2940   0.7734   2.8550   0.6893 -0.5612000 1.036000 
1 1 1   10    2   97 o   6.8760   0.2278   7.4700   0.3107   6.2820   0.3332 1.188000 0.4556000 
1 1 1   10    2   98 o   2.6040   0.5198   2.9780   0.6927   2.2300   0.7751 0.7488000 1.040000 
1 1 1   10    2   99 o   1.6930   0.4908   1.3180   0.6146   2.0680   0.7653 -0.7504000 0.9816000 
1 1 1   10    2  100 o   4.0710   0.3459   3.9820   0.4992   4.1590   0.4791 -0.1768000 0.6919000 
1 1 1   10    2  101 o   2.2320   0.5049   2.5830   0.7254   1.8800   0.7025 0.7031000 1.010000 
1 1 1   10    2  102 o   2.2180   0.5329   2.1490   0.7802   2.2860   0.7261 -0.1371000 1.066000 
1 1 1   10    2  103 o   3.1750   0.5490   3.8070   0.7876   2.5440   0.7649 1.263000 1.098000 
1 1 1   10    2  104 o   9.0670   0.2478   9.0980   0.4122   9.0360   0.2751 0.6195000E-01 0.4955000 
1 1 1   10    2  105 o   3.9290   0.4138   4.7420   0.5141   3.1170   0.6485 1.625000 0.8276000 
1 1 1   10    2  106 o   2.6440   0.5199   3.2820   0.6633   2.0060   0.8008 1.277000 1.040000 
1 1 1   10    2  107 o   1.6560   0.5153   1.6740   0.7317   1.6390   0.7256 0.3427000E-01 1.031000 
1 1 1   10    2  108 o   2.2130   0.5349   2.8120   0.7875   1.6140   0.7242 1.198000 1.070000 
1 1 1   10    2  109 o   2.6850   0.5675   2.8110   0.7720   2.5590   0.8320 0.2520000 1.135000 
1 1 1   10    2  110 o   1.7630   0.4707   2.3470   0.7523   1.1790   0.5658 1.168000 0.9413000 
1 1 1   10    4    0 o   8.3660   0.1342   8.3660   0.1342   8.3660   0.1342 0.000000 0.000000 
1 1 1   10    4    1 f   7.7730   0.1179   7.9830   0.1321   7.5640   0.1953 0.4188000 0.2358000 
1 1 1   10    4    2 o   12.260   0.1426   12.260   0.1426  ?   ?       ?      ? 
1 1 1   10    4    3 o   20.300   0.1940   20.300   0.1940  ?   ?       ?      ? 
1 1 1   10    4    4 o   13.090   0.1050   13.010   0.1468   13.170   0.1500 -0.1528000 0.2099000 
1 1 1   10    4    5 o   8.5100   0.0940   8.5070   0.1324   8.5120   0.1336 -0.4830000E-02 0.1881000 
1 1 1   10    4    6 o   16.170   0.1177   16.300   0.1674   16.040   0.1656 0.2568000 0.2355000 
1 1 1   10    4    7 o   9.8860   0.1215   9.9130   0.1341   9.8600   0.2026 0.5259000E-01 0.2430000 
1 1 1   10    4    8 o   22.760   0.1507   22.960   0.2144   22.550   0.2119 0.4182000 0.3014000 
1 1 1   10    4    9 o   16.360   0.1182   16.350   0.1659   16.370   0.1684 -0.2413000E-01 0.2364000 
1 1 1   10    4   10 o   2.8730   0.1485   2.6020   0.2285   3.1440   0.1898 -0.5420000 0.2971000 
1 1 1   10    4   11 o   6.0910   0.0935   6.0240   0.1308   6.1580   0.1336 -0.1336000 0.1870000 
1 1 1   10    4   12 o   12.660   0.0966   12.640   0.1415   12.690   0.1317 -0.4406000E-01 0.1933000 
1 1 1   10    4   13 o   7.0540   0.0900   7.1720   0.1256   6.9350   0.1289 0.2368000 0.1800000 
1 1 1   10    4   14 o   19.160   0.1587   18.900   0.2446   19.420   0.2023 -0.5177000 0.3174000 
1 1 1   10    4   15 o   11.940   0.1051   11.910   0.1378   11.970   0.1588 -0.6219000E-01 0.2103000 
1 1 1   10    4   16 o   14.840   0.1044   14.590   0.1521   15.090   0.1430 -0.4951000 0.2087000 
1 1 1   10    4   17 o   19.210   0.1236   19.290   0.1866   19.120   0.1622 0.1740000 0.2473000 
1 1 1   10    4   18 o   0.9868   0.2747   0.8841   0.3549   1.0890   0.4193 -0.2052000 0.5493000 
1 1 1   10    4   19 o   28.870   0.2229   29.100   0.3605   28.630   0.2623 0.4766000 0.4458000 
1 1 1   10    4   20 o   17.380   0.1250   17.410   0.1726   17.360   0.1807 0.4711000E-01 0.2499000 
1 1 1   10    4   21 o   12.510   0.1198   12.430   0.1360   12.580   0.1971 -0.1565000 0.2395000 
1 1 1   10    4   22 o   16.250   0.1512   16.240   0.2622   16.250   0.1505 -0.1091000E-01 0.3024000 
1 1 1   10    4   23 o   8.0450   0.1577   7.9780   0.2527   8.1130   0.1886 -0.1348000 0.3153000 
1 1 1   10    4   24 o   3.3690   0.3999   3.2300   0.7364   3.5080   0.3121 -0.2782000 0.7998000 
1 1 1   10    4   25 o   5.1700   0.2520  ?   ?    5.1700   0.2520      ?      ? 
1 1 1   10    4   26 o   3.7530   0.2317   3.9580   0.3400   3.5480   0.3149 0.4108000 0.4634000 
1 1 1   10    4   27 o   3.2150   0.2477   3.0840   0.3662   3.3460   0.3337 -0.2624000 0.4955000 
1 1 1   10    4   28 o   15.220   0.1726   15.120   0.1759   15.310   0.2971 -0.1925000 0.3452000 
1 1 1   10    4   29 o   19.660   0.1889   19.350   0.1900   19.960   0.3265 -0.6075000 0.3778000 
1 1 1   10    4   30 o   7.7520   0.1677   7.6300   0.1967   7.8730   0.2716 -0.2425000 0.3354000 
1 1 1   10    4   31 o   6.1760   0.1515   6.0760   0.2219   6.2750   0.2065 -0.1991000 0.3031000 
1 1 1   10    4   32 o   13.170   0.1233   13.240   0.1787   13.100   0.1699 0.1418000 0.2466000 
1 1 1   10    4   33 o   10.360   0.1275   10.580   0.1836   10.150   0.1770 0.4351000 0.2550000 
1 1 1   10    4   34 o   3.6980   0.2336   3.7830   0.3314   3.6140   0.3292 0.1697000 0.4672000 
1 1 1   10    4   35 o   14.230   0.1266   14.150   0.1811   14.310   0.1771 -0.1531000 0.2533000 
1 1 1   10    4   36 o   8.3310   0.1393   8.3340   0.2023   8.3270   0.1915 0.6587000E-02 0.2786000 
1 1 1   10    4   37 o   6.6980   0.1242   6.6990   0.1202   6.6980   0.2173 0.9155000E-03 0.2484000 
1 1 1   10    4   38 o   11.800   0.1078   11.610   0.1248   11.990   0.1759 -0.3860000 0.2157000 
1 1 1   10    4   39 f   2.5620   0.2868   2.6550   0.2251   2.4700   0.5275 0.1849000 0.5735000 
1 1 1   10    4   40 o   15.360   0.1131   15.220   0.1363   15.500   0.1805 -0.2811000 0.2262000 
1 1 1   10    4   41 o   12.540   0.1107   12.500   0.1290   12.580   0.1799 -0.8207000E-01 0.2214000 
1 1 1   10    4   42 o   15.830   0.1161   15.660   0.1403   16.000   0.1849 -0.3332000 0.2322000 
1 1 1   10    4   43 o   8.0650   0.1227   8.2320   0.1315   7.8970   0.2072 0.3349000 0.2454000 
1 1 1   10    4   44 o   3.7310   0.1572   3.7280   0.2076   3.7330   0.2362 -0.4859000E-02 0.3144000 
1 1 1   10    4   45 o   3.2650   0.1861   3.0160   0.2620   3.5140   0.2643 -0.4981000 0.3721000 
1 1 1   10    4   46 o   12.330   0.0983   12.280   0.1360   12.390   0.1419 -0.1091000 0.1966000 
1 1 1   10    4   47 o   5.8690   0.1234   5.9050   0.1645   5.8330   0.1841 0.7212000E-01 0.2469000 
1 1 1   10    4   48 o   5.7940   0.1261   5.8370   0.1709   5.7500   0.1854 0.8742000E-01 0.2521000 
1 1 1   10    4   49 o   9.6920   0.1104   9.6870   0.1412   9.6980   0.1697 -0.1149000E-01 0.2208000 
1 1 1   10    4   50 o   5.0060   0.1602   4.9590   0.2129   5.0540   0.2395 -0.9457000E-01 0.3204000 
1 1 1   10    4   51 o   10.560   0.1157   10.520   0.1575   10.610   0.1695 -0.8570000E-01 0.2314000 
1 1 1   10    4   52 o   14.410   0.1414   14.270   0.2390   14.550   0.1510 -0.2791000 0.2827000 
1 1 1   10    4   53 o   5.1910   0.1855   5.3620   0.2965   5.0200   0.2229 0.3421000 0.3709000 
1 1 1   10    4   54 o   10.060   0.1414   10.250   0.2354   9.8690   0.1568 0.3786000 0.2828000 
1 1 1   10    4   55 o   13.310   0.1187   13.350   0.1603   13.280   0.1752 0.7316000E-01 0.2374000 
1 1 1   10    4   56 o   12.450   0.1178   12.600   0.1591   12.300   0.1737 0.2958000 0.2355000 
1 1 1   10    4   57 o   9.2860   0.1351   9.3720   0.1566   9.2000   0.2202 0.1715000 0.2702000 
1 1 1   10    4   58 o   4.7180   0.2138   4.4830   0.2619   4.9530   0.3380 -0.4703000 0.4276000 
1 1 1   10    4   59 o   15.280   0.1113   15.280   0.1542   15.270   0.1605 0.9028000E-02 0.2226000 
1 1 1   10    4   60 o   13.160   0.1109   13.220   0.1535   13.090   0.1602 0.1308000 0.2219000 
1 1 1   10    4   61 o   13.950   0.1114   14.020   0.1554   13.880   0.1595 0.1460000 0.2227000 
1 1 1   10    4   62 f   25.630   0.1362   25.870   0.1916   25.400   0.1937 0.4684000 0.2725000 
1 1 1   10    4   63 o   3.5500   0.2679   3.7140   0.3374   3.3870   0.4163 0.3269000 0.5359000 
1 1 1   10    4   64 o   8.6370   0.1348   8.7180   0.1794   8.5560   0.2012 0.1618000 0.2696000 
1 1 1   10    4   65 o   9.7790   0.1300   9.8360   0.1742   9.7220   0.1929 0.1138000 0.2600000 
1 1 1   10    4   66 o   22.110   0.1277   22.230   0.1788   21.990   0.1823 0.2387000 0.2554000 
1 1 1   10    4   67 o   12.510   0.1201   12.530   0.1686   12.480   0.1711 0.5161000E-01 0.2402000 
1 1 1   10    4   68 o   11.340   0.1250   11.370   0.1745   11.310   0.1791 0.6576000E-01 0.2501000 
1 1 1   10    4   69 o   3.4330   0.3409   3.5810   0.5068   3.2860   0.4562 0.2953000 0.6819000 
1 1 1   10    4   70 o   4.7820   0.2432   4.9820   0.3564   4.5810   0.3309 0.4008000 0.4863000 
1 1 1   10    4   71 o   8.6240   0.1535   8.6960   0.2188   8.5530   0.2153 0.1432000 0.3070000 
1 1 1   10    4   72 o   5.9230   0.2076   6.0190   0.2867   5.8280   0.3002 0.1906000 0.4151000 
1 1 1   10    4   73 o   11.060   0.1384   11.250   0.1891   10.870   0.2020 0.3723000 0.2768000 
1 1 1   10    4   74 o   13.620   0.1331   13.620   0.1876   13.620   0.1889 -0.6599000E-02 0.2662000 
1 1 1   10    4   75 o   10.210   0.1518   10.300   0.2135   10.110   0.2159 0.1892000 0.3036000 
1 1 1   10    4   76 o   13.810   0.1685   13.830   0.2754   13.790   0.1942 0.3680000E-01 0.3370000 
1 1 1   10    4   77 o   10.010   0.1756   10.020   0.2470  10.0000   0.2496 0.2006000E-01 0.3512000 
1 1 1   10    4   78 o   3.4960   0.5296   3.5420   0.5381   3.4500   0.9123 0.9172000E-01 1.059000 
1 1 1   10    4   79 o   9.6100   0.1987   9.2440   0.2722   9.9760   0.2896 -0.7317000 0.3975000 
1 1 1   10    4   80 f   1.6830   0.5016   1.8260   0.7486   1.5400   0.6679 0.2859000 1.003000 
1 1 1   10    4   81 o   10.190   0.1852   10.040   0.2520   10.350   0.2716 -0.3146000 0.3705000 
1 1 1   10    4   82 o   4.4920   0.3672   4.8090   0.4572   4.1760   0.5746 0.6331000 0.7343000 
1 1 1   10    4   83 o   8.9020   0.1868   8.9390   0.2700   8.8660   0.2582 0.7273000E-01 0.3735000 
1 1 1   10    4   84 o   7.2900   0.2517   7.8050   0.2743   6.7750   0.4223 1.030000 0.5035000 
1 1 1   10    4   85 o   10.530   0.1915   10.640   0.2243   10.420   0.3104 0.2159000 0.3829000 
1 1 1   10    4   86 o   8.4690   0.1951   8.4930   0.2676   8.4450   0.2839 0.4809000E-01 0.3902000 
1 1 1   10    4   87 o   9.4000   0.1778   9.6590   0.2454   9.1410   0.2574 0.5181000 0.3557000 
1 1 1   10    4   88 o   7.2200   0.2179   7.4850   0.2839   6.9550   0.3307 0.5295000 0.4359000 
1 1 1   10    4   89 o   12.060   0.1576   12.020   0.2171   12.100   0.2287 -0.8759000E-01 0.3153000 
1 1 1   10    4   90 o   1.7480   0.5235   1.9100   0.7878   1.5860   0.6895 0.3241000 1.047000 
1 1 1   10    4   91 o   6.6610   0.2555   6.4250   0.3961   6.8960   0.3229 -0.4711000 0.5111000 
1 1 1   10    4   92 o   4.3470   0.3935   4.8670   0.4229   3.8270   0.6638 1.040000 0.7871000 
1 1 1   10    4   93 o   4.6490   0.3439   5.1150   0.4190   4.1830   0.5454 0.9315000 0.6878000 
1 1 1   10    4   94 o   8.5120   0.1998   8.1260   0.2733   8.8980   0.2915 -0.7713000 0.3995000 
1 1 1   10    4   95 o   4.4610   0.3557   4.4800   0.4843   4.4420   0.5212 0.3839000E-01 0.7114000 
1 1 1   10    4   96 o   1.9180   0.5169   1.9620   0.7423   1.8730   0.7195 0.8879000E-01 1.034000 
1 1 1   10    4   97 o   3.8370   0.3756   3.5980   0.5755   4.0760   0.4827 -0.4787000 0.7511000 
1 1 1   10    4   98 o   4.0970   0.3830   4.5000   0.5437   3.6940   0.5396 0.8057000 0.7661000 
1 1 1   10    4   99 o   5.1000   0.3080   5.0430   0.4794   5.1570   0.3867 -0.1139000 0.6160000 
1 1 1   10    4  100 o   2.8690   0.4911   3.4580   0.6287   2.2810   0.7546 1.177000 0.9821000 
1 1 1   10    4  101 o   5.2550   0.2985   5.2140   0.4538   5.2960   0.3878 -0.8220000E-01 0.5969000 
1 1 1   10    4  102 o   1.7380   0.5020   2.0050   0.7560   1.4720   0.6607 0.5330000 1.004000 
1 1 1   10    4  103 o   1.9080   0.5275   1.7590   0.7142   2.0570   0.7764 -0.2985000 1.055000 
1 1 1   10    4  104 o   3.0160   0.4887   2.7090   0.7115   3.3220   0.6702 -0.6129000 0.9774000 
1 1 1   10    4  105 o   2.7190   0.6001   3.0880   0.8816   2.3490   0.8145 0.7392000 1.200000 
1 1 1   10    4  106 o   3.4510   0.5327   3.8300   0.7716   3.0710   0.7345 0.7596000 1.065000 
1 1 1   10    4  107 o   1.7160   0.5113   1.7410   0.7444   1.6920   0.7011 0.4897000E-01 1.023000 
1 1 1   10    4  108 o   4.0270   0.4115   4.3510   0.6028   3.7040   0.5604 0.6467000 0.8230000 
1 1 1   10    4  109 o   2.8380   0.4958   2.4850   0.7540   3.1900   0.6439 -0.7043000 0.9915000 
1 1 1   10    6    0 o   17.850   0.1890   17.850   0.1890   17.850   0.1890 0.000000 0.000000 
1 1 1   10    6    1 o   9.4600   0.1414   9.1900   0.2355   9.7300   0.1565 -0.5395000 0.2827000 
1 1 1   10    6    2 o   15.670   0.1575   15.680   0.2609   15.660   0.1767 0.1562000E-01 0.3151000 
1 1 1   10    6    3 o   7.5750   0.1562   7.5840   0.2675   7.5670   0.1614 0.1730000E-01 0.3124000 
1 1 1   10    6    4 o   13.350   0.1170   13.440   0.1648   13.260   0.1660 0.1766000 0.2339000 
1 1 1   10    6    5 o   7.5760   0.1148   7.7060   0.1573   7.4460   0.1673 0.2598000 0.2297000 
1 1 1   10    6    6 o   6.0000   0.1455   6.2450   0.1635   5.7550   0.2407 0.4896000 0.2909000 
1 1 1   10    6    7 o   7.1070   0.1425   7.0540   0.1573   7.1600   0.2378 -0.1058000 0.2851000 
1 1 1   10    6    8 o   9.1140   0.1309   9.2240   0.1546   9.0040   0.2113 0.2202000 0.2618000 
1 1 1   10    6    9 o   15.290   0.1461   15.350   0.2322   15.230   0.1775 0.1169000 0.2923000 
1 1 1   10    6   10 o   17.150   0.1320   17.180   0.1850   17.110   0.1884 0.7386000E-01 0.2640000 
1 1 1   10    6   11 o   3.5960   0.1824   3.5030   0.2467   3.6900   0.2687 -0.1872000 0.3648000 
1 1 1   10    6   12 o   4.8430   0.1506   5.1330   0.1867   4.5530   0.2363 0.5800000 0.3012000 
1 1 1   10    6   13 o   3.1630   0.2053   3.0110   0.2741   3.3140   0.3057 -0.3030000 0.4106000 
1 1 1   10    6   14 o   8.0030   0.1148   8.0910   0.1528   7.9140   0.1714 0.1769000 0.2297000 
1 1 1   10    6   15 o   16.650   0.1306   16.850   0.1820   16.460   0.1874 0.3916000 0.2612000 
1 1 1   10    6   16 o   10.540   0.1154   10.610   0.1543   10.470   0.1717 0.1455000 0.2308000 
1 1 1   10    6   17 o   5.2390   0.1485   5.4250   0.1794   5.0530   0.2366 0.3713000 0.2969000 
1 1 1   10    6   18 o   12.340   0.1184   12.430   0.1604   12.250   0.1742 0.1754000 0.2368000 
1 1 1   10    6   19 o   6.3060   0.1307   6.1500   0.1664   6.4620   0.2017 -0.3118000 0.2615000 
1 1 1   10    6   20 o   13.830   0.1187   13.980   0.1557   13.680   0.1793 0.3004000 0.2375000 
1 1 1   10    6   21 o   3.2250   0.2161   3.2670   0.3083   3.1840   0.3028 0.8287000E-01 0.4321000 
1 1 1   10    6   22 o   9.1110   0.1358   9.5170   0.1807   8.7050   0.2027 0.8117000 0.2715000 
1 1 1   10    6   23 o   21.590   0.1665   21.900   0.2371   21.280   0.2340 0.6277000 0.3331000 
1 1 1   10    6   24 o   11.920   0.1558   11.920   0.1558  ?   ?       ?      ? 
1 1 1   10    6   25 o   5.9350   0.2433   5.9150   0.1843   5.9550   0.4503 -0.3980000E-01 0.4866000 
1 1 1   10    6   26 o   2.7280   0.4408   3.1460   0.3169   2.3090   0.8227 0.8373000 0.8816000 
1 1 1   10    6   27 o   11.450   0.1869   11.570   0.1586   11.330   0.3384 0.2409000 0.3737000 
1 1 1   10    6   28 f   10.730   0.1321   10.860   0.1608   10.600   0.2096 0.2627000 0.2642000 
1 1 1   10    6   29 o   11.490   0.1331   11.560   0.1633   11.420   0.2103 0.1469000 0.2663000 
1 1 1   10    6   30 o   2.6420   0.3316   2.5190   0.4568   2.7660   0.4809 -0.2468000 0.6633000 
1 1 1   10    6   31 o   3.2750   0.2808   3.5270   0.3265   3.0220   0.4569 0.5052000 0.5616000 
1 1 1   10    6   32 o   12.020   0.1266   12.050   0.1692   12.000   0.1883 0.5372000E-01 0.2531000 
1 1 1   10    6   33 o   21.970   0.1449   21.760   0.1979   22.190   0.2118 -0.4351000 0.2899000 
1 1 1   10    6   34 o   9.7250   0.1562   9.8090   0.2398   9.6410   0.2003 0.1676000 0.3125000 
1 1 1   10    6   35 o   10.690   0.1230   10.640   0.1512   10.750   0.1939 -0.1094000 0.2459000 
1 1 1   10    6   36 o   3.8690   0.2176   3.8710   0.2368   3.8680   0.3651 0.3279000E-02 0.4351000 
1 1 1   10    6   37 o   12.130   0.1233   12.090   0.1511   12.170   0.1948 -0.7233000E-01 0.2465000 
1 1 1   10    6   38 o   9.1760   0.1281   8.9940   0.1493   9.3570   0.2082 -0.3629000 0.2562000 
1 1 1   10    6   39 f   7.8850   0.1360   8.0870   0.1452   7.6830   0.2301 0.4040000 0.2721000 
1 1 1   10    6   40 o   17.010   0.1311   17.120   0.1703   16.910   0.1995 0.2083000 0.2623000 
1 1 1   10    6   41 f   17.050   0.1260   17.010   0.1544   17.090   0.1991 -0.7801000E-01 0.2519000 
1 1 1   10    6   42 o   6.8680   0.1463   6.8170   0.1536   6.9200   0.2491 -0.1030000 0.2926000 
1 1 1   10    6   43 o   4.5770   0.1917   4.2680   0.2106   4.8870   0.3203 -0.6195000 0.3833000 
1 1 1   10    6   44 o   9.3340   0.1294   9.2940   0.1446   9.3750   0.2147 -0.8118000E-01 0.2588000 
1 1 1   10    6   45 o   1.6910   0.3846   1.7170   0.4640   1.6650   0.6134 0.5162000E-01 0.7692000 
1 1 1   10    6   46 f   10.320   0.1476   10.310   0.1427   10.330   0.2583 -0.2009000E-01 0.2951000 
1 1 1   10    6   47 o   10.110   0.1490   10.200   0.1444   10.010   0.2607 0.1872000 0.2980000 
1 1 1   10    6   48 o   14.960   0.1488   14.910   0.1718   15.010   0.2430 -0.9980000E-01 0.2976000 
1 1 1   10    6   49 o   3.4140   0.2557   3.0640   0.3214   3.7630   0.3977 -0.6992000 0.5113000 
1 1 1   10    6   50 f   2.2300   0.3890   2.2870   0.4280   2.1740   0.6496 0.1132000 0.7779000 
1 1 1   10    6   51 o   3.3480   0.3577   3.5990   0.4902   3.0960   0.5209 0.5036000 0.7153000 
1 1 1   10    6   52 o   17.470   0.1609   17.510   0.2456   17.430   0.2079 0.7111000E-01 0.3217000 
1 1 1   10    6   53 o   14.810   0.1896   15.120   0.2498   14.500   0.2854 0.6277000 0.3793000 
1 1 1   10    6   54 o   15.020   0.1823   14.960   0.1580   15.090   0.3287 -0.1313000 0.3647000 
1 1 1   10    6   55 o   12.030   0.1404   11.920   0.1575   12.130   0.2324 -0.2130000 0.2808000 
1 1 1   10    6   56 o   8.1250   0.1624   8.3090   0.1751   7.9400   0.2737 0.3689000 0.3249000 
1 1 1   10    6   57 o   1.9510   0.4290   2.1770   0.5135   1.7250   0.6873 0.4516000 0.8579000 
1 1 1   10    6   58 o   11.630   0.1374   11.610   0.1611   11.640   0.2225 -0.3190000E-01 0.2747000 
1 1 1   10    6   59 o   10.700   0.1414   10.620   0.1652   10.790   0.2296 -0.1684000 0.2829000 
1 1 1   10    6   60 o   11.550   0.1466   11.370   0.1840   11.730   0.2282 -0.3613000 0.2932000 
1 1 1   10    6   61 o   10.860   0.1488   10.930   0.1939   10.790   0.2257 0.1419000 0.2976000 
1 1 1   10    6   62 o   9.6160   0.1425   9.5440   0.2055   9.6890   0.1975 -0.1446000 0.2850000 
1 1 1   10    6   63 o   12.540   0.1238   12.530   0.1673   12.550   0.1824 -0.2807000E-01 0.2475000 
1 1 1   10    6   64 o   2.7720   0.3787   2.9010   0.4597   2.6430   0.6021 0.2580000 0.7575000 
1 1 1   10    6   65 o   4.2960   0.2554   3.9580   0.3603   4.6340   0.3620 -0.6757000 0.5107000 
1 1 1   10    6   66 o   11.960   0.1292   11.920   0.1755   12.000   0.1896 -0.7480000E-01 0.2583000 
1 1 1   10    6   67 o   3.2720   0.3422   3.0560   0.4918   3.4880   0.4760 -0.4322000 0.6845000 
1 1 1   10    6   68 o   9.6750   0.1468   9.6930   0.1950   9.6560   0.2194 0.3619000E-01 0.2936000 
1 1 1   10    6   69 o   10.660   0.1482   10.520   0.1949   10.810   0.2234 -0.2852000 0.2965000 
1 1 1   10    6   70 o   5.8060   0.2142   5.7000   0.2888   5.9120   0.3165 -0.2126000 0.4284000 
1 1 1   10    6   71 o   2.1110   0.4780   1.7030   0.6587   2.5200   0.6929 -0.8175000 0.9560000 
1 1 1   10    6   72 o   5.6780   0.2346   5.3330   0.3420   6.0240   0.3214 -0.6909000 0.4693000 
1 1 1   10    6   73 o   7.7450   0.2226   7.8610   0.3420   7.6290   0.2852 0.2313000 0.4453000 
1 1 1   10    6   74 f   6.9610   0.2173   6.7880   0.3139   7.1350   0.3006 -0.3462000 0.4346000 
1 1 1   10    6   75 o   11.700   0.2151   11.950   0.2302   11.460   0.3635 0.4923000 0.4303000 
1 1 1   10    6   76 f   7.3770   0.2847   7.3120   0.2958   7.4420   0.4865 -0.1299000 0.5694000 
1 1 1   10    6   77 o   3.3440   0.4395   3.8190   0.5309   2.8690   0.7005 0.9500000 0.8790000 
1 1 1   10    6   78 o   9.0050   0.1819   9.1050   0.2394   8.9050   0.2739 0.1998000 0.3637000 
1 1 1   10    6   79 o   6.9980   0.2723   6.7640   0.4008   7.2310   0.3686 -0.4667000 0.5445000 
1 1 1   10    6   80 o   4.5390   0.4811   3.9240   0.8176   5.1550   0.5073 -1.231000 0.9622000 
1 1 1   10    6   81 o   4.2630   0.4742   3.6020   0.8363   4.9240   0.4471 -1.322000 0.9483000 
1 1 1   10    6   82 o   8.5010   0.1888   8.3440   0.2565   8.6590   0.2772 -0.3150000 0.3777000 
1 1 1   10    6   83 o   1.9350   0.5211   1.7710   0.7101   2.0990   0.7630 -0.3273000 1.042000 
1 1 1   10    6   84 o   7.9020   0.2275   8.0000   0.2774   7.8030   0.3607 0.1972000 0.4550000 
1 1 1   10    6   85 o   2.0060   0.5429   2.1110   0.7345   1.9000   0.7998 0.2113000 1.086000 
1 1 1   10    6   86 o   1.5530   0.4734   1.7520   0.7077   1.3540   0.6289 0.3985000 0.9468000 
1 1 1   10    6   87 o   5.9920   0.2654   5.8560   0.3578   6.1290   0.3922 -0.2737000 0.5309000 
1 1 1   10    6   88 o   2.0440   0.5316   1.7290   0.7008   2.3590   0.7994 -0.6291000 1.063000 
1 1 1   10    6   89 o   5.5180   0.2912   5.9450   0.3523   5.0910   0.4639 0.8543000 0.5825000 
1 1 1   10    6   90 o   4.3070   0.3743   4.9040   0.4251   3.7090   0.6163 1.196000 0.7487000 
1 1 1   10    6   91 o   3.2630   0.4760   3.1290   0.6631   3.3980   0.6830 -0.2687000 0.9519000 
1 1 1   10    6   92 o   3.6160   0.4605   3.4130   0.7219   3.8180   0.5718 -0.4056000 0.9210000 
1 1 1   10    6   93 o   10.270   0.1912   10.340   0.2858   10.210   0.2541 0.1299000 0.3825000 
1 1 1   10    6   94 o   9.4250   0.1993   9.4730   0.2926   9.3770   0.2707 0.9562000E-01 0.3987000 
1 1 1   10    6   95 o   5.1510   0.3031   5.5490   0.3838   4.7530   0.4693 0.7963000 0.6063000 
1 1 1   10    6   96 o   1.7660   0.5053   1.9180   0.7328   1.6130   0.6960 0.3047000 1.011000 
1 1 1   10    6   97 o   6.3440   0.2463   6.3970   0.3482   6.2910   0.3484 0.1056000 0.4925000 
1 1 1   10    6   98 o   1.7540   0.5065   1.8460   0.7309   1.6620   0.7014 0.1841000 1.013000 
1 1 1   10    6   99 o   3.4490   0.4529   3.5480   0.6505   3.3510   0.6304 0.1978000 0.9058000 
1 1 1   10    6  100 o   3.0680   0.5158   3.4660   0.6665   2.6700   0.7875 0.7960000 1.032000 
1 1 1   10    6  101 o   2.4310   0.4905   3.1310   0.6506   1.7310   0.7342 1.400000 0.9810000 
1 1 1   10    6  102 o   5.2460   0.3219   5.5970   0.4181   4.8960   0.4895 0.7008000 0.6437000 
1 1 1   10    6  103 o   3.9140   0.4278   4.0230   0.5679   3.8050   0.6401 0.2183000 0.8557000 
1 1 1   10    6  104 o   4.6840   0.3380   4.3780   0.4646   4.9900   0.4912 -0.6116000 0.6761000 
1 1 1   10    6  105 o   2.2130   0.5789   2.1600   0.8723   2.2650   0.7611 -0.1048000 1.158000 
1 1 1   10    6  106 o   2.2400   0.5867   2.5390   0.9111   1.9410   0.7394 0.5982000 1.173000 
1 1 1   10    6  107 o   7.2350   0.2770   7.3450   0.4566   7.1260   0.3140 0.2194000 0.5541000 
1 1 1   10    6  108 o   3.6860   0.4199   3.6650   0.6123   3.7060   0.5747 -0.4043000E-01 0.8398000 
1 1 1   10    8    0 o   7.9500   0.2005   7.9500   0.2005   7.9500   0.2005 0.000000 0.000000 
1 1 1   10    8    1 o   12.320   0.1333   12.300   0.1910   12.340   0.1861 -0.4138000E-01 0.2667000 
1 1 1   10    8    2 o   9.3060   0.1353   9.2580   0.1901   9.3530   0.1927 -0.9508000E-01 0.2706000 
1 1 1   10    8    3 o   5.3940   0.1795   5.2930   0.2545   5.4950   0.2531 -0.2014000 0.3589000 
1 1 1   10    8    4 o   11.450   0.1335   11.620   0.1899   11.270   0.1876 0.3529000 0.2670000 
1 1 1   10    8    5 o   2.9880   0.2794   2.9240   0.4210   3.0530   0.3676 -0.1285000 0.5589000 
1 1 1   10    8    6 o   11.700   0.1340   11.750   0.1909   11.650   0.1880 0.9999000E-01 0.2680000 
1 1 1   10    8    7 o   17.030   0.1474   17.020   0.2072   17.030   0.2097 -0.6498000E-02 0.2948000 
1 1 1   10    8    8 o   13.060   0.1731   13.160   0.2889   12.970   0.1906 0.1960000 0.3461000 
1 1 1   10    8    9 o   5.8210   0.2239   5.8790   0.3767   5.7630   0.2421 0.1162000 0.4478000 
1 1 1   10    8   10 o   1.9320   0.4193   2.7620   0.6773   1.1010   0.4945 1.661000 0.8386000 
1 1 1   10    8   11 o   10.010   0.1392   10.010   0.1949   10.010   0.1989 -0.2213000E-02 0.2784000 
1 1 1   10    8   12 o   10.980   0.1391   11.030   0.1953   10.940   0.1982 0.9264000E-01 0.2782000 
1 1 1   10    8   13 o   11.180   0.1397   11.100   0.1951   11.250   0.1999 -0.1501000 0.2793000 
1 1 1   10    8   14 o   12.060   0.1384   11.900   0.1906   12.210   0.2008 -0.3052000 0.2769000 
1 1 1   10    8   15 o   7.6920   0.1688   7.7820   0.2181   7.6020   0.2577 0.1798000 0.3377000 
1 1 1   10    8   16 o   4.2830   0.2426   4.5870   0.3133   3.9790   0.3706 0.6075000 0.4852000 
1 1 1   10    8   17 o   8.5500   0.2010   8.2130   0.2878   8.8880   0.2807 -0.6751000 0.4020000 
1 1 1   10    8   18 o   13.850   0.1748   13.890   0.2347   13.810   0.2590 0.8398000E-01 0.3495000 
1 1 1   10    8   19 o   1.5430   0.3926   1.9240   0.5920   1.1630   0.5160 0.7610000 0.7853000 
1 1 1   10    8   20 o   12.070   0.1607   12.100   0.1813   12.030   0.2654 0.6640000E-01 0.3214000 
1 1 1   10    8   21 o   12.710   0.1368   12.610   0.1854   12.800   0.2012 -0.1896000 0.2736000 
1 1 1   10    8   22 o   16.450   0.1842   16.130   0.1890   16.760   0.3163 -0.6292000 0.3685000 
1 1 1   10    8   23 o   6.6290   0.2288   6.6290   0.2288  ?   ?       ?      ? 
1 1 1   10    8   24 o   10.180   0.1691   10.380   0.1950   9.9780   0.2763 0.4041000 0.3382000 
1 1 1   10    8   25 o   10.930   0.1802   10.930   0.2463   10.920   0.2630 0.1415000E-01 0.3603000 
1 1 1   10    8   26 o   11.270   0.1789   11.750   0.2437   10.790   0.2620 0.9592000 0.3578000 
1 1 1   10    8   27 o   2.9900   0.3919   3.0240   0.4559   2.9570   0.6375 0.6708000E-01 0.7838000 
1 1 1   10    8   28 o   5.0950   0.2874   5.0950   0.2874  ?   ?       ?      ? 
1 1 1   10    8   29 o   9.5330   0.1772   9.6090   0.2048   9.4580   0.2893 0.1504000 0.3545000 
1 1 1   10    8   30 o   3.7140   0.3088   3.0670   0.5058   4.3610   0.3544 -1.294000 0.6176000 
1 1 1   10    8   31 o   9.1200   0.1517   9.0520   0.2116   9.1880   0.2175 -0.1366000 0.3035000 
1 1 1   10    8   32 o   12.290   0.1432   12.220   0.1967   12.360   0.2082 -0.1401000 0.2864000 
1 1 1   10    8   33 o   22.070   0.1553   22.230   0.2156   21.910   0.2236 0.3269000 0.3106000 
1 1 1   10    8   34 f   5.1850   0.2276   5.7350   0.2958   4.6350   0.3459 1.100000 0.4551000 
1 1 1   10    8   35 o   12.190   0.1452   12.330   0.2019   12.050   0.2088 0.2786000 0.2904000 
1 1 1   10    8   36 o   11.130   0.1716   11.070   0.2658   11.180   0.2171 -0.1093000 0.3432000 
1 1 1   10    8   37 o   5.5990   0.2619   5.4860   0.4222   5.7110   0.3099 -0.2248000 0.5237000 
1 1 1   10    8   38 o   5.8360   0.2496   5.8930   0.3937   5.7780   0.3071 0.1145000 0.4993000 
1 1 1   10    8   39 o   4.4370   0.3053   4.5840   0.4715   4.2910   0.3878 0.2931000 0.6105000 
1 1 1   10    8   40 o   14.130   0.1731   14.240   0.2628   14.020   0.2255 0.2183000 0.3463000 
1 1 1   10    8   41 o   11.100   0.1832   10.750   0.2839   11.440   0.2317 -0.6862000 0.3664000 
1 1 1   10    8   42 o   6.6390   0.2647   6.5780   0.3832   6.7000   0.3652 -0.1229000 0.5294000 
1 1 1   10    8   43 o   10.910   0.1930   10.870   0.2807   10.950   0.2650 -0.7799000E-01 0.3860000 
1 1 1   10    8   44 o   12.350   0.1897   12.310   0.2756   12.390   0.2608 -0.7856000E-01 0.3794000 
1 1 1   10    8   45 o   11.610   0.2545   11.720   0.4618   11.500   0.2143 0.2192000 0.5091000 
1 1 1   10    8   46 o   6.5790   0.3916   5.9290   0.7344   7.2280   0.2721 -1.299000 0.7832000 
1 1 1   10    8   47 o   15.690   0.2021   15.670   0.3434   15.700   0.2133 -0.2467000E-01 0.4043000 
1 1 1   10    8   48 o   6.1490   0.2013   6.0990   0.2681   6.2000   0.3003 -0.1010000 0.4025000 
1 1 1   10    8   49 o   9.8910   0.1584   9.7990   0.2128   9.9830   0.2346 -0.1844000 0.3167000 
1 1 1   10    8   50 o   17.810   0.1834   17.650   0.2187   17.970   0.2944 -0.3230000 0.3667000 
1 1 1   10    8   51 o   7.4670   0.2279   7.7640   0.2367   7.1690   0.3896 0.5948000 0.4559000 
1 1 1   10    8   52 o   1.9640   0.4723   1.9010   0.6256   2.0280   0.7077 -0.1271000 0.9446000 
1 1 1   10    8   53 o   10.400   0.1525   10.290   0.1944   10.510   0.2350 -0.2150000 0.3049000 
1 1 1   10    8   54 o   20.970   0.1539   21.180   0.2063   20.750   0.2285 0.4329000 0.3079000 
1 1 1   10    8   55 o   8.5620   0.1688   8.6640   0.2067   8.4600   0.2669 0.2038000 0.3375000 
1 1 1   10    8   56 o   9.9070   0.1597   9.6710   0.1995   10.140   0.2494 -0.4723000 0.3194000 
1 1 1   10    8   57 o   10.850   0.1572   10.760   0.1959   10.940   0.2460 -0.1845000 0.3145000 
1 1 1   10    8   58 o   20.370   0.1480   20.430   0.1860   20.300   0.2304 0.1284000 0.2961000 
1 1 1   10    8   59 o   6.3620   0.2929   6.6490   0.2338   6.0740   0.5371 0.5756000 0.5858000 
1 1 1   10    8   60 o   6.1380   0.2119   6.2600   0.2371   6.0160   0.3512 0.2435000 0.4238000 
1 1 1   10    8   61 o   20.720   0.1491   20.790   0.1868   20.640   0.2325 0.1451000 0.2983000 
1 1 1   10    8   62 o   6.2740   0.2147   6.0210   0.2571   6.5270   0.3439 -0.5059000 0.4294000 
1 1 1   10    8   63 o   6.7260   0.2143   6.7520   0.2409   6.7010   0.3544 0.5085000E-01 0.4285000 
1 1 1   10    8   64 o   6.6960   0.2143   6.6980   0.2414   6.6950   0.3541 0.2342000E-02 0.4285000 
1 1 1   10    8   65 o   7.0980   0.2174   7.4020   0.2326   6.7950   0.3674 0.6073000 0.4348000 
1 1 1   10    8   66 o   16.720   0.1496   16.790   0.1838   16.650   0.2361 0.1395000 0.2992000 
1 1 1   10    8   67 o   5.5840   0.2725   5.3700   0.3166   5.7980   0.4436 -0.4284000 0.5450000 
1 1 1   10    8   68 f   8.4490   0.1959   8.2270   0.2350   8.6710   0.3135 -0.4443000 0.3918000 
1 1 1   10    8   69 o   9.4860   0.2157   9.6970   0.3033   9.2750   0.3068 0.4218000 0.4314000 
1 1 1   10    8   70 o   5.7170   0.3274   5.3850   0.4873   6.0480   0.4375 -0.6625000 0.6548000 
1 1 1   10    8   71 o   6.4900   0.2531   6.3280   0.3255   6.6530   0.3876 -0.3246000 0.5061000 
1 1 1   10    8   72 o   3.6020   0.5421   3.5200   0.5660   3.6830   0.9248 -0.1631000 1.084000 
1 1 1   10    8   73 o   12.800   0.2077   12.730   0.2219   12.880   0.3511 -0.1489000 0.4153000 
1 1 1   10    8   74 o   4.3470   0.4336   3.7330   0.4983   4.9610   0.7096 -1.229000 0.8671000 
1 1 1   10    8   75 o   7.6800   0.2321   7.8460   0.2659   7.5140   0.3805 0.3317000 0.4642000 
1 1 1   10    8   76 o   9.2220   0.2696   9.5990   0.2291   8.8460   0.4880 0.7533000 0.5391000 
1 1 1   10    8   77 o   2.0530   0.5628   2.2320   0.7512   1.8730   0.8381 0.3586000 1.126000 
1 1 1   10    8   78 o   3.4940   0.6860   3.2410   1.1360   3.7470   0.7702 -0.5059000 1.372000 
1 1 1   10    8   79 o   5.5690   0.3746   5.7570   0.5039   5.3810   0.5544 0.3761000 0.7492000 
1 1 1   10    8   80 o   1.7060   0.5192   1.5220   0.6643   1.8910   0.7980 -0.3688000 1.038000 
1 1 1   10    8   81 o   8.8510   0.2208   8.5630   0.2605   9.1400   0.3566 -0.5771000 0.4416000 
1 1 1   10    8   82 o   2.1460   0.5782   1.8200   0.7184   2.4730   0.9062 -0.6535000 1.156000 
1 1 1   10    8   83 o   1.6910   0.4971   1.8880   0.7115   1.4930   0.6944 0.3948000 0.9942000 
1 1 1   10    8   84 o   7.1100   0.2551   6.8480   0.3189   7.3720   0.3982 -0.5242000 0.5101000 
1 1 1   10    8   85 o   5.1910   0.3130   4.3800   0.4637   6.0020   0.4205 -1.622000 0.6260000 
1 1 1   10    8   86 o   5.4320   0.3007   5.7540   0.4381   5.1110   0.4119 0.6423000 0.6013000 
1 1 1   10    8   87 o   6.0570   0.2754   6.1900   0.4074   5.9240   0.3708 0.2654000 0.5509000 
1 1 1   10    8   88 o   7.7160   0.2106   7.7720   0.2936   7.6590   0.3021 0.1133000 0.4213000 
1 1 1   10    8   89 o   2.6890   0.5104   2.7700   0.7071   2.6080   0.7363 0.1615000 1.021000 
1 1 1   10    8   90 o   3.8960   0.3859   3.8980   0.5342   3.8930   0.5570 0.4266000E-02 0.7718000 
1 1 1   10    8   91 o   4.3210   0.3464   4.5580   0.4516   4.0830   0.5253 0.4757000 0.6927000 
1 1 1   10    8   92 o   4.8070   0.3126   5.1080   0.4108   4.5060   0.4714 0.6020000 0.6252000 
1 1 1   10    8   93 o   6.2780   0.2478   6.4230   0.3337   6.1340   0.3664 0.2890000 0.4956000 
1 1 1   10    8   94 o   3.4190   0.4477   3.1260   0.6378   3.7130   0.6284 -0.5863000 0.8954000 
1 1 1   10    8   95 o   6.8170   0.2295   6.6270   0.3280   7.0070   0.3211 -0.3795000 0.4590000 
1 1 1   10    8   96 o   2.8630   0.5651   2.3690   0.8637   3.3570   0.7290 -0.9877000 1.130000 
1 1 1   10    8   97 o   3.8350   0.4586   4.3430   0.5223   3.3270   0.7539 1.016000 0.9171000 
1 1 1   10    8   98 o   2.3340   0.4762   1.5310   0.6768   3.1380   0.6701 -1.607000 0.9525000 
1 1 1   10    8   99 o   3.6010   0.4731   4.1000   0.5702   3.1030   0.7551 0.9966000 0.9462000 
1 1 1   10    8  100 o   2.7450   0.5219   2.8210   0.6839   2.6690   0.7886 0.1519000 1.044000 
1 1 1   10    8  101 o   1.7260   0.5100   1.7760   0.7089   1.6760   0.7333 0.1002000 1.020000 
1 1 1   10    8  102 o   4.8050   0.3340   5.0380   0.4159   4.5720   0.5229 0.4660000 0.6681000 
1 1 1   10    8  103 o   1.3670   0.4427   1.3470   0.6254   1.3860   0.6269 -0.3856000E-01 0.8855000 
1 1 1   10    8  104 o   2.8250   0.5358   3.3390   0.7702   2.3110   0.7451 1.028000 1.072000 
1 1 1   10    8  105 o   4.9820   0.3906   4.9510   0.6610   5.0120   0.4164 -0.6057000E-01 0.7812000 
1 1 1   10    8  106 o   3.1100   0.5457   3.2650   0.8212   2.9550   0.7187 0.3097000 1.091000 
1 1 1   10   10    0 o   9.8440   0.2323   9.8440   0.2323   9.8440   0.2323 0.000000 0.000000 
1 1 1   10   10    1 o   2.2190   0.4469   2.0920   0.6475   2.3470   0.6161 -0.2550000 0.8937000 
1 1 1   10   10    2 o   13.430   0.1578   13.690   0.2233   13.170   0.2230 0.5184000 0.3156000 
1 1 1   10   10    3 o   7.4810   0.1827   7.4630   0.2553   7.5000   0.2615 -0.3678000E-01 0.3655000 
1 1 1   10   10    4 o   6.3620   0.2021   6.1630   0.2894   6.5610   0.2823 -0.3980000 0.4043000 
1 1 1   10   10    5 o   6.3180   0.2043   5.8310   0.2971   6.8060   0.2806 -0.9748000 0.4087000 
1 1 1   10   10    6 o   8.6570   0.1745   8.8840   0.2502   8.4290   0.2433 0.4547000 0.3490000 
1 1 1   10   10    7 o   5.3960   0.2349   5.2530   0.3521   5.5390   0.3112 -0.2860000 0.4699000 
1 1 1   10   10    8 o   7.7840   0.1829   7.6350   0.2626   7.9330   0.2546 -0.2985000 0.3658000 
1 1 1   10   10    9 o   14.400   0.1589   14.390   0.2251   14.410   0.2243 -0.1295000E-01 0.3178000 
1 1 1   10   10   10 o   3.0030   0.4497   3.4170   0.6647   2.5880   0.6060 0.8291000 0.8994000 
1 1 1   10   10   11 o   7.2270   0.2375   6.7520   0.3872   7.7020   0.2750 -0.9502000 0.4749000 
1 1 1   10   10   12 o   18.540   0.2024   18.920   0.3289   18.170   0.2360 0.7510000 0.4048000 
1 1 1   10   10   13 o   7.1530   0.1933   7.5100   0.2799   6.7960   0.2667 0.7134000 0.3866000 
1 1 1   10   10   14 o   1.9280   0.4221   2.6010   0.6228   1.2550   0.5699 1.346000 0.8442000 
1 1 1   10   10   15 o   9.6690   0.1742   9.5310   0.2478   9.8070   0.2450 -0.2763000 0.3485000 
1 1 1   10   10   16 o   4.5180   0.4877   5.2360   0.3427   3.8000   0.9132 1.437000 0.9754000 
1 1 1   10   10   17 o   10.930   0.2344   10.600   0.2428   11.250   0.4010 -0.6474000 0.4687000 
1 1 1   10   10   18 o   12.800   0.2296   13.020   0.2368   12.570   0.3934 0.4483000 0.4592000 
1 1 1   10   10   19 o   6.1500   0.2215   6.0450   0.3283   6.2550   0.2976 -0.2097000 0.4431000 
1 1 1   10   10   20 o   12.160   0.1685   12.090   0.2439   12.230   0.2326 -0.1346000 0.3370000 
1 1 1   10   10   21 o   16.470   0.1695   16.370   0.2414   16.570   0.2380 -0.2069000 0.3390000 
1 1 1   10   10   22 o   20.320   0.1779   20.450   0.2556   20.190   0.2476 0.2595000 0.3559000 
1 1 1   10   10   23 o   22.620   0.2179   22.560   0.2666   22.680   0.3447 -0.1202000 0.4357000 
1 1 1   10   10   24 o   19.530   0.2402   19.520   0.3536   19.540   0.3254 -0.1585000E-01 0.4805000 
1 1 1   10   10   25 o   11.520   0.2280   11.200   0.3499   11.850   0.2923 -0.6525000 0.4559000 
1 1 1   10   10   26 o   10.730   0.2393   10.810   0.3794   10.650   0.2918 0.1604000 0.4787000 
1 1 1   10   10   27 o   13.350   0.2268   13.160   0.3422   13.540   0.2979 -0.3793000 0.4537000 
1 1 1   10   10   28 o   8.0630   0.2658   8.2960   0.4235   7.8310   0.3212 0.4653000 0.5315000 
1 1 1   10   10   29 o   21.010   0.2941   21.260   0.4869   20.750   0.3300 0.5111000 0.5882000 
1 1 1   10   10   30 o   3.7910   0.3994   3.9520   0.6196   3.6290   0.5040 0.3231000 0.7987000 
1 1 1   10   10   31 o   4.0620   0.6665   4.0710   0.6004   4.0530   1.1900 0.1848000E-01 1.333000 
1 1 1   10   10   32 o   14.120   0.3029   14.050   0.2922   14.190   0.5307 -0.1354000 0.6058000 
1 1 1   10   10   33 o   8.4950   0.2290   8.7850   0.3445   8.2050   0.3019 0.5802000 0.4581000 
1 1 1   10   10   34 o   9.4360   0.2177   9.5780   0.3249   9.2930   0.2898 0.2848000 0.4354000 
1 1 1   10   10   35 o   9.3820   0.2190   9.3010   0.3340   9.4640   0.2834 -0.1631000 0.4380000 
1 1 1   10   10   36 o   8.7550   0.2311   8.5550   0.3464   8.9550   0.3061 -0.4000000 0.4623000 
1 1 1   10   10   37 o   15.970   0.1957   15.940   0.2838   15.990   0.2695 -0.4784000E-01 0.3913000 
1 1 1   10   10   38 o   7.4870   0.2576   7.4690   0.3819   7.5060   0.3458 -0.3682000E-01 0.5152000 
1 1 1   10   10   39 o   3.3040   0.4625   3.8170   0.6659   2.7900   0.6420 1.027000 0.9250000 
1 1 1   10   10   40 o   10.550   0.2038   10.390   0.3344   10.710   0.2329 -0.3113000 0.4075000 
1 1 1   10   10   41 o   14.110   0.2674   14.190   0.4860   14.040   0.2231 0.1454000 0.5348000 
1 1 1   10   10   42 f   4.3220   0.5802   4.4820   1.0730   4.1630   0.4431 0.3192000 1.160000 
1 1 1   10   10   43 o   10.800   0.2049   10.660   0.3335   10.950   0.2381 -0.2971000 0.4098000 
1 1 1   10   10   44 o   24.310   0.1966   24.420   0.3073   24.190   0.2453 0.2351000 0.3932000 
1 1 1   10   10   45 o   7.0340   0.3217   6.8680   0.4331   7.2000   0.4758 -0.3324000 0.6434000 
1 1 1   10   10   46 o   12.960   0.2375   13.040   0.3195   12.880   0.3516 0.1567000 0.4751000 
1 1 1   10   10   47 o   2.8510   0.6182   3.2980   0.8242   2.4040   0.9216 0.8943000 1.236000 
1 1 1   10   10   48 o   16.600   0.1888   16.530   0.2994   16.670   0.2301 -0.1400000 0.3776000 
1 1 1   10   10   49 o   23.510   0.1987   23.590   0.3134   23.430   0.2443 0.1668000 0.3974000 
1 1 1   10   10   50 o   7.1530   0.2753   7.0830   0.4475   7.2230   0.3209 -0.1398000 0.5506000 
1 1 1   10   10   51 o   27.160   0.2093   27.200   0.3258   27.130   0.2628 0.7230000E-01 0.4186000 
1 1 1   10   10   52 o   7.0880   0.2167   6.7870   0.2938   7.3900   0.3185 -0.6031000 0.4333000 
1 1 1   10   10   53 o   11.820   0.1692   11.510   0.2251   12.120   0.2527 -0.6057000 0.3384000 
1 1 1   10   10   54 o   2.2950   0.5134   2.2220   0.6978   2.3690   0.7533 -0.1475000 1.027000 
1 1 1   10   10   55 o   11.380   0.1714   10.940   0.2278   11.820   0.2561 -0.8837000 0.3428000 
1 1 1   10   10   56 o   3.5550   0.4035   3.5300   0.5193   3.5800   0.6177 -0.5038000E-01 0.8070000 
1 1 1   10   10   57 o   7.1120   0.2278   7.0160   0.2999   7.2080   0.3431 -0.1922000 0.4557000 
1 1 1   10   10   58 o   5.5410   0.2812   5.4760   0.3575   5.6060   0.4342 -0.1294000 0.5624000 
1 1 1   10   10   59 o   13.350   0.1727   13.700   0.2266   13.010   0.2606 0.6920000 0.3453000 
1 1 1   10   10   60 o   27.070   0.1843   27.340   0.2544   26.800   0.2667 0.5392000 0.3686000 
1 1 1   10   10   61 o   8.1430   0.2260   7.9930   0.2930   8.2920   0.3440 -0.2991000 0.4519000 
1 1 1   10   10   62 o   5.0500   0.3383   5.5100   0.3884   4.5900   0.5541 0.9192000 0.6767000 
1 1 1   10   10   63 o   16.500   0.1680   16.600   0.2227   16.400   0.2515 0.2027000 0.3359000 
1 1 1   10   10   64 o   18.320   0.1693   18.170   0.2248   18.480   0.2533 -0.3143000 0.3387000 
1 1 1   10   10   65 o   12.360   0.1829   12.070   0.2434   12.650   0.2730 -0.5813000 0.3658000 
1 1 1   10   10   66 o   11.050   0.2459   11.000   0.3938   11.090   0.2944 -0.8742000E-01 0.4917000 
1 1 1   10   10   67 o   9.3210   0.2150   9.1120   0.2843   9.5290   0.3227 -0.4172000 0.4300000 
1 1 1   10   10   68 o   9.5240   0.2539   9.6780   0.3038   9.3710   0.4069 0.3071000 0.5078000 
1 1 1   10   10   69 o   8.2110   0.2789   8.3200   0.3310   8.1030   0.4489 0.2172000 0.5577000 
1 1 1   10   10   70 f   8.1010   0.2734   8.0680   0.3007   8.1340   0.4566 -0.6565000E-01 0.5468000 
1 1 1   10   10   71 o   5.2950   0.3359   5.0920   0.4277   5.4980   0.5180 -0.4066000 0.6717000 
1 1 1   10   10   72 o   3.8820   0.6374   3.7730   0.5751   3.9900   1.1380 -0.2175000 1.275000 
1 1 1   10   10   73 o   2.3240   0.6350   2.2960   0.7691   2.3510   1.0100 -0.5560000E-01 1.270000 
1 1 1   10   10   74 o   2.8530   0.7307   2.9290   1.0410   2.7770   1.0260 0.1519000 1.461000 
1 1 1   10   10   75 o   6.6280   0.3770   6.5210   0.6240   6.7340   0.4232 -0.2128000 0.7539000 
1 1 1   10   10   76 o   2.6020   0.6590   3.2070   1.0250   1.9960   0.8289 1.211000 1.318000 
1 1 1   10   10   77 o   7.9100   0.2587   7.8620   0.3517   7.9590   0.3795 -0.9703000E-01 0.5174000 
1 1 1   10   10   78 o   1.9310   0.5646   1.7320   0.7475   2.1290   0.8463 -0.3968000 1.129000 
1 1 1   10   10   79 o   4.9910   0.3723   4.7410   0.5053   5.2420   0.5469 -0.5014000 0.7446000 
1 1 1   10   10   80 o   2.0790   0.5527   2.0440   0.7345   2.1140   0.8262 -0.7028000E-01 1.105000 
1 1 1   10   10   81 o   5.9860   0.2900   5.7320   0.3691   6.2400   0.4474 -0.5084000 0.5800000 
1 1 1   10   10   82 o   6.2550   0.3144   6.4400   0.3371   6.0700   0.5309 0.3709000 0.6289000 
1 1 1   10   10   83 o   4.1760   0.4106   4.8580   0.4288   3.4940   0.7004 1.364000 0.8213000 
1 1 1   10   10   84 o   4.6630   0.3528   4.9230   0.3984   4.4030   0.5823 0.5201000 0.7055000 
1 1 1   10   10   85 o   4.6250   0.3580   4.6790   0.4321   4.5710   0.5710 0.1074000 0.7161000 
1 1 1   10   10   86 o   7.0950   0.2495   7.4110   0.3012   6.7780   0.3979 0.6337000 0.4991000 
1 1 1   10   10   87 o   3.4550   0.4716   3.8160   0.5349   3.0930   0.7768 0.7227000 0.9432000 
1 1 1   10   10   88 o   3.4000   0.4717   2.9260   0.6847   3.8750   0.6489 -0.9493000 0.9433000 
1 1 1   10   10   89 o   3.6280   0.4711   4.2040   0.4747   3.0530   0.8138 1.150000 0.9421000 
1 1 1   10   10   90 o   3.3180   0.4927   3.2300   0.6208   3.4050   0.7654 -0.1741000 0.9855000 
1 1 1   10   10   91 f   4.3450   0.3833   4.7270   0.4078   3.9620   0.6492 0.7648000 0.7666000 
1 1 1   10   10   92 o   2.6870   0.4700   3.6610   0.5660   1.7130   0.7506 1.947000 0.9401000 
1 1 1   10   10   93 o   5.7150   0.3619   5.9620   0.3847   5.4690   0.6132 0.4932000 0.7239000 
1 1 1   10   10   94 o   1.7940   0.5357   1.6960   0.7171   1.8920   0.7960 -0.1959000 1.071000 
1 1 1   10   10   95 o   1.9600   0.5530   1.7080   0.7247   2.2110   0.8356 -0.5034000 1.106000 
1 1 1   10   10   96 o   3.2450   0.6557   3.0390   0.7221   3.4520   1.0950 -0.4125000 1.311000 
1 1 1   10   10   97 o   3.9250   0.5909   4.2380   0.4754   3.6120   1.0820 0.6266000 1.182000 
1 1 1   10   10   98 o   2.3060   0.6606   2.0030   0.7646   2.6080   1.0770 -0.6044000 1.321000 
1 1 1   10   10   99 o   1.7560   0.5413   1.8330   0.7459   1.6800   0.7846 0.1534000 1.083000 
1 1 1   10   10  100 o   3.9410   0.4524   4.3960   0.4507   3.4870   0.7846 0.9095000 0.9048000 
1 1 1   10   10  101 o   3.4000   0.5131   3.4320   0.6425   3.3680   0.8002 0.6402000E-01 1.026000 
1 1 1   10   10  102 o   2.1690   0.5709   2.0000   0.7577   2.3390   0.8542 -0.3386000 1.142000 
1 1 1   10   10  103 o   2.6700   0.5585   3.2250   0.6781   2.1140   0.8875 1.111000 1.117000 
1 1 1   10   12    0 o   8.5170   0.3083   8.5170   0.3083   8.5170   0.3083 0.000000 0.000000 
1 1 1   10   12    1 o   7.8230   0.2549   7.8820   0.3992   7.7650   0.3170 0.1167000 0.5098000 
1 1 1   10   12    2 o   11.140   0.2198   11.510   0.3454   10.780   0.2719 0.7219000 0.4396000 
1 1 1   10   12    3 o   2.4230   0.5448   2.1580   0.8205   2.6880   0.7170 -0.5295000 1.090000 
1 1 1   10   12    4 o   2.2620   0.5252   1.9700   0.7446   2.5550   0.7409 -0.5852000 1.050000 
1 1 1   10   12    5 o   5.1610   0.2908   5.2120   0.4261   5.1100   0.3958 0.1017000 0.5816000 
1 1 1   10   12    6 o   16.490   0.1820   16.610   0.2585   16.370   0.2563 0.2437000 0.3641000 
1 1 1   10   12    7 o   5.7250   0.3857   5.4560   0.4386   5.9940   0.6345 -0.5383000 0.7713000 
1 1 1   10   12    8 o   9.5820   0.2874   9.2010   0.2976   9.9630   0.4917 -0.7619000 0.5748000 
1 1 1   10   12    9 o   8.3980   0.3196   8.7170   0.3167   8.0800   0.5552 0.6368000 0.6392000 
1 1 1   10   12   10 o   11.110   0.2674   10.850   0.2834   11.370   0.4536 -0.5147000 0.5348000 
1 1 1   10   12   11 o   9.8670   0.2039   10.120   0.2910   9.6100   0.2858 0.5142000 0.4078000 
1 1 1   10   12   12 o   10.590   0.1963   10.230   0.2867   10.950   0.2681 -0.7226000 0.3926000 
1 1 1   10   12   13 o   7.8170   0.2305   7.7800   0.3429   7.8540   0.3080 -0.7383000E-01 0.4609000 
1 1 1   10   12   14 o   13.370   0.1886   13.530   0.2700   13.200   0.2634 0.3305000 0.3772000 
1 1 1   10   12   15 o   7.4500   0.2282   7.2210   0.3205   7.6780   0.3251 -0.4577000 0.4565000 
1 1 1   10   12   16 o   17.150   0.1759   17.010   0.2378   17.290   0.2593 -0.2843000 0.3518000 
1 1 1   10   12   17 o   10.960   0.1835   11.090   0.2527   10.830   0.2663 0.2530000 0.3671000 
1 1 1   10   12   18 o   7.5170   0.2206   7.1270   0.3250   7.9060   0.2984 -0.7793000 0.4412000 
1 1 1   10   12   19 o   13.230   0.1755   13.560   0.2441   12.890   0.2523 0.6770000 0.3511000 
1 1 1   10   12   20 o   4.0580   0.3551   4.0360   0.5295   4.0810   0.4732 -0.4424000E-01 0.7102000 
1 1 1   10   12   21 o   18.540   0.1752   18.800   0.2388   18.280   0.2564 0.5161000 0.3503000 
1 1 1   10   12   22 o   17.900   0.2044   17.950   0.2409   17.840   0.3303 0.1112000 0.4088000 
1 1 1   10   12   23 o   7.3790   0.2498   7.5940   0.3270   7.1650   0.3777 0.4287000 0.4996000 
1 1 1   10   12   24 o   21.960   0.2152   22.130   0.2464   21.780   0.3529 0.3495000 0.4304000 
1 1 1   10   12   25 o   6.1020   0.2785   6.1410   0.3756   6.0620   0.4112 0.7854000E-01 0.5569000 
1 1 1   10   12   26 o   14.300   0.2029   14.310   0.2466   14.290   0.3223 0.2004000E-01 0.4059000 
1 1 1   10   12   27 o   10.350   0.2172   10.180   0.2699   10.530   0.3404 -0.3529000 0.4344000 
1 1 1   10   12   28 o   7.9760   0.2373   8.1770   0.3090   7.7760   0.3602 0.4012000 0.4746000 
1 1 1   10   12   29 o   4.5350   0.3658   4.8650   0.4795   4.2050   0.5527 0.6599000 0.7317000 
1 1 1   10   12   30 o   2.1700   0.5237   2.7050   0.7602   1.6350   0.7205 1.071000 1.047000 
1 1 1   10   12   31 o   10.920   0.2020   10.910   0.2810   10.930   0.2902 -0.1680000E-01 0.4039000 
1 1 1   10   12   32 f   14.880   0.2152   15.020   0.3243   14.740   0.2829 0.2828000 0.4304000 
1 1 1   10   12   33 o   2.6570   0.5907   2.6910   0.9072   2.6230   0.7568 0.6810000E-01 1.181000 
1 1 1   10   12   34 o   9.8470   0.2269   9.8420   0.3134   9.8510   0.3283 -0.9334000E-02 0.4539000 
1 1 1   10   12   35 o   12.270   0.3701   12.490   0.3514   12.060   0.6514 0.4301000 0.7402000 
1 1 1   10   12   36 o   12.330   0.3759   12.970   0.3433   11.680   0.6688 1.291000 0.7518000 
1 1 1   10   12   37 o   16.480   0.1982   16.220   0.2635   16.730   0.2960 -0.5091000 0.3963000 
1 1 1   10   12   38 o   15.280   0.1975   15.300   0.2581   15.260   0.2991 0.4157000E-01 0.3951000 
1 1 1   10   12   39 o   2.6310   0.5661   2.0890   0.8072   3.1730   0.7939 -1.084000 1.132000 
1 1 1   10   12   40 o   6.2140   0.6608   6.3680   0.5337   6.0600   1.2090 0.3085000 1.322000 
1 1 1   10   12   41 o   20.800   0.3257   20.850   0.3227   20.760   0.5659 0.8963000E-01 0.6514000 
1 1 1   10   12   42 o   17.700   0.3423   17.880   0.3245   17.530   0.6027 0.3446000 0.6845000 
1 1 1   10   12   43 o   14.380   0.2246   14.730   0.3321   14.030   0.3023 0.7060000 0.4491000 
1 1 1   10   12   44 o   18.520   0.2232   18.560   0.3296   18.480   0.3009 0.7347000E-01 0.4463000 
1 1 1   10   12   45 o   13.200   0.2377   12.960   0.3634   13.440   0.3067 -0.4789000 0.4755000 
1 1 1   10   12   46 o   18.860   0.2225   19.230   0.3244   18.500   0.3047 0.7351000 0.4451000 
1 1 1   10   12   47 o   11.560   0.2267   11.540   0.3705   11.580   0.2615 -0.3643000E-01 0.4535000 
1 1 1   10   12   48 o   19.350   0.2092   19.090   0.3298   19.610   0.2574 -0.5138000 0.4183000 
1 1 1   10   12   49 o   6.1760   0.3643   6.0300   0.6102   6.3230   0.3982 -0.2937000 0.7286000 
1 1 1   10   12   50 o   1.9770   0.5920   2.2590   0.9320   1.6950   0.7303 0.5640000 1.184000 
1 1 1   10   12   51 o   16.120   0.2170   16.110   0.3488   16.140   0.2581 -0.3620000E-01 0.4339000 
1 1 1   10   12   52 o   2.5290   0.6503   2.5730   1.0140   2.4850   0.8142 0.8764000E-01 1.301000 
1 1 1   10   12   53 o   10.160   0.2627   10.150   0.4305   10.170   0.3012 -0.2029000E-01 0.5253000 
1 1 1   10   12   54 o   2.9240   0.6029   2.3950   0.9729   3.4520   0.7122 -1.056000 1.206000 
1 1 1   10   12   55 o   7.7540   0.3171   7.7940   0.5169   7.7130   0.3674 0.8117000E-01 0.6342000 
1 1 1   10   12   56 f   9.2020   0.2859   8.9160   0.4774   9.4880   0.3148 -0.5727000 0.5719000 
1 1 1   10   12   57 o   6.8520   0.3575   7.0360   0.5823   6.6680   0.4148 0.3672000 0.7149000 
1 1 1   10   12   58 o   7.9830   0.3256   8.1970   0.5203   7.7700   0.3915 0.4268000 0.6511000 
1 1 1   10   12   59 o   6.5700   0.3006   6.5020   0.4019   6.6370   0.4471 -0.1349000 0.6012000 
1 1 1   10   12   60 o   3.7630   0.5039   3.0650   0.7859   4.4600   0.6308 -1.396000 1.008000 
1 1 1   10   12   61 o   4.6730   0.4171   4.3120   0.6090   5.0340   0.5700 -0.7221000 0.8341000 
1 1 1   10   12   62 o   8.2880   0.3416   7.3990   0.5859   9.1770   0.3513 -1.778000 0.6832000 
1 1 1   10   12   63 o   4.6360   0.7603   6.0410   1.1960   3.2310   0.9388 2.809000 1.521000 
1 1 1   10   12   64 o   8.8230   0.2903   8.4570   0.4053   9.1890   0.4156 -0.7320000 0.5805000 
1 1 1   10   12   65 o   5.5540   0.4043   5.5920   0.5109   5.5150   0.6268 0.7646000E-01 0.8086000 
1 1 1   10   12   66 o   9.5470   0.2469   9.1940   0.3561   9.8990   0.3421 -0.7050000 0.4938000 
1 1 1   10   12   67 o   7.4480   0.4599   7.2500   0.8316   7.6470   0.3928 -0.3974000 0.9197000 
1 1 1   10   12   68 o   6.9990   0.5306   6.7040   0.8925   7.2950   0.5743 -0.5904000 1.061000 
1 1 1   10   12   69 o   6.3030   0.5852   7.0800   0.8586   5.5250   0.7954 1.556000 1.170000 
1 1 1   10   12   70 o   5.8320   0.4946   5.0280   0.8750   6.6360   0.4612 -1.608000 0.9891000 
1 1 1   10   12   71 o   3.7170   0.5315   3.6320   0.7424   3.8010   0.7609 -0.1687000 1.063000 
1 1 1   10   12   72 o   2.9140   0.6039   2.8870   0.8319   2.9420   0.8758 -0.5553000E-01 1.208000 
1 1 1   10   12   73 o   5.9540   0.3362   6.1200   0.4569   5.7880   0.4933 0.3324000 0.6723000 
1 1 1   10   12   74 o   3.0260   0.5784   3.5510   0.7586   2.5010   0.8734 1.050000 1.157000 
1 1 1   10   12   75 o   9.2160   0.2386   9.4350   0.3238   8.9970   0.3505 0.4382000 0.4772000 
1 1 1   10   12   76 o   6.7060   0.3079   7.1080   0.3912   6.3050   0.4756 0.8028000 0.6159000 
1 1 1   10   12   77 o   4.7980   0.4112   3.9980   0.6309   5.5980   0.5277 -1.600000 0.8225000 
1 1 1   10   12   78 o   4.4480   0.4590   5.2260   0.4746   3.6710   0.7859 1.556000 0.9180000 
1 1 1   10   12   79 o   3.0700   0.5571   3.4450   0.7008   2.6940   0.8661 0.7508000 1.114000 
1 1 1   10   12   80 o   4.0770   0.4458   4.0030   0.6323   4.1520   0.6287 -0.1489000 0.8916000 
1 1 1   10   12   81 o   4.6130   0.3831   4.4880   0.5307   4.7390   0.5526 -0.2506000 0.7661000 
1 1 1   10   12   82 o   2.1300   0.5699   2.0650   0.7914   2.1960   0.8203 -0.1311000 1.140000 
1 1 1   10   12   83 o   3.5420   0.4967   3.6230   0.6240   3.4610   0.7728 0.1621000 0.9933000 
1 1 1   10   12   84 o   6.6530   0.2930   6.5110   0.3912   6.7960   0.4361 -0.2844000 0.5859000 
1 1 1   10   12   85 o   2.4460   0.5628   2.8600   0.7828   2.0320   0.8087 0.8276000 1.126000 
1 1 1   10   12   86 o   7.9090   0.2764   8.0150   0.3192   7.8030   0.4514 0.2123000 0.5529000 
1 1 1   10   12   87 o   2.2670   0.5440   1.6750   0.7217   2.8600   0.8142 -1.185000 1.088000 
1 1 1   10   12   88 o   2.2390   0.5677   1.9960   0.7676   2.4810   0.8367 -0.4853000 1.135000 
1 1 1   10   12   89 o   2.8290   0.6123   3.0700   0.7729   2.5880   0.9499 0.4819000 1.225000 
1 1 1   10   12   90 o   2.6520   0.5685   3.2790   0.7435   2.0240   0.8602 1.255000 1.137000 
1 1 1   10   12   91 o   2.0250   0.5637   1.8590   0.7667   2.1910   0.8265 -0.3325000 1.127000 
1 1 1   10   12   92 o   2.2090   0.5720   2.1910   0.7712   2.2280   0.8449 -0.3745000E-01 1.144000 
1 1 1   10   12   93 o   2.7940   0.5886   2.9600   0.7123   2.6270   0.9373 0.3323000 1.177000 
1 1 1   10   12   94 o   2.6140   0.5992   3.1000   0.6924   2.1290   0.9781 0.9708000 1.198000 
1 1 1   10   12   95 o   1.6730   0.5311   1.5900   0.6957   1.7560   0.8027 -0.1656000 1.062000 
1 1 1   10   12   96 o   2.1450   0.5720   2.3930   0.7748   1.8960   0.8417 0.4969000 1.144000 
1 1 1   10   12   97 o   3.2410   0.5919   3.0590   0.7287   3.4230   0.9330 -0.3640000 1.184000 
1 1 1   10   12   98 o   4.9470   0.4199   4.8610   0.4740   5.0320   0.6934 -0.1705000 0.8399000 
1 1 1   10   12   99 f   2.3270   0.5935   2.2930   0.7703   2.3620   0.9032 -0.6918000E-01 1.187000 
1 1 1   10   12  100 o   5.1960   0.3598   4.3510   0.5404   6.0400   0.4752 -1.690000 0.7196000 
1 1 1   10   14    0 f   8.5410   0.3760   8.5410   0.3760   8.5410   0.3760 0.000000 0.000000 
1 1 1   10   14    1 o   14.340   0.2138   14.400   0.3078   14.270   0.2969 0.1354000 0.4277000 
1 1 1   10   14    2 o   7.1260   0.4105   7.1590   0.7035   7.0930   0.4234 0.6553000E-01 0.8211000 
1 1 1   10   14    3 f   3.1340   0.6728   3.2510   1.0990   3.0180   0.7766 0.2333000 1.346000 
1 1 1   10   14    4 o   9.0520   0.3419   8.9690   0.5852   9.1340   0.3536 -0.1658000 0.6838000 
1 1 1   10   14    5 o   6.0260   0.4250   6.1450   0.7033   5.9060   0.4774 0.2391000 0.8501000 
1 1 1   10   14    6 o   12.580   0.2132   12.700   0.3034   12.460   0.2995 0.2382000 0.4264000 
1 1 1   10   14    7 o   14.560   0.2098   14.770   0.2925   14.350   0.3008 0.4187000 0.4195000 
1 1 1   10   14    8 o   14.530   0.2075   14.780   0.2907   14.280   0.2962 0.4974000 0.4150000 
1 1 1   10   14    9 o   3.6880   0.5163   3.1770   0.7963   4.2000   0.6575 -1.023000 1.033000 
1 1 1   10   14   10 o   4.9130   0.4155   4.7750   0.5867   5.0510   0.5886 -0.2761000 0.8311000 
1 1 1   10   14   11 o   17.250   0.2389   16.860   0.2994   17.630   0.3725 -0.7723000 0.4779000 
1 1 1   10   14   12 o   5.3730   0.3892   5.2970   0.5434   5.4490   0.5573 -0.1520000 0.7784000 
1 1 1   10   14   13 o   2.7750   0.5839   3.1010   0.7812   2.4490   0.8679 0.6523000 1.168000 
1 1 1   10   14   14 o   5.7970   0.3735   5.7710   0.4616   5.8230   0.5873 -0.5222000E-01 0.7470000 
1 1 1   10   14   15 o   8.4740   0.2694   8.4430   0.3512   8.5060   0.4087 -0.6345000E-01 0.5388000 
1 1 1   10   14   16 o   5.2720   0.3588   5.3660   0.5179   5.1790   0.4966 0.1869000 0.7175000 
1 1 1   10   14   17 o   14.810   0.1976   14.830   0.2675   14.800   0.2910 0.3113000E-01 0.3953000 
1 1 1   10   14   18 o   4.6310   0.4174   3.9760   0.6792   5.2860   0.4855 -1.310000 0.8349000 
1 1 1   10   14   19 o   16.240   0.1993   16.170   0.2735   16.310   0.2899 -0.1416000 0.3985000 
1 1 1   10   14   20 o   9.5110   0.2431   9.5890   0.3332   9.4340   0.3540 0.1548000 0.4862000 
1 1 1   10   14   21 o   14.070   0.2028   14.270   0.2779   13.870   0.2956 0.4040000 0.4057000 
1 1 1   10   14   22 o   6.9170   0.3289   6.7030   0.4230   7.1310   0.5038 -0.4278000 0.6579000 
1 1 1   10   14   23 o   6.4340   0.3590   6.7950   0.4208   6.0730   0.5819 0.7222000 0.7181000 
1 1 1   10   14   24 o   10.260   0.2498   10.140   0.3191   10.380   0.3845 -0.2343000 0.4997000 
1 1 1   10   14   25 o   9.0590   0.2678   8.6850   0.3590   9.4320   0.3974 -0.7470000 0.5356000 
1 1 1   10   14   26 o   10.100   0.2539   9.8500   0.3289   10.340   0.3868 -0.4921000 0.5078000 
1 1 1   10   14   27 o   11.340   0.2412   11.630   0.3038   11.040   0.3747 0.5892000 0.4823000 
1 1 1   10   14   28 f   12.030   0.2605   12.340   0.3739   11.720   0.3628 0.6216000 0.5210000 
1 1 1   10   14   29 o   3.1350   0.6659   3.5630   0.9611   2.7070   0.9220 0.8560000 1.332000 
1 1 1   10   14   30 o   7.1260   0.3192   6.8490   0.4596   7.4040   0.4430 -0.5547000 0.6383000 
1 1 1   10   14   31 f   9.0060   0.2647   9.1530   0.3657   8.8590   0.3828 0.2938000 0.5294000 
1 1 1   10   14   32 o   17.050   0.2075   17.160   0.2743   16.940   0.3114 0.2142000 0.4150000 
1 1 1   10   14   33 o   4.8530   0.7620   5.8910   0.5112   3.8150   1.4360 2.076000 1.524000 
1 1 1   10   14   34 o   6.3690   0.6899   7.0770   0.4619   5.6600   1.3000 1.416000 1.380000 
1 1 1   10   14   35 o   12.890   0.4036   12.480   0.3260   13.290   0.7385 -0.8175000 0.8073000 
1 1 1   10   14   36 o   12.270   0.2745   12.540   0.4240   12.000   0.3487 0.5358000 0.5490000 
1 1 1   10   14   37 o   11.480   0.2814   12.040   0.4218   10.930   0.3725 1.109000 0.5628000 
1 1 1   10   14   38 f   13.370   0.3056   13.370   0.3056  ?   ?       ?      ? 
1 1 1   10   14   39 o   8.4370   0.4142   8.4370   0.4142  ?   ?       ?      ? 
1 1 1   10   14   40 o   13.700   0.2538   13.940   0.3172   13.460   0.3962 0.4803000 0.5076000 
1 1 1   10   14   41 o   12.470   0.2534   12.830   0.3278   12.100   0.3866 0.7358000 0.5069000 
1 1 1   10   14   42 o   12.180   0.2682   12.200   0.3538   12.160   0.4032 0.4050000E-01 0.5364000 
1 1 1   10   14   43 o   5.5270   0.5187   5.4630   0.8054   5.5900   0.6539 -0.1271000 1.037000 
1 1 1   10   14   44 o   10.320   0.3233   9.8860   0.4922   10.750   0.4192 -0.8668000 0.6466000 
1 1 1   10   14   45 o   7.5970   0.3920   7.8830   0.5868   7.3110   0.5199 0.5715000 0.7840000 
1 1 1   10   14   46 o   5.0740   0.5567   5.1170   0.8774   5.0310   0.6854 0.8540000E-01 1.113000 
1 1 1   10   14   47 o   3.2740   0.7245   3.1800   1.0960   3.3670   0.9476 -0.1866000 1.449000 
1 1 1   10   14   48 o   16.930   0.2597   17.200   0.3960   16.660   0.3361 0.5418000 0.5194000 
1 1 1   10   14   49 o   7.4620   0.4183   7.5620   0.6669   7.3620   0.5053 0.2001000 0.8367000 
1 1 1   10   14   50 o   13.000   0.3397   13.140   0.5748   12.860   0.3622 0.2778000 0.6794000 
1 1 1   10   14   51 o   14.960   0.3196   15.300   0.5376   14.620   0.3459 0.6840000 0.6393000 
1 1 1   10   14   52 o   3.1930   0.7997   3.5780   1.2730   2.8070   0.9688 0.7711000 1.599000 
1 1 1   10   14   53 o   13.750   0.3414   13.760   0.5786   13.740   0.3625 0.2108000E-01 0.6828000 
1 1 1   10   14   54 o   7.7710   0.5072   6.6940   0.9450   8.8470   0.3690 -2.153000 1.014000 
1 1 1   10   14   55 o   8.2940   0.3673   8.2760   0.6303   8.3110   0.3774 -0.3487000E-01 0.7347000 
1 1 1   10   14   56 o   8.5630   0.3598   8.4420   0.6106   8.6830   0.3808 -0.2417000 0.7196000 
1 1 1   10   14   57 o   5.1440   0.6237   4.6690   1.0470   5.6180   0.6789 -0.9490000 1.247000 
1 1 1   10   14   58 o   3.7030   0.7419   2.7580   1.2520   4.6490   0.7960 -1.892000 1.484000 
1 1 1   10   14   59 o   4.5110   0.8351   5.3750   1.3600   3.6470   0.9694 1.728000 1.670000 
1 1 1   10   14   60 o   6.9660   0.6333   6.5740   1.1820   7.3570   0.4552 -0.7837000 1.267000 
1 1 1   10   14   61 o   4.7050   0.6291   4.3290   1.1300   5.0800   0.5539 -0.7514000 1.258000 
1 1 1   10   14   62 o   8.8290   0.3506   9.4270   0.5738   8.2310   0.4030 1.196000 0.7012000 
1 1 1   10   14   63 o   7.6870   0.4542   8.3630   0.6539   7.0120   0.6306 1.351000 0.9084000 
1 1 1   10   14   64 o   5.0140   0.6232   5.2360   0.9344   4.7920   0.8250 0.4439000 1.246000 
1 1 1   10   14   65 o   5.4040   0.5395   5.2830   0.9427   5.5250   0.5250 -0.2420000 1.079000 
1 1 1   10   14   66 o   9.4730   0.3438   9.6840   0.5388   9.2630   0.4270 0.4204000 0.6875000 
1 1 1   10   14   67 o   2.4290   0.6142   2.0580   0.8544   2.8000   0.8827 -0.7422000 1.228000 
1 1 1   10   14   68 o   13.210   0.2802   12.800   0.4549   13.610   0.3274 -0.8117000 0.5605000 
1 1 1   10   14   69 o   2.3640   0.5889   3.1110   0.9102   1.6180   0.7474 1.493000 1.178000 
1 1 1   10   14   70 o   9.4340   0.2682   9.3360   0.3532   9.5320   0.4037 -0.1955000 0.5364000 
1 1 1   10   14   71 o   4.4940   0.4856   5.2550   0.5799   3.7340   0.7789 1.521000 0.9711000 
1 1 1   10   14   72 o   2.3790   0.6150   2.7100   0.8965   2.0480   0.8422 0.6623000 1.230000 
1 1 1   10   14   73 o   1.9390   0.5640   1.6830   0.7454   2.1940   0.8467 -0.5109000 1.128000 
1 1 1   10   14   74 o   1.9650   0.5566   2.3280   0.8379   1.6010   0.7331 0.7272000 1.113000 
1 1 1   10   14   75 o   5.4860   0.3689   5.5110   0.5310   5.4620   0.5122 0.4885000E-01 0.7378000 
1 1 1   10   14   76 o   3.2880   0.5841   3.3020   0.8325   3.2730   0.8196 0.2886000E-01 1.168000 
1 1 1   10   14   77 o   3.7100   0.5212   3.6670   0.7463   3.7540   0.7278 -0.8709000E-01 1.042000 
1 1 1   10   14   78 o   2.3650   0.5856   2.0760   0.7969   2.6540   0.8583 -0.5782000 1.171000 
1 1 1   10   14   79 f   4.4410   0.4174   4.3460   0.5873   4.5360   0.5933 -0.1896000 0.8349000 
1 1 1   10   14   80 o   2.6060   0.5802   3.0540   0.7851   2.1580   0.8546 0.8955000 1.160000 
1 1 1   10   14   81 o   3.2690   0.5570   2.8810   0.8238   3.6580   0.7500 -0.7770000 1.114000 
1 1 1   10   14   82 o   1.4020   0.4677   1.4830   0.6844   1.3200   0.6375 0.1629000 0.9353000 
1 1 1   10   14   83 o   1.6910   0.5219   1.6470   0.7151   1.7340   0.7603 -0.8652000E-01 1.044000 
1 1 1   10   14   84 o   3.2450   0.5514   3.0570   0.7674   3.4330   0.7919 -0.3762000 1.103000 
1 1 1   10   14   85 o   1.8530   0.5494   1.6090   0.7196   2.0970   0.8305 -0.4880000 1.099000 
1 1 1   10   14   86 o   3.6280   0.6642   3.4880   0.7810   3.7690   1.0750 -0.2807000 1.328000 
1 1 1   10   14   87 o   4.5360   0.5707   3.3580   0.7189   5.7140   0.8865 -2.355000 1.141000 
1 1 1   10   14   88 o   1.9170   0.5746   1.7390   0.7464   2.0960   0.8738 -0.3579000 1.149000 
1 1 1   10   14   89 o   2.9100   0.6839   2.2350   0.7939   3.5860   1.1140 -1.350000 1.368000 
1 1 1   10   14   90 o   2.4840   0.6705   2.1400   0.7847   2.8280   1.0870 -0.6877000 1.341000 
1 1 1   10   14   91 o   1.8210   0.5577   1.3050   0.6209   2.3380   0.9265 -1.033000 1.115000 
1 1 1   10   14   92 o   1.8160   0.5596   1.8240   0.7985   1.8080   0.7843 0.1628000E-01 1.119000 
1 1 1   10   14   93 o   4.3490   0.4679   4.6020   0.6025   4.0960   0.7160 0.5052000 0.9358000 
1 1 1   10   14   94 o   2.9500   0.5847   3.3920   0.8004   2.5090   0.8525 0.8835000 1.169000 
1 1 1   10   14   95 o   1.6750   0.5209   1.5150   0.6779   1.8350   0.7910 -0.3204000 1.042000 
1 1 1   10   14   96 o   2.0130   0.5399   1.3410   0.6559   2.6840   0.8577 -1.342000 1.080000 
1 1 1   10   14   97 o   3.7340   1.2620  ?   ?    3.7340   1.2620      ?      ? 
1 1 1   10   16    0 o   25.700   0.3368   25.700   0.3368   25.700   0.3368 0.000000 0.000000 
1 1 1   10   16    1 o   12.510   0.2526   12.000   0.3573   13.030   0.3572 -1.031000 0.5052000 
1 1 1   10   16    2 o   17.930   0.2303   17.710   0.3276   18.140   0.3239 -0.4224000 0.4607000 
1 1 1   10   16    3 o   15.680   0.2363   15.770   0.3344   15.590   0.3338 0.1810000 0.4725000 
1 1 1   10   16    4 o   19.590   0.2283   19.620   0.3286   19.550   0.3172 0.6720000E-01 0.4567000 
1 1 1   10   16    5 o   20.340   0.2330   20.530   0.3294   20.150   0.3295 0.3811000 0.4659000 
1 1 1   10   16    6 o   8.6730   0.2887   8.7780   0.4082   8.5670   0.4085 0.2107000 0.5775000 
1 1 1   10   16    7 o   11.710   0.2541   11.770   0.3596   11.650   0.3590 0.1162000 0.5081000 
1 1 1   10   16    8 o   5.0340   0.4956   5.8810   0.6004   4.1870   0.7887 1.694000 0.9912000 
1 1 1   10   16    9 o   4.4620   0.5180   5.0490   0.6910   3.8740   0.7719 1.175000 1.036000 
1 1 1   10   16   10 o   16.930   0.2300   17.210   0.3246   16.640   0.3259 0.5701000 0.4600000 
1 1 1   10   16   11 o   11.250   0.2666   11.050   0.3921   11.450   0.3612 -0.3993000 0.5331000 
1 1 1   10   16   12 o   25.980   0.2409   25.860   0.3448   26.100   0.3366 -0.2385000 0.4819000 
1 1 1   10   16   13 o   18.790   0.2326   19.250   0.3360   18.330   0.3218 0.9199000 0.4652000 
1 1 1   10   16   14 o   15.650   0.2446   15.620   0.3587   15.680   0.3326 -0.6393000E-01 0.4892000 
1 1 1   10   16   15 o   5.9510   0.4606   6.9340   0.5600   4.9680   0.7315 1.965000 0.9213000 
1 1 1   10   16   16 o   14.770   0.2427   15.170   0.3481   14.370   0.3383 0.8032000 0.4854000 
1 1 1   10   16   17 o   11.530   0.2703   12.040   0.3998   11.030   0.3639 1.008000 0.5406000 
1 1 1   10   16   18 o   7.2460   0.4783   6.8610   0.8395   7.6310   0.4585 -0.7699000 0.9566000 
1 1 1   10   16   19 o   4.5090   0.6683   3.1910   1.2100   5.8260   0.5680 -2.636000 1.337000 
1 1 1   10   16   20 o   7.7870   0.4321   7.3970   0.7463   8.1760   0.4357 -0.7795000 0.8642000 
1 1 1   10   16   22 o   15.630   0.3299   15.800   0.5185   15.450   0.4080 0.3423000 0.6598000 
1 1 1   10   16   23 o   5.6600   0.6056   5.8080   0.9874   5.5110   0.7014 0.2976000 1.211000 
1 1 1   10   16   24 o   5.6780   0.6118   6.1170   0.9540   5.2390   0.7661 0.8776000 1.224000 
1 1 1   10   16   25 o   3.4440   1.2160   3.4440   1.2160  ?   ?       ?      ? 
1 1 1   10   16   26 o   16.370   0.5039   16.370   0.5039  ?   ?       ?      ? 
1 1 1   10   16   27 o   13.040   0.5457   13.040   0.5457  ?   ?       ?      ? 
1 1 1   10   16   28 o   3.8240   0.7190   2.9750   1.1720   4.6730   0.8326 -1.699000 1.438000 
1 1 1   10   16   29 o   14.400   0.3033   14.460   0.4421   14.340   0.4154 0.1206000 0.6067000 
1 1 1   10   16   30 o   12.830   0.3136   12.620   0.4562   13.040   0.4305 -0.4147000 0.6272000 
1 1 1   10   16   31 o   6.6720   0.4938   6.2870   0.7835   7.0570   0.6014 -0.7695000 0.9877000 
1 1 1   10   16   32 o   16.600   0.2850   16.680   0.4229   16.520   0.3822 0.1611000 0.5700000 
1 1 1   10   16   33 f   11.630   0.3254   11.680   0.5090   11.580   0.4057 0.9763000E-01 0.6509000 
1 1 1   10   16   34 o   8.3760   0.4180   7.9000   0.6937   8.8510   0.4665 -0.9516000 0.8359000 
1 1 1   10   16   35 o   4.3940   0.7521   3.8880   1.2330   4.9010   0.8622 -1.013000 1.504000 
1 1 1   10   16   36 o   10.450   0.3545   9.9200   0.5645   10.980   0.4288 -1.063000 0.7089000 
1 1 1   10   16   37 o   9.4040   0.3864   9.7490   0.5982   9.0600   0.4893 0.6895000 0.7728000 
1 1 1   10   16   38 o   17.040   0.2821   17.010   0.4322   17.070   0.3627 -0.5918000E-01 0.5642000 
1 1 1   10   16   39 o   5.9580   0.9464   7.0620   0.8274   4.8550   1.7020 2.207000 1.893000 
1 1 1   10   16   40 o   2.4110   0.7982   2.9740   1.3400   1.8470   0.8676 1.127000 1.596000 
1 1 1   10   16   41 o   5.7570   0.5857   5.5590   0.9435   5.9550   0.6942 -0.3956000 1.171000 
1 1 1   10   16   42 o   4.6560   0.9463   5.2690   1.0460   4.0420   1.5770 1.228000 1.893000 
1 1 1   10   16   43 o   5.9500   0.9473   7.0210   0.7811   4.8800   1.7260 2.141000 1.895000 
1 1 1   10   16   44 o   9.4230   0.4033   9.0710   0.6366   9.7740   0.4953 -0.7037000 0.8066000 
1 1 1   10   16   45 o   19.170   0.2748   18.950   0.4113   19.390   0.3644 -0.4368000 0.5495000 
1 1 1   10   16   46 f   5.4700   0.6474   5.6870   0.9994   5.2520   0.8233 0.4357000 1.295000 
1 1 1   10   16   47 o   5.2700   0.6671   4.8570   1.1160   5.6840   0.7307 -0.8265000 1.334000 
1 1 1   10   16   48 o   10.500   0.3714   10.050   0.6024   10.940   0.4344 -0.8971000 0.7427000 
1 1 1   10   16   49 o   6.9090   0.5138   6.7320   0.8277   7.0870   0.6091 -0.3551000 1.028000 
1 1 1   10   16   50 o   7.7060   0.4652   7.9160   0.7453   7.4960   0.5569 0.4200000 0.9303000 
1 1 1   10   16   51 o   6.2070   0.5654   6.4610   0.8566   5.9520   0.7381 0.5091000 1.131000 
1 1 1   10   16   52 o   12.100   0.4325   12.050   0.7618   12.150   0.4097 -0.1057000 0.8650000 
1 1 1   10   16   53 o   4.7620   0.8698   5.7210   1.4500   3.8030   0.9610 1.918000 1.740000 
1 1 1   10   16   54 o   5.8140   0.6027   5.3220   1.0310   6.3070   0.6237 -0.9854000 1.205000 
1 1 1   10   16   55 o   3.7200   0.7836   3.5740   1.2020   3.8650   1.0060 -0.2906000 1.567000 
1 1 1   10   16   56 o   6.0340   0.5483   6.6710   0.7970   5.3980   0.7533 1.273000 1.097000 
1 1 1   10   16   57 o   4.6440   0.9140   4.8740   1.0930   4.4140   1.4650 0.4596000 1.828000 
1 1 1   10   16   58 o   4.6380   0.8431   5.7480   0.9392   3.5280   1.4000 2.220000 1.686000 
1 1 1   10   16   59 o   3.0070   0.7733   2.9080   1.1630   3.1060   1.0190 -0.1983000 1.547000 
1 1 1   10   16   60 o   8.6650   0.5266   9.7050   0.5777   7.6240   0.8805 2.081000 1.053000 
1 1 1   10   16   61 o   6.7240   0.4734   7.0460   0.7395   6.4010   0.5912 0.6451000 0.9468000 
1 1 1   10   16   62 o   4.9600   0.5664   5.7820   0.8570   4.1380   0.7407 1.645000 1.133000 
1 1 1   10   16   63 o   7.2610   0.4293   6.7330   0.7506   7.7890   0.4168 -1.056000 0.8585000 
1 1 1   10   16   64 o   6.6730   0.4239   6.6090   0.7125   6.7380   0.4596 -0.1292000 0.8479000 
1 1 1   10   16   65 o   2.1760   0.6497   2.7830   1.0750   1.5690   0.7296 1.214000 1.299000 
1 1 1   10   16   66 o   6.4390   0.5047   5.2800   0.8797   7.5980   0.4948 -2.318000 1.009000 
1 1 1   10   16   67 o   4.4610   0.5753   3.9770   0.9941   4.9450   0.5794 -0.9685000 1.151000 
1 1 1   10   16   68 o   3.6760   0.6341   3.2440   1.0580   4.1090   0.6997 -0.8654000 1.268000 
1 1 1   10   16   69 o   3.0530   0.6985   3.4070   1.0970   2.6990   0.8649 0.7087000 1.397000 
1 1 1   10   16   70 o   2.8290   0.6966   2.8920   1.0820   2.7670   0.8771 0.1252000 1.393000 
1 1 1   10   16   71 o   3.0460   0.6668   2.7040   1.0520   3.3870   0.8196 -0.6831000 1.334000 
1 1 1   10   16   72 o   2.5890   0.6747   3.1910   1.0710   1.9870   0.8206 1.204000 1.349000 
1 1 1   10   16   73 o   1.6890   0.5294   1.4600   0.6809   1.9180   0.8107 -0.4576000 1.059000 
1 1 1   10   16   74 o   1.6000   0.5020   2.0410   0.8217   1.1590   0.5770 0.8829000 1.004000 
1 1 1   10   16   75 o   3.0210   0.6411   2.9780   0.8342   3.0650   0.9737 -0.8749000E-01 1.282000 
1 1 1   10   16   76 f   3.6970   0.5665   2.9920   0.8116   4.4030   0.7907 -1.411000 1.133000 
1 1 1   10   16   77 o   4.3480   0.4954   3.9990   0.6365   4.6960   0.7593 -0.6975000 0.9908000 
1 1 1   10   16   78 o   5.8470   0.3726   5.3680   0.4583   6.3260   0.5877 -0.9579000 0.7453000 
1 1 1   10   16   79 o   4.4160   0.4623   3.9160   0.6917   4.9160   0.6136 -1.001000 0.9246000 
1 1 1   10   16   80 o   2.0430   0.5667   1.6210   0.7348   2.4650   0.8630 -0.8439000 1.133000 
1 1 1   10   16   81 o   2.3970   0.5981   1.9420   0.8020   2.8530   0.8874 -0.9108000 1.196000 
1 1 1   10   16   82 o   3.3070   0.6431   3.1430   0.8746   3.4710   0.9432 -0.3273000 1.286000 
1 1 1   10   16   83 o   2.1240   0.6168   1.8840   0.8222   2.3650   0.9196 -0.4809000 1.234000 
1 1 1   10   16   84 o   4.4270   0.5096   4.0430   0.7290   4.8110   0.7124 -0.7675000 1.019000 
1 1 1   10   16   85 o   2.9440   0.6916   2.9290   0.7627   2.9580   1.1540 -0.2871000E-01 1.383000 
1 1 1   10   16   86 o   2.9730   0.6048   3.2190   0.7428   2.7280   0.9545 0.4908000 1.210000 
1 1 1   10   16   87 o   2.0550   0.5649   2.0990   0.7794   2.0110   0.8180 0.8789000E-01 1.130000 
1 1 1   10   16   88 o   3.3730   0.5294   3.3650   0.7246   3.3820   0.7719 -0.1653000E-01 1.059000 
1 1 1   10   16   89 o   1.7080   0.5289   1.7570   0.7480   1.6590   0.7481 0.9763000E-01 1.058000 
1 1 1   10   16   90 o   3.3110   0.6252   3.2610   0.9197   3.3610   0.8471 -0.1003000 1.250000 
1 1 1   10   16   91 o   1.8970   0.5745   1.6850   0.7780   2.1090   0.8455 -0.4234000 1.149000 
1 1 1   10   16   92 o   2.3710   0.6261   2.0250   0.8751   2.7170   0.8956 -0.6924000 1.252000 
1 1 1   10   18    0 o   16.540   0.3963   16.540   0.3963   16.540   0.3963 0.000000 0.000000 
1 1 1   10   18    1 o   11.070   0.3268   10.870   0.4739   11.280   0.4503 -0.4125000 0.6537000 
1 1 1   10   18    2 o   3.6780   0.7755   3.4200   1.1120   3.9360   1.0820 -0.5160000 1.551000 
1 1 1   10   18    3 o   8.9570   0.3750   8.9240   0.5491   8.9890   0.5108 -0.6544000E-01 0.7499000 
1 1 1   10   18    4 o   5.8150   0.5560   5.8500   0.7734   5.7810   0.7989 0.6963000E-01 1.112000 
1 1 1   10   18    5 o   13.550   0.2978   13.240   0.4301   13.870   0.4120 -0.6314000 0.5956000 
1 1 1   10   18    6 o   10.690   0.3721   10.610   0.5941   10.770   0.4481 -0.1550000 0.7441000 
1 1 1   10   18    7 o   15.170   0.3193   15.450   0.5074   14.890   0.3876 0.5603000 0.6385000 
1 1 1   10   18    8 o   4.6170   0.7107   5.1240   0.9626   4.1100   1.0460 1.014000 1.421000 
1 1 1   10   18    9 o   13.700   0.3096   13.980   0.4525   13.420   0.4227 0.5623000 0.6192000 
1 1 1   10   18   10 o   2.1360   0.6432   1.6500   0.7965   2.6230   1.0100 -0.9727000 1.286000 
1 1 1   10   18   11 o   5.1990   0.5819   5.3920   0.8003   5.0070   0.8449 0.3846000 1.164000 
1 1 1   10   18   12 o   5.2520   0.5586   5.9490   0.6870   4.5560   0.8811 1.393000 1.117000 
1 1 1   10   18   13 o   2.0610   0.6555   1.7770   0.8404   2.3460   1.0060 -0.5697000 1.311000 
1 1 1   10   18   14 o   7.7590   0.5825   7.4900   0.5828   8.0280   1.0090 -0.5381000 1.165000 
1 1 1   10   18   15 o   6.7970   0.6534   5.8730   0.6917   7.7210   1.1090 -1.848000 1.307000 
1 1 1   10   18   16 o   5.9800   0.7228   5.3950   0.7972   6.5640   1.2060 -1.170000 1.446000 
1 1 1   10   18   17 o   2.3330   0.7165   2.5000   1.0550   2.1650   0.9701 0.3349000 1.433000 
1 1 1   10   18   18 o   12.320   0.3121   11.880   0.4582   12.760   0.4238 -0.8786000 0.6241000 
1 1 1   10   18   19 o   2.2370   0.6832   2.2550   0.9677   2.2190   0.9648 0.3605000E-01 1.366000 
1 1 1   10   18   20 o   2.5210   0.7361   2.7500   1.0530   2.2910   1.0290 0.4589000 1.472000 
1 1 1   10   18   21 o   3.2900   0.8018   2.7330   1.0600   3.8470   1.2030 -1.114000 1.604000 
1 1 1   10   18   22 o   3.5810   0.7987   3.0510   1.0880   4.1100   1.1690 -1.059000 1.597000 
1 1 1   10   18   23 o   15.480   0.2934   14.900   0.3738   16.070   0.4523 -1.168000 0.5868000 
1 1 1   10   18   24 o   6.5620   0.5078   6.7650   0.6614   6.3580   0.7708 0.4072000 1.016000 
1 1 1   10   18   25 o   11.310   0.3415   10.950   0.4520   11.680   0.5121 -0.7264000 0.6831000 
1 1 1   10   18   26 o   2.9710   0.7427   2.1640   0.9542   3.7780   1.1380 -1.614000 1.485000 
1 1 1   10   18   27 f   12.880   0.3276   12.900   0.4228   12.850   0.5004 0.4916000E-01 0.6551000 
1 1 1   10   18   28 o   6.3630   0.5878   5.1830   0.8981   7.5430   0.7587 -2.360000 1.176000 
1 1 1   10   18   29 o   6.8950   0.4881   7.0890   0.6352   6.7020   0.7414 0.3871000 0.9763000 
1 1 1   10   18   30 o   2.6430   0.7465   2.9190   1.0960   2.3670   1.0140 0.5519000 1.493000 
1 1 1   10   18   31 o   7.5470   0.4537   7.7280   0.6192   7.3650   0.6632 0.3635000 0.9073000 
1 1 1   10   18   32 o   4.6700   0.7361   4.9810   0.9011   4.3580   1.1640 0.6232000 1.472000 
1 1 1   10   18   33 o   8.6150   0.4063   9.0400   0.5318   8.1910   0.6145 0.8487000 0.8126000 
1 1 1   10   18   34 o   2.2650   0.6954   2.5280   1.0500   2.0020   0.9118 0.5264000 1.391000 
1 1 1   10   18   35 o   6.1120   0.5602   6.6640   0.6846   5.5590   0.8870 1.105000 1.120000 
1 1 1   10   18   36 o   5.5680   0.6496   5.4410   1.0190   5.6950   0.8056 -0.2538000 1.299000 
1 1 1   10   18   37 o   6.0100   0.5663   5.3580   0.8809   6.6630   0.7119 -1.305000 1.133000 
1 1 1   10   18   38 o   6.5650   0.5170   7.1580   0.6839   5.9710   0.7755 1.187000 1.034000 
1 1 1   10   18   39 o   6.7520   0.4869   6.8150   0.6684   6.6890   0.7082 0.1265000 0.9738000 
1 1 1   10   18   40 o   8.5210   0.4212   8.3630   0.6020   8.6780   0.5891 -0.3141000 0.8423000 
1 1 1   10   18   41 o   2.9330   0.7725   3.1260   1.1110   2.7390   1.0730 0.3869000 1.545000 
1 1 1   10   18   42 f   2.7380   0.7309   2.1190   0.9612   3.3560   1.1010 -1.237000 1.462000 
1 1 1   10   18   43 o   9.8570   0.3903   10.130   0.5931   9.5840   0.5074 0.5457000 0.7805000 
1 1 1   10   18   44 o   4.3180   0.7622   3.7590   1.2360   4.8780   0.8922 -1.120000 1.524000 
1 1 1   10   18   45 o   3.5570   0.7594   3.0270   1.1230   4.0870   1.0230 -1.060000 1.519000 
1 1 1   10   18   46 o   4.7990   0.8539   5.4440   0.8952   4.1540   1.4540 1.291000 1.708000 
1 1 1   10   18   47 o   2.9570   0.7403   2.6600   1.0090   3.2530   1.0830 -0.5928000 1.481000 
1 1 1   10   18   48 o   3.7680   0.7182   2.5880   1.1070   4.9480   0.9155 -2.360000 1.436000 
1 1 1   10   18   49 o   3.0420   0.8642   3.2460   1.1710   2.8380   1.2710 0.4080000 1.728000 
1 1 1   10   18   50 o   2.9110   0.8706   2.3760   1.0550   3.4460   1.3850 -1.070000 1.741000 
1 1 1   10   18   51 o   8.6730   0.5580   9.2930   0.5863   8.0530   0.9495 1.240000 1.116000 
1 1 1   10   18   52 o   5.1080   0.6280   5.8840   0.8342   4.3310   0.9389 1.553000 1.256000 
1 1 1   10   18   53 o   6.3930   0.5093   6.8930   0.7652   5.8940   0.6722 0.9992000 1.019000 
1 1 1   10   18   54 o   4.6390   0.7843   5.8610   0.8686   3.4180   1.3060 2.443000 1.569000 
1 1 1   10   18   55 o   6.9410   0.6329   6.9190   0.7857   6.9630   0.9925 -0.4342000E-01 1.266000 
1 1 1   10   18   56 f   2.8470   0.7533   3.0790   1.1210   2.6150   1.0070 0.4642000 1.507000 
1 1 1   10   18   57 o   6.7160   0.4802   5.9280   0.7892   7.5040   0.5472 -1.576000 0.9604000 
1 1 1   10   18   58 o   2.9900   0.7216   3.7150   1.0960   2.2640   0.9394 1.451000 1.443000 
1 1 1   10   18   59 o   4.0250   0.6959   4.0990   0.9939   3.9500   0.9742 0.1483000 1.392000 
1 1 1   10   18   60 o   2.0390   0.6616   1.7730   0.8283   2.3040   1.0320 -0.5313000 1.323000 
1 1 1   10   18   61 o   4.0580   0.7480   3.5450   1.0160   4.5700   1.0980 -1.025000 1.496000 
1 1 1   10   18   62 o   2.4940   0.7288   2.5020   0.9985   2.4860   1.0620 0.1667000E-01 1.458000 
1 1 1   10   18   63 o   3.3930   0.6752   4.4010   0.8853   2.3860   1.0200 2.016000 1.350000 
1 1 1   10   18   64 f   3.8050   0.6755   3.2720   1.0110   4.3380   0.8958 -1.066000 1.351000 
1 1 1   10   18   65 o   4.2640   0.6337   3.4890   1.0310   5.0390   0.7373 -1.550000 1.267000 
1 1 1   10   18   66 o   2.6430   0.7367   2.8500   1.0250   2.4360   1.0590 0.4137000 1.473000 
1 1 1   10   18   67 o   2.6680   0.6386   1.8020   0.8329   3.5340   0.9683 -1.732000 1.277000 
1 1 1   10   18   68 f   2.1110   0.6279   2.2190   0.9413   2.0030   0.8313 0.2161000 1.256000 
1 1 1   10   18   69 o   2.0720   0.6736   2.4830   1.1110   1.6600   0.7623 0.8230000 1.347000 
1 1 1   10   18   70 o   6.2120   0.5731   5.6820   1.0530   6.7430   0.4516 -1.061000 1.146000 
1 1 1   10   18   71 o   2.6480   0.7253   2.6910   1.1260   2.6040   0.9145 0.8666000E-01 1.451000 
1 1 1   10   18   72 o   2.4170   0.6782   2.2620   1.0240   2.5710   0.8891 -0.3091000 1.356000 
1 1 1   10   18   73 o   3.5150   0.6282   3.4870   0.9618   3.5430   0.8084 -0.5577000E-01 1.256000 
1 1 1   10   18   74 o   2.8420   0.7097   3.0080   1.0930   2.6760   0.9055 0.3326000 1.419000 
1 1 1   10   18   75 o   3.1700   0.6819   2.9800   1.0750   3.3600   0.8395 -0.3792000 1.364000 
1 1 1   10   18   76 o   2.1230   0.6367   1.8630   0.8348   2.3830   0.9614 -0.5195000 1.273000 
1 1 1   10   18   77 o   2.4660   0.6595   1.9570   0.8568   2.9750   1.0030 -1.017000 1.319000 
1 1 1   10   18   78 o   2.8300   0.6758   3.0930   0.9419   2.5660   0.9694 0.5269000 1.352000 
1 1 1   10   18   79 o   3.3320   0.7503   3.3060   0.9053   3.3580   1.1970 -0.5204000E-01 1.501000 
1 1 1   10   18   80 o   2.2930   0.6936   2.2460   0.9011   2.3400   1.0550 -0.9466000E-01 1.387000 
1 1 1   10   18   81 o   2.0750   0.6070   2.0190   0.8606   2.1310   0.8562 -0.1126000 1.214000 
1 1 1   10   18   82 o   1.9630   0.5802   1.7160   0.7933   2.2100   0.8468 -0.4941000 1.160000 
1 1 1   10   18   83 o   1.6190   0.5290   1.7720   0.7992   1.4660   0.6932 0.3056000 1.058000 
1 1 1   10   18   84 o   1.9560   0.5555   1.9740   0.7702   1.9370   0.8006 0.3677000E-01 1.111000 
1 1 1   10   18   85 o   1.6110   0.5084   1.3980   0.6477   1.8250   0.7837 -0.4273000 1.017000 
1 1 1   10   18   86 o   2.0190   0.5594   1.7340   0.7313   2.3050   0.8467 -0.5714000 1.119000 
1 1 1   10   20    0 f   8.4950   1.0890   8.4950   1.0890   8.4950   1.0890 0.000000 0.000000 
1 1 1   10   20    1 o   5.1780   1.0600   5.2430   1.4280   5.1140   1.5660 0.1287000 2.120000 
1 1 1   10   20    2 o   5.6540   0.9999   6.0290   1.4220   5.2800   1.4070 0.7492000 2.000000 
1 1 1   10   20    3 o   6.2930   0.6477   7.1410   0.7805   5.4440   1.0340 1.696000 1.295000 
1 1 1   10   20    4 o   2.1000   0.6790   1.8420   0.8834   2.3580   1.0320 -0.5159000 1.358000 
1 1 1   10   20    5 o   4.8360   0.7255   4.9960   0.9707   4.6760   1.0790 0.3199000 1.451000 
1 1 1   10   20    6 o   7.3030   0.5161   7.2540   0.6989   7.3510   0.7596 -0.9732000E-01 1.032000 
1 1 1   10   20    7 o   9.7900   0.4098   10.140   0.5371   9.4460   0.6192 0.6896000 0.8197000 
1 1 1   10   20    8 o   7.0900   0.6068   6.9800   0.7174   7.2000   0.9788 -0.2193000 1.214000 
1 1 1   10   20    9 o   3.5060   0.8604   3.6970   1.0910   3.3150   1.3300 0.3820000 1.721000 
1 1 1   10   20   10 o   10.300   0.4569   10.450   0.5251   10.160   0.7478 0.2847000 0.9138000 
1 1 1   10   20   11 o   3.5830   0.8944   3.1010   1.1480   4.0650   1.3710 -0.9640000 1.789000 
1 1 1   10   20   12 o   9.1920   0.4495   8.6460   0.5772   9.7390   0.6893 -1.093000 0.8991000 
1 1 1   10   20   13 o   2.8300   0.8041   3.0980   1.1490   2.5620   1.1250 0.5360000 1.608000 
1 1 1   10   20   14 o   3.7370   0.8553   3.7310   1.1490   3.7440   1.2670 -0.1340000E-01 1.711000 
1 1 1   10   20   15 o   6.6890   0.5460   6.7500   0.7534   6.6280   0.7905 0.1215000 1.092000 
1 1 1   10   20   16 o   3.5410   0.8373   3.6630   1.1320   3.4190   1.2340 0.2443000 1.675000 
1 1 1   10   20   17 o   7.6150   0.4890   7.5420   0.6439   7.6870   0.7361 -0.1452000 0.9779000 
1 1 1   10   20   18 o   5.1340   0.8027   5.4190   0.9138   4.8490   1.3200 0.5697000 1.605000 
1 1 1   10   20   19 o   10.400   0.4325   9.1860   0.5539   11.620   0.6643 -2.431000 0.8649000 
1 1 1   10   20   20 o   3.3530   0.8890   3.1720   1.1790   3.5340   1.3310 -0.3622000 1.778000 
1 1 1   10   20   21 o   4.5740   0.8282   3.8250   1.2300   5.3220   1.1100 -1.497000 1.656000 
1 1 1   10   20   22 o   9.0370   0.4497   8.7850   0.5767   9.2890   0.6902 -0.5039000 0.8994000 
1 1 1   10   20   23 o   9.6150   0.4252   9.9250   0.5001   9.3060   0.6878 0.6195000 0.8504000 
1 1 1   10   20   24 o   3.0520   0.8077   3.3500   1.1300   2.7540   1.1550 0.5965000 1.615000 
1 1 1   10   20   25 o   5.8660   0.6902   5.4190   0.9062   6.3130   1.0410 -0.8935000 1.380000 
1 1 1   10   20   26 o   10.640   0.3897   9.4490   0.5248   11.840   0.5763 -2.386000 0.7794000 
1 1 1   10   20   27 o   4.2360   0.8164   4.1000   1.0840   4.3730   1.2210 -0.2729000 1.633000 
1 1 1   10   20   28 o   3.1540   0.8160   2.9240   1.0730   3.3830   1.2290 -0.4595000 1.632000 
1 1 1   10   20   29 o   4.2410   0.8143   4.4450   0.9475   4.0360   1.3250 0.4089000 1.629000 
1 1 1   10   20   30 o   5.7900   0.6321   5.0060   0.8804   6.5740   0.9071 -1.568000 1.264000 
1 1 1   10   20   31 o   2.6460   0.7637   2.3870   0.9699   2.9040   1.1800 -0.5172000 1.527000 
1 1 1   10   20   32 o   6.8930   0.5658   5.7030   0.7423   8.0840   0.8541 -2.381000 1.132000 
1 1 1   10   20   33 o   2.8590   0.7709   2.1800   0.9300   3.5380   1.2300 -1.358000 1.542000 
1 1 1   10   20   34 o   2.9100   0.7652   3.0620   0.9916   2.7570   1.1660 0.3045000 1.530000 
1 1 1   10   20   35 o   5.5550   0.7126   5.6830   0.8136   5.4280   1.1700 0.2541000 1.425000 
1 1 1   10   20   36 o   2.4950   0.7365   2.8060   1.0560   2.1840   1.0270 0.6219000 1.473000 
1 1 1   10   20   37 o   5.4910   0.6610   5.2200   0.7625   5.7620   1.0800 -0.5422000 1.322000 
1 1 1   10   20   38 o   2.7110   0.7419   2.9890   0.9946   2.4340   1.1010 0.5545000 1.484000 
1 1 1   10   20   39 o   7.4190   0.4799   7.4190   0.4799  ?   ?       ?      ? 
1 1 1   10   20   40 o   2.4400   0.7360   1.9820   0.8451   2.8980   1.2050 -0.9159000 1.472000 
1 1 1   10   20   41 o   3.1170   0.8906   3.1170   0.8906  ?   ?       ?      ? 
1 1 1   10   20   42 o   2.1670   0.8716   2.1670   0.8716  ?   ?       ?      ? 
1 1 1   10   20   43 o   2.3150   0.8698   2.3150   0.8698  ?   ?       ?      ? 
1 1 1   10   20   44 o   1.9400   0.6121   1.8000   0.7967   2.0810   0.9295 -0.2812000 1.224000 
1 1 1   10   20   45 o   3.6520   0.6627   2.8810   0.9533   4.4230   0.9208 -1.543000 1.325000 
1 1 1   10   20   46 o   3.0960   0.6990   2.5390   0.8680   3.6530   1.0960 -1.115000 1.398000 
1 1 1   10   20   47 o   2.1870   0.6624   2.0040   0.8692   2.3690   0.9997 -0.3650000 1.325000 
1 1 1   10   20   48 o   2.5860   0.7472   2.4230   1.0630   2.7490   1.0510 -0.3256000 1.494000 
1 1 1   10   20   49 o   2.5960   0.7272   2.0420   0.8242   3.1490   1.1980 -1.107000 1.454000 
1 1 1   10   20   50 o   2.7070   0.7023   3.0670   0.9363   2.3470   1.0470 0.7199000 1.405000 
1 1 1   10   20   51 o   2.4340   0.6633   1.6970   0.7745   3.1710   1.0770 -1.475000 1.327000 
1 1 1   10   20   52 o   2.5210   0.7557   2.7070   1.1470   2.3340   0.9839 0.3730000 1.511000 
1 1 1   10   20   53 o   4.0970   0.7574   3.6360   1.2450   4.5580   0.8637 -0.9215000 1.515000 
1 1 1   10   20   54 o   2.7610   0.7564   3.5800   1.2240   1.9420   0.8885 1.638000 1.513000 
1 1 1   10   20   55 o   3.0770   0.7521   4.0400   1.1850   2.1150   0.9262 1.925000 1.504000 
1 1 1   10   20   56 o   2.3620   0.6375   1.6820   0.7853   3.0430   1.0040 -1.362000 1.275000 
1 1 1   10   20   57 o   2.6640   0.6975   2.6960   0.9620   2.6320   1.0100 0.6473000E-01 1.395000 
1 1 1   10   20   58 o   4.3930   0.5981   4.5630   0.7963   4.2220   0.8925 0.3410000 1.196000 
1 1 1   10   20   59 o   5.1490   0.5280   4.8970   0.7474   5.4010   0.7460 -0.5046000 1.056000 
1 1 1   10   20   60 o   3.9610   0.6489   3.0570   0.9947   4.8650   0.8335 -1.808000 1.298000 
1 1 1   10   20   61 o   5.2380   0.5082   4.8290   0.7564   5.6470   0.6789 -0.8174000 1.016000 
1 1 1   10   20   62 o   1.8870   0.5819   2.3900   0.9396   1.3850   0.6867 1.005000 1.164000 
1 1 1   10   20   63 o   3.4000   0.6800   2.9160   0.9755   3.8840   0.9476 -0.9684000 1.360000 
1 1 1   10   20   64 o   2.6950   0.6799   2.0900   0.8890   3.3010   1.0290 -1.212000 1.360000 
1 1 1   10   20   65 o   4.5980   0.5565   4.2420   0.8261   4.9530   0.7457 -0.7112000 1.113000 
1 1 1   10   20   66 o   2.2490   0.6210   1.5050   0.7232   2.9930   1.0100 -1.488000 1.242000 
1 1 1   10   20   67 o   2.5610   0.7056   3.0070   1.0630   2.1140   0.9285 0.8933000 1.411000 
1 1 1   10   20   68 o   2.4140   0.7131   2.5820   1.0660   2.2450   0.9471 0.3373000 1.426000 
1 1 1   10   20   69 o   2.6970   0.7363   2.5960   1.0690   2.7990   1.0120 -0.2032000 1.473000 
1 1 1   10   20   70 o   2.2930   0.6562   2.4760   0.9566   2.1110   0.8985 0.3651000 1.312000 
1 1 1   10   20   71 o   2.5080   0.6817   2.5490   0.9570   2.4660   0.9710 0.8291000E-01 1.363000 
1 1 1   10   20   72 o   2.4520   0.6923   2.8900   1.0030   2.0150   0.9546 0.8748000 1.385000 
1 1 1   10   20   73 o   2.3350   0.7040   2.3200   0.9313   2.3500   1.0560 -0.3016000E-01 1.408000 
1 1 1   10   20   74 o   2.4790   0.6095   1.7030   0.7916   3.2550   0.9269 -1.552000 1.219000 
1 1 1   10   20   75 o   2.3810   0.6662   2.3230   0.9323   2.4380   0.9519 -0.1151000 1.332000 
1 1 1   10   20   76 o   3.0720   0.6742   2.6810   0.9643   3.4620   0.9424 -0.7802000 1.348000 
1 1 1   10   20   77 o   2.3280   0.6358   2.3050   0.9264   2.3500   0.8710 -0.4524000E-01 1.272000 
1 1 1   10   20   78 f   2.4980   0.6311   2.3660   0.9091   2.6310   0.8757 -0.2646000 1.262000 
1 1 1   10   20   79 o   2.3440   0.6203   2.5860   0.9222   2.1020   0.8298 0.4837000 1.241000 
1 1 1   10   20   80 o   2.8360   0.7958   3.4810   1.2480   2.1910   0.9878 1.291000 1.592000 
1 1 1   10   22    0 o   3.6130   1.1850   3.6130   1.1850   3.6130   1.1850 0.000000 0.000000 
1 1 1   10   22    1 o   5.8630   0.8773   6.5240   1.1460   5.2030   1.3280 1.321000 1.755000 
1 1 1   10   22    2 o   5.2730   0.6504   5.2830   0.8758   5.2630   0.9618 0.1925000E-01 1.301000 
1 1 1   10   22    3 f   3.1180   0.7955   3.3530   1.1220   2.8830   1.1280 0.4700000 1.591000 
1 1 1   10   22    4 o   3.0970   0.8102   3.1700   1.1470   3.0240   1.1440 0.1454000 1.620000 
1 1 1   10   22    5 f   6.2800   0.5727   5.8280   0.8543   6.7320   0.7630 -0.9038000 1.145000 
1 1 1   10   22    6 o   3.9690   0.7987   3.8200   1.1210   4.1190   1.1380 -0.2985000 1.597000 
1 1 1   10   22    7 o   3.5450   0.8001   3.0930   1.1240   3.9980   1.1390 -0.9049000 1.600000 
1 1 1   10   22    8 o   7.5460   0.4484   7.2050   0.6102   7.8870   0.6571 -0.6817000 0.8968000 
1 1 1   10   22    9 o   3.4820   0.7936   3.1020   1.0850   3.8630   1.1580 -0.7611000 1.587000 
1 1 1   10   22   10 o   5.4740   0.6581   4.7590   0.9894   6.1890   0.8680 -1.430000 1.316000 
1 1 1   10   22   11 o   2.6570   0.7174   1.8540   0.8765   3.4610   1.1360 -1.607000 1.435000 
1 1 1   10   22   12 o   5.9970   0.5563   5.8590   0.8041   6.1350   0.7689 -0.2753000 1.113000 
1 1 1   10   22   13 o   4.7440   0.6554   4.5290   0.9208   4.9590   0.9330 -0.4297000 1.311000 
1 1 1   10   22   14 f   8.8430   0.4896   9.6440   0.5067   8.0420   0.8380 1.602000 0.9793000 
1 1 1   10   22   15 o   6.1570   0.5229   6.0060   0.7540   6.3070   0.7247 -0.3003000 1.046000 
1 1 1   10   22   16 o   4.8970   0.6617   5.8000   0.7734   3.9950   1.0740 1.804000 1.323000 
1 1 1   10   22   17 o   7.9660   0.5185   6.8000   0.6909   9.1320   0.7732 -2.333000 1.037000 
1 1 1   10   22   18 o   3.7670   0.8190   4.2000   1.0070   3.3350   1.2920 0.8653000 1.638000 
1 1 1   10   22   19 f   3.6070   0.7867   2.6120   1.0370   4.6020   1.1830 -1.989000 1.573000 
1 1 1   10   22   20 o   5.0750   0.7184   4.6890   0.9391   5.4610   1.0880 -0.7717000 1.437000 
1 1 1   10   22   21 o   6.0460   0.6081   5.0460   0.8537   7.0460   0.8663 -1.999000 1.216000 
1 1 1   10   22   22 o   4.7160   0.7940   4.3380   0.9390   5.0930   1.2810 -0.7559000 1.588000 
1 1 1   10   22   23 o   4.4170   0.8571   4.3540   1.1890   4.4790   1.2340 -0.1248000 1.714000 
1 1 1   10   22   24 o   3.2730   1.2670  ?   ?    3.2730   1.2670      ?      ? 
1 1 1   10   22   25 o   2.5440   0.7948   2.4120   1.0860   2.6760   1.1610 -0.2635000 1.590000 
1 1 1   10   22   26 o   3.5130   0.8847   4.1320   1.2500   2.8950   1.2520 1.238000 1.769000 
1 1 1   10   22   27 o   6.6880   0.6093   5.1890   0.8989   8.1870   0.8228 -2.998000 1.219000 
1 1 1   10   22   28 o   2.9950   0.8156   3.1970   1.1090   2.7930   1.1970 0.4039000 1.631000 
1 1 1   10   22   29 o   3.9210   0.8205   4.6840   0.9743   3.1590   1.3200 1.525000 1.641000 
1 1 1   10   22   30 o   2.5130   1.0340   2.5130   1.0340  ?   ?       ?      ? 
1 1 1   10   22   31 o   5.5600   0.7672   5.5600   0.7672  ?   ?       ?      ? 
1 1 1   10   22   32 f   5.8110   0.8009   5.8110   0.8009  ?   ?       ?      ? 
1 1 1   10   22   33 o   10.210   0.5067   8.9890   0.7454   11.430   0.6865 -2.441000 1.013000 
1 1 1   10   22   34 o   3.1080   0.8056   2.8160   0.9935   3.4000   1.2680 -0.5844000 1.611000 
1 1 1   10   22   35 o   7.0880   0.5492   7.0880   0.5492  ?   ?       ?      ? 
1 1 1   10   22   36 o   2.2740   0.7130   1.7450   0.8075   2.8020   1.1750 -1.057000 1.426000 
1 1 1   10   22   37 o   6.3420   0.5643   5.3580   0.7089   7.3260   0.8781 -1.968000 1.129000 
1 1 1   10   22   38 o   1.9580   0.6216   2.0160   0.8904   1.9010   0.8677 0.1157000 1.243000 
1 1 1   10   22   39 o   2.3350   0.6804   2.4820   0.9728   2.1870   0.9516 0.2955000 1.361000 
1 1 1   10   22   40 o   2.5760   0.7051   2.1910   0.9233   2.9610   1.0660 -0.7701000 1.410000 
1 1 1   10   22   41 o   2.4440   0.6922   2.3980   0.9401   2.4910   1.0160 -0.9253000E-01 1.384000 
1 1 1   10   22   42 o   3.1850   0.6823   3.6330   0.9052   2.7370   1.0210 0.8955000 1.365000 
1 1 1   10   22   43 o   2.2940   0.6719   2.5670   0.9978   2.0200   0.9001 0.5469000 1.344000 
1 1 1   10   22   44 o   3.2670   0.7191   3.5870   0.9820   2.9470   1.0510 0.6401000 1.438000 
1 1 1   10   22   45 o   1.9530   0.6212   1.6620   0.7846   2.2440   0.9633 -0.5823000 1.242000 
1 1 1   10   22   46 o   3.4390   0.6972   3.2810   0.9768   3.5980   0.9950 -0.3175000 1.394000 
1 1 1   10   22   47 o   2.4940   0.6618   2.9420   0.9581   2.0450   0.9132 0.8969000 1.324000 
1 1 1   10   22   48 o   2.7660   0.6936   3.0460   0.9582   2.4850   1.0030 0.5611000 1.387000 
1 1 1   10   22   49 o   3.2180   0.6369   4.0840   0.8404   2.3530   0.9572 1.731000 1.274000 
1 1 1   10   22   50 o   2.9560   0.6333   1.8910   0.8433   4.0210   0.9451 -2.130000 1.267000 
1 1 1   10   22   51 o   3.2770   0.6708   2.2680   1.0100   4.2860   0.8835 -2.018000 1.342000 
1 1 1   10   22   52 o   2.9460   0.7342   2.4690   1.0610   3.4230   1.0150 -0.9534000 1.468000 
1 1 1   10   22   53 o   2.7120   0.7365   2.9590   0.9834   2.4660   1.0970 0.4930000 1.473000 
1 1 1   10   22   54 o   2.9610   0.7083   1.7000   0.7976   4.2220   1.1710 -2.522000 1.417000 
1 1 1   10   22   55 o   1.9250   0.6129   1.8740   0.8466   1.9750   0.8865 -0.1008000 1.226000 
1 1 1   10   22   56 o   4.4750   0.5867   5.1420   0.6704   3.8070   0.9631 1.336000 1.173000 
1 1 1   10   22   57 o   3.0470   0.6978   2.9850   0.9435   3.1090   1.0280 -0.1238000 1.396000 
1 1 1   10   22   58 o   3.9260   0.6240   3.0240   0.9610   4.8290   0.7962 -1.805000 1.248000 
1 1 1   10   22   59 o   2.3560   0.6840   2.1480   0.9430   2.5640   0.9912 -0.4165000 1.368000 
1 1 1   10   22   60 o   2.3870   0.6761   2.0360   0.9149   2.7390   0.9956 -0.7024000 1.352000 
1 1 1   10   22   61 o   2.8070   0.7206   3.3160   1.0810   2.2970   0.9537 1.019000 1.441000 
1 1 1   10   22   62 o   2.2160   0.6437   1.8600   0.8288   2.5720   0.9851 -0.7113000 1.287000 
1 1 1   10   22   63 o   3.2030   0.5862   1.8140   0.8191   4.5930   0.8388 -2.779000 1.172000 
1 1 1   10   22   64 o   2.1460   0.6838   1.6740   0.7794   2.6180   1.1240 -0.9440000 1.368000 
1 1 1   10   22   65 o   2.3500   0.7017   2.1220   0.8905   2.5780   1.0850 -0.4555000 1.403000 
1 1 1   10   22   66 o   2.3380   0.6914   1.3800   0.6766   3.2960   1.2060 -1.916000 1.383000 
1 1 1   10   22   67 f   1.9300   0.5898   1.4920   0.7214   2.3690   0.9334 -0.8773000 1.180000 
1 1 1   10   22   68 o   2.1730   0.6308   1.9070   0.8459   2.4390   0.9361 -0.5320000 1.262000 
1 1 1   10   22   69 o   2.0490   0.6176   1.7950   0.8172   2.3030   0.9263 -0.5082000 1.235000 
1 1 1   10   22   70 o   2.1690   0.6365   2.0590   0.8909   2.2780   0.9094 -0.2194000 1.273000 
1 1 1   10   22   71 o   2.3450   0.6644   2.4840   0.9617   2.2060   0.9170 0.2777000 1.329000 
1 1 1   10   22   72 o   1.9670   0.9383  ?   ?    1.9670   0.9383      ?      ? 
1 1 1   10   24    0 o   2.3930   0.8549   2.3930   0.8549   2.3930   0.8549 0.000000 0.000000 
1 1 1   10   24    1 o   2.3520   0.5954   2.8140   0.8799   1.8900   0.8024 0.9243000 1.191000 
1 1 1   10   24    2 o   3.1200   0.6013   3.8770   0.7574   2.3630   0.9340 1.515000 1.203000 
1 1 1   10   24    3 o   2.6260   0.6375   2.6010   0.8597   2.6500   0.9416 -0.4971000E-01 1.275000 
1 1 1   10   24    4 o   2.1540   0.6142   2.1510   0.8319   2.1560   0.9039 -0.4564000E-02 1.228000 
1 1 1   10   24    5 o   2.2140   0.6062   1.8820   0.7931   2.5460   0.9170 -0.6643000 1.212000 
1 1 1   10   24    6 f   2.2470   0.6194   2.0110   0.8241   2.4820   0.9249 -0.4710000 1.239000 
1 1 1   10   24    7 o   3.5690   0.5783   2.8630   0.8731   4.2740   0.7587 -1.411000 1.157000 
1 1 1   10   24    8 o   3.3380   0.6418   2.9820   0.9482   3.6950   0.8651 -0.7132000 1.284000 
1 1 1   10   24    9 o   2.8530   0.6890   2.8330   0.9742   2.8740   0.9745 -0.4165000E-01 1.378000 
1 1 1   10   24   10 o   2.6010   0.6637   3.0220   0.9671   2.1790   0.9094 0.8437000 1.327000 
1 1 1   10   24   11 o   2.1040   0.6300   2.2740   0.9290   1.9350   0.8511 0.3392000 1.260000 
1 1 1   10   24   12 o   2.8710   0.6558   2.8850   0.8865   2.8580   0.9666 0.2757000E-01 1.312000 
1 1 1   10   24   13 o   3.5880   0.6133   3.3890   0.8315   3.7860   0.9018 -0.3978000 1.227000 
1 1 1   10   24   14 o   4.7070   0.4993   4.0620   0.7218   5.3520   0.6903 -1.290000 0.9987000 
1 1 1   10   24   15 o   3.1820   0.7352   2.2060   0.8498   4.1570   1.2000 -1.952000 1.470000 
1 1 1   10   24   16 o   3.0020   0.7120   3.0790   0.8311   2.9250   1.1560 0.1535000 1.424000 
1 1 1   10   24   17 o   2.6880   0.8619   2.6880   0.8619  ?   ?       ?      ? 
1 1 1   10   24   18 o   1.7940   0.7794   1.7940   0.7794  ?   ?       ?      ? 
1 1 1   10   24   19 o   1.9370   0.8026   1.9370   0.8026  ?   ?       ?      ? 
1 1 1   10   24   20 o   2.7590   0.8498   2.7590   0.8498  ?   ?       ?      ? 
1 1 1   10   24   21 o   2.5030   0.6730   2.6890   0.8580   2.3170   1.0370 0.3724000 1.346000 
1 1 1   10   24   22 o   4.0320   0.7357   3.2600   0.8144   4.8040   1.2250 -1.544000 1.471000 
1 1 1   10   24   23 o   6.4410   0.4891   5.6720   0.4968   7.2090   0.8426 -1.537000 0.9781000 
1 1 1   10   24   24 o   3.1680   0.7250   1.9570   0.8023   4.3790   1.2080 -2.423000 1.450000 
1 1 1   10   24   25 o   4.2240   0.7201   2.6600   0.8595   5.7880   1.1560 -3.129000 1.440000 
1 1 1   10   24   26 o   2.3330   0.7106   2.1190   0.8845   2.5460   1.1130 -0.4265000 1.421000 
1 1 1   10   24   27 o   3.7430   0.7319   2.4880   0.9229   4.9980   1.1360 -2.510000 1.464000 
1 1 1   10   24   28 o   2.2670   0.6890   1.4930   0.7021   3.0410   1.1860 -1.548000 1.378000 
1 1 1   10   24   29 o   4.2190   0.6999   3.7420   0.7680   4.6960   1.1700 -0.9536000 1.400000 
1 1 1   10   24   30 o   3.9210   0.7612   2.9960   0.8403   4.8470   1.2690 -1.851000 1.522000 
1 1 1   10   24   31 o   2.4350   0.7120   1.7510   0.7702   3.1200   1.1980 -1.369000 1.424000 
1 1 1   10   24   32 o   2.9370   0.7540   1.9220   0.8060   3.9520   1.2750 -2.029000 1.508000 
1 1 1   10   24   33 o   3.1640   0.7177   3.2210   0.8241   3.1060   1.1750 0.1149000 1.435000 
1 1 1   10   24   34 o   3.2490   0.7231   2.7590   0.8535   3.7390   1.1670 -0.9805000 1.446000 
1 1 1   10   24   35 o   2.4060   0.6870   1.8180   0.7826   2.9940   1.1290 -1.177000 1.374000 
1 1 1   10   24   36 o   2.2970   0.6456   2.4140   0.8466   2.1790   0.9748 0.2345000 1.291000 
1 1 1   10   24   37 o   2.0570   0.6390   1.7120   0.7523   2.4030   1.0330 -0.6917000 1.278000 
1 1 1   10   24   38 o   1.7490   0.5684   1.6910   0.7427   1.8080   0.8606 -0.1168000 1.137000 
1 1 1   10   24   39 o   2.0740   0.6048   1.6690   0.7387   2.4800   0.9577 -0.8106000 1.210000 
1 1 1   10   24   40 o   2.8230   0.6613   2.2590   0.9245   3.3870   0.9457 -1.128000 1.323000 
1 1 1   10   24   41 o   2.6400   0.6368   2.7750   0.8194   2.5060   0.9750 0.2690000 1.274000 
1 1 1   10   24   42 o   2.6120   0.6441   2.5110   0.8439   2.7120   0.9733 -0.2013000 1.288000 
1 1 1   10   24   43 o   2.0870   0.6179   1.9150   0.7985   2.2580   0.9432 -0.3432000 1.236000 
1 1 1   10   24   44 f   3.4560   0.7276   2.3370   0.8340   4.5750   1.1920 -2.238000 1.455000 
1 1 1   10   24   45 o   2.0700   0.6065   1.7870   0.7648   2.3530   0.9415 -0.5660000 1.213000 
1 1 1   10   24   46 o   1.9750   0.5943   1.4490   0.6708   2.5020   0.9812 -1.053000 1.189000 
1 1 1   10   24   47 o   2.1630   0.6167   1.9860   0.7967   2.3400   0.9415 -0.3545000 1.233000 
1 1 1   10   24   48 o   2.4840   0.6481   2.1280   0.8054   2.8400   1.0160 -0.7128000 1.296000 
1 1 1   10   24   49 o   2.3920   0.6415   2.1340   0.8390   2.6490   0.9705 -0.5154000 1.283000 
1 1 1   10   24   50 o   1.8420   0.5746   2.0130   0.8360   1.6700   0.7886 0.3434000 1.149000 
1 1 1   10   24   51 o   2.1310   0.6149   2.1970   0.8569   2.0650   0.8821 0.1317000 1.230000 
1 1 1   10   24   52 o   2.9980   0.6258   3.3160   0.7827   2.6810   0.9767 0.6347000 1.252000 
1 1 1   10   24   53 o   3.3790   0.5897   2.4630   0.8411   4.2960   0.8267 -1.833000 1.179000 
1 1 1   10   24   54 o   2.3000   0.6343   1.9540   0.8085   2.6460   0.9775 -0.6920000 1.269000 
1 1 1   10   24   55 o   2.5160   0.7148   1.8150   0.8061   3.2160   1.1810 -1.401000 1.430000 
1 1 1   10   24   56 o   1.7030   0.5807   1.4320   0.6775   1.9740   0.9434 -0.5417000 1.161000 
1 1 1   10   24   57 o   2.8510   0.7054   2.8630   0.8384   2.8390   1.1350 0.2419000E-01 1.411000 
1 1 1   10   24   58 o   2.8080   0.8286   2.8080   0.8286  ?   ?       ?      ? 
1 1 1   10   24   59 o   2.8050   0.7164   3.0460   0.9574   2.5640   1.0660 0.4824000 1.433000 
1 1 1   10   24   60 o   2.9670   0.7216   2.2280   0.9159   3.7070   1.1150 -1.479000 1.443000 
1 1 1   10   24   61 o   3.3170   0.7090   2.1330   0.8998   4.5010   1.0960 -2.368000 1.418000 
1 1 1   10   26    1 o   2.0420   0.6107   1.6150   0.7693   2.4700   0.9486 -0.8551000 1.221000 
1 1 1   10   26    2 o   2.4640   0.6585   2.9950   0.9975   1.9340   0.8600 1.061000 1.317000 
1 1 1   10   26    3 f   1.9540   0.5895   2.1640   0.8909   1.7450   0.7724 0.4195000 1.179000 
1 1 1   10   26    4 o   1.9480   0.5652   1.8420   0.7816   2.0540   0.8167 -0.2125000 1.130000 
1 1 1   10   26    5 o   1.9370   0.5804   1.8100   0.7666   2.0640   0.8716 -0.2535000 1.161000 
1 1 1   10   26    6 o   2.4130   0.6185   2.0590   0.8083   2.7680   0.9364 -0.7094000 1.237000 
1 1 1   10   26    7 o   1.9160   0.5814   2.0090   0.8155   1.8230   0.8289 0.1857000 1.163000 
1 1 1   10   26    8 o   2.0640   0.5832   1.6310   0.7350   2.4970   0.9057 -0.8657000 1.166000 
1 1 1   10   26    9 o   1.9860   0.5726   2.3390   0.8557   1.6320   0.7610 0.7068000 1.145000 
1 1 1   10   26   10 o   2.4780   0.6865   2.2090   0.8256   2.7480   1.0970 -0.5397000 1.373000 
1 1 1   10   26   11 o   2.0430   0.5800   2.4020   0.8183   1.6840   0.8222 0.7190000 1.160000 
1 1 1   10   26   12 o   1.9260   0.6047   1.7220   0.7526   2.1300   0.9468 -0.4072000 1.209000 
1 1 1   10   26   13 o   2.7620   0.6651   2.8860   0.8255   2.6390   1.0430 0.2470000 1.330000 
1 1 1   10   26   14 o   1.9710   0.6218   1.8380   0.7834   2.1040   0.9657 -0.2661000 1.244000 
1 1 1   10   26   15 o   1.8480   0.5822   1.9600   0.8159   1.7360   0.8307 0.2241000 1.164000 
1 1 1   10   26   16 o   2.0440   0.6195   1.3240   0.6388   2.7640   1.0620 -1.440000 1.239000 
1 1 1   10   26   17 o   3.1920   0.7240   2.6120   0.8596   3.7730   1.1650 -1.161000 1.448000 
1 1 1   10   26   18 o   2.0990   0.6393   1.6340   0.7428   2.5630   1.0410 -0.9288000 1.279000 
1 1 1   10   26   19 o   1.9540   0.6292   1.5000   0.6946   2.4070   1.0490 -0.9064000 1.258000 
1 1 1   10   26   20 f   2.7920   0.6826   2.2850   0.8274   3.2990   1.0860 -1.014000 1.365000 
1 1 1   10   26   21 o   2.1530   0.6342   1.9080   0.7839   2.3980   0.9972 -0.4898000 1.268000 
1 1 1   10   26   22 o   2.5840   0.6936   2.4810   0.8446   2.6870   1.1010 -0.2068000 1.387000 
1 1 1   10   26   23 o   1.6380   0.5419   1.5740   0.7132   1.7030   0.8160 -0.1292000 1.084000 
1 1 1   10   26   24 o   2.6240   0.7027   1.8920   0.7843   3.3560   1.1660 -1.464000 1.405000 
1 1 1   10   26   25 o   2.5740   0.6541   2.8500   0.8587   2.2980   0.9869 0.5524000 1.308000 
1 1 1   10   26   26 o   2.4170   0.6674   2.0640   0.8217   2.7700   1.0520 -0.7053000 1.335000 
1 1 1   10   26   27 o   2.6190   0.6840   2.4850   0.8681   2.7520   1.0570 -0.2671000 1.368000 
1 1 1   10   26   28 o   3.2890   0.6807   2.7960   0.8516   3.7820   1.0620 -0.9866000 1.361000 
1 1 1   10   26   29 o   2.0350   0.6347   2.1440   0.8906   1.9260   0.9046 0.2187000 1.269000 
1 1 1   10   26   30 o   2.7100   0.6251   3.5110   0.8850   1.9080   0.8829 1.603000 1.250000 
1 1 1   10   26   31 f   2.9390   0.6869   1.8270   0.7749   4.0520   1.1340 -2.225000 1.374000 
1 1 1   10   26   32 o   1.8730   0.5956   1.7840   0.7602   1.9630   0.9172 -0.1789000 1.191000 
1 1 1   10   26   33 o   1.9120   0.6145   1.4370   0.6719   2.3880   1.0290 -0.9508000 1.229000 
1 1 1   10   26   34 o   2.1790   0.6519   1.8700   0.7809   2.4870   1.0440 -0.6170000 1.304000 
1 1 1   10   26   35 o   2.9080   0.7327   2.2680   0.9269   3.5470   1.1350 -1.279000 1.465000 
1 1 1   10   26   36 o   2.7340   0.7383   2.4670   0.9535   3.0010   1.1280 -0.5337000 1.477000 
1 1 1   10   26   37 o   3.4330   0.6910   2.9150   0.8531   3.9510   1.0870 -1.036000 1.382000 
1 1 1   10   26   38 o   2.5250   0.7017   2.2680   0.8897   2.7820   1.0850 -0.5134000 1.403000 
1 1 1   10   26   39 o   2.3290   0.6785   1.9520   0.8346   2.7050   1.0700 -0.7532000 1.357000 
1 1 1   10   26   40 o   2.0170   0.6198   2.1080   0.8544   1.9270   0.8982 0.1813000 1.240000 
1 1 1   10   26   41 o   3.0050   0.7239   3.0180   0.9156   2.9910   1.1210 0.2765000E-01 1.448000 
1 1 1   10   26   42 o   2.1340   0.5978   1.5980   0.7223   2.6690   0.9528 -1.071000 1.196000 
1 1 1   10   26   43 o   2.2110   0.6059   2.4820   0.8514   1.9400   0.8623 0.5413000 1.212000 
1 1 1   10   26   44 o   1.5310   0.5131   1.2330   0.6038   1.8280   0.8298 -0.5958000 1.026000 
1 1 1   10   26   45 o   2.6550   0.6471   3.2050   0.8338   2.1050   0.9899 1.100000 1.294000 
1 1 1   10   26   46 o   3.8910   0.7171   3.3180   0.8615   4.4640   1.1470 -1.147000 1.434000 
1 1 1   10   26   47 o   2.8850   0.7289   3.0790   0.9116   2.6920   1.1380 0.3871000 1.458000 
1 1 1   10   26   48 f   2.3820   0.6235   2.9050   0.9215   1.8580   0.8402 1.047000 1.247000 
1 1 1   10   28    0 o   1.9800   0.8150   1.9800   0.8150   1.9800   0.8150 0.000000 0.000000 
1 1 1   10   28    1 o   2.3260   0.5984   2.6080   0.8647   2.0450   0.8274 0.5636000 1.197000 
1 1 1   10   28    2 o   1.8660   0.5358   2.3320   0.8392   1.3990   0.6665 0.9331000 1.072000 
1 1 1   10   28    3 o   2.0720   0.5755   2.5190   0.8829   1.6250   0.7384 0.8942000 1.151000 
1 1 1   10   28    4 o   1.5100   0.4960   1.6710   0.7510   1.3500   0.6483 0.3210000 0.9921000 
1 1 1   10   28    5 o   2.4460   0.5966   2.7940   0.8477   2.0970   0.8397 0.6967000 1.193000 
1 1 1   10   28    6 o   1.8670   0.5567   2.0890   0.8266   1.6440   0.7458 0.4454000 1.113000 
1 1 1   10   28    7 o   2.0000   0.5457   2.7130   0.8931   1.2880   0.6274 1.425000 1.091000 
1 1 1   10   28    8 o   1.7530   0.5405   2.0280   0.8260   1.4790   0.6974 0.5487000 1.081000 
1 1 1   10   28    9 o   1.8450   0.5662   1.7680   0.7626   1.9230   0.8372 -0.1550000 1.132000 
1 1 1   10   28   10 f   1.7780   0.5570   1.5570   0.7167   2.0000   0.8529 -0.4437000 1.114000 
1 1 1   10   28   11 o   2.1510   0.6602   1.5510   0.7194   2.7510   1.1070 -1.200000 1.320000 
1 1 1   10   28   12 o   1.8290   0.5843   1.8000   0.7826   1.8580   0.8678 -0.5839000E-01 1.169000 
1 1 1   10   28   13 o   1.9580   0.6256   1.4600   0.6818   2.4550   1.0490 -0.9952000 1.251000 
1 1 1   10   28   14 o   3.0620   0.6274   1.7900   0.7774   4.3340   0.9851 -2.544000 1.255000 
1 1 1   10   28   15 o   2.2970   0.6402   2.4440   0.8659   2.1490   0.9433 0.2947000 1.280000 
1 1 1   10   28   16 o   3.0880   0.5840   1.4880   0.6966   4.6880   0.9376 -3.199000 1.168000 
1 1 1   10   28   17 o   2.2580   0.6412   1.3870   0.6545   3.1290   1.1030 -1.742000 1.282000 
1 1 1   10   28   18 o   2.6270   0.7041   1.8320   0.7804   3.4210   1.1720 -1.589000 1.408000 
1 1 1   10   28   19 o   2.3600   0.6701   1.8130   0.7898   2.9070   1.0830 -1.094000 1.340000 
1 1 1   10   28   20 o   2.5220   0.6936   2.3550   0.8409   2.6890   1.1030 -0.3333000 1.387000 
1 1 1   10   28   21 o   2.2500   0.6511   1.9270   0.7836   2.5730   1.0400 -0.6469000 1.302000 
1 1 1   10   28   22 f   2.6530   0.7059   2.6190   0.8609   2.6880   1.1190 -0.6884000E-01 1.412000 
1 1 1   10   28   23 o   2.0010   0.6206   1.8340   0.7836   2.1680   0.9626 -0.3336000 1.241000 
1 1 1   10   28   24 o   2.8560   0.7459   2.5930   0.9361   3.1190   1.1620 -0.5260000 1.492000 
1 1 1   10   28   25 o   2.5220   0.6932   2.1100   0.8680   2.9340   1.0810 -0.8236000 1.386000 
1 1 1   10   28   26 o   2.1370   0.6592   2.0710   0.8622   2.2040   0.9974 -0.1334000 1.318000 
1 1 1   10   28   27 o   2.7550   0.7247   2.3430   0.9101   3.1680   1.1280 -0.8250000 1.449000 
1 1 1   10   28   28 o   2.1850   1.0330   2.1850   1.0330  ?   ?       ?      ? 
1 1 1   11    1    0 o   2.0810   0.3354   2.0810   0.3354   2.0810   0.3354 0.000000 0.000000 
1 1 1   11    1    1 o   9.6710   0.1043   9.6770   0.1494   9.6640   0.1455 0.1314000E-01 0.2086000 
1 1 1   11    1    2 o   11.870   0.0897   11.950   0.1280   11.800   0.1256 0.1503000 0.1793000 
1 1 1   11    1    3 o   5.7990   0.0970   5.8070   0.1406   5.7920   0.1336 0.1465000E-01 0.1939000 
1 1 1   11    1    4 o   22.110   0.1343   22.320   0.1573   21.910   0.2177 0.4066000 0.2685000 
1 1 1   11    1    5 o   8.2660   0.1035   8.2380   0.1302   8.2950   0.1608 -0.5709000E-01 0.2069000 
1 1 1   11    1    6 o   14.550   0.1073   14.390   0.1240   14.720   0.1751 -0.3275000 0.2145000 
1 1 1   11    1    7 o   8.7640   0.0832   8.7770   0.1169   8.7500   0.1184 0.2652000E-01 0.1664000 
1 1 1   11    1    8 o   5.0890   0.0984   5.0590   0.1435   5.1190   0.1346 -0.6037000E-01 0.1968000 
1 1 1   11    1    9 o   10.900   0.1019   10.870   0.1640   10.940   0.1211 -0.7163000E-01 0.2039000 
1 1 1   11    1   10 o   7.0750   0.1060   7.0130   0.1743   7.1370   0.1207 -0.1236000 0.2119000 
1 1 1   11    1   11 o   4.8730   0.1220   4.8600   0.1999   4.8870   0.1400 -0.2671000E-01 0.2440000 
1 1 1   11    1   12 o   2.8000   0.1861   2.9650   0.2952   2.6360   0.2268 0.3296000 0.3723000 
1 1 1   11    1   13 f   2.7210   0.2050   2.6700   0.3524   2.7710   0.2097 -0.1009000 0.4101000 
1 1 1   11    1   14 o   19.410   0.1314   19.600   0.2093   19.210   0.1588 0.3918000 0.2628000 
1 1 1   11    1   15 o   3.3580   0.1662   3.4350   0.2735   3.2810   0.1890 0.1542000 0.3325000 
1 1 1   11    1   16 o   3.2860   0.1794   3.1540   0.2956   3.4190   0.2033 -0.2651000 0.3587000 
1 1 1   11    1   17 o   22.050   0.1430   21.880   0.2245   22.230   0.1772 -0.3500000 0.2860000 
1 1 1   11    1   18 o   6.5250   0.1360   6.4760   0.2408   6.5740   0.1265 -0.9819000E-01 0.2721000 
1 1 1   11    1   19 o   9.4640   0.1206  ?   ?    9.4640   0.1206      ?      ? 
1 1 1   11    1   20 o   1.5000   0.3872   1.7170   0.6678   1.2820   0.3921 0.4348000 0.7744000 
1 1 1   11    1   21 o   8.4860   0.1156   8.3030   0.1826   8.6680   0.1419 -0.3646000 0.2313000 
1 1 1   11    1   22 o   14.570   0.1770   14.730   0.2851   14.410   0.2098 0.3178000 0.3540000 
1 1 1   11    1   23 o   18.640   0.2162   18.830   0.3100   18.440   0.3015 0.3835000 0.4325000 
1 1 1   11    1   24 o   3.6840   0.2297   3.2560   0.4103   4.1120   0.2067 -0.8557000 0.4594000 
1 1 1   11    1   25 o   6.4760   0.1317   6.6720   0.2121   6.2790   0.1563 0.3931000 0.2634000 
1 1 1   11    1   26 o   3.1440   0.2359   3.0850   0.4002   3.2030   0.2497 -0.1181000 0.4717000 
1 1 1   11    1   27 o   12.120   0.1238   12.290   0.1883   11.960   0.1607 0.3288000 0.2475000 
1 1 1   11    1   28 o   8.8530   0.1144   8.9510   0.1652   8.7550   0.1582 0.1953000 0.2287000 
1 1 1   11    1   29 o   24.630   0.1412   24.560   0.2029   24.700   0.1965 -0.1456000 0.2824000 
1 1 1   11    1   30 o   4.9040   0.1702   4.8370   0.2755   4.9710   0.2000 -0.1341000 0.3404000 
1 1 1   11    1   31 o   12.620   0.1031   12.650   0.1565   12.590   0.1342 0.6117000E-01 0.2061000 
1 1 1   11    1   32 o   6.2590   0.1186   6.3920   0.1890   6.1270   0.1434 0.2649000 0.2373000 
1 1 1   11    1   33 o   2.4930   0.2595   2.4890   0.4391   2.4970   0.2765 -0.7658000E-02 0.5189000 
1 1 1   11    1   34 o   2.9560   0.2007   2.9870   0.3342   2.9250   0.2224 0.6192000E-01 0.4014000 
1 1 1   11    1   35 o   6.5030   0.1014   6.7400   0.1569   6.2650   0.1284 0.4750000 0.2028000 
1 1 1   11    1   36 o   6.4730   0.1030   6.6220   0.1594   6.3230   0.1305 0.2991000 0.2060000 
1 1 1   11    1   37 o   9.7800   0.0912   9.8500   0.1374   9.7100   0.1198 0.1403000 0.1823000 
1 1 1   11    1   38 o   12.210   0.0914   12.210   0.1350   12.210   0.1233 -0.7992000E-02 0.1828000 
1 1 1   11    1   39 o   12.190   0.0920   12.210   0.1354   12.160   0.1247 0.4842000E-01 0.1840000 
1 1 1   11    1   40 o   7.0040   0.1024   7.1760   0.1576   6.8330   0.1307 0.3429000 0.2048000 
1 1 1   11    1   41 o   5.6420   0.1185   5.6630   0.1887   5.6210   0.1436 0.4212000E-01 0.2371000 
1 1 1   11    1   42 f   18.300   0.1101   18.450   0.1500   18.150   0.1611 0.2928000 0.2201000 
1 1 1   11    1   43 o   10.350   0.0968   10.420   0.1401   10.270   0.1337 0.1468000 0.1937000 
1 1 1   11    1   44 o   10.020   0.0971   10.030   0.1423   10.020   0.1321 0.1002000E-01 0.1942000 
1 1 1   11    1   45 o   15.080   0.1031   14.950   0.1422   15.210   0.1492 -0.2595000 0.2061000 
1 1 1   11    1   46 o   16.050   0.1016   16.100   0.1454   16.000   0.1419 0.9892000E-01 0.2031000 
1 1 1   11    1   47 o   5.5820   0.1305   5.4410   0.2020   5.7230   0.1652 -0.2817000 0.2610000 
1 1 1   11    1   48 o   20.890   0.1138   21.030   0.1623   20.740   0.1597 0.2820000 0.2277000 
1 1 1   11    1   49 o   20.250   0.1479   20.360   0.2344   20.140   0.1803 0.2163000 0.2957000 
1 1 1   11    1   50 o   8.4870   0.1458   8.5120   0.2425   8.4620   0.1620 0.5028000E-01 0.2916000 
1 1 1   11    1   51 o   14.140   0.1827   14.270   0.3308   14.020   0.1554 0.2427000 0.3655000 
1 1 1   11    1   52 o   15.610   0.1117   15.670   0.1702   15.560   0.1448 0.1154000 0.2234000 
1 1 1   11    1   53 o   9.8330   0.1070   9.7270   0.1543   9.9380   0.1484 -0.2112000 0.2140000 
1 1 1   11    1   54 o   14.090   0.1441   14.030   0.1640   14.140   0.2370 -0.1107000 0.2882000 
1 1 1   11    1   55 o   23.870   0.1434   23.980   0.2021   23.770   0.2036 0.2161000 0.2869000 
1 1 1   11    1   56 o   5.5580   0.1797   5.4410   0.2219   5.6750   0.2826 -0.2345000 0.3593000 
1 1 1   11    1   57 f   5.5550   0.1822   5.5690   0.2169   5.5400   0.2929 0.2864000E-01 0.3645000 
1 1 1   11    1   58 f   13.610   0.1055   13.520   0.1483   13.700   0.1501 -0.1817000 0.2110000 
1 1 1   11    1   59 o   4.5670   0.1814   4.3070   0.2721   4.8270   0.2401 -0.5201000 0.3628000 
1 1 1   11    1   60 o   8.3170   0.1235   8.1330   0.1780   8.5020   0.1713 -0.3696000 0.2471000 
1 1 1   11    1   61 o   8.9170   0.1218   8.8790   0.1723   8.9550   0.1721 -0.7568000E-01 0.2436000 
1 1 1   11    1   62 o   5.5690   0.1664   5.4670   0.2396   5.6710   0.2309 -0.2034000 0.3328000 
1 1 1   11    1   63 o   3.7290   0.2464   3.4560   0.3757   4.0030   0.3188 -0.5474000 0.4928000 
1 1 1   11    1   64 o   10.100   0.1192   10.040   0.1679   10.150   0.1693 -0.1032000 0.2385000 
1 1 1   11    1   65 o   5.6790   0.1751   5.4150   0.2579   5.9440   0.2369 -0.5293000 0.3502000 
1 1 1   11    1   66 o   8.9830   0.1335   8.9850   0.1866   8.9800   0.1909 0.5271000E-02 0.2669000 
1 1 1   11    1   67 o   7.4890   0.1509   7.5950   0.2112   7.3830   0.2157 0.2118000 0.3019000 
1 1 1   11    1   68 o   7.0040   0.1621   6.8940   0.2316   7.1150   0.2268 -0.2206000 0.3242000 
1 1 1   11    1   69 o   16.890   0.1191   16.870   0.1698   16.910   0.1669 -0.4224000E-01 0.2381000 
1 1 1   11    1   70 o   7.2990   0.1667   7.2640   0.2484   7.3340   0.2224 -0.7013000E-01 0.3334000 
1 1 1   11    1   71 o   7.4580   0.1642   7.5270   0.2349   7.3890   0.2294 0.1377000 0.3284000 
1 1 1   11    1   72 o   20.550   0.1286   20.550   0.1809   20.550   0.1827 -0.2916000E-02 0.2571000 
1 1 1   11    1   73 o   13.610   0.1268   13.730   0.1797   13.490   0.1791 0.2360000 0.2537000 
1 1 1   11    1   74 o   3.7020   0.3468   3.2830   0.5610   4.1210   0.4079 -0.8385000 0.6937000 
1 1 1   11    1   75 o   8.9360   0.2044   8.8270   0.3062   9.0460   0.2707 -0.2195000 0.4087000 
1 1 1   11    1   76 o   6.3710   0.2464   6.7270   0.3206   6.0150   0.3742 0.7128000 0.4927000 
1 1 1   11    1   77 o   2.5660   0.4940   3.2470   0.6025   1.8850   0.7829 1.361000 0.9879000 
1 1 1   11    1   78 o   6.0820   0.2900   5.6660   0.3470   6.4980   0.4647 -0.8324000 0.5800000 
1 1 1   11    1   79 o   2.7050   0.5840   2.6900   0.9474   2.7190   0.6831 -0.2950000E-01 1.168000 
1 1 1   11    1   80 o   8.1200   0.3619   8.0320   0.6588   8.2080   0.2998 -0.1762000 0.7238000 
1 1 1   11    1   81 o   11.040   0.2081   10.780   0.3315   11.300   0.2516 -0.5171000 0.4162000 
1 1 1   11    1   82 o   7.6610   0.2249   7.5250   0.3587   7.7960   0.2713 -0.2718000 0.4497000 
1 1 1   11    1   83 o   10.110   0.1913   10.010   0.2491   10.220   0.2903 -0.2120000 0.3826000 
1 1 1   11    1   84 o   2.4730   0.5071   3.1500   0.6482   1.7960   0.7799 1.354000 1.014000 
1 1 1   11    1   85 o   8.3410   0.2243   8.3920   0.2850   8.2910   0.3463 0.1007000 0.4485000 
1 1 1   11    1   86 o   5.4140   0.2775   5.3800   0.4048   5.4490   0.3797 -0.6866000E-01 0.5550000 
1 1 1   11    1   87 o   4.8380   0.3060   4.8780   0.4523   4.7990   0.4122 0.7916000E-01 0.6119000 
1 1 1   11    1   88 o   6.6560   0.2332   6.5620   0.3463   6.7510   0.3124 -0.1890000 0.4664000 
1 1 1   11    1   89 o   4.8890   0.3108   4.7640   0.4677   5.0130   0.4094 -0.2488000 0.6216000 
1 1 1   11    1   90 o   6.9470   0.2284   6.5020   0.3442   7.3920   0.3002 -0.8903000 0.4567000 
1 1 1   11    1   91 o   7.2000   0.2243   7.1770   0.3315   7.2220   0.3021 -0.4445000E-01 0.4485000 
1 1 1   11    1   92 o   4.7990   0.3272   4.0310   0.5384   5.5670   0.3720 -1.536000 0.6544000 
1 1 1   11    1   93 o   4.9120   0.3002   4.8040   0.4448   5.0200   0.4034 -0.2160000 0.6005000 
1 1 1   11    1   94 o   3.6760   0.3955   3.3960   0.6159   3.9550   0.4963 -0.5593000 0.7910000 
1 1 1   11    1   95 o   1.9480   0.4997   1.6690   0.6979   2.2270   0.7153 -0.5582000 0.9993000 
1 1 1   11    1   96 o   4.1980   0.3427   4.3460   0.4895   4.0490   0.4797 0.2967000 0.6854000 
1 1 1   11    1   97 o   6.2490   0.2419   6.0690   0.3591   6.4290   0.3241 -0.3601000 0.4838000 
1 1 1   11    1   98 o   6.5400   0.2337   6.2180   0.3536   6.8630   0.3058 -0.6449000 0.4674000 
1 1 1   11    1   99 o   2.8830   0.4745   2.7350   0.7226   3.0310   0.6153 -0.2960000 0.9491000 
1 1 1   11    1  100 o   3.2280   0.4945   3.1240   0.7562   3.3310   0.6375 -0.2076000 0.9890000 
1 1 1   11    1  101 o   2.0000   0.5292   2.0610   0.7550   1.9390   0.7419 0.1226000 1.058000 
1 1 1   11    1  102 o   2.5530   0.5128   2.0400   0.7331   3.0660   0.7174 -1.026000 1.026000 
1 1 1   11    1  103 o   3.1210   0.4907   2.6240   0.7319   3.6180   0.6539 -0.9939000 0.9815000 
1 1 1   11    1  104 f   4.6020   0.3550   4.1740   0.5522   5.0300   0.4463 -0.8558000 0.7100000 
1 1 1   11    1  105 o   2.4900   0.5503   2.0340   0.8281   2.9460   0.7250 -0.9121000 1.101000 
1 1 1   11    1  106 f   2.3170   0.5513   2.5110   0.8272   2.1240   0.7289 0.3863000 1.103000 
1 1 1   11    1  107 o   1.9510   0.5199   1.6890   0.7431   2.2140   0.7275 -0.5245000 1.040000 
1 1 1   11    1  108 o   1.6580   0.4986   1.6130   0.7217   1.7020   0.6882 -0.8902000E-01 0.9972000 
1 1 1   11    1  109 o   1.8260   0.5847   2.3620   0.9947   1.2900   0.6149 1.071000 1.169000 
1 1 1   11    3    0 f   1.8140   0.5086   1.8140   0.5086   1.8140   0.5086 0.000000 0.000000 
1 1 1   11    3    1 o   16.850   0.1480   16.810   0.1708   16.900   0.2418 -0.8276000E-01 0.2960000 
1 1 1   11    3    2 o   21.020   0.1418   20.870   0.1995   21.160   0.2016 -0.2901000 0.2836000 
1 1 1   11    3    3 o   10.340   0.1070   10.320   0.1395   10.350   0.1622 -0.3051000E-01 0.2139000 
1 1 1   11    3    4 o   7.9400   0.1084   7.7740   0.1363   8.1070   0.1685 -0.3328000 0.2167000 
1 1 1   11    3    5 o   3.5920   0.1593   3.4580   0.2007   3.7250   0.2474 -0.2672000 0.3186000 
1 1 1   11    3    6 o   27.120   0.1618   27.110   0.2474   27.140   0.2085 -0.2343000E-01 0.3235000 
1 1 1   11    3    7 o   3.7650   0.1281   3.7840   0.1854   3.7460   0.1767 0.3755000E-01 0.2561000 
1 1 1   11    3    8 o   9.8130   0.0914   9.8590   0.1363   9.7670   0.1218 0.9243000E-01 0.1828000 
1 1 1   11    3    9 o   8.4030   0.0895   8.2980   0.1322   8.5090   0.1206 -0.2104000 0.1789000 
1 1 1   11    3   10 o   5.6780   0.0998   5.6350   0.1514   5.7210   0.1301 -0.8553000E-01 0.1997000 
1 1 1   11    3   11 o   14.890   0.1049   14.950   0.1585   14.840   0.1374 0.1148000 0.2097000 
1 1 1   11    3   12 o   7.1530   0.0934   7.0980   0.1356   7.2080   0.1284 -0.1104000 0.1868000 
1 1 1   11    3   13 o   11.890   0.0992   11.690   0.1411   12.090   0.1395 -0.4008000 0.1984000 
1 1 1   11    3   14 o   10.510   0.0909   10.560   0.1375   10.470   0.1190 0.8601000E-01 0.1818000 
1 1 1   11    3   15 o   4.6480   0.1052   4.5010   0.1622   4.7950   0.1339 -0.2935000 0.2104000 
1 1 1   11    3   16 o   6.6020   0.0888   6.6560   0.1352   6.5470   0.1153 0.1092000 0.1777000 
1 1 1   11    3   17 o   5.5270   0.1292   5.5170   0.2285   5.5370   0.1207 -0.1957000E-01 0.2584000 
1 1 1   11    3   18 o   17.380   0.1161   17.400   0.1557   17.360   0.1722 0.4443000E-01 0.2321000 
1 1 1   11    3   19 o   13.430   0.1006   13.420   0.1384   13.450   0.1461 -0.2757000E-01 0.2012000 
1 1 1   11    3   20 o   11.390   0.1160   11.490   0.1903   11.290   0.1329 0.1978000 0.2321000 
1 1 1   11    3   21 o   15.390   0.1222   15.220   0.1999   15.560   0.1406 -0.3448000 0.2444000 
1 1 1   11    3   22 o   14.390   0.1724   14.580   0.3179   14.200   0.1334 0.3891000 0.3447000 
1 1 1   11    3   23 o   5.3700   0.2654   5.2690   0.5186   5.4720   0.1136 -0.2031000 0.5309000 
1 1 1   11    3   24 o   16.290   0.1925   16.320   0.3324   16.260   0.1944 0.5898000E-01 0.3851000 
1 1 1   11    3   25 o   5.7050   0.2203   6.1040   0.2646   5.3060   0.3524 0.7977000 0.4407000 
1 1 1   11    3   26 o   8.2980   0.1772   8.4430   0.1903   8.1540   0.2988 0.2894000 0.3543000 
1 1 1   11    3   27 o   6.8200   0.1940   7.1170   0.1980   6.5230   0.3337 0.5936000 0.3880000 
1 1 1   11    3   28 o   3.9350   0.2673   3.7280   0.3229   4.1410   0.4261 -0.4127000 0.5347000 
1 1 1   11    3   29 f   20.160   0.1463   20.080   0.1914   20.240   0.2215 -0.1536000 0.2927000 
1 1 1   11    3   30 o   8.3600   0.1405   8.1930   0.1944   8.5260   0.2028 -0.3333000 0.2810000 
1 1 1   11    3   31 o   13.460   0.1312   13.450   0.1771   13.480   0.1935 -0.2493000E-01 0.2623000 
1 1 1   11    3   32 f   7.8610   0.1497   7.7000   0.2117   8.0220   0.2119 -0.3219000 0.2995000 
1 1 1   11    3   33 o   10.750   0.1466   10.820   0.2133   10.680   0.2013 0.1383000 0.2933000 
1 1 1   11    3   34 o   6.1360   0.1795   5.8870   0.2831   6.3860   0.2206 -0.4989000 0.3589000 
1 1 1   11    3   35 o   9.1480   0.1463   9.0890   0.2275   9.2080   0.1840 -0.1196000 0.2926000 
1 1 1   11    3   36 o   19.170   0.1489   19.170   0.2302   19.170   0.1890 -0.3414000E-02 0.2978000 
1 1 1   11    3   37 o   10.670   0.1410   10.610   0.2191   10.720   0.1774 -0.1103000 0.2820000 
1 1 1   11    3   38 o   6.1990   0.1531   6.2760   0.2724   6.1220   0.1398 0.1536000 0.3062000 
1 1 1   11    3   39 o   11.730   0.1248   11.890   0.2157   11.580   0.1257 0.3171000 0.2497000 
1 1 1   11    3   40 o   12.830   0.0940   12.780   0.1367   12.890   0.1291 -0.1088000 0.1880000 
1 1 1   11    3   41 o   6.6400   0.1578   6.8440   0.2858   6.4360   0.1338 0.4082000 0.3156000 
1 1 1   11    3   42 o   10.140   0.0936   10.140   0.1379   10.140   0.1265 0.3662000E-03 0.1871000 
1 1 1   11    3   43 o   9.8790   0.0952   9.8950   0.1415   9.8620   0.1274 0.3304000E-01 0.1904000 
1 1 1   11    3   44 o   16.370   0.1023   16.430   0.1470   16.320   0.1425 0.1116000 0.2047000 
1 1 1   11    3   45 f   14.020   0.0978   14.020   0.1411   14.010   0.1353 0.2732000E-02 0.1955000 
1 1 1   11    3   46 o   11.220   0.0965   11.260   0.1412   11.190   0.1316 0.7128000E-01 0.1930000 
1 1 1   11    3   47 o   5.5030   0.1271   5.5980   0.1920   5.4070   0.1665 0.1916000 0.2541000 
1 1 1   11    3   48 o   3.1390   0.2076   3.1250   0.3116   3.1530   0.2745 -0.2788000E-01 0.4153000 
1 1 1   11    3   49 f   6.0860   0.1329   5.8660   0.2049   6.3050   0.1691 -0.4386000 0.2657000 
1 1 1   11    3   50 o   10.280   0.1065   10.210   0.1628   10.360   0.1372 -0.1558000 0.2129000 
1 1 1   11    3   51 o   17.120   0.1074   17.170   0.1529   17.070   0.1507 0.9929000E-01 0.2147000 
1 1 1   11    3   52 o   16.710   0.1131   16.520   0.1687   16.910   0.1506 -0.3928000 0.2261000 
1 1 1   11    3   53 o   14.510   0.1166   14.540   0.1627   14.480   0.1671 0.6401000E-01 0.2332000 
1 1 1   11    3   54 o   17.220   0.1220   17.310   0.1713   17.120   0.1738 0.1896000 0.2440000 
1 1 1   11    3   55 o   19.390   0.1273   19.500   0.1964   19.270   0.1622 0.2345000 0.2547000 
1 1 1   11    3   56 o   15.630   0.1210   15.760   0.1889   15.510   0.1514 0.2550000 0.2420000 
1 1 1   11    3   57 o   6.4370   0.1351   6.2610   0.2008   6.6120   0.1809 -0.3518000 0.2703000 
1 1 1   11    3   58 f   7.7390   0.1245   7.8110   0.1797   7.6670   0.1723 0.1441000 0.2490000 
1 1 1   11    3   59 f   11.640   0.1310   11.520   0.1551   11.760   0.2112 -0.2329000 0.2620000 
1 1 1   11    3   60 o   1.6660   0.4431   1.6420   0.5743   1.6900   0.6748 -0.4803000E-01 0.8861000 
1 1 1   11    3   61 o   8.6860   0.1513   8.4740   0.1796   8.8980   0.2436 -0.4239000 0.3026000 
1 1 1   11    3   62 o   12.560   0.1113   12.500   0.1587   12.630   0.1560 -0.1309000 0.2225000 
1 1 1   11    3   63 o   11.590   0.1153   11.440   0.1643   11.740   0.1619 -0.2976000 0.2306000 
1 1 1   11    3   64 f   3.1940   0.3004   2.8940   0.4754   3.4930   0.3673 -0.5990000 0.6008000 
1 1 1   11    3   65 o   3.6270   0.2717   4.0470   0.3452   3.2070   0.4197 0.8405000 0.5434000 
1 1 1   11    3   66 o   12.860   0.1169   12.900   0.1670   12.810   0.1636 0.9076000E-01 0.2338000 
1 1 1   11    3   67 o   8.1230   0.1440   8.2370   0.2035   8.0090   0.2039 0.2288000 0.2881000 
1 1 1   11    3   68 o   4.7980   0.2262   4.5540   0.3400   5.0420   0.2985 -0.4880000 0.4525000 
1 1 1   11    3   69 o   19.120   0.1305   19.130   0.1755   19.120   0.1931 0.5165000E-02 0.2610000 
1 1 1   11    3   70 o   8.3990   0.1543   8.4230   0.2171   8.3750   0.2193 0.4828000E-01 0.3086000 
1 1 1   11    3   71 o   10.050   0.1422   10.090   0.2030   10.020   0.1992 0.7145000E-01 0.2844000 
1 1 1   11    3   72 o   5.7170   0.2347   5.7230   0.3676   5.7100   0.2918 0.1238000E-01 0.4694000 
1 1 1   11    3   73 o   1.8630   0.4613   2.2180   0.6719   1.5080   0.6322 0.7099000 0.9226000 
1 1 1   11    3   74 o   13.580   0.1788   13.580   0.2625   13.570   0.2429 0.1706000E-01 0.3577000 
1 1 1   11    3   75 o   7.0710   0.2461   7.0930   0.3816   7.0490   0.3109 0.4438000E-01 0.4922000 
1 1 1   11    3   76 o   8.4560   0.2110   8.4140   0.3304   8.4980   0.2625 -0.8475000E-01 0.4220000 
1 1 1   11    3   77 o   1.3770   0.4329   1.2570   0.5840   1.4970   0.6391 -0.2403000 0.8658000 
1 1 1   11    3   78 o   7.6630   0.1823   7.9350   0.2529   7.3900   0.2626 0.5449000 0.3645000 
1 1 1   11    3   79 o   4.4650   0.3248   4.4530   0.4597   4.4760   0.4588 -0.2272000E-01 0.6495000 
1 1 1   11    3   80 o   8.9220   0.2026   9.3320   0.2592   8.5120   0.3115 0.8198000 0.4053000 
1 1 1   11    3   81 o   7.2740   0.2236   6.9140   0.3575   7.6340   0.2687 -0.7198000 0.4472000 
1 1 1   11    3   82 o   6.3050   0.2529   6.3990   0.3937   6.2110   0.3177 0.1883000 0.5059000 
1 1 1   11    3   83 o   6.3830   0.2599   6.2460   0.4187   6.5200   0.3081 -0.2738000 0.5199000 
1 1 1   11    3   84 o   5.2620   0.3026   5.3000   0.4730   5.2240   0.3776 0.7618000E-01 0.6052000 
1 1 1   11    3   85 o   3.3320   0.4220   3.6500   0.5724   3.0130   0.6201 0.6370000 0.8440000 
1 1 1   11    3   86 o   5.1690   0.3232   5.2590   0.3950   5.0790   0.5117 0.1798000 0.6464000 
1 1 1   11    3   87 o   3.8490   0.4294   3.3630   0.6088   4.3350   0.6058 -0.9717000 0.8589000 
1 1 1   11    3   88 o   9.3580   0.1755   9.2020   0.2633   9.5150   0.2322 -0.3137000 0.3511000 
1 1 1   11    3   89 o   7.8050   0.2050   7.4630   0.3140   8.1480   0.2636 -0.6854000 0.4100000 
1 1 1   11    3   90 o   6.3490   0.2370   6.3880   0.3426   6.3100   0.3276 0.7819000E-01 0.4740000 
1 1 1   11    3   91 o   8.5140   0.1892   8.7180   0.2724   8.3090   0.2626 0.4092000 0.3784000 
1 1 1   11    3   92 o   1.7120   0.4640   1.1490   0.5587   2.2760   0.7409 -1.127000 0.9280000 
1 1 1   11    3   93 o   3.2020   0.4525   2.9780   0.6933   3.4270   0.5818 -0.4495000 0.9051000 
1 1 1   11    3   94 o   3.2100   0.4481   3.0400   0.6892   3.3800   0.5730 -0.3399000 0.8963000 
1 1 1   11    3   95 o   3.3430   0.4091   3.4110   0.5989   3.2740   0.5576 0.1368000 0.8183000 
1 1 1   11    3   96 o   2.3250   0.5150   2.2140   0.7424   2.4350   0.7140 -0.2205000 1.030000 
1 1 1   11    3   97 o   3.0110   0.4669   3.1280   0.6511   2.8950   0.6695 0.2327000 0.9339000 
1 1 1   11    3   98 o   3.2010   0.4473   3.5400   0.5682   2.8630   0.6911 0.6774000 0.8947000 
1 1 1   11    3   99 o   3.3530   0.4778   4.1090   0.5743   2.5960   0.7639 1.513000 0.9557000 
1 1 1   11    3  100 o   2.2560   0.5390   2.6280   0.7866   1.8830   0.7372 0.7450000 1.078000 
1 1 1   11    3  101 o   3.8330   0.3907   3.3480   0.6224   4.3170   0.4725 -0.9691000 0.7814000 
1 1 1   11    3  102 o   1.3850   0.4486   1.3270   0.6321   1.4440   0.6366 -0.1177000 0.8971000 
1 1 1   11    3  103 o   1.6970   0.5132   1.6920   0.7357   1.7020   0.7156 -0.1002000E-01 1.026000 
1 1 1   11    3  104 o   2.3160   0.5492   1.8350   0.8093   2.7980   0.7426 -0.9629000 1.098000 
1 1 1   11    3  105 o   2.6540   0.5348   2.6550   0.8096   2.6530   0.6988 0.2278000E-02 1.070000 
1 1 1   11    3  106 o   2.2560   0.4984   1.7280   0.7176   2.7840   0.6920 -1.057000 0.9969000 
1 1 1   11    3  107 o   1.9170   0.5275   1.8490   0.7800   1.9840   0.7104 -0.1346000 1.055000 
1 1 1   11    3  108 o   4.9570   0.3415   4.9100   0.5457   5.0050   0.4107 -0.9548000E-01 0.6830000 
1 1 1   11    5    0 o   6.4900   0.1557   6.4900   0.1557   6.4900   0.1557 0.000000 0.000000 
1 1 1   11    5    1 o   15.270   0.1482   15.100   0.2432   15.430   0.1694 -0.3370000 0.2964000 
1 1 1   11    5    2 o   4.7410   0.1636   4.5070   0.2732   4.9760   0.1800 -0.4683000 0.3272000 
1 1 1   11    5    3 o   6.5200   0.1157   6.3110   0.1646   6.7280   0.1627 -0.4177000 0.2315000 
1 1 1   11    5    4 o   14.580   0.1155   14.500   0.1628   14.650   0.1639 -0.1539000 0.2310000 
1 1 1   11    5    5 o   8.1600   0.1075   8.0470   0.1469   8.2730   0.1570 -0.2261000 0.2150000 
1 1 1   11    5    6 o   8.4190   0.1284   8.4070   0.1452   8.4310   0.2117 -0.2397000E-01 0.2567000 
1 1 1   11    5    7 o   4.6090   0.1699   4.6900   0.1815   4.5270   0.2872 0.1629000 0.3397000 
1 1 1   11    5    8 f   13.200   0.1121   13.230   0.1577   13.160   0.1593 0.6829000E-01 0.2242000 
1 1 1   11    5    9 o   13.950   0.1414   13.900   0.1587   13.990   0.2341 -0.9098000E-01 0.2828000 
1 1 1   11    5   10 o   20.730   0.1432   20.890   0.2023   20.570   0.2026 0.3229000 0.2864000 
1 1 1   11    5   11 o   3.1360   0.1823   3.2660   0.2318   3.0050   0.2815 0.2611000 0.3646000 
1 1 1   11    5   12 o   15.790   0.1205   16.040   0.1695   15.530   0.1713 0.5057000 0.2410000 
1 1 1   11    5   13 o   10.590   0.1053   10.630   0.1426   10.560   0.1549 0.7130000E-01 0.2105000 
1 1 1   11    5   14 o   16.070   0.1220   15.950   0.1676   16.190   0.1772 -0.2347000 0.2439000 
1 1 1   11    5   15 o   10.900   0.1003   11.100   0.1423   10.700   0.1413 0.4040000 0.2006000 
1 1 1   11    5   16 o   8.6710   0.0995   8.6980   0.1344   8.6430   0.1467 0.5470000E-01 0.1989000 
1 1 1   11    5   17 o   3.1670   0.1744   3.0250   0.2171   3.3080   0.2731 -0.2835000 0.3489000 
1 1 1   11    5   18 o   2.4760   0.2200   2.1200   0.3117   2.8320   0.3106 -0.7119000 0.4401000 
1 1 1   11    5   19 o   5.4930   0.1176   5.4970   0.1461   5.4890   0.1842 0.7586000E-02 0.2352000 
1 1 1   11    5   20 o   8.3260   0.1058   8.2630   0.1499   8.3890   0.1492 -0.1256000 0.2115000 
1 1 1   11    5   21 o   3.4910   0.1580   3.2370   0.2072   3.7450   0.2387 -0.5083000 0.3160000 
1 1 1   11    5   22 o   2.5040   0.2151   2.4100   0.2510   2.5970   0.3493 -0.1865000 0.4301000 
1 1 1   11    5   23 o   20.800   0.1427   21.060   0.2217   20.550   0.1797 0.5138000 0.2854000 
1 1 1   11    5   24 f   4.4400   0.1307   4.7230   0.1312   4.1560   0.2261 0.5665000 0.2614000 
1 1 1   11    5   25 o   6.5510   0.2109   6.7660   0.1167   6.3350   0.4053 0.4305000 0.4218000 
1 1 1   11    5   26 o   3.3790   0.3172   3.3380   0.1495   3.4200   0.6164 -0.8262000E-01 0.6343000 
1 1 1   11    5   27 o   6.6850   0.2942   6.8180   0.5299   6.5520   0.2557 0.2663000 0.5883000 
1 1 1   11    5   28 o   16.940   0.1575   16.770   0.2306   17.110   0.2146 -0.3351000 0.3150000 
1 1 1   11    5   29 o   10.270   0.2020   10.340   0.2396   10.190   0.3252 0.1467000 0.4039000 
1 1 1   11    5   30 f   7.2010   0.2385   7.5250   0.2628   6.8760   0.3981 0.6492000 0.4770000 
1 1 1   11    5   31 o   16.500   0.1454   16.550   0.1960   16.450   0.2148 0.1019000 0.2908000 
1 1 1   11    5   32 o   4.2780   0.2499   4.2260   0.3636   4.3300   0.3428 -0.1044000 0.4997000 
1 1 1   11    5   33 o   4.0590   0.2515   4.4090   0.3336   3.7090   0.3765 0.6998000 0.5030000 
1 1 1   11    5   34 o   1.6370   0.4194   1.4410   0.5855   1.8320   0.6008 -0.3912000 0.8389000 
1 1 1   11    5   35 o   1.6810   0.3955   2.2990   0.6179   1.0630   0.4939 1.237000 0.7911000 
1 1 1   11    5   36 o   2.0230   0.3680   2.1410   0.4203   1.9050   0.6041 0.2369000 0.7359000 
1 1 1   11    5   37 o   7.3430   0.1646   7.4030   0.2366   7.2830   0.2288 0.1192000 0.3292000 
1 1 1   11    5   38 o   10.780   0.1400   10.750   0.2044   10.820   0.1914 -0.6923000E-01 0.2801000 
1 1 1   11    5   39 o   9.8030   0.1192   9.8260   0.1305   9.7810   0.1994 0.4494000E-01 0.2383000 
1 1 1   11    5   40 o   22.940   0.1538   22.960   0.2198   22.920   0.2151 0.4226000E-01 0.3075000 
1 1 1   11    5   41 o   8.2130   0.1319   8.3450   0.1338   8.0820   0.2272 0.2631000 0.2637000 
1 1 1   11    5   42 o   20.350   0.1308   20.400   0.1632   20.300   0.2044 0.1051000 0.2615000 
1 1 1   11    5   43 o   3.1640   0.2641   3.2150   0.2260   3.1120   0.4774 0.1031000 0.5282000 
1 1 1   11    5   44 o   2.8120   0.2916   2.8030   0.2721   2.8220   0.5158 -0.1940000E-01 0.5832000 
1 1 1   11    5   45 o   5.5240   0.1944   5.2280   0.1691   5.8200   0.3501 -0.5915000 0.3888000 
1 1 1   11    5   46 o   9.8850   0.1505   9.9900   0.1387   9.7800   0.2671 0.2101000 0.3010000 
1 1 1   11    5   47 o   10.730   0.1301   10.620   0.1559   10.850   0.2083 -0.2335000 0.2602000 
1 1 1   11    5   48 o   11.380   0.1290   11.430   0.1569   11.330   0.2048 0.1009000 0.2579000 
1 1 1   11    5   49 f   9.9820   0.1278   9.8840   0.1456   10.080   0.2101 -0.1962000 0.2556000 
1 1 1   11    5   50 o   9.8750   0.1325   9.7180   0.1556   10.030   0.2145 -0.3143000 0.2650000 
1 1 1   11    5   51 o   7.3740   0.1515   7.2220   0.1750   7.5260   0.2473 -0.3039000 0.3030000 
1 1 1   11    5   52 o   19.590   0.1580   19.390   0.1656   19.790   0.2691 -0.4012000 0.3160000 
1 1 1   11    5   53 o   7.8710   0.1882   7.8720   0.1653   7.8690   0.3381 0.2666000E-02 0.3763000 
1 1 1   11    5   54 o   23.780   0.1450   23.840   0.1839   23.720   0.2243 0.1248000 0.2900000 
1 1 1   11    5   55 o   10.470   0.1433   10.240   0.2282   10.710   0.1734 -0.4692000 0.2866000 
1 1 1   11    5   56 o   3.7880   0.2898   3.8370   0.4710   3.7390   0.3378 0.9723000E-01 0.5796000 
1 1 1   11    5   57 o   5.4110   0.2152   5.4630   0.3472   5.3590   0.2544 0.1043000 0.4304000 
1 1 1   11    5   58 o   6.0460   0.1665   5.9310   0.2317   6.1600   0.2391 -0.2290000 0.3330000 
1 1 1   11    5   59 o   10.940   0.1226   11.220   0.1692   10.670   0.1773 0.5520000 0.2451000 
1 1 1   11    5   60 o   16.330   0.1448   16.360   0.1670   16.300   0.2365 0.5258000E-01 0.2895000 
1 1 1   11    5   61 o   6.2420   0.2183   6.4510   0.2305   6.0320   0.3709 0.4185000 0.4367000 
1 1 1   11    5   62 o   6.1980   0.1776   6.1760   0.2394   6.2200   0.2625 -0.4448000E-01 0.3553000 
1 1 1   11    5   63 o   11.200   0.1245   10.940   0.1723   11.460   0.1798 -0.5291000 0.2490000 
1 1 1   11    5   64 o   9.3610   0.1372   9.2700   0.1877   9.4510   0.2002 -0.1811000 0.2745000 
1 1 1   11    5   65 o   5.5060   0.1998   5.3060   0.2749   5.7070   0.2900 -0.4016000 0.3996000 
1 1 1   11    5   66 o   4.1890   0.2770   3.9590   0.4192   4.4180   0.3623 -0.4588000 0.5541000 
1 1 1   11    5   67 o   1.7020   0.4499   1.9950   0.6674   1.4090   0.6036 0.5860000 0.8999000 
1 1 1   11    5   68 o   2.6920   0.5375   3.1360   0.8523   2.2490   0.6550 0.8878000 1.075000 
1 1 1   11    5   69 o   11.370   0.1619   11.280   0.2551   11.470   0.1994 -0.1887000 0.3237000 
1 1 1   11    5   70 o   11.870   0.1379   11.670   0.1896   12.080   0.2001 -0.4146000 0.2757000 
1 1 1   11    5   71 o   12.900   0.1563   12.930   0.1843   12.880   0.2526 0.4139000E-01 0.3127000 
1 1 1   11    5   72 o   2.2560   0.4682   1.7560   0.6697   2.7560   0.6545 -1.000000 0.9364000 
1 1 1   11    5   73 o   8.6060   0.1926   8.7100   0.2596   8.5020   0.2847 0.2079000 0.3853000 
1 1 1   11    5   74 o   8.4160   0.1981   8.7440   0.2545   8.0880   0.3036 0.6562000 0.3961000 
1 1 1   11    5   75 o   5.5400   0.2415   5.5210   0.3354   5.5590   0.3477 -0.3770000E-01 0.4831000 
1 1 1   11    5   76 o   4.0360   0.3309   3.6380   0.4972   4.4340   0.4366 -0.7960000 0.6617000 
1 1 1   11    5   77 o   7.4470   0.2113   7.5690   0.2563   7.3260   0.3360 0.2423000 0.4226000 
1 1 1   11    5   78 o   8.2740   0.2088   8.4150   0.2771   8.1320   0.3123 0.2829000 0.4175000 
1 1 1   11    5   79 o   8.8930   0.1832   8.7620   0.2664   9.0230   0.2516 -0.2604000 0.3664000 
1 1 1   11    5   80 o   4.2460   0.3346   4.7420   0.4037   3.7500   0.5336 0.9916000 0.6691000 
1 1 1   11    5   81 o   2.9010   0.4651   2.7820   0.6755   3.0210   0.6395 -0.2390000 0.9302000 
1 1 1   11    5   82 o   7.0080   0.2426   7.3830   0.3747   6.6340   0.3083 0.7492000 0.4852000 
1 1 1   11    5   83 o   1.6840   0.5084   1.8260   0.7712   1.5410   0.6625 0.2852000 1.017000 
1 1 1   11    5   84 o   2.1920   0.5555   2.4880   0.8289   1.8950   0.7399 0.5928000 1.111000 
1 1 1   11    5   85 o   6.8190   0.2198   6.6560   0.3136   6.9830   0.3082 -0.3265000 0.4397000 
1 1 1   11    5   86 o   2.3220   0.5144   2.9310   0.7542   1.7140   0.6998 1.218000 1.029000 
1 1 1   11    5   87 o   8.9520   0.2185   9.1450   0.3037   8.7600   0.3143 0.3850000 0.4370000 
1 1 1   11    5   88 o   4.8980   0.3276   4.3160   0.4834   5.4800   0.4422 -1.165000 0.6551000 
1 1 1   11    5   89 o   6.9740   0.2206   6.8580   0.3213   7.0910   0.3023 -0.2333000 0.4412000 
1 1 1   11    5   90 o   1.8840   0.5173   2.0000   0.7429   1.7670   0.7199 0.2327000 1.035000 
1 1 1   11    5   91 o   4.7910   0.3100   4.3450   0.4925   5.2370   0.3767 -0.8915000 0.6201000 
1 1 1   11    5   92 o   3.6220   0.4358   3.5780   0.6033   3.6660   0.6291 -0.8790000E-01 0.8717000 
1 1 1   11    5   93 o   3.7620   0.4350   4.3160   0.4889   3.2070   0.7197 1.108000 0.8701000 
1 1 1   11    5   94 o   7.8030   0.2148   8.1200   0.2750   7.4870   0.3301 0.6330000 0.4296000 
1 1 1   11    5   95 o   2.2920   0.4931   2.9160   0.6975   1.6690   0.6971 1.247000 0.9861000 
1 1 1   11    5   96 o   3.4430   0.4164   3.6610   0.5632   3.2250   0.6134 0.4366000 0.8327000 
1 1 1   11    5   97 o   2.4640   0.5609   3.1020   0.8545   1.8270   0.7268 1.275000 1.122000 
1 1 1   11    5   98 o   3.8210   0.4495   4.6940   0.6027   2.9480   0.6670 1.745000 0.8990000 
1 1 1   11    5   99 o   2.5200   0.5057   3.4680   0.7384   1.5720   0.6912 1.896000 1.011000 
1 1 1   11    5  100 o   1.5380   0.4731   1.5960   0.6736   1.4800   0.6646 0.1162000 0.9462000 
1 1 1   11    5  101 o   2.0730   0.5148   2.3660   0.7445   1.7810   0.7111 0.5855000 1.030000 
1 1 1   11    5  102 o   3.2970   0.4651   3.7710   0.5240   2.8230   0.7685 0.9484000 0.9302000 
1 1 1   11    5  103 o   1.8060   0.5101   1.5170   0.6781   2.0940   0.7621 -0.5772000 1.020000 
1 1 1   11    5  104 o   4.6280   0.3292   4.8940   0.4775   4.3620   0.4533 0.5318000 0.6584000 
1 1 1   11    5  105 o   2.8780   0.4958   2.4180   0.7952   3.3380   0.5922 -0.9200000 0.9915000 
1 1 1   11    5  106 o   1.6140   0.4612   2.2080   0.7728   1.0210   0.5037 1.188000 0.9225000 
1 1 1   11    5  107 o   3.4650   0.4674   2.9110   0.7434   4.0190   0.5667 -1.108000 0.9348000 
1 1 1   11    7    0 o   8.5210   0.1731   8.5210   0.1731   8.5210   0.1731 0.000000 0.000000 
1 1 1   11    7    1 o   10.940   0.1223   11.020   0.1723   10.850   0.1735 0.1727000 0.2445000 
1 1 1   11    7    2 o   14.820   0.1292   14.720   0.1810   14.920   0.1845 -0.2068000 0.2585000 
1 1 1   11    7    3 o   10.210   0.1219   10.190   0.1687   10.220   0.1760 -0.3069000E-01 0.2438000 
1 1 1   11    7    4 o   14.310   0.1267   14.330   0.1779   14.290   0.1804 0.4393000E-01 0.2534000 
1 1 1   11    7    5 o   10.190   0.1210   10.210   0.1696   10.170   0.1727 0.4207000E-01 0.2420000 
1 1 1   11    7    6 o   9.1730   0.1644   9.1790   0.2783   9.1670   0.1750 0.1274000E-01 0.3287000 
1 1 1   11    7    7 o   8.7420   0.1627   8.7240   0.2728   8.7590   0.1773 -0.3434000E-01 0.3254000 
1 1 1   11    7    8 o   2.7280   0.2736   2.5650   0.4108   2.8910   0.3615 -0.3264000 0.5472000 
1 1 1   11    7    9 o   17.380   0.1386   17.720   0.1962   17.040   0.1958 0.6827000 0.2772000 
1 1 1   11    7   10 o   10.400   0.1225   10.360   0.1674   10.440   0.1790 -0.8637000E-01 0.2451000 
1 1 1   11    7   11 o   12.600   0.1474   12.580   0.1726   12.620   0.2391 -0.3879000E-01 0.2949000 
1 1 1   11    7   12 o   13.280   0.1518   13.010   0.1734   13.550   0.2493 -0.5393000 0.3037000 
1 1 1   11    7   13 o   1.8310   0.4015   1.6570   0.5111   2.0060   0.6194 -0.3490000 0.8031000 
1 1 1   11    7   14 o   8.5400   0.1308   8.5910   0.1696   8.4890   0.1993 0.1011000 0.2617000 
1 1 1   11    7   15 o   4.5500   0.1883   4.9180   0.2210   4.1810   0.3051 0.7368000 0.3767000 
1 1 1   11    7   16 o   5.0300   0.1875   5.2000   0.2719   4.8610   0.2582 0.3388000 0.3750000 
1 1 1   11    7   17 o   7.6380   0.1537   7.7910   0.2249   7.4840   0.2097 0.3065000 0.3075000 
1 1 1   11    7   18 o   5.5920   0.1796   5.1240   0.2688   6.0590   0.2383 -0.9350000 0.3592000 
1 1 1   11    7   19 o   11.480   0.1450   11.490   0.2193   11.460   0.1898 0.3104000E-01 0.2901000 
1 1 1   11    7   20 o   10.870   0.1257   10.780   0.1594   10.960   0.1946 -0.1807000 0.2515000 
1 1 1   11    7   21 o   16.340   0.1333   16.600   0.1757   16.090   0.2006 0.5074000 0.2667000 
1 1 1   11    7   22 o   9.9720   0.1711   9.6040   0.1689   10.340   0.2977 -0.7358000 0.3423000 
1 1 1   11    7   23 o   9.8300   0.1702   9.5010   0.1666   10.160   0.2969 -0.6584000 0.3405000 
1 1 1   11    7   24 o   8.6150   0.1249   8.6400   0.1700   8.5900   0.1830 0.5005000E-01 0.2498000 
1 1 1   11    7   25 o   10.370   0.1356   10.170   0.1676   10.580   0.2133 -0.4108000 0.2713000 
1 1 1   11    7   26 o   7.7490   0.1512   7.6020   0.1859   7.8960   0.2386 -0.2941000 0.3025000 
1 1 1   11    7   27 o   10.080   0.1392   9.9820   0.1717   10.170   0.2191 -0.1891000 0.2784000 
1 1 1   11    7   28 o   6.4370   0.1675   6.3490   0.2090   6.5240   0.2618 -0.1747000 0.3350000 
1 1 1   11    7   29 o   5.1480   0.1945   5.1230   0.2488   5.1740   0.2990 -0.5070000E-01 0.3890000 
1 1 1   11    7   30 o   13.150   0.2423   12.740   0.4329   13.570   0.2179 -0.8296000 0.4846000 
1 1 1   11    7   31 o   5.0170   0.2386   5.0060   0.3395   5.0280   0.3354 -0.2241000E-01 0.4772000 
1 1 1   11    7   32 o   9.6130   0.2190   9.5490   0.1885   9.6760   0.3953 -0.1269000 0.4379000 
1 1 1   11    7   33 f   14.550   0.1667   14.700   0.1819   14.410   0.2794 0.2885000 0.3335000 
1 1 1   11    7   34 o   4.1040   0.2513   3.5250   0.3813   4.6820   0.3274 -1.158000 0.5026000 
1 1 1   11    7   35 o   3.6210   0.2849   3.7100   0.3745   3.5330   0.4295 0.1772000 0.5698000 
1 1 1   11    7   36 o   11.680   0.1634   11.890   0.2551   11.470   0.2043 0.4204000 0.3268000 
1 1 1   11    7   37 o   6.3580   0.1859   6.2200   0.2594   6.4950   0.2664 -0.2753000 0.3718000 
1 1 1   11    7   38 o   11.260   0.1679   11.360   0.2627   11.170   0.2092 0.1834000 0.3358000 
1 1 1   11    7   39 o   7.8090   0.1532   7.6380   0.1849   7.9800   0.2444 -0.3422000 0.3065000 
1 1 1   11    7   40 o   2.1950   0.3912   2.5470   0.4402   1.8430   0.6468 0.7035000 0.7824000 
1 1 1   11    7   41 o   13.060   0.1626   12.960   0.1999   13.150   0.2566 -0.1952000 0.3253000 
1 1 1   11    7   42 f   6.9550   0.1885   6.8510   0.1923   7.0600   0.3243 -0.2096000 0.3770000 
1 1 1   11    7   43 o   3.4350   0.3187   2.5520   0.4170   4.3170   0.4821 -1.764000 0.6374000 
1 1 1   11    7   44 o   14.160   0.1437   14.330   0.1988   13.980   0.2075 0.3555000 0.2874000 
1 1 1   11    7   45 o   3.8910   0.2824   4.2650   0.2803   3.5160   0.4903 0.7493000 0.5647000 
1 1 1   11    7   46 o   16.430   0.1470   16.410   0.2066   16.440   0.2092 -0.2752000E-01 0.2940000 
1 1 1   11    7   47 o   8.3010   0.1581   8.4490   0.1727   8.1540   0.2650 0.2958000 0.3163000 
1 1 1   11    7   48 o   9.1790   0.1552   9.1390   0.1706   9.2190   0.2594 -0.7965000E-01 0.3105000 
1 1 1   11    7   49 o   13.290   0.1975   13.070   0.1575   13.520   0.3621 -0.4419000 0.3949000 
1 1 1   11    7   50 o   11.410   0.2010   11.370   0.1563   11.460   0.3704 -0.8691000E-01 0.4020000 
1 1 1   11    7   51 o   1.6430   0.4385   1.2490   0.5080   2.0370   0.7150 -0.7883000 0.8771000 
1 1 1   11    7   52 o   5.8300   0.2462   5.6840   0.3582   5.9770   0.3380 -0.2936000 0.4925000 
1 1 1   11    7   53 o   17.290   0.1568   17.290   0.2250   17.290   0.2185 0.2800000E-02 0.3137000 
1 1 1   11    7   54 o   12.830   0.1611   12.680   0.2364   12.980   0.2190 -0.3012000 0.3222000 
1 1 1   11    7   55 f   6.4280   0.1867   6.2420   0.2219   6.6140   0.3002 -0.3726000 0.3733000 
1 1 1   11    7   56 o   5.9260   0.2030   5.8420   0.2298   6.0110   0.3348 -0.1695000 0.4061000 
1 1 1   11    7   57 o   6.0690   0.1963   6.0140   0.2300   6.1230   0.3181 -0.1086000 0.3926000 
1 1 1   11    7   58 o   15.040   0.1466   15.090   0.1846   14.990   0.2278 0.9970000E-01 0.2933000 
1 1 1   11    7   59 o   5.5120   0.2329   5.6180   0.2567   5.4060   0.3887 0.2129000 0.4658000 
1 1 1   11    7   60 o   6.7180   0.2021   6.8830   0.2207   6.5530   0.3386 0.3295000 0.4042000 
1 1 1   11    7   61 o   10.430   0.1593   10.650   0.1843   10.210   0.2598 0.4319000 0.3185000 
1 1 1   11    7   62 o   12.180   0.1535   12.210   0.1796   12.160   0.2490 0.5411000E-01 0.3070000 
1 1 1   11    7   63 o   9.3920   0.1716   9.0940   0.2003   9.6900   0.2787 -0.5960000 0.3432000 
1 1 1   11    7   64 o   10.160   0.1649   9.9600   0.2008   10.360   0.2617 -0.4001000 0.3299000 
1 1 1   11    7   65 o   5.6140   0.3120   5.4540   0.4627   5.7740   0.4187 -0.3199000 0.6240000 
1 1 1   11    7   66 o   4.0640   0.3573   3.7050   0.4426   4.4240   0.5611 -0.7193000 0.7146000 
1 1 1   11    7   67 o   4.1980   0.3446   4.1350   0.4025   4.2620   0.5595 -0.1273000 0.6893000 
1 1 1   11    7   68 o   4.7030   0.3100   4.4800   0.3697   4.9270   0.4976 -0.4468000 0.6200000 
1 1 1   11    7   69 o   12.100   0.1675   12.470   0.1980   11.730   0.2702 0.7331000 0.3350000 
1 1 1   11    7   70 o   9.0600   0.1982   9.2730   0.2285   8.8480   0.3239 0.4256000 0.3964000 
1 1 1   11    7   71 o   9.4460   0.2394   9.2320   0.2459   9.6600   0.4110 -0.4275000 0.4789000 
1 1 1   11    7   72 o   12.870   0.2027   12.860   0.2216   12.880   0.3396 -0.1880000E-01 0.4055000 
1 1 1   11    7   73 o   1.7940   0.4930   2.1320   0.7090   1.4560   0.6852 0.6764000 0.9860000 
1 1 1   11    7   74 o   4.1820   0.4035   4.6240   0.4008   3.7400   0.7004 0.8833000 0.8070000 
1 1 1   11    7   75 o   10.300   0.2474   10.620   0.2390   9.9740   0.4334 0.6439000 0.4949000 
1 1 1   11    7   76 o   14.420   0.2064   14.380   0.2167   14.460   0.3513 -0.8261000E-01 0.4128000 
1 1 1   11    7   77 o   2.8440   0.4789   3.6030   0.5824   2.0850   0.7604 1.517000 0.9578000 
1 1 1   11    7   78 o   6.9580   0.2146   6.7060   0.3035   7.2100   0.3035 -0.5040000 0.4292000 
1 1 1   11    7   79 o   8.4240   0.1883   8.6020   0.2483   8.2450   0.2831 0.3566000 0.3766000 
1 1 1   11    7   80 o   7.5150   0.2080   7.8590   0.2737   7.1720   0.3132 0.6871000 0.4159000 
1 1 1   11    7   81 o   9.1430   0.1857   9.2560   0.2487   9.0300   0.2758 0.2261000 0.3713000 
1 1 1   11    7   82 o   4.6410   0.3996   4.1650   0.6755   5.1170   0.4270 -0.9518000 0.7991000 
1 1 1   11    7   83 o   1.8360   0.5391   2.0110   0.8177   1.6610   0.7027 0.3498000 1.078000 
1 1 1   11    7   84 o   3.8590   0.4029   3.5760   0.6238   4.1420   0.5100 -0.5662000 0.8058000 
1 1 1   11    7   85 o   5.5960   0.2742   5.4800   0.3939   5.7110   0.3817 -0.2312000 0.5485000 
1 1 1   11    7   86 o   3.3220   0.4645   3.7940   0.5461   2.8490   0.7516 0.9450000 0.9291000 
1 1 1   11    7   87 o   2.4180   0.5556   2.4440   0.7248   2.3930   0.8423 0.5140000E-01 1.111000 
1 1 1   11    7   88 o   2.3350   0.5492   2.4090   0.7447   2.2610   0.8074 0.1487000 1.098000 
1 1 1   11    7   89 o   2.2700   0.5408   2.4170   0.8068   2.1240   0.7204 0.2931000 1.082000 
1 1 1   11    7   90 f   1.6400   0.4585   1.1390   0.5518   2.1410   0.7324 -1.002000 0.9170000 
1 1 1   11    7   91 f   6.3780   0.2573   6.6810   0.3736   6.0750   0.3538 0.6065000 0.5146000 
1 1 1   11    7   92 o   2.1880   0.5527   2.3760   0.8134   2.0000   0.7485 0.3760000 1.105000 
1 1 1   11    7   93 o   12.450   0.1840   12.340   0.2625   12.550   0.2579 -0.2105000 0.3680000 
1 1 1   11    7   94 o   6.4250   0.2462   6.8070   0.3234   6.0420   0.3713 0.7657000 0.4924000 
1 1 1   11    7   95 f   6.6660   0.2440   6.6740   0.3599   6.6590   0.3297 0.1455000E-01 0.4881000 
1 1 1   11    7   96 o   1.6750   0.4934   1.8580   0.7401   1.4920   0.6528 0.3662000 0.9869000 
1 1 1   11    7   97 o   3.0080   0.4872   2.9150   0.6792   3.1010   0.6985 -0.1868000 0.9743000 
1 1 1   11    7   98 o   1.6250   0.4930   1.6160   0.6830   1.6340   0.7112 -0.1849000E-01 0.9861000 
1 1 1   11    7   99 o   2.5350   0.4543   1.6570   0.6992   3.4130   0.5801 -1.756000 0.9085000 
1 1 1   11    7  100 o   2.5290   0.5232   2.7540   0.7026   2.3040   0.7756 0.4502000 1.046000 
1 1 1   11    7  101 o   1.9100   0.5219   1.7460   0.7120   2.0730   0.7631 -0.3274000 1.044000 
1 1 1   11    7  102 o   3.5400   0.4383   3.3880   0.6888   3.6920   0.5423 -0.3044000 0.8767000 
1 1 1   11    7  103 o   1.6000   0.4881   1.8240   0.7532   1.3750   0.6210 0.4487000 0.9763000 
1 1 1   11    7  104 o   2.5740   0.5312   2.3740   0.7601   2.7740   0.7423 -0.4003000 1.062000 
1 1 1   11    7  105 o   2.3200   0.5223   2.6310   0.7513   2.0090   0.7257 0.6219000 1.045000 
1 1 1   11    9    0 o   13.550   0.2024   13.550   0.2024   13.550   0.2024 0.000000 0.000000 
1 1 1   11    9    1 o   11.800   0.1441   12.030   0.2065   11.570   0.2011 0.4549000 0.2883000 
1 1 1   11    9    2 o   6.3220   0.1725   6.3110   0.2424   6.3330   0.2454 -0.2134000E-01 0.3450000 
1 1 1   11    9    3 o   9.5920   0.1459   9.7440   0.2071   9.4410   0.2055 0.3023000 0.2917000 
1 1 1   11    9    4 o   2.9650   0.3208   2.6950   0.4986   3.2340   0.4039 -0.5390000 0.6416000 
1 1 1   11    9    5 o   1.1190   0.3520   0.9203   0.4399   1.3180   0.5496 -0.3979000 0.7039000 
1 1 1   11    9    6 o   6.5830   0.1718   6.4040   0.2457   6.7620   0.2400 -0.3578000 0.3435000 
1 1 1   11    9    7 o   7.3760   0.1645   7.3780   0.2327   7.3740   0.2326 0.4583000E-02 0.3290000 
1 1 1   11    9    8 o   8.7000   0.1556   8.7240   0.2136   8.6770   0.2263 0.4687000E-01 0.3111000 
1 1 1   11    9    9 o   8.2720   0.1581   8.0650   0.2167   8.4790   0.2302 -0.4137000 0.3162000 
1 1 1   11    9   10 o   3.9060   0.2607   3.7790   0.3688   4.0330   0.3685 -0.2544000 0.5214000 
1 1 1   11    9   11 o   8.9160   0.1543   8.9770   0.2149   8.8550   0.2215 0.1224000 0.3086000 
1 1 1   11    9   12 o   8.9060   0.1786   8.8730   0.2753   8.9400   0.2276 -0.6754000E-01 0.3572000 
1 1 1   11    9   13 o   5.8740   0.2237   5.7560   0.3517   5.9930   0.2766 -0.2371000 0.4474000 
1 1 1   11    9   14 o   7.1800   0.2460  ?   ?    7.1800   0.2460      ?      ? 
1 1 1   11    9   15 f   9.8700   0.2010   9.8800   0.3392   9.8610   0.2157 0.1833000E-01 0.4020000 
1 1 1   11    9   16 o   1.5870   0.4512   1.4670   0.6733   1.7060   0.6008 -0.2397000 0.9024000 
1 1 1   11    9   17 o   7.8790   0.2971   8.0920   0.3702   7.6650   0.4647 0.4270000 0.5941000 
1 1 1   11    9   18 o   2.2500   0.5295   2.4330   0.6222   2.0660   0.8569 0.3670000 1.059000 
1 1 1   11    9   19 o   5.0670   0.3504   5.0820   0.3083   5.0510   0.6293 0.3082000E-01 0.7008000 
1 1 1   11    9   20 o   21.420   0.1629   21.380   0.2154   21.470   0.2443 -0.9100000E-01 0.3257000 
1 1 1   11    9   21 o   12.640   0.1497   12.550   0.2002   12.730   0.2227 -0.1799000 0.2994000 
1 1 1   11    9   22 o   16.030   0.1490   16.010   0.1983   16.060   0.2223 -0.5593000E-01 0.2980000 
1 1 1   11    9   23 f   14.170   0.1743   14.230   0.2013   14.100   0.2845 0.1243000 0.3485000 
1 1 1   11    9   24 o   11.460   0.1699   11.500   0.2025   11.420   0.2728 0.7405000E-01 0.3397000 
1 1 1   11    9   25 o   15.360   0.1765   15.240   0.2024   15.490   0.2893 -0.2443000 0.3531000 
1 1 1   11    9   26 f   12.830   0.1717   12.910   0.2026   12.740   0.2772 0.1702000 0.3433000 
1 1 1   11    9   27 o   18.470   0.1910   18.480   0.2325   18.450   0.3030 0.3167000E-01 0.3820000 
1 1 1   11    9   28 o   11.500   0.1734   11.750   0.2129   11.260   0.2738 0.4879000 0.3468000 
1 1 1   11    9   29 o   10.070   0.1842   9.8840   0.2215   10.260   0.2944 -0.3783000 0.3684000 
1 1 1   11    9   30 o   10.500   0.1777   10.310   0.2203   10.700   0.2789 -0.3884000 0.3554000 
1 1 1   11    9   31 o   11.140   0.1748   11.490   0.2111   10.790   0.2786 0.7097000 0.3495000 
1 1 1   11    9   32 o   6.7610   0.2179   7.0260   0.2812   6.4960   0.3330 0.5302000 0.4358000 
1 1 1   11    9   33 o   10.260   0.1909   10.340   0.2923   10.180   0.2456 0.1659000 0.3817000 
1 1 1   11    9   34 o   5.4380   0.2845   5.4620   0.4741   5.4130   0.3148 0.4954000E-01 0.5691000 
1 1 1   11    9   35 o   1.7280   0.4953   1.5640   0.6719   1.8910   0.7279 -0.3270000 0.9906000 
1 1 1   11    9   36 o   11.000   0.3257   11.330   0.2550   10.680   0.5994 0.6472000 0.6514000 
1 1 1   11    9   37 o   12.310   0.3126   12.280   0.2527   12.340   0.5718 -0.5556000E-01 0.6252000 
1 1 1   11    9   38 o   16.930   0.1666   16.960   0.2480   16.900   0.2227 0.5870000E-01 0.3333000 
1 1 1   11    9   39 o   10.860   0.1744   10.820   0.2602   10.910   0.2324 -0.8957000E-01 0.3489000 
1 1 1   11    9   40 o   9.5590   0.1994   9.2360   0.2828   9.8820   0.2813 -0.6458000 0.3988000 
1 1 1   11    9   41 o   5.2890   0.3591  ?   ?    5.2890   0.3591      ?      ? 
1 1 1   11    9   42 o   7.9690   0.2694  ?   ?    7.9690   0.2694      ?      ? 
1 1 1   11    9   43 o   10.170   0.2033   9.9950   0.3312   10.340   0.2359 -0.3410000 0.4067000 
1 1 1   11    9   44 f   15.870   0.1781   15.830   0.2779   15.900   0.2228 -0.7321000E-01 0.3562000 
1 1 1   11    9   45 o   2.1380   0.5161   1.7230   0.7430   2.5530   0.7164 -0.8308000 1.032000 
1 1 1   11    9   46 o   14.380   0.2140   14.340   0.2877   14.430   0.3169 -0.9132000E-01 0.4281000 
1 1 1   11    9   47 o   10.240   0.2426   10.300   0.3176   10.170   0.3667 0.1291000 0.4851000 
1 1 1   11    9   48 o   9.3310   0.1716   9.1900   0.2247   9.4720   0.2595 -0.2816000 0.3432000 
1 1 1   11    9   49 o   16.740   0.1546   16.900   0.2100   16.580   0.2270 0.3282000 0.3093000 
1 1 1   11    9   50 o   20.930   0.1896   20.870   0.2977   21.000   0.2347 -0.1343000 0.3791000 
1 1 1   11    9   51 o   13.140   0.1540   13.120   0.2014   13.160   0.2330 -0.4640000E-01 0.3079000 
1 1 1   11    9   52 o   6.8580   0.2098   7.1440   0.2599   6.5720   0.3295 0.5720000 0.4196000 
1 1 1   11    9   53 o   9.5960   0.1739   9.8890   0.2218   9.3040   0.2679 0.5850000 0.3478000 
1 1 1   11    9   54 o   3.9700   0.3362   3.8280   0.4433   4.1120   0.5056 -0.2838000 0.6724000 
1 1 1   11    9   55 o   9.0790   0.1801   9.0070   0.2345   9.1500   0.2734 -0.1432000 0.3602000 
1 1 1   11    9   56 o   4.1730   0.3695   4.5040   0.3979   3.8420   0.6226 0.6621000 0.7389000 
1 1 1   11    9   57 o   5.4770   0.2695   5.3490   0.3396   5.6060   0.4186 -0.2571000 0.5391000 
1 1 1   11    9   58 o   5.7440   0.2633   6.2130   0.3023   5.2750   0.4312 0.9378000 0.5266000 
1 1 1   11    9   59 o   9.0750   0.2509   9.2960   0.3940   8.8550   0.3107 0.4410000 0.5017000 
1 1 1   11    9   60 o   14.170   0.1638   14.190   0.2099   14.140   0.2514 0.5182000E-01 0.3276000 
1 1 1   11    9   61 o   21.760   0.1988   21.990   0.3106   21.530   0.2482 0.4636000 0.3976000 
1 1 1   11    9   62 o   8.8890   0.2660   8.6090   0.4323   9.1690   0.3102 -0.5598000 0.5321000 
1 1 1   11    9   63 o   8.9200   0.2009   8.7550   0.2519   9.0840   0.3130 -0.3285000 0.4018000 
1 1 1   11    9   64 o   8.3340   0.2099   8.1900   0.2585   8.4780   0.3307 -0.2885000 0.4198000 
1 1 1   11    9   65 o   9.4400   0.1963   9.1710   0.2463   9.7080   0.3058 -0.5373000 0.3927000 
1 1 1   11    9   66 o   11.560   0.1794   11.490   0.2242   11.620   0.2802 -0.1343000 0.3588000 
1 1 1   11    9   67 o   2.9700   0.5684   3.1640   0.6365   2.7770   0.9418 0.3866000 1.137000 
1 1 1   11    9   68 o   2.6630   0.5957   1.9490   0.7323   3.3760   0.9398 -1.426000 1.191000 
1 1 1   11    9   69 o   6.9700   0.2977   7.0930   0.2907   6.8480   0.5195 0.2450000 0.5953000 
1 1 1   11    9   70 o   8.7550   0.2059   8.2610   0.2536   9.2490   0.3244 -0.9885000 0.4118000 
1 1 1   11    9   71 o   10.120   0.1932   9.7870   0.2284   10.460   0.3116 -0.6696000 0.3864000 
1 1 1   11    9   72 o   6.1730   0.3666   6.2210   0.3313   6.1250   0.6540 0.9621000E-01 0.7331000 
1 1 1   11    9   73 o   10.110   0.2460   10.390   0.2451   9.8200   0.4265 0.5721000 0.4919000 
1 1 1   11    9   74 o   10.970   0.1970   11.300   0.2390   10.630   0.3131 0.6656000 0.3939000 
1 1 1   11    9   75 o   12.360   0.1803   12.270   0.2176   12.450   0.2876 -0.1847000 0.3606000 
1 1 1   11    9   76 o   15.930   0.1668   16.000   0.2056   15.850   0.2628 0.1435000 0.3336000 
1 1 1   11    9   77 o   3.3580   0.5215   3.5770   0.5162   3.1390   0.9064 0.4380000 1.043000 
1 1 1   11    9   78 o   2.3840   0.5742   2.3450   0.7171   2.4230   0.8971 -0.7829000E-01 1.148000 
1 1 1   11    9   79 o   5.9260   0.3142   5.9890   0.3371   5.8630   0.5304 0.1264000 0.6284000 
1 1 1   11    9   80 o   4.7950   0.4211   5.2250   0.5945   4.3650   0.5966 0.8599000 0.8422000 
1 1 1   11    9   81 o   2.3230   0.5764   1.7880   0.7979   2.8570   0.8322 -1.070000 1.153000 
1 1 1   11    9   82 o   1.5090   0.4827   1.3260   0.6126   1.6920   0.7460 -0.3656000 0.9653000 
1 1 1   11    9   83 o   1.6440   0.5112   1.7040   0.7219   1.5850   0.7241 0.1188000 1.022000 
1 1 1   11    9   84 o   5.8630   0.3280   6.3920   0.3671   5.3340   0.5437 1.059000 0.6561000 
1 1 1   11    9   85 o   1.9320   0.5066   2.4710   0.7722   1.3930   0.6558 1.078000 1.013000 
1 1 1   11    9   86 f   3.4200   0.4810   3.2750   0.6316   3.5660   0.7256 -0.2912000 0.9619000 
1 1 1   11    9   87 o   5.5350   0.3109   5.7770   0.3632   5.2930   0.5047 0.4840000 0.6218000 
1 1 1   11    9   88 o   5.3590   0.2964   5.0770   0.4076   5.6400   0.4305 -0.5629000 0.5928000 
1 1 1   11    9   89 o   1.7400   0.5224   1.3220   0.6101   2.1580   0.8481 -0.8365000 1.045000 
1 1 1   11    9   90 o   2.4350   0.5426   2.9200   0.6970   1.9500   0.8318 0.9695000 1.085000 
1 1 1   11    9   91 o   2.1680   0.5470   2.4640   0.7755   1.8720   0.7716 0.5915000 1.094000 
1 1 1   11    9   92 o   2.9350   0.5374   3.6800   0.6828   2.1900   0.8301 1.490000 1.075000 
1 1 1   11    9   93 o   4.1260   0.4405   4.7550   0.4722   3.4970   0.7437 1.258000 0.8809000 
1 1 1   11    9   94 o   3.1160   0.5166   3.3050   0.6341   2.9260   0.8157 0.3790000 1.033000 
1 1 1   11    9   95 o   2.6620   0.5982   2.5700   0.7271   2.7540   0.9501 -0.1848000 1.196000 
1 1 1   11    9   96 o   2.0920   0.5486   2.4200   0.7467   1.7650   0.8039 0.6551000 1.097000 
1 1 1   11    9   97 o   3.5340   0.5042   4.6550   0.4330   2.4130   0.9107 2.242000 1.008000 
1 1 1   11    9   98 o   2.9230   0.5547   3.2220   0.6252   2.6240   0.9165 0.5985000 1.109000 
1 1 1   11    9   99 o   2.1500   0.5396   2.4280   0.7456   1.8720   0.7802 0.5560000 1.079000 
1 1 1   11    9  100 o   5.4350   0.3983   5.9020   0.3954   4.9680   0.6916 0.9346000 0.7967000 
1 1 1   11    9  101 o   2.2640   0.5951   1.6810   0.7171   2.8460   0.9500 -1.165000 1.190000 
1 1 1   11    9  102 o   2.0580   0.5448   1.6320   0.6903   2.4850   0.8430 -0.8529000 1.090000 
1 1 1   11    9  103 o   2.7140   0.5675   2.6500   0.7671   2.7790   0.8365 -0.1283000 1.135000 
1 1 1   11   11    0 o   3.8660   0.4499   3.8660   0.4499   3.8660   0.4499 0.000000 0.000000 
1 1 1   11   11    1 o   7.8680   0.1988   8.1020   0.2829   7.6330   0.2793 0.4690000 0.3975000 
1 1 1   11   11    2 o   13.880   0.1691   13.820   0.2398   13.950   0.2384 -0.1270000 0.3382000 
1 1 1   11   11    3 o   6.8640   0.2160   7.0490   0.3078   6.6780   0.3032 0.3713000 0.4321000 
1 1 1   11   11    4 o   12.920   0.1713   12.690   0.2438   13.150   0.2407 -0.4561000 0.3426000 
1 1 1   11   11    5 o   2.4820   0.5056   2.6010   0.7747   2.3630   0.6499 0.2378000 1.011000 
1 1 1   11   11    6 o   13.870   0.1937   13.990   0.3032   13.750   0.2412 0.2405000 0.3874000 
1 1 1   11   11    7 o   11.970   0.1982   11.900   0.3128   12.040   0.2434 -0.1358000 0.3964000 
1 1 1   11   11    8 o   3.9970   0.3265   4.2480   0.4314   3.7470   0.4902 0.5007000 0.6530000 
1 1 1   11   11    9 o   12.090   0.1715   12.400   0.2414   11.780   0.2436 0.6159000 0.3429000 
1 1 1   11   11   10 o   5.8810   0.2457   6.2700   0.3152   5.4910   0.3770 0.7785000 0.4914000 
1 1 1   11   11   11 o   13.880   0.2285   13.600   0.2398   14.150   0.3889 -0.5560000 0.4569000 
1 1 1   11   11   12 f   5.6970   0.3587   5.3890   0.3642   6.0040   0.6181 -0.6145000 0.7174000 
1 1 1   11   11   13 f   9.5450   0.1878   9.4930   0.2697   9.5970   0.2615 -0.1034000 0.3757000 
1 1 1   11   11   14 o   1.7320   0.4697   1.5100   0.6498   1.9540   0.6785 -0.4439000 0.9395000 
1 1 1   11   11   15 o   3.8370   0.3541   3.8950   0.5332   3.7800   0.4661 0.1147000 0.7083000 
1 1 1   11   11   16 o   15.560   0.1720   15.610   0.2468   15.520   0.2397 0.9862000E-01 0.3440000 
1 1 1   11   11   17 o   10.900   0.1687   10.880   0.2328   10.920   0.2442 -0.3669000E-01 0.3374000 
1 1 1   11   11   18 o   12.650   0.1671   12.570   0.2327   12.720   0.2400 -0.1494000 0.3343000 
1 1 1   11   11   19 o   11.200   0.1739   11.210   0.2374   11.180   0.2542 0.2864000E-01 0.3478000 
1 1 1   11   11   20 o   9.6920   0.1834   9.7110   0.2463   9.6720   0.2718 0.3978000E-01 0.3668000 
1 1 1   11   11   21 o   23.940   0.1831   24.220   0.2427   23.670   0.2742 0.5451000 0.3662000 
1 1 1   11   11   22 o   14.850   0.1679   14.980   0.2237   14.730   0.2505 0.2490000 0.3358000 
1 1 1   11   11   23 o   12.270   0.1711   12.270   0.2312   12.270   0.2522 -0.3945000E-02 0.3422000 
1 1 1   11   11   24 o   25.450   0.2249   25.600   0.2505   25.300   0.3736 0.2982000 0.4498000 
1 1 1   11   11   25 f   13.190   0.1894   13.250   0.2337   13.120   0.2981 0.1255000 0.3787000 
1 1 1   11   11   26 o   14.320   0.1894   14.720   0.2330   13.930   0.2985 0.7880000 0.3787000 
1 1 1   11   11   27 o   19.460   0.2004   19.850   0.2351   19.070   0.3245 0.7822000 0.4007000 
1 1 1   11   11   28 o   13.980   0.1945   13.940   0.2352   14.020   0.3098 -0.7433000E-01 0.3890000 
1 1 1   11   11   29 o   10.220   0.2017   10.600   0.2557   9.8400   0.3120 0.7607000 0.4034000 
1 1 1   11   11   30 o   14.860   0.1940   15.100   0.2313   14.620   0.3115 0.4775000 0.3880000 
1 1 1   11   11   31 o   5.4110   0.2972   5.5710   0.3995   5.2500   0.4400 0.3211000 0.5943000 
1 1 1   11   11   32 o   10.550   0.2041   10.550   0.2630   10.550   0.3121 -0.1549000E-02 0.4081000 
1 1 1   11   11   33 o   8.0580   0.2327   8.1010   0.3066   8.0150   0.3501 0.8582000E-01 0.4654000 
1 1 1   11   11   34 o   8.2510   0.2217   8.2440   0.3139   8.2590   0.3131 -0.1511000E-01 0.4434000 
1 1 1   11   11   35 o   6.9810   0.2563   6.8430   0.3516   7.1190   0.3730 -0.2760000 0.5126000 
1 1 1   11   11   36 o   6.9260   0.3007   6.6820   0.4850   7.1700   0.3558 -0.4875000 0.6015000 
1 1 1   11   11   37 o   3.7360   0.5119   4.2620   0.7453   3.2110   0.7018 1.051000 1.024000 
1 1 1   11   11   38 o   18.200   0.2126   18.240   0.3128   18.150   0.2881 0.9155000E-01 0.4252000 
1 1 1   11   11   39 o   6.8530   0.2814   6.2470   0.4042   7.4580   0.3917 -1.211000 0.5629000 
1 1 1   11   11   40 o   12.420   0.3777   12.620   0.2679   12.220   0.7062 0.4015000 0.7553000 
1 1 1   11   11   41 o   10.980   0.2529   11.020   0.2903   10.940   0.4142 0.7649000E-01 0.5058000 
1 1 1   11   11   42 o   22.530   0.2106   22.430   0.2538   22.630   0.3361 -0.2017000 0.4212000 
1 1 1   11   11   43 o   4.5500   0.4385   4.7830   0.7072   4.3170   0.5187 0.4657000 0.8770000 
1 1 1   11   11   44 o   16.530   0.1987   16.610   0.3177   16.440   0.2387 0.1680000 0.3974000 
1 1 1   11   11   45 o   11.960   0.2155   11.460   0.3509   12.460   0.2503 -0.9973000 0.4311000 
1 1 1   11   11   46 o   10.960   0.2213   11.280   0.3530   10.630   0.2670 0.6497000 0.4426000 
1 1 1   11   11   47 o   10.010   0.2349   10.100   0.3791   9.9280   0.2775 0.1676000 0.4699000 
1 1 1   11   11   48 o   11.500   0.2169   11.890   0.3490   11.120   0.2576 0.7628000 0.4338000 
1 1 1   11   11   49 o   12.510   0.2149   12.400   0.3489   12.610   0.2509 -0.2095000 0.4297000 
1 1 1   11   11   50 o   15.450   0.2079   15.590   0.3347   15.310   0.2466 0.2776000 0.4158000 
1 1 1   11   11   51 o   6.0980   0.3715   5.6250   0.6392   6.5700   0.3789 -0.9448000 0.7431000 
1 1 1   11   11   52 o   11.360   0.2334   11.440   0.3763   11.270   0.2762 0.1728000 0.4668000 
1 1 1   11   11   53 o   2.5810   0.6165   2.2020   0.9380   2.9600   0.8004 -0.7584000 1.233000 
1 1 1   11   11   54 o   5.7720   0.3837   5.8040   0.6265   5.7400   0.4431 0.6346000E-01 0.7674000 
1 1 1   11   11   55 o   3.2900   0.6078   3.6120   0.9528   2.9670   0.7550 0.6445000 1.216000 
1 1 1   11   11   56 o   1.8140   0.5181   2.0650   0.7572   1.5630   0.7072 0.5016000 1.036000 
1 1 1   11   11   57 o   2.9840   0.5342   2.9770   0.7108   2.9910   0.7976 -0.1391000E-01 1.068000 
1 1 1   11   11   58 o   10.260   0.2622   9.9190   0.4342   10.610   0.2942 -0.6900000 0.5245000 
1 1 1   11   11   59 o   3.1170   0.5352   3.5500   0.6668   2.6840   0.8375 0.8660000 1.070000 
1 1 1   11   11   60 o   3.6710   0.4716   3.5610   0.6246   3.7810   0.7066 -0.2196000 0.9431000 
1 1 1   11   11   61 o   10.050   0.2078   10.270   0.2777   9.8250   0.3093 0.4417000 0.4157000 
1 1 1   11   11   62 o   6.5100   0.2864   6.4120   0.3783   6.6080   0.4302 -0.1964000 0.5729000 
1 1 1   11   11   63 o   7.4340   0.2936   7.6850   0.3324   7.1820   0.4840 0.5027000 0.5871000 
1 1 1   11   11   64 o   15.590   0.2198   15.570   0.2820   15.600   0.3371 -0.2539000E-01 0.4396000 
1 1 1   11   11   65 o   6.4710   0.3238   6.4270   0.4547   6.5150   0.4611 -0.8821000E-01 0.6476000 
1 1 1   11   11   66 o   10.600   0.2168   10.970   0.2774   10.230   0.3333 0.7401000 0.4337000 
1 1 1   11   11   67 o   8.0730   0.2551   8.1100   0.3135   8.0360   0.4025 0.7492000E-01 0.5101000 
1 1 1   11   11   68 o   8.1360   0.3539   8.5100   0.3192   7.7620   0.6317 0.7486000 0.7078000 
1 1 1   11   11   69 o   8.9000   0.2953   9.0290   0.2904   8.7710   0.5143 0.2574000 0.5907000 
1 1 1   11   11   70 o   1.6670   0.5382   1.5410   0.6875   1.7920   0.8282 -0.2511000 1.076000 
1 1 1   11   11   71 o   6.2540   0.2970   5.7330   0.4187   6.7750   0.4212 -1.042000 0.5939000 
1 1 1   11   11   72 o   2.9220   0.5365   2.2720   0.7794   3.5720   0.7376 -1.301000 1.073000 
1 1 1   11   11   73 o   2.3430   0.5828   2.0130   0.7855   2.6740   0.8611 -0.6608000 1.166000 
1 1 1   11   11   74 o   3.0860   0.5737   3.1510   0.7537   3.0220   0.8651 0.1289000 1.147000 
1 1 1   11   11   75 o   4.4100   0.6802   5.5660   1.0560   3.2530   0.8572 2.312000 1.360000 
1 1 1   11   11   76 f   1.9230   0.6017   1.9000   0.8774   1.9470   0.8238 -0.4696000E-01 1.203000 
1 1 1   11   11   77 o   1.7930   0.5787   2.4000   1.0000   1.1850   0.5826 1.216000 1.157000 
1 1 1   11   11   78 o   7.3490   0.2624   7.0620   0.3577   7.6370   0.3839 -0.5751000 0.5247000 
1 1 1   11   11   79 o   5.9450   0.3419   5.7330   0.4188   6.1560   0.5405 -0.4225000 0.6838000 
1 1 1   11   11   80 o   2.2070   0.5673   1.9840   0.7731   2.4300   0.8304 -0.4459000 1.135000 
1 1 1   11   11   81 o   2.3290   0.5663   2.4400   0.7659   2.2170   0.8344 0.2229000 1.133000 
1 1 1   11   11   82 o   2.7010   0.5702   2.2930   0.7866   3.1080   0.8257 -0.8148000 1.140000 
1 1 1   11   11   83 o   1.5830   0.4942   1.7010   0.7138   1.4660   0.6836 0.2356000 0.9883000 
1 1 1   11   11   84 o   1.8090   0.5302   1.4950   0.6662   2.1240   0.8249 -0.6295000 1.060000 
1 1 1   11   11   85 o   1.9840   0.5431   2.2470   0.7767   1.7210   0.7593 0.5264000 1.086000 
1 1 1   11   11   86 o   6.3210   0.2817   6.3180   0.3738   6.3240   0.4216 -0.6799000E-02 0.5634000 
1 1 1   11   11   87 f   3.2900   0.5068   2.6310   0.7542   3.9480   0.6771 -1.317000 1.014000 
1 1 1   11   11   88 o   1.7240   0.5191   1.7760   0.7284   1.6730   0.7398 0.1030000 1.038000 
1 1 1   11   11   89 o   1.7330   0.5202   1.9170   0.7570   1.5500   0.7136 0.3669000 1.040000 
1 1 1   11   11   90 o   1.8160   0.5308   1.5650   0.6907   2.0680   0.8061 -0.5030000 1.062000 
1 1 1   11   11   91 o   4.1840   0.4696   4.0740   0.5210   4.2940   0.7815 -0.2201000 0.9392000 
1 1 1   11   11   92 o   1.7010   0.5445   1.6600   0.7025   1.7420   0.8321 -0.8190000E-01 1.089000 
1 1 1   11   11   93 o   2.4700   0.5739   2.8310   0.7348   2.1090   0.8819 0.7220000 1.148000 
1 1 1   11   11   94 o   2.5040   0.6164   1.8460   0.7728   3.1620   0.9604 -1.316000 1.233000 
1 1 1   11   11   95 o   3.3220   0.5313   2.7500   0.6686   3.8940   0.8258 -1.144000 1.063000 
1 1 1   11   11   96 o   2.2410   0.5305   1.4180   0.6380   3.0640   0.8476 -1.647000 1.061000 
1 1 1   11   11   97 o   2.8440   0.6015   2.1370   0.7715   3.5500   0.9230 -1.413000 1.203000 
1 1 1   11   11   98 o   5.0800   0.4090   5.1610   0.4381   5.0000   0.6907 0.1601000 0.8179000 
1 1 1   11   11   99 o   1.9780   0.5516   1.6810   0.7042   2.2750   0.8493 -0.5943000 1.103000 
1 1 1   11   11  100 o   5.1930   0.4628   5.3500   0.6240   5.0360   0.6836 0.3135000 0.9256000 
1 1 1   11   13    0 o   12.990   0.2790   12.990   0.2790   12.990   0.2790 0.000000 0.000000 
1 1 1   11   13    1 o   4.6820   0.5302   4.8800   0.4948   4.4840   0.9379 0.3968000 1.060000 
1 1 1   11   13    2 o   8.3120   0.3484   8.4360   0.3276   8.1870   0.6149 0.2497000 0.6968000 
1 1 1   11   13    3 o   1.8170   0.7403   1.8170   0.7403  ?   ?       ?      ? 
1 1 1   11   13    4 o   4.2570   0.5510   4.2570   0.5510  ?   ?       ?      ? 
1 1 1   11   13    5 o   18.520   0.2254   18.570   0.2739   18.470   0.3581 0.1048000 0.4508000 
1 1 1   11   13    6 o   3.1890   0.5296   3.6180   0.6654   2.7600   0.8241 0.8581000 1.059000 
1 1 1   11   13    7 o   20.850   0.2004   20.910   0.2832   20.800   0.2836 0.1073000 0.4008000 
1 1 1   11   13    8 o   18.170   0.1950   18.200   0.2780   18.130   0.2735 0.6812000E-01 0.3899000 
1 1 1   11   13    9 o   23.080   0.2059   23.180   0.2945   22.980   0.2878 0.1956000 0.4118000 
1 1 1   11   13   10 o   11.750   0.2021   11.830   0.2863   11.670   0.2854 0.1540000 0.4042000 
1 1 1   11   13   11 o   11.480   0.2093   11.340   0.2956   11.620   0.2963 -0.2782000 0.4186000 
1 1 1   11   13   12 o   14.380   0.1948   14.570   0.2796   14.190   0.2712 0.3738000 0.3895000 
1 1 1   11   13   13 o   8.2700   0.2373   8.4240   0.3408   8.1170   0.3302 0.3068000 0.4746000 
1 1 1   11   13   14 o   6.5690   0.2847   6.5390   0.4256   6.6000   0.3781 -0.6107000E-01 0.5693000 
1 1 1   11   13   15 o   12.450   0.1908   12.250   0.2633   12.650   0.2763 -0.3968000 0.3816000 
1 1 1   11   13   16 o   13.540   0.1905   13.800   0.2587   13.290   0.2796 0.5083000 0.3809000 
1 1 1   11   13   17 o   16.890   0.1852   16.800   0.2502   16.990   0.2732 -0.1949000 0.3705000 
1 1 1   11   13   18 o   5.7350   0.2887   5.7120   0.4147   5.7580   0.4017 -0.4581000E-01 0.5774000 
1 1 1   11   13   19 o   13.110   0.1855   13.130   0.2575   13.080   0.2671 0.5402000E-01 0.3710000 
1 1 1   11   13   20 o   3.9040   0.4090   4.2620   0.5446   3.5450   0.6102 0.7170000 0.8179000 
1 1 1   11   13   21 o   9.6510   0.2111   9.4030   0.2998   9.8990   0.2972 -0.4955000 0.4222000 
1 1 1   11   13   22 o   8.9910   0.2157   9.1560   0.3077   8.8260   0.3024 0.3296000 0.4314000 
1 1 1   11   13   23 o   9.8700   0.2140   9.7540   0.2993   9.9870   0.3061 -0.2328000 0.4281000 
1 1 1   11   13   24 o   18.150   0.2154   18.180   0.2524   18.120   0.3491 0.5760000E-01 0.4308000 
1 1 1   11   13   25 f   10.270   0.2345   10.020   0.3069   10.530   0.3546 -0.5118000 0.4690000 
1 1 1   11   13   26 o   14.020   0.2138   13.990   0.2668   14.050   0.3342 -0.6188000E-01 0.4276000 
1 1 1   11   13   27 o   6.0350   0.3368   5.8690   0.4441   6.2010   0.5064 -0.3322000 0.6736000 
1 1 1   11   13   28 o   15.660   0.2105   16.020   0.2552   15.290   0.3347 0.7310000 0.4209000 
1 1 1   11   13   29 o   15.850   0.2145   15.540   0.2661   16.160   0.3365 -0.6199000 0.4290000 
1 1 1   11   13   30 o   9.3510   0.2868   8.7830   0.4304   9.9180   0.3791 -1.136000 0.5735000 
1 1 1   11   13   31 o   13.080   0.2444   13.440   0.3547   12.720   0.3364 0.7183000 0.4888000 
1 1 1   11   13   32 o   12.720   0.2548   12.490   0.3694   12.960   0.3511 -0.4731000 0.5097000 
1 1 1   11   13   33 f   8.9430   0.2557   8.6930   0.3535   9.1920   0.3697 -0.4987000 0.5115000 
1 1 1   11   13   34 o   10.890   0.2555   10.630   0.3119   11.150   0.4048 -0.5211000 0.5110000 
1 1 1   11   13   35 o   19.510   0.3379   20.160   0.2681   18.860   0.6204 1.300000 0.6758000 
1 1 1   11   13   36 o   11.400   0.4264   11.190   0.3100   11.610   0.7944 -0.4281000 0.8527000 
1 1 1   11   13   37 o   5.2970   0.7351   4.1190   0.7255   6.4750   1.2790 -2.356000 1.470000 
1 1 1   11   13   38 o   1.8800   0.5657   1.8370   0.8029   1.9220   0.7972 -0.8461000E-01 1.131000 
1 1 1   11   13   39 o   9.1230   0.2595   9.0240   0.3678   9.2220   0.3661 -0.1976000 0.5189000 
1 1 1   11   13   40 o   8.7160   0.2782   8.6450   0.4033   8.7880   0.3834 -0.1432000 0.5564000 
1 1 1   11   13   41 o   12.090   0.2659   11.600   0.4149   12.580   0.3326 -0.9808000 0.5317000 
1 1 1   11   13   42 o   3.2060   0.6177   3.5070   0.8497   2.9060   0.8968 0.6012000 1.235000 
1 1 1   11   13   43 o   4.0500   0.8548   2.5540   0.9167   5.5470   1.4430 -2.993000 1.710000 
1 1 1   11   13   44 o   8.4480   0.6065   8.3120   0.4181   8.5850   1.1390 -0.2727000 1.213000 
1 1 1   11   13   45 o   7.3420   0.3708   7.7410   0.5554   6.9430   0.4913 0.7975000 0.7416000 
1 1 1   11   13   46 o   3.1330   0.6950   3.2420   1.0550   3.0230   0.9052 0.2186000 1.390000 
1 1 1   11   13   47 o   5.3360   0.4838   5.4960   0.7444   5.1770   0.6180 0.3196000 0.9675000 
1 1 1   11   13   48 o   6.0190   0.4335   6.6340   0.6530   5.4050   0.5704 1.229000 0.8670000 
1 1 1   11   13   49 o   7.1760   0.4169   6.4010   0.7356   7.9500   0.3923 -1.549000 0.8337000 
1 1 1   11   13   50 o   7.0640   0.3771   6.9790   0.6233   7.1490   0.4245 -0.1702000 0.7541000 
1 1 1   11   13   51 o   10.750   0.2855   10.910   0.4614   10.590   0.3363 0.3155000 0.5710000 
1 1 1   11   13   52 f   4.4050   0.6033   4.0190   1.0470   4.7910   0.6006 -0.7724000 1.207000 
1 1 1   11   13   53 o   19.290   0.2350   19.310   0.3703   19.260   0.2895 0.5167000E-01 0.4700000 
1 1 1   11   13   54 o   10.220   0.3100   9.4880   0.5271   10.950   0.3262 -1.465000 0.6199000 
1 1 1   11   13   55 o   6.2550   0.4450   6.3030   0.7464   6.2080   0.4846 0.9508000E-01 0.8900000 
1 1 1   11   13   56 o   7.9060   0.3815   8.3040   0.5856   7.5090   0.4893 0.7953000 0.7631000 
1 1 1   11   13   57 o   5.9550   0.4854   6.6490   0.7193   5.2610   0.6520 1.387000 0.9708000 
1 1 1   11   13   58 o   6.6430   0.4482   7.1820   0.6961   6.1030   0.5647 1.079000 0.8963000 
1 1 1   11   13   59 o   4.9870   0.5820  ?   ?    4.9870   0.5820      ?      ? 
1 1 1   11   13   60 o   4.4120   0.6453  ?   ?    4.4120   0.6453      ?      ? 
1 1 1   11   13   61 o   2.8260   0.7422   2.8350   1.2130   2.8170   0.8557 0.1787000E-01 1.484000 
1 1 1   11   13   62 o   7.0170   0.4821   7.5860   0.8524   6.4470   0.4505 1.139000 0.9642000 
1 1 1   11   13   63 o   3.7280   0.5417   4.5380   0.6024   2.9180   0.9005 1.619000 1.083000 
1 1 1   11   13   64 o   4.9010   0.5000   5.0850   0.5427   4.7160   0.8400 0.3687000 1.000000 
1 1 1   11   13   65 o   3.7380   0.6215   3.9890   0.6782   3.4870   1.0420 0.5015000 1.243000 
1 1 1   11   13   66 o   6.4250   0.3144   6.6270   0.4261   6.2220   0.4625 0.4051000 0.6289000 
1 1 1   11   13   67 o   4.9730   0.5209   5.6320   0.8248   4.3140   0.6365 1.319000 1.042000 
1 1 1   11   13   68 o   5.3230   0.5009   5.4500   0.8271   5.1970   0.5652 0.2531000 1.002000 
1 1 1   11   13   69 o   5.5580   0.5073   5.3970   0.8905   5.7180   0.4862 -0.3208000 1.015000 
1 1 1   11   13   70 o   4.3630   0.6176   3.5450   1.1000   5.1810   0.5617 -1.636000 1.235000 
1 1 1   11   13   71 o   5.5730   0.3586   5.6350   0.5025   5.5110   0.5118 0.1240000 0.7172000 
1 1 1   11   13   72 o   4.9390   0.3912   5.0310   0.5420   4.8470   0.5642 0.1848000 0.7824000 
1 1 1   11   13   73 o   2.8520   0.5220   3.7730   0.6626   1.9310   0.8067 1.842000 1.044000 
1 1 1   11   13   74 o   2.2070   0.5895   2.4710   0.8544   1.9430   0.8124 0.5282000 1.179000 
1 1 1   11   13   75 o   6.1610   0.3226   5.9520   0.4615   6.3710   0.4510 -0.4193000 0.6452000 
1 1 1   11   13   76 o   4.9460   0.4021   5.4120   0.5057   4.4790   0.6252 0.9331000 0.8041000 
1 1 1   11   13   77 o   3.1870   0.5514   3.6160   0.7295   2.7580   0.8271 0.8584000 1.103000 
1 1 1   11   13   78 o   2.3640   0.5838   1.9830   0.7939   2.7460   0.8562 -0.7624000 1.168000 
1 1 1   11   13   79 o   4.6260   0.3884   4.6320   0.5378   4.6200   0.5606 0.1262000E-01 0.7768000 
1 1 1   11   13   80 f   2.5960   0.5717   2.1360   0.7848   3.0560   0.8316 -0.9204000 1.143000 
1 1 1   11   13   81 o   1.8090   0.5420   1.5310   0.6950   2.0880   0.8320 -0.5572000 1.084000 
1 1 1   11   13   82 o   1.9270   0.5566   1.9120   0.7701   1.9420   0.8039 -0.3017000E-01 1.113000 
1 1 1   11   13   83 o   2.9260   0.5458   3.4350   0.6644   2.4170   0.8661 1.018000 1.092000 
1 1 1   11   13   84 o   2.0990   0.5675   1.7560   0.7412   2.4430   0.8596 -0.6868000 1.135000 
1 1 1   11   13   85 o   2.0770   0.5718   2.0240   0.7904   2.1300   0.8266 -0.1056000 1.144000 
1 1 1   11   13   86 o   8.9030   0.2908   9.0230   0.4128   8.7830   0.4097 0.2406000 0.5816000 
1 1 1   11   13   87 o   2.2900   0.5712   2.5510   0.8134   2.0280   0.8021 0.5236000 1.142000 
1 1 1   11   13   88 o   2.8950   0.5451   1.7400   0.7352   4.0500   0.8051 -2.310000 1.090000 
1 1 1   11   13   89 o   1.7710   0.5287   1.0500   0.5205   2.4920   0.9204 -1.441000 1.057000 
1 1 1   11   13   90 o   1.4160   0.4771   1.4160   0.6540   1.4160   0.6949 -0.9727000E-04 0.9542000 
1 1 1   11   13   91 o   2.5980   0.6049   2.3800   0.7841   2.8160   0.9212 -0.4352000 1.210000 
1 1 1   11   13   92 o   3.3350   0.5921   3.0970   0.7174   3.5740   0.9422 -0.4768000 1.184000 
1 1 1   11   13   93 o   2.2880   0.6138   2.1050   0.7703   2.4700   0.9559 -0.3651000 1.228000 
1 1 1   11   13   94 o   4.0700   0.6287   3.6970   0.6006   4.4430   1.1050 -0.7456000 1.257000 
1 1 1   11   13   95 o   1.8790   0.5433   2.0720   0.7584   1.6850   0.7783 0.3869000 1.087000 
1 1 1   11   13   96 o   2.7920   0.5979   2.8550   0.8097   2.7300   0.8800 0.1253000 1.196000 
1 1 1   11   13   97 o   3.7850   0.5895   3.9680   0.6943   3.6010   0.9528 0.3673000 1.179000 
1 1 1   11   15    0 o   2.7230   0.8925   2.7230   0.8925   2.7230   0.8925 0.000000 0.000000 
1 1 1   11   15    1 o   12.880   0.2276   12.710   0.3225   13.050   0.3211 -0.3410000 0.4551000 
1 1 1   11   15    2 o   8.1940   0.2927   7.8280   0.4256   8.5600   0.4021 -0.7328000 0.5855000 
1 1 1   11   15    3 o   29.290   0.2404   29.220   0.3385   29.360   0.3415 -0.1420000 0.4808000 
1 1 1   11   15    4 o   7.3420   0.3270   7.7560   0.4393   6.9280   0.4846 0.8280000 0.6541000 
1 1 1   11   15    5 o   13.720   0.2270   13.420   0.3247   14.010   0.3174 -0.5858000 0.4540000 
1 1 1   11   15    6 o   14.040   0.2270   13.980   0.3208   14.110   0.3213 -0.1262000 0.4541000 
1 1 1   11   15    7 o   19.300   0.2160   19.550   0.3090   19.050   0.3020 0.4987000 0.4320000 
1 1 1   11   15    8 o   6.6740   0.3405   6.5360   0.5019   6.8120   0.4602 -0.2766000 0.6809000 
1 1 1   11   15    9 o   18.390   0.2180   18.680   0.3118   18.100   0.3048 0.5731000 0.4360000 
1 1 1   11   15   10 o   5.2810   0.6248   4.3530   1.1620   6.2100   0.4606 -1.856000 1.250000 
1 1 1   11   15   11 o   11.100   0.3256   11.100   0.5641   11.110   0.3253 -0.9548000E-02 0.6512000 
1 1 1   11   15   12 o   6.3080   0.4778   6.4900   0.7996   6.1250   0.5233 0.3647000 0.9556000 
1 1 1   11   15   13 o   14.680   0.2560   14.750   0.4040   14.610   0.3145 0.1398000 0.5120000 
1 1 1   11   15   14 o   13.610   0.2590   13.540   0.4103   13.680   0.3161 -0.1382000 0.5180000 
1 1 1   11   15   15 o   7.7950   0.3002   7.3760   0.4381   8.2140   0.4104 -0.8377000 0.6003000 
1 1 1   11   15   16 o   11.570   0.2399   11.270   0.3423   11.870   0.3362 -0.6000000 0.4798000 
1 1 1   11   15   17 o   5.9780   0.3728   5.7950   0.5517   6.1620   0.5014 -0.3667000 0.7455000 
1 1 1   11   15   18 o   18.150   0.2087   18.170   0.2838   18.130   0.3062 0.4221000E-01 0.4174000 
1 1 1   11   15   19 o   16.550   0.2181   16.670   0.2982   16.430   0.3183 0.2426000 0.4362000 
1 1 1   11   15   20 o   2.7220   0.6707   2.7950   0.9116   2.6490   0.9840 0.1456000 1.341000 
1 1 1   11   15   21 o   6.7030   0.3879   6.6320   0.5122   6.7740   0.5827 -0.1419000 0.7758000 
1 1 1   11   15   22 o   8.3740   0.3405   8.3740   0.5050   8.3730   0.4568 0.5875000E-03 0.6809000 
1 1 1   11   15   23 o   11.330   0.3002   10.870   0.4492   11.790   0.3983 -0.9167000 0.6004000 
1 1 1   11   15   24 o   11.320   0.3016   11.270   0.4498   11.380   0.4018 -0.1079000 0.6032000 
1 1 1   11   15   25 o   10.160   0.2830   9.6470   0.3886   10.670   0.4115 -1.027000 0.5660000 
1 1 1   11   15   26 o   8.8610   0.3118   9.0850   0.3924   8.6360   0.4846 0.4487000 0.6235000 
1 1 1   11   15   27 o   9.4990   0.2920   10.340   0.3623   8.6560   0.4580 1.688000 0.5840000 
1 1 1   11   15   28 f   5.0400   0.6941   5.0400   0.6941  ?   ?       ?      ? 
1 1 1   11   15   29 o   11.480   0.3526   11.480   0.3526  ?   ?       ?      ? 
1 1 1   11   15   30 o   3.5910   0.8750   3.5910   0.8750  ?   ?       ?      ? 
1 1 1   11   15   31 o   2.8830   0.6837   2.7710   0.9721   2.9960   0.9616 -0.2251000 1.367000 
1 1 1   11   15   32 f   9.5480   0.3091   9.5500   0.3980   9.5450   0.4731 0.5315000E-02 0.6182000 
1 1 1   11   15   33 o   14.540   0.2531   14.790   0.3251   14.300   0.3881 0.4833000 0.5062000 
1 1 1   11   15   34 o   13.300   0.2629   13.110   0.3493   13.490   0.3930 -0.3753000 0.5258000 
1 1 1   11   15   35 o   3.4020   0.7054   3.4550   1.0310   3.3490   0.9628 0.1055000 1.411000 
1 1 1   11   15   36 o   15.220   0.2519   15.140   0.3678   15.300   0.3442 -0.1554000 0.5038000 
1 1 1   11   15   37 f   11.900   0.2782   12.210   0.4039   11.590   0.3826 0.6198000 0.5563000 
1 1 1   11   15   38 o   8.5720   0.3393   8.5280   0.5157   8.6160   0.4412 -0.8885000E-01 0.6787000 
1 1 1   11   15   39 o   15.470   0.2534   15.520   0.3703   15.420   0.3459 0.1066000 0.5067000 
1 1 1   11   15   40 o   8.1240   0.3739   8.1740   0.5605   8.0730   0.4951 0.1003000 0.7479000 
1 1 1   11   15   41 o   2.3300   0.6814   2.6220   1.0420   2.0370   0.8784 0.5848000 1.363000 
1 1 1   11   15   42 o   6.1720   0.4840   6.2670   0.7148   6.0780   0.6527 0.1892000 0.9680000 
1 1 1   11   15   43 o   12.180   0.2934   12.040   0.4406   12.320   0.3876 -0.2737000 0.5868000 
1 1 1   11   15   44 o   6.6740   0.5667   5.6500   1.0070   7.6980   0.5196 -2.047000 1.133000 
1 1 1   11   15   45 o   16.170   0.2879   16.890   0.4353   15.450   0.3768 1.438000 0.5757000 
1 1 1   11   15   46 o   5.0260   0.5683   4.5080   0.8875   5.5450   0.7101 -1.037000 1.137000 
1 1 1   11   15   47 o   9.3920   0.7253   10.710   0.4024   8.0770   1.3940 2.631000 1.451000 
1 1 1   11   15   48 o   5.1420   0.9959   4.5950   1.0780   5.6890   1.6750 -1.094000 1.992000 
1 1 1   11   15   49 o   10.870   0.3448   10.650   0.5438   11.090   0.4240 -0.4452000 0.6895000 
1 1 1   11   15   50 o   12.030   0.3206   12.050   0.5018   12.010   0.3991 0.3955000E-01 0.6412000 
1 1 1   11   15   51 o   10.380   0.3480   9.9700   0.5527   10.790   0.4231 -0.8165000 0.6961000 
1 1 1   11   15   52 o   11.380   0.3294   11.460   0.5109   11.290   0.4158 0.1745000 0.6588000 
1 1 1   11   15   53 o   5.4060   0.7988   6.9760   1.2840   3.8350   0.9509 3.140000 1.598000 
1 1 1   11   15   54 o   12.060   0.4500   11.910   0.8067   12.210   0.3991 -0.2931000 0.9001000 
1 1 1   11   15   55 o   8.2920   0.6154   7.3140   1.1440   9.2690   0.4554 -1.955000 1.231000 
1 1 1   11   15   56 o   2.2610   0.6990   2.3550   1.0490   2.1670   0.9245 0.1882000 1.398000 
1 1 1   11   15   57 o   9.7260   0.3521   9.5150   0.6096   9.9380   0.3526 -0.4229000 0.7042000 
1 1 1   11   15   58 o   4.7350   0.7175   4.4000   1.1220   5.0700   0.8949 -0.6698000 1.435000 
1 1 1   11   15   59 o   6.5310   0.5422   7.7990   0.6831   5.2640   0.8421 2.534000 1.084000 
1 1 1   11   15   60 o   6.8110   0.5170   8.1300   0.6590   5.4930   0.7968 2.636000 1.034000 
1 1 1   11   15   61 o   4.2410   0.6774   4.3150   1.1190   4.1660   0.7639 0.1493000 1.355000 
1 1 1   11   15   62 o   3.7200   0.6907   3.7530   1.1410   3.6880   0.7795 0.6480000E-01 1.381000 
1 1 1   11   15   63 o   5.1550   0.5248   5.2560   0.8801   5.0550   0.5718 0.2008000 1.050000 
1 1 1   11   15   64 o   5.8820   0.4740   6.1360   0.7860   5.6280   0.5299 0.5087000 0.9479000 
1 1 1   11   15   65 o   3.2890   0.6994   3.5340   1.0940   3.0440   0.8719 0.4904000 1.399000 
1 1 1   11   15   66 o   7.7590   0.3779   7.2220   0.6533   8.2950   0.3801 -1.073000 0.7558000 
1 1 1   11   15   67 o   6.2120   0.4269   5.7990   0.7304   6.6260   0.4422 -0.8266000 0.8538000 
1 1 1   11   15   68 o   5.6720   0.4640   5.6620   0.7823   5.6820   0.4993 -0.1994000E-01 0.9280000 
1 1 1   11   15   69 o   4.1460   0.6170   3.8640   1.0430   4.4290   0.6596 -0.5653000 1.234000 
1 1 1   11   15   70 f   2.5680   0.5943   2.9840   0.8470   2.1520   0.8340 0.8322000 1.189000 
1 1 1   11   15   71 o   3.2740   0.5326   2.3700   0.8436   4.1770   0.6503 -1.806000 1.065000 
1 1 1   11   15   72 o   1.9360   0.5716   1.8140   0.7867   2.0580   0.8296 -0.2436000 1.143000 
1 1 1   11   15   73 o   3.1040   0.5806   3.4170   0.7723   2.7900   0.8672 0.6272000 1.161000 
1 1 1   11   15   74 o   2.4330   0.6093   2.3050   0.8547   2.5610   0.8687 -0.2560000 1.219000 
1 1 1   11   15   75 o   1.9550   0.5633   1.6370   0.7411   2.2720   0.8486 -0.6356000 1.127000 
1 1 1   11   15   76 o   4.5920   0.4260   4.7780   0.5581   4.4060   0.6438 0.3720000 0.8521000 
1 1 1   11   15   77 o   2.7540   0.5852   2.7900   0.7818   2.7180   0.8709 0.7185000E-01 1.170000 
1 1 1   11   15   78 o   2.3880   0.5903   2.4030   0.7986   2.3740   0.8696 0.2935000E-01 1.181000 
1 1 1   11   15   79 o   4.9910   0.3769   4.4850   0.5412   5.4970   0.5247 -1.013000 0.7538000 
1 1 1   11   15   80 o   1.6390   0.5129   1.6560   0.7181   1.6220   0.7326 0.3356000E-01 1.026000 
1 1 1   11   15   81 o   2.2930   0.5386   1.5090   0.6845   3.0780   0.8316 -1.569000 1.077000 
1 1 1   11   15   82 o   2.2420   0.5660   2.7300   0.7991   1.7540   0.8018 0.9760000 1.132000 
1 1 1   11   15   83 o   4.8120   0.5349   3.5470   0.7036   6.0760   0.8059 -2.529000 1.070000 
1 1 1   11   15   84 o   4.2790   0.5843   2.9440   0.7835   5.6140   0.8671 -2.670000 1.169000 
1 1 1   11   15   85 o   3.6200   0.5742   3.4690   0.6627   3.7710   0.9379 -0.3023000 1.148000 
1 1 1   11   15   86 o   2.7500   0.5712   3.2990   0.7086   2.2020   0.8961 1.097000 1.142000 
1 1 1   11   15   87 o   2.0510   0.5345   2.5350   0.7653   1.5660   0.7465 0.9691000 1.069000 
1 1 1   11   15   88 o   2.6990   0.5879   2.0530   0.8410   3.3450   0.8217 -1.292000 1.176000 
1 1 1   11   15   89 o   2.2290   0.6014   2.4070   0.8720   2.0510   0.8285 0.3563000 1.203000 
1 1 1   11   15   90 o   2.0250   0.5971   2.1270   0.8456   1.9230   0.8433 0.2043000 1.194000 
1 1 1   11   15   91 o   2.0350   0.5936   1.8850   0.7611   2.1850   0.9111 -0.2996000 1.187000 
1 1 1   11   15   92 o   2.2330   0.5555   2.6320   0.7780   1.8330   0.7931 0.7992000 1.111000 
1 1 1   11   17    0 o   2.3190   0.9393   2.3190   0.9393   2.3190   0.9393 0.000000 0.000000 
1 1 1   11   17    1 o   4.5920   0.6137   4.7610   0.8405   4.4240   0.8945 0.3372000 1.227000 
1 1 1   11   17    2 o   4.1030   0.6630   3.8270   0.9327   4.3780   0.9426 -0.5505000 1.326000 
1 1 1   11   17    3 o   2.7610   0.6873   3.3500   1.0070   2.1720   0.9361 1.177000 1.375000 
1 1 1   11   17    4 o   10.790   0.2974   11.040   0.4126   10.530   0.4284 0.5158000 0.5948000 
1 1 1   11   17    5 o   9.8250   0.3277   10.430   0.4509   9.2180   0.4757 1.214000 0.6554000 
1 1 1   11   17    6 o   6.4470   0.4476   6.7590   0.6361   6.1350   0.6299 0.6237000 0.8952000 
1 1 1   11   17    7 o   17.480   0.2525   17.650   0.3573   17.310   0.3567 0.3472000 0.5049000 
1 1 1   11   17    8 o   11.760   0.2975   11.890   0.4245   11.630   0.4171 0.2605000 0.5951000 
1 1 1   11   17    9 o   10.640   0.3031   10.890   0.4407   10.390   0.4163 0.4968000 0.6063000 
1 1 1   11   17   10 o   9.1140   0.3284   9.3300   0.4702   8.8970   0.4587 0.4330000 0.6569000 
1 1 1   11   17   11 o   2.4840   0.7044   2.4050   0.9758   2.5620   1.0160 -0.1572000 1.409000 
1 1 1   11   17   12 o   6.5290   0.4589   6.4720   0.7107   6.5860   0.5806 -0.1140000 0.9177000 
1 1 1   11   17   13 o   6.0760   0.5133   5.4040   0.8357   6.7480   0.5962 -1.344000 1.027000 
1 1 1   11   17   14 o   7.8220   0.4057   7.8730   0.6214   7.7700   0.5216 0.1024000 0.8113000 
1 1 1   11   17   15 o   6.8160   0.4165   6.7630   0.5766   6.8700   0.6012 -0.1062000 0.8330000 
1 1 1   11   17   16 o   5.1930   0.5545   5.8820   0.6652   4.5040   0.8875 1.378000 1.109000 
1 1 1   11   17   17 o   2.1490   0.6525   2.5030   1.0120   1.7950   0.8236 0.7079000 1.305000 
1 1 1   11   17   18 o   9.0410   0.4984   7.9970   0.5470   10.080   0.8334 -2.088000 0.9969000 
1 1 1   11   17   19 o   3.2250   0.8830   2.6300   1.0250   3.8190   1.4380 -1.189000 1.766000 
1 1 1   11   17   20 o   4.6480   0.8389   3.2540   1.0600   6.0420   1.3010 -2.789000 1.678000 
1 1 1   11   17   21 o   4.9980   0.8352   4.1080   0.9586   5.8870   1.3680 -1.779000 1.670000 
1 1 1   11   17   22 o   3.5850   0.6910   4.3880   0.9156   2.7820   1.0350 1.606000 1.382000 
1 1 1   11   17   23 o   9.0110   0.3859   8.5460   0.5269   9.4770   0.5639 -0.9309000 0.7718000 
1 1 1   11   17   24 o   6.5810   0.4807   6.6190   0.6156   6.5430   0.7384 0.7585000E-01 0.9614000 
1 1 1   11   17   25 o   6.9100   0.4428   7.5690   0.5607   6.2510   0.6856 1.317000 0.8857000 
1 1 1   11   17   26 o   5.4450   0.5748   6.5320   0.6323   4.3590   0.9600 2.172000 1.150000 
1 1 1   11   17   27 o   11.020   0.3200   11.190   0.4213   10.850   0.4818 0.3350000 0.6400000 
1 1 1   11   17   28 f   5.0120   0.6526   6.1020   0.6716   3.9230   1.1190 2.179000 1.305000 
1 1 1   11   17   29 o   5.3840   0.5857   6.0320   0.7136   4.7370   0.9291 1.295000 1.171000 
1 1 1   11   17   30 o   2.8460   0.7498   2.6880   1.0310   3.0030   1.0890 -0.3151000 1.500000 
1 1 1   11   17   31 o   5.4040   0.6398   6.4000   0.6539   4.4070   1.1000 1.993000 1.280000 
1 1 1   11   17   32 o   12.270   0.3089   12.570   0.3993   11.970   0.4715 0.5931000 0.6178000 
1 1 1   11   17   33 o   7.5460   0.4296   6.7580   0.6364   8.3340   0.5774 -1.576000 0.8593000 
1 1 1   11   17   34 o   10.320   0.3391   10.240   0.4694   10.400   0.4894 -0.1557000 0.6781000 
1 1 1   11   17   35 o   12.430   0.3067   11.570   0.4263   13.290   0.4412 -1.718000 0.6135000 
1 1 1   11   17   36 o   7.2040   0.4705   7.3820   0.6090   7.0250   0.7173 0.3569000 0.9409000 
1 1 1   11   17   37 f   4.5890   0.6596   3.8480   1.0680   5.3290   0.7746 -1.480000 1.319000 
1 1 1   11   17   38 o   3.5190   0.7736   3.4200   1.1070   3.6170   1.0810 -0.1972000 1.547000 
1 1 1   11   17   39 o   8.5370   0.3790   8.4930   0.5323   8.5820   0.5397 -0.8908000E-01 0.7580000 
1 1 1   11   17   40 o   3.8970   0.7471   3.4720   1.0980   4.3230   1.0140 -0.8515000 1.494000 
1 1 1   11   17   41 o   5.8390   0.5512   5.8120   0.8131   5.8670   0.7444 -0.5499000E-01 1.102000 
1 1 1   11   17   42 o   4.7680   0.6437   5.5700   0.8024   3.9660   1.0070 1.603000 1.287000 
1 1 1   11   17   43 o   5.1810   0.6037   5.2130   0.8689   5.1480   0.8382 0.6513000E-01 1.207000 
1 1 1   11   17   44 o   11.730   0.3062   11.480   0.4322   11.970   0.4340 -0.4875000 0.6125000 
1 1 1   11   17   45 o   8.9010   0.3620   8.1290   0.5344   9.6720   0.4885 -1.544000 0.7240000 
1 1 1   11   17   46 o   4.2300   0.7317   3.5830   1.1920   4.8760   0.8489 -1.293000 1.463000 
1 1 1   11   17   47 o   4.5330   0.8418   3.9900   1.4490   5.0770   0.8573 -1.087000 1.684000 
1 1 1   11   17   48 o   4.0110   0.8193   3.6610   1.3520   4.3610   0.9255 -0.6996000 1.639000 
1 1 1   11   17   49 o   9.0100   0.3907   8.0650   0.5682   9.9560   0.5364 -1.890000 0.7814000 
1 1 1   11   17   50 o   4.1250   0.8541   3.7000   0.8877   4.5500   1.4590 -0.8503000 1.708000 
1 1 1   11   17   51 o   8.2870   0.6109   9.2790   0.5812   7.2940   1.0750 1.985000 1.222000 
1 1 1   11   17   52 o   7.3850   0.6470   8.3480   0.6059   6.4230   1.1430 1.925000 1.294000 
1 1 1   11   17   53 o   2.9600   0.8451   2.9940   1.1570   2.9250   1.2330 0.6941000E-01 1.690000 
1 1 1   11   17   54 o   9.1310   0.4120   8.4820   0.5894   9.7790   0.5757 -1.297000 0.8239000 
1 1 1   11   17   55 o   8.2910   0.3938   8.2310   0.6322   8.3510   0.4698 -0.1197000 0.7876000 
1 1 1   11   17   56 o   3.6990   0.7079   3.1690   1.1030   4.2280   0.8881 -1.059000 1.416000 
1 1 1   11   17   57 o   6.5660   0.7334   5.4290   1.3720   7.7030   0.5188 -2.274000 1.467000 
1 1 1   11   17   58 o   3.1750   0.7161   3.9030   1.0550   2.4460   0.9683 1.456000 1.432000 
1 1 1   11   17   59 o   4.4130   0.6517   4.0490   1.0350   4.7780   0.7928 -0.7293000 1.303000 
1 1 1   11   17   60 o   2.5600   0.6935   2.7200   1.0190   2.4010   0.9406 0.3186000 1.387000 
1 1 1   11   17   61 o   2.0550   0.6183   2.6230   1.0030   1.4880   0.7231 1.136000 1.237000 
1 1 1   11   17   62 o   5.1000   0.5276   5.0520   0.7888   5.1490   0.7010 -0.9674000E-01 1.055000 
1 1 1   11   17   63 o   5.6790   0.4858   5.3070   0.7518   6.0520   0.6155 -0.7447000 0.9716000 
1 1 1   11   17   64 o   2.4410   0.6403   2.0370   0.9055   2.8450   0.9055 -0.8082000 1.281000 
1 1 1   11   17   65 o   2.9910   0.6691   3.5350   1.0030   2.4470   0.8863 1.088000 1.338000 
1 1 1   11   17   66 o   3.8090   0.5984   3.2410   1.0060   4.3770   0.6476 -1.136000 1.197000 
1 1 1   11   17   67 o   2.3360   0.6210   1.8640   0.8568   2.8080   0.8993 -0.9447000 1.242000 
1 1 1   11   17   68 o   2.9410   0.7014   2.9600   1.0100   2.9220   0.9736 0.3758000E-01 1.403000 
1 1 1   11   17   69 o   2.0460   0.5983   2.6800   0.9790   1.4110   0.6879 1.269000 1.197000 
1 1 1   11   17   70 o   5.3020   0.5186   4.1010   0.8594   6.5020   0.5807 -2.401000 1.037000 
1 1 1   11   17   71 o   2.6170   0.6797   2.3410   0.9382   2.8930   0.9838 -0.5522000 1.359000 
1 1 1   11   17   72 o   2.0720   0.6193   2.2100   0.9177   1.9340   0.8318 0.2760000 1.239000 
1 1 1   11   17   73 o   1.6980   0.5486   1.9660   0.8616   1.4310   0.6794 0.5343000 1.097000 
1 1 1   11   17   74 o   2.7230   0.6464   2.8370   0.9553   2.6090   0.8711 0.2278000 1.293000 
1 1 1   11   17   75 f   3.3380   0.6669   2.9340   1.0970   3.7430   0.7595 -0.8091000 1.334000 
1 1 1   11   17   76 o   4.1330   0.6006   4.5890   0.7375   3.6770   0.9481 0.9120000 1.201000 
1 1 1   11   17   77 o   3.4350   0.6705   3.3680   0.9269   3.5030   0.9689 -0.1350000 1.341000 
1 1 1   11   17   78 o   2.3690   0.6354   2.5430   0.8776   2.1940   0.9192 0.3485000 1.271000 
1 1 1   11   17   79 o   2.3890   0.5821   2.9640   0.8501   1.8150   0.7953 1.149000 1.164000 
1 1 1   11   17   80 o   1.7980   0.5557   1.5620   0.6906   2.0330   0.8706 -0.4711000 1.111000 
1 1 1   11   17   81 o   3.7530   0.5514   4.2590   0.5417   3.2470   0.9606 1.013000 1.103000 
1 1 1   11   17   82 o   2.2440   0.5830   2.1640   0.7861   2.3230   0.8612 -0.1590000 1.166000 
1 1 1   11   17   83 o   2.2110   0.5767   2.3910   0.8002   2.0300   0.8306 0.3612000 1.153000 
1 1 1   11   17   84 o   3.3930   0.5262   2.7350   0.7894   4.0500   0.6961 -1.315000 1.052000 
1 1 1   11   17   85 o   3.4710   0.5240   3.3620   0.6836   3.5800   0.7943 -0.2176000 1.048000 
1 1 1   11   17   86 o   2.4590   0.5323   3.1110   0.7109   1.8080   0.7924 1.303000 1.065000 
1 1 1   11   17   87 o   2.8560   0.5942   3.1840   0.6871   2.5270   0.9697 0.6575000 1.188000 
1 1 1   11   19    0 o   11.930   0.6167   11.930   0.6167   11.930   0.6167 0.000000 0.000000 
1 1 1   11   19    1 o   11.540   0.4341   11.870   0.5825   11.220   0.6438 0.6573000 0.8682000 
1 1 1   11   19    2 o   5.0000   0.7883   5.8510   0.8952   4.1480   1.2980 1.703000 1.577000 
1 1 1   11   19    3 o   3.4880   0.8230   3.4730   1.1810   3.5040   1.1460 -0.3048000E-01 1.646000 
1 1 1   11   19    4 o   11.510   0.3395   11.830   0.4692   11.190   0.4908 0.6444000 0.6789000 
1 1 1   11   19    5 o   4.7890   0.7541   4.1700   1.1480   5.4080   0.9777 -1.238000 1.508000 
1 1 1   11   19    6 o   8.6710   0.6296   8.5340   0.6329   8.8080   1.0890 -0.2733000 1.259000 
1 1 1   11   19    7 o   3.2930   0.9001   3.5320   1.1830   3.0550   1.3570 0.4774000 1.800000 
1 1 1   11   19    8 o   12.720   0.4580   12.350   0.4291   13.090   0.8094 -0.7347000 0.9161000 
1 1 1   11   19    9 o   2.9560   0.8862   2.8580   1.1070   3.0530   1.3840 -0.1941000 1.772000 
1 1 1   11   19   10 o   2.9880   0.6901   4.1460   1.0690   1.8290   0.8733 2.317000 1.380000 
1 1 1   11   19   11 o   13.390   0.3012   13.350   0.4206   13.430   0.4312 -0.8861000E-01 0.6024000 
1 1 1   11   19   12 o   6.1800   0.5521   5.8240   0.8475   6.5350   0.7077 -0.7107000 1.104000 
1 1 1   11   19   13 o   7.0080   0.5237   6.6840   0.8195   7.3320   0.6522 -0.6481000 1.047000 
1 1 1   11   19   14 o   2.3850   0.7246   2.3620   1.0260   2.4090   1.0240 -0.4621000E-01 1.449000 
1 1 1   11   19   15 o   6.9120   0.4834   6.4600   0.7263   7.3650   0.6380 -0.9055000 0.9667000 
1 1 1   11   19   16 o   10.380   0.3716   10.670   0.4905   10.080   0.5584 0.5932000 0.7432000 
1 1 1   11   19   17 o   6.7700   0.5084   6.6070   0.7056   6.9330   0.7321 -0.3260000 1.017000 
1 1 1   11   19   18 o   10.610   0.3569   10.350   0.4867   10.870   0.5222 -0.5151000 0.7138000 
1 1 1   11   19   19 o   11.380   0.3415   11.270   0.4706   11.480   0.4950 -0.2169000 0.6830000 
1 1 1   11   19   20 f   4.6050   0.7001   5.0030   0.9352   4.2060   1.0420 0.7968000 1.400000 
1 1 1   11   19   21 o   3.4570   0.7970   2.5640   1.0630   4.3500   1.1880 -1.786000 1.594000 
1 1 1   11   19   22 o   9.5210   0.4090   9.6390   0.5071   9.4040   0.6419 0.2352000 0.8180000 
1 1 1   11   19   23 o   6.2910   0.6394   6.7650   0.6668   5.8170   1.0910 0.9471000 1.279000 
1 1 1   11   19   24 o   8.7680   0.4224   8.1750   0.5551   9.3610   0.6367 -1.186000 0.8447000 
1 1 1   11   19   25 o   6.1860   0.5679   5.8070   0.7596   6.5650   0.8444 -0.7576000 1.136000 
1 1 1   11   19   26 o   3.2230   0.7814   2.4100   1.0320   4.0360   1.1740 -1.626000 1.563000 
1 1 1   11   19   27 o   6.2420   0.6263   6.3880   0.7496   6.0960   1.0040 0.2924000 1.253000 
1 1 1   11   19   28 o   4.7150   0.7108   5.2570   0.8298   4.1740   1.1540 1.083000 1.422000 
1 1 1   11   19   29 o   3.0730   0.7726   2.3510   1.0010   3.7940   1.1770 -1.443000 1.545000 
1 1 1   11   19   30 o   6.2930   0.6077   5.1660   0.8982   7.4210   0.8188 -2.255000 1.215000 
1 1 1   11   19   31 o   4.6560   0.7186   5.1110   0.8748   4.2020   1.1400 0.9094000 1.437000 
1 1 1   11   19   32 o   8.9070   0.4059   8.3010   0.5228   9.5130   0.6210 -1.212000 0.8117000 
1 1 1   11   19   33 o   6.7760   0.5128   6.1190   0.6808   7.4320   0.7672 -1.314000 1.026000 
1 1 1   11   19   34 o   2.2390   0.6987   1.6260   0.7798   2.8520   1.1600 -1.226000 1.397000 
1 1 1   11   19   35 o   6.8390   0.5550   6.8430   0.5723   6.8350   0.9511 0.8190000E-02 1.110000 
1 1 1   11   19   36 o   5.2110   0.6397   3.9240   0.9329   6.4990   0.8755 -2.575000 1.279000 
1 1 1   11   19   37 o   7.6900   0.4654   7.6780   0.5253   7.7020   0.7685 -0.2367000E-01 0.9309000 
1 1 1   11   19   38 o   4.3330   0.6939   3.5560   1.0640   5.1100   0.8907 -1.554000 1.388000 
1 1 1   11   19   39 o   3.3110   0.7672   2.8960   1.0660   3.7270   1.1040 -0.8310000 1.534000 
1 1 1   11   19   40 o   2.0460   0.6460   2.2730   0.9615   1.8180   0.8629 0.4542000 1.292000 
1 1 1   11   19   41 o   4.8450   0.6011   3.8830   0.8994   5.8070   0.7976 -1.924000 1.202000 
1 1 1   11   19   42 o   2.3800   0.6814   2.0970   0.8760   2.6620   1.0440 -0.5657000 1.363000 
1 1 1   11   19   43 o   2.6080   0.7389   2.9150   1.1150   2.3010   0.9700 0.6139000 1.478000 
1 1 1   11   19   44 o   2.5580   0.7522   2.8820   1.1050   2.2350   1.0220 0.6464000 1.504000 
1 1 1   11   19   45 o   4.7960   0.6457   5.1380   0.5683   4.4540   1.1600 0.6840000 1.291000 
1 1 1   11   19   46 o   3.8430   0.7373   3.3110   0.8301   4.3750   1.2190 -1.065000 1.475000 
1 1 1   11   19   47 o   2.3980   0.6062   2.9700   0.8675   1.8260   0.8468 1.144000 1.212000 
1 1 1   11   19   48 o   3.5240   0.6291   2.6710   0.8644   4.3780   0.9143 -1.707000 1.258000 
1 1 1   11   19   49 o   4.7600   0.6225   4.7600   0.6225  ?   ?       ?      ? 
1 1 1   11   19   50 o   4.3700   0.6219   4.3700   0.6219  ?   ?       ?      ? 
1 1 1   11   19   51 o   3.1970   0.7470   2.1930   0.8381   4.2010   1.2370 -2.008000 1.494000 
1 1 1   11   19   52 f   1.9740   0.6337   1.9260   0.8204   2.0230   0.9660 -0.9708000E-01 1.267000 
1 1 1   11   19   53 o   2.3320   0.6914   2.0430   0.7982   2.6210   1.1290 -0.5780000 1.383000 
1 1 1   11   19   54 f   2.2200   0.9476   2.2200   0.9476  ?   ?       ?      ? 
1 1 1   11   19   55 o   2.0560   0.6594   2.1450   0.9340   1.9660   0.9311 0.1786000 1.319000 
1 1 1   11   19   56 o   2.3480   0.6395   3.0210   1.0030   1.6750   0.7943 1.346000 1.279000 
1 1 1   11   19   57 o   3.4980   0.7088   3.4080   0.9849   3.5870   1.0200 -0.1788000 1.418000 
1 1 1   11   19   58 o   3.0040   0.6892   2.4520   0.9920   3.5570   0.9571 -1.106000 1.378000 
1 1 1   11   19   59 o   2.6950   0.6291   1.7380   0.8109   3.6530   0.9619 -1.914000 1.258000 
1 1 1   11   19   60 o   2.5770   0.7697   2.7410   1.2070   2.4130   0.9559 0.3276000 1.539000 
1 1 1   11   19   61 o   3.2480   0.7921   4.5440   1.3240   1.9510   0.8693 2.593000 1.584000 
1 1 1   11   19   62 o   2.3480   0.7344   2.7820   1.1920   1.9140   0.8579 0.8680000 1.469000 
1 1 1   11   19   63 o   3.7400   0.6858   2.5480   1.1230   4.9310   0.7880 -2.383000 1.372000 
1 1 1   11   19   64 o   2.4610   0.7476   2.7220   1.1620   2.2010   0.9412 0.5206000 1.495000 
1 1 1   11   19   65 o   3.2050   0.7362   2.8170   1.0760   3.5920   1.0050 -0.7756000 1.472000 
1 1 1   11   19   66 o   2.0210   0.6235   1.7690   0.8078   2.2730   0.9499 -0.5040000 1.247000 
1 1 1   11   19   67 o   2.2340   0.6563   1.9870   0.8746   2.4810   0.9789 -0.4936000 1.313000 
1 1 1   11   19   68 o   2.1930   0.6515   2.3110   0.9347   2.0750   0.9079 0.2360000 1.303000 
1 1 1   11   19   69 o   2.4010   0.6854   2.8450   1.0520   1.9570   0.8793 0.8879000 1.371000 
1 1 1   11   19   70 o   2.0800   0.6445   2.4700   1.0130   1.6890   0.7974 0.7806000 1.289000 
1 1 1   11   19   71 o   1.8360   0.5793   1.8000   0.8147   1.8720   0.8237 -0.7233000E-01 1.159000 
1 1 1   11   19   72 o   2.4350   0.6349   2.7400   0.9384   2.1300   0.8554 0.6096000 1.270000 
1 1 1   11   19   73 o   2.6440   0.5701   1.8040   0.8088   3.4840   0.8037 -1.679000 1.140000 
1 1 1   11   19   74 o   2.4700   0.6429   1.9290   0.8355   3.0110   0.9773 -1.082000 1.286000 
1 1 1   11   19   75 o   2.5440   0.6654   2.6610   0.9515   2.4280   0.9304 0.2326000 1.331000 
1 1 1   11   19   76 o   2.1970   0.6217   2.0520   0.8783   2.3420   0.8802 -0.2903000 1.243000 
1 1 1   11   19   77 o   3.4970   0.5554   2.3420   0.9275   4.6520   0.6111 -2.311000 1.111000 
1 1 1   11   19   78 o   2.1150   0.6092   2.4600   0.9427   1.7700   0.7717 0.6900000 1.218000 
1 1 1   11   19   79 o   1.7790   0.5620   1.9610   0.8584   1.5970   0.7258 0.3638000 1.124000 
1 1 1   11   19   80 o   3.0450   0.6202   3.8440   0.8890   2.2450   0.8649 1.598000 1.240000 
1 1 1   11   19   81 o   2.3030   0.6521   2.2460   0.9169   2.3600   0.9277 -0.1138000 1.304000 
1 1 1   11   21    0 o   3.4180   1.1850   3.4180   1.1850   3.4180   1.1850 0.000000 0.000000 
1 1 1   11   21    1 o   3.2390   0.8252   2.9620   1.1480   3.5160   1.1860 -0.5537000 1.650000 
1 1 1   11   21    2 o   4.6390   0.7332   5.1070   0.9720   4.1710   1.0980 0.9360000 1.466000 
1 1 1   11   21    3 o   6.3410   0.5701   5.6160   0.8904   7.0650   0.7123 -1.449000 1.140000 
1 1 1   11   21    4 o   4.2570   0.7560   4.2240   1.0480   4.2900   1.0900 -0.6627000E-01 1.512000 
1 1 1   11   21    5 o   8.5680   0.4228   7.8340   0.6086   9.3010   0.5872 -1.467000 0.8456000 
1 1 1   11   21    6 o   4.3650   0.6986   3.9590   0.9656   4.7720   1.0100 -0.8129000 1.397000 
1 1 1   11   21    7 o   3.4640   0.7502   2.7470   1.0360   4.1820   1.0850 -1.435000 1.500000 
1 1 1   11   21    8 o   2.5450   0.7397   2.1320   0.9833   2.9570   1.1050 -0.8246000 1.479000 
1 1 1   11   21    9 o   3.3000   0.7923   3.6670   1.1410   2.9340   1.1000 0.7329000 1.585000 
1 1 1   11   21   10 o   3.4980   0.6719   2.0480   0.9535   4.9480   0.9470 -2.900000 1.344000 
1 1 1   11   21   11 o   5.8700   0.6248   5.0700   1.0280   6.6700   0.7104 -1.600000 1.250000 
1 1 1   11   21   12 o   2.9480   0.8135   3.2100   1.2120   2.6870   1.0860 0.5230000 1.627000 
1 1 1   11   21   13 o   7.7030   0.4345   7.9400   0.5712   7.4650   0.6548 0.4742000 0.8689000 
1 1 1   11   21   14 o   5.0030   0.8037   4.9750   0.8163   5.0310   1.3850 -0.5522000E-01 1.607000 
1 1 1   11   21   15 o   9.0560   0.3662   8.7290   0.4890   9.3840   0.5453 -0.6554000 0.7325000 
1 1 1   11   21   16 o   3.9200   0.7217   3.1080   1.1110   4.7330   0.9219 -1.625000 1.443000 
1 1 1   11   21   17 o   7.9880   0.3876   7.6140   0.5485   8.3620   0.5478 -0.7482000 0.7752000 
1 1 1   11   21   18 o   3.8980   0.6445   5.0900   0.7640   2.7070   1.0380 2.383000 1.289000 
1 1 1   11   21   19 o   5.0630   0.6912   3.9200   0.9741   6.2050   0.9810 -2.285000 1.382000 
1 1 1   11   21   20 o   2.7810   0.7576   1.7690   0.8287   3.7930   1.2680 -2.024000 1.515000 
1 1 1   11   21   21 o   2.6390   0.7496   2.2580   0.9436   3.0210   1.1650 -0.7633000 1.499000 
1 1 1   11   21   22 o   7.4080   0.4649   6.4100   0.6056   8.4060   0.7054 -1.996000 0.9297000 
1 1 1   11   21   23 o   2.2660   0.7246   1.8400   0.8552   2.6920   1.1700 -0.8520000 1.449000 
1 1 1   11   21   24 o   2.1240   0.6741   1.9900   0.8702   2.2580   1.0300 -0.2682000 1.348000 
1 1 1   11   21   25 o   5.3120   0.6315   4.1460   0.8595   6.4780   0.9254 -2.332000 1.263000 
1 1 1   11   21   26 o   2.6430   0.7287   2.7850   0.9501   2.5020   1.1050 0.2830000 1.457000 
1 1 1   11   21   27 o   5.7000   0.6421   5.5440   0.7541   5.8570   1.0400 -0.3124000 1.284000 
1 1 1   11   21   28 o   3.0250   0.7486   1.7670   0.8070   4.2830   1.2610 -2.516000 1.497000 
1 1 1   11   21   29 o   2.3210   0.7290   2.2510   0.9412   2.3900   1.1140 -0.1388000 1.458000 
1 1 1   11   21   30 o   2.1360   0.6926   1.4960   0.7224   2.7760   1.1820 -1.280000 1.385000 
1 1 1   11   21   31 o   4.9720   0.7228   4.3790   0.9004   5.5660   1.1310 -1.187000 1.446000 
1 1 1   11   21   32 o   2.4740   0.7421   2.2170   0.9138   2.7320   1.1690 -0.5144000 1.484000 
1 1 1   11   21   33 o   3.7940   0.8032   2.9260   1.0120   4.6620   1.2480 -1.735000 1.606000 
1 1 1   11   21   34 o   3.6110   0.8354   3.7100   0.9113   3.5130   1.4000 0.1972000 1.671000 
1 1 1   11   21   35 o   4.3800   0.8517   4.3800   0.8517  ?   ?       ?      ? 
1 1 1   11   21   36 o   3.7190   0.8649   3.7190   0.8649  ?   ?       ?      ? 
1 1 1   11   21   37 o   4.7370   0.7438   4.7370   0.7438  ?   ?       ?      ? 
1 1 1   11   21   38 o   4.7040   0.6966   4.4790   0.7059   4.9290   1.2010 -0.4496000 1.393000 
1 1 1   11   21   39 o   3.9400   0.7927   3.2160   0.9711   4.6650   1.2530 -1.449000 1.585000 
1 1 1   11   21   40 o   4.5510   0.7680   4.2810   1.2840   4.8210   0.8422 -0.5398000 1.536000 
1 1 1   11   21   41 o   3.7290   0.6367   3.1940   0.8230   4.2630   0.9716 -1.069000 1.273000 
1 1 1   11   21   42 o   2.4080   0.6640   2.3120   0.8348   2.5040   1.0330 -0.1925000 1.328000 
1 1 1   11   21   43 o   1.8940   0.5909   1.2940   0.6257   2.4930   1.0030 -1.199000 1.182000 
1 1 1   11   21   44 o   5.2680   0.4553   4.7760   0.5658   5.7610   0.7135 -0.9853000 0.9106000 
1 1 1   11   21   45 o   2.7600   0.6250   3.2390   0.7782   2.2800   0.9781 0.9590000 1.250000 
1 1 1   11   21   46 o   1.9780   0.5861   2.1570   0.8149   1.8000   0.8425 0.3569000 1.172000 
1 1 1   11   21   47 o   2.1650   0.6192   2.2460   0.8270   2.0850   0.9219 0.1610000 1.238000 
1 1 1   11   21   48 o   2.5070   0.6317   1.6480   0.7384   3.3650   1.0250 -1.717000 1.263000 
1 1 1   11   21   49 o   2.6770   0.6555   2.0100   0.8059   3.3440   1.0340 -1.335000 1.311000 
1 1 1   11   21   50 o   2.7140   0.6232   1.6540   0.7296   3.7730   1.0100 -2.119000 1.246000 
1 1 1   11   21   51 o   2.4310   0.6356   1.8060   0.7637   3.0560   1.0160 -1.250000 1.271000 
1 1 1   11   21   52 o   5.1680   0.4606   4.4960   0.5753   5.8410   0.7195 -1.345000 0.9212000 
1 1 1   11   21   53 o   2.0410   0.6181   1.6240   0.7282   2.4580   0.9990 -0.8337000 1.236000 
1 1 1   11   21   54 f   3.2160   0.6370   3.2700   0.7718   3.1620   1.0140 0.1079000 1.274000 
1 1 1   11   21   55 o   2.9060   0.6422   3.2540   0.7956   2.5580   1.0080 0.6962000 1.284000 
1 1 1   11   21   56 o   3.4150   0.6543   3.2630   0.8423   3.5670   1.0020 -0.3047000 1.309000 
1 1 1   11   21   57 o   2.1600   0.6264   1.9340   0.7813   2.3860   0.9794 -0.4518000 1.253000 
1 1 1   11   21   58 o   3.5430   0.7747   3.3670   0.9414   3.7190   1.2310 -0.3517000 1.549000 
1 1 1   11   21   59 o   2.8400   0.6831   3.4470   0.9051   2.2320   1.0230 1.215000 1.366000 
1 1 1   11   21   60 o   2.1040   0.6283   2.3400   0.9240   1.8670   0.8516 0.4730000 1.257000 
1 1 1   11   21   61 o   2.4740   0.6900   2.4790   0.9673   2.4700   0.9844 0.9058000E-02 1.380000 
1 1 1   11   21   62 o   2.6590   0.6796   3.6730   1.1130   1.6440   0.7803 2.029000 1.359000 
1 1 1   11   21   63 o   2.8610   0.7614   3.5270   1.1390   2.1950   1.0110 1.332000 1.523000 
1 1 1   11   21   64 o   2.6450   0.6901   2.8730   0.9761   2.4170   0.9758 0.4551000 1.380000 
1 1 1   11   21   65 o   3.3170   0.6470   2.5070   0.9345   4.1280   0.8950 -1.621000 1.294000 
1 1 1   11   21   66 f   2.2210   0.6421   2.3130   0.9142   2.1280   0.9018 0.1849000 1.284000 
1 1 1   11   21   67 o   2.1010   0.6706   2.0110   0.8742   2.1910   1.0170 -0.1805000 1.341000 
1 1 1   11   21   68 o   2.5860   0.7286   2.3750   0.9236   2.7960   1.1270 -0.4206000 1.457000 
1 1 1   11   21   69 o   1.9840   0.6198   1.8320   0.8212   2.1360   0.9287 -0.3041000 1.240000 
1 1 1   11   21   70 o   1.7610   0.5722   1.5870   0.7473   1.9360   0.8666 -0.3485000 1.144000 
1 1 1   11   21   71 o   2.6090   0.6628   2.2010   0.8933   3.0160   0.9794 -0.8153000 1.326000 
1 1 1   11   21   72 o   2.5880   0.6601   2.0240   0.8719   3.1510   0.9913 -1.127000 1.320000 
1 1 1   11   21   73 o   2.3050   0.6383   2.6380   0.9337   1.9730   0.8706 0.6643000 1.277000 
1 1 1   11   23    0 o   3.0980   0.9622   3.0980   0.9622   3.0980   0.9622 0.000000 0.000000 
1 1 1   11   23    1 o   4.8870   0.5465   5.0940   0.7381   4.6810   0.8062 0.4130000 1.093000 
1 1 1   11   23    2 o   5.0520   0.5446   5.3950   0.7364   4.7100   0.8024 0.6846000 1.089000 
1 1 1   11   23    3 o   1.9520   0.5925   2.0650   0.8396   1.8380   0.8362 0.2276000 1.185000 
1 1 1   11   23    4 o   3.2240   0.6424   3.5080   0.8237   2.9400   0.9862 0.5675000 1.285000 
1 1 1   11   23    5 o   2.5260   0.6557   2.5740   0.8917   2.4790   0.9617 0.9536000E-01 1.311000 
1 1 1   11   23    6 o   5.7810   0.4059   6.1010   0.4953   5.4600   0.6431 0.6405000 0.8117000 
1 1 1   11   23    7 o   2.9660   0.6138   3.5520   0.7980   2.3790   0.9329 1.173000 1.228000 
1 1 1   11   23    8 o   7.0790   0.3312   6.6050   0.4525   7.5540   0.4837 -0.9484000 0.6623000 
1 1 1   11   23    9 o   1.9760   0.5919   1.6540   0.7527   2.2980   0.9137 -0.6443000 1.184000 
1 1 1   11   23   10 o   4.8000   0.5060   5.1000   0.5759   4.5010   0.8322 0.5993000 1.012000 
1 1 1   11   23   11 o   2.1570   0.6266   2.0090   0.8398   2.3050   0.9303 -0.2959000 1.253000 
1 1 1   11   23   12 o   1.7050   0.5413   1.2830   0.6295   2.1270   0.8808 -0.8441000 1.083000 
1 1 1   11   23   13 o   3.3650   0.6327   3.5460   0.8176   3.1830   0.9659 0.3623000 1.265000 
1 1 1   11   23   14 o   4.8080   0.4738   4.5530   0.6562   5.0630   0.6835 -0.5102000 0.9475000 
1 1 1   11   23   15 o   3.2340   0.6466   2.9610   0.8668   3.5080   0.9597 -0.5467000 1.293000 
1 1 1   11   23   16 o   2.2980   0.6504   2.0600   0.8663   2.5350   0.9703 -0.4746000 1.301000 
1 1 1   11   23   17 o   4.0580   0.5910   3.7950   0.8538   4.3220   0.8174 -0.5266000 1.182000 
1 1 1   11   23   18 o   2.5770   0.6840   1.3990   0.6815   3.7550   1.1860 -2.356000 1.368000 
1 1 1   11   23   19 o   2.3650   0.7245   1.8900   0.8354   2.8400   1.1840 -0.9494000 1.449000 
1 1 1   11   23   20 o   3.6970   0.7107   2.7460   0.8532   4.6480   1.1370 -1.903000 1.421000 
1 1 1   11   23   21 o   2.5340   0.7007   2.5400   0.8785   2.5280   1.0920 0.1216000E-01 1.401000 
1 1 1   11   23   22 o   2.2980   0.6945   2.2040   0.8519   2.3930   1.0970 -0.1888000 1.389000 
1 1 1   11   23   23 o   2.4360   0.8708   2.4360   0.8708  ?   ?       ?      ? 
1 1 1   11   23   24 o   2.1570   0.8353   2.1570   0.8353  ?   ?       ?      ? 
1 1 1   11   23   25 o   2.8500   0.8314   2.8500   0.8314  ?   ?       ?      ? 
1 1 1   11   23   26 f   3.7000   0.7174   1.9150   0.8112   5.4850   1.1830 -3.570000 1.435000 
1 1 1   11   23   27 o   2.6270   0.7273   2.0060   0.8039   3.2490   1.2120 -1.243000 1.455000 
1 1 1   11   23   28 o   4.7670   0.6176   4.0130   0.6582   5.5220   1.0450 -1.509000 1.235000 
1 1 1   11   23   29 o   2.2600   0.6865   1.8830   0.7922   2.6370   1.1210 -0.7536000 1.373000 
1 1 1   11   23   30 o   6.3680   0.5210   4.9300   0.5907   7.8060   0.8584 -2.876000 1.042000 
1 1 1   11   23   31 o   2.8160   0.7468   2.3600   0.8590   3.2710   1.2220 -0.9113000 1.494000 
1 1 1   11   23   32 o   2.8370   0.7557   2.5350   0.8508   3.1380   1.2490 -0.6028000 1.511000 
1 1 1   11   23   33 o   3.1380   0.7354   2.3140   0.8400   3.9620   1.2070 -1.648000 1.471000 
1 1 1   11   23   34 o   4.4880   0.6790   3.3150   0.7925   5.6620   1.1030 -2.348000 1.358000 
1 1 1   11   23   35 o   3.6540   0.7587   2.9180   0.9887   4.3910   1.1510 -1.472000 1.517000 
1 1 1   11   23   36 o   2.6200   0.7062   2.8920   0.9577   2.3480   1.0380 0.5441000 1.412000 
1 1 1   11   23   37 o   3.2400   0.6881   1.8020   0.7768   4.6780   1.1360 -2.875000 1.376000 
1 1 1   11   23   38 o   3.4260   0.6960   2.3360   0.8483   4.5150   1.1040 -2.178000 1.392000 
1 1 1   11   23   39 o   2.2200   0.8255   2.2200   0.8255  ?   ?       ?      ? 
1 1 1   11   23   40 o   2.4990   0.6909   2.1800   0.8222   2.8190   1.1110 -0.6389000 1.382000 
1 1 1   11   23   41 o   2.7890   0.6774   2.9580   0.8344   2.6190   1.0670 0.3391000 1.355000 
1 1 1   11   23   42 o   2.6720   0.6448   2.1020   0.8224   3.2420   0.9933 -1.140000 1.290000 
1 1 1   11   23   43 o   2.5060   0.6364   2.4780   0.8155   2.5340   0.9772 -0.5636000E-01 1.273000 
1 1 1   11   23   44 o   3.1880   0.6007   3.5440   0.7019   2.8320   0.9749 0.7118000 1.201000 
1 1 1   11   23   45 o   2.5300   0.6235   2.7950   0.8008   2.2650   0.9559 0.5305000 1.247000 
1 1 1   11   23   46 o   1.7970   0.5699   1.6050   0.7151   1.9900   0.8877 -0.3853000 1.140000 
1 1 1   11   23   47 o   2.1720   0.6118   2.1270   0.8005   2.2180   0.9254 -0.9105000E-01 1.224000 
1 1 1   11   23   48 o   2.7920   0.6644   2.4660   0.8266   3.1180   1.0400 -0.6525000 1.329000 
1 1 1   11   23   49 o   2.8000   0.6316   2.1510   0.8090   3.4500   0.9701 -1.299000 1.263000 
1 1 1   11   23   50 o   2.4740   0.6455   2.2160   0.8154   2.7320   1.0010 -0.5158000 1.291000 
1 1 1   11   23   51 f   1.5970   0.5281   1.3200   0.6326   1.8730   0.8457 -0.5530000 1.056000 
1 1 1   11   23   52 o   2.1590   0.6187   1.9150   0.7819   2.4030   0.9590 -0.4883000 1.237000 
1 1 1   11   23   53 o   2.3960   0.6528   2.1100   0.8596   2.6810   0.9825 -0.5708000 1.306000 
1 1 1   11   23   54 o   4.2820   0.5580   2.7760   0.9014   5.7880   0.6580 -3.012000 1.116000 
1 1 1   11   23   55 o   2.1290   0.6112   2.4520   0.8968   1.8070   0.8307 0.6454000 1.222000 
1 1 1   11   23   56 o   2.1870   0.6138   1.7670   0.7667   2.6070   0.9588 -0.8397000 1.228000 
1 1 1   11   23   57 o   2.6190   0.6391   2.8140   0.8224   2.4240   0.9785 0.3903000 1.278000 
1 1 1   11   23   58 o   3.8860   0.5854   3.3070   0.7702   4.4660   0.8819 -1.158000 1.171000 
1 1 1   11   23   59 o   2.8680   0.7402   2.0450   0.8456   3.6910   1.2150 -1.646000 1.480000 
1 1 1   11   23   60 o   2.1630   0.6769   1.7210   0.7756   2.6050   1.1100 -0.8843000 1.354000 
1 1 1   11   23   61 o   1.7960   0.5474   2.1450   0.8341   1.4460   0.7092 0.6995000 1.095000 
1 1 1   11   23   62 o   2.4350   0.7227   2.3290   0.9473   2.5410   1.0920 -0.2121000 1.445000 
1 1 1   11   23   63 o   1.8360   0.5785   1.5140   0.7282   2.1580   0.8991 -0.6443000 1.157000 
1 1 1   11   23   64 o   2.4120   0.6337   1.7580   0.8084   3.0660   0.9761 -1.308000 1.267000 
1 1 1   11   25    0 o   2.7190   0.9124   2.7190   0.9124   2.7190   0.9124 0.000000 0.000000 
1 1 1   11   25    1 o   2.4150   0.6511   2.4170   0.9320   2.4130   0.9093 0.4233000E-02 1.302000 
1 1 1   11   25    2 o   2.7230   0.7354   2.0590   0.9471   3.3880   1.1250 -1.330000 1.471000 
1 1 1   11   25    3 o   2.9390   0.6379   2.4520   0.8652   3.4260   0.9375 -0.9732000 1.276000 
1 1 1   11   25    4 o   1.8880   0.5786   1.4790   0.6959   2.2980   0.9245 -0.8185000 1.157000 
1 1 1   11   25    5 o   2.1660   0.6134   1.9910   0.8268   2.3410   0.9064 -0.3500000 1.227000 
1 1 1   11   25    6 o   2.2520   0.6202   2.1860   0.8417   2.3170   0.9110 -0.1314000 1.240000 
1 1 1   11   25    7 o   1.7230   0.5345   2.0340   0.8155   1.4130   0.6912 0.6218000 1.069000 
1 1 1   11   25    8 o   2.5740   0.6973   2.2420   0.8306   2.9060   1.1200 -0.6638000 1.395000 
1 1 1   11   25    9 o   3.3120   0.7125   2.6920   0.8641   3.9330   1.1330 -1.240000 1.425000 
1 1 1   11   25   10 o   2.0010   0.6291   1.7640   0.7687   2.2390   0.9962 -0.4752000 1.258000 
1 1 1   11   25   11 o   3.7130   0.6793   3.7070   0.7249   3.7180   1.1490 -0.1194000E-01 1.359000 
1 1 1   11   25   12 o   2.1880   0.6107   1.9850   0.8103   2.3910   0.9138 -0.4058000 1.221000 
1 1 1   11   25   13 o   1.4670   0.4902   1.5630   0.7182   1.3700   0.6672 0.1933000 0.9803000 
1 1 1   11   25   14 o   1.6820   0.5421   1.6020   0.7258   1.7630   0.8054 -0.1619000 1.084000 
1 1 1   11   25   15 o   2.1130   0.6027   2.1310   0.8324   2.0940   0.8718 0.3704000E-01 1.205000 
1 1 1   11   25   16 o   2.5050   0.6782   2.1030   0.8191   2.9070   1.0810 -0.8044000 1.356000 
1 1 1   11   25   17 o   3.1160   0.7206   2.5570   0.8379   3.6740   1.1730 -1.117000 1.441000 
1 1 1   11   25   18 o   3.4270   0.6585   3.7830   0.7310   3.0700   1.0960 0.7128000 1.317000 
1 1 1   11   25   19 o   2.2660   0.6633   2.0570   0.8295   2.4750   1.0350 -0.4186000 1.327000 
1 1 1   11   25   20 o   3.1120   0.7382   2.6370   0.8662   3.5870   1.1960 -0.9498000 1.476000 
1 1 1   11   25   21 f   2.7650   0.6643   1.6910   0.7525   3.8400   1.0950 -2.149000 1.329000 
1 1 1   11   25   22 o   2.7790   0.7497   2.1940   0.8931   3.3640   1.2040 -1.169000 1.499000 
1 1 1   11   25   23 o   2.9180   0.6996   2.2220   0.8530   3.6150   1.1090 -1.393000 1.399000 
1 1 1   11   25   24 o   3.0070   0.7014   2.8610   0.8390   3.1540   1.1240 -0.2934000 1.403000 
1 1 1   11   25   25 o   2.3860   0.6617   1.2910   0.6256   3.4800   1.1660 -2.189000 1.323000 
1 1 1   11   25   26 o   1.8010   0.5821   1.7020   0.7568   1.9000   0.8847 -0.1979000 1.164000 
1 1 1   11   25   27 o   2.9710   0.7110   2.6710   0.8444   3.2720   1.1440 -0.6011000 1.422000 
1 1 1   11   25   28 o   1.9960   0.6202   1.7140   0.7591   2.2770   0.9809 -0.5631000 1.240000 
1 1 1   11   25   29 o   2.3800   0.6831   1.7100   0.7495   3.0500   1.1420 -1.339000 1.366000 
1 1 1   11   25   30 o   2.4050   0.6684   2.0520   0.8184   2.7580   1.0570 -0.7067000 1.337000 
1 1 1   11   25   31 o   3.3980   0.7570   3.1790   0.9789   3.6170   1.1550 -0.4386000 1.514000 
1 1 1   11   25   32 o   2.4240   0.6699   1.7120   0.8010   3.1350   1.0740 -1.423000 1.340000 
1 1 1   11   25   33 o   3.3400   0.6717   3.6580   0.7078   3.0230   1.1420 0.6348000 1.343000 
1 1 1   11   25   34 o   2.1360   0.6255   2.1200   0.8108   2.1530   0.9526 -0.3309000E-01 1.251000 
1 1 1   11   25   35 o   2.0060   0.6350   1.5410   0.6981   2.4710   1.0610 -0.9301000 1.270000 
1 1 1   11   25   36 o   1.9220   0.6045   1.5270   0.6982   2.3160   0.9870 -0.7884000 1.209000 
1 1 1   11   25   37 o   1.9920   0.6231   1.4290   0.6655   2.5560   1.0540 -1.127000 1.246000 
1 1 1   11   25   38 o   2.0230   0.6257   1.6730   0.7318   2.3740   1.0150 -0.7008000 1.251000 
1 1 1   11   25   39 o   2.0890   0.6358   1.8660   0.7780   2.3130   1.0060 -0.4468000 1.272000 
1 1 1   11   25   40 o   1.9050   0.6091   1.4360   0.6738   2.3740   1.0150 -0.9377000 1.218000 
1 1 1   11   25   41 o   2.1930   0.6284   1.1360   0.5630   3.2510   1.1240 -2.114000 1.257000 
1 1 1   11   25   42 o   2.2180   0.6554   1.5480   0.7077   2.8880   1.1030 -1.341000 1.311000 
1 1 1   11   25   43 o   2.9740   0.7116   2.5380   0.8936   3.4110   1.1080 -0.8730000 1.423000 
1 1 1   11   25   44 o   2.4000   0.6863   2.2610   0.8768   2.5390   1.0560 -0.2788000 1.373000 
1 1 1   11   25   45 o   2.2960   0.6715   1.6670   0.7585   2.9250   1.1080 -1.257000 1.343000 
1 1 1   11   25   46 f   2.1890   0.6520   1.9000   0.7919   2.4770   1.0360 -0.5762000 1.304000 
1 1 1   11   25   47 o   3.3320   0.7017   2.7110   0.8422   3.9540   1.1230 -1.243000 1.403000 
1 1 1   11   25   48 o   3.1740   0.6922   2.3680   0.8461   3.9800   1.0960 -1.611000 1.384000 
1 1 1   11   25   49 o   1.6120   0.7299   1.6120   0.7299  ?   ?       ?      ? 
1 1 1   11   25   50 o   2.3230   0.8426   2.3230   0.8426  ?   ?       ?      ? 
1 1 1   11   25   51 o   2.4770   0.7007   2.3200   0.8290   2.6330   1.1300 -0.3124000 1.401000 
1 1 1   11   25   52 o   1.8480   0.5679   1.9030   0.7834   1.7930   0.8223 0.1101000 1.136000 
1 1 1   11   27    0 o   1.6770   0.7817   1.6770   0.7817   1.6770   0.7817 0.000000 0.000000 
1 1 1   11   27    1 o   2.7420   0.6409   3.3550   0.9365   2.1300   0.8752 1.224000 1.282000 
1 1 1   11   27    2 o   2.6200   0.6568   2.8260   0.9203   2.4150   0.9373 0.4107000 1.314000 
1 1 1   11   27    3 o   2.4760   0.6405   2.8060   0.9100   2.1460   0.9017 0.6602000 1.281000 
1 1 1   11   27    4 o   1.9700   0.5965   2.2500   0.9094   1.6900   0.7721 0.5599000 1.193000 
1 1 1   11   27    5 o   2.1030   0.5975   1.7350   0.7669   2.4710   0.9164 -0.7359000 1.195000 
1 1 1   11   27    6 o   2.4020   0.6338   2.3520   0.8478   2.4530   0.9423 -0.1010000 1.268000 
1 1 1   11   27    7 o   2.2250   0.5957   2.6680   0.8839   1.7820   0.7988 0.8869000 1.191000 
1 1 1   11   27    8 o   2.1300   0.6188   1.8680   0.8009   2.3920   0.9436 -0.5242000 1.238000 
1 1 1   11   27    9 o   1.9070   0.5996   1.9150   0.8503   1.9000   0.8457 0.1523000E-01 1.199000 
1 1 1   11   27   10 o   2.0580   0.6115   2.2170   0.9000   1.8980   0.8281 0.3189000 1.223000 
1 1 1   11   27   11 o   1.7250   0.5567   1.9060   0.8360   1.5440   0.7353 0.3618000 1.113000 
1 1 1   11   27   12 f   2.4290   0.6718   2.6600   1.0070   2.1980   0.8897 0.4618000 1.344000 
1 1 1   11   27   13 o   1.8950   0.6214   2.1080   0.9732   1.6820   0.7731 0.4261000 1.243000 
1 1 1   11   27   14 f   3.0570   0.8006   2.8000   1.1270   3.3130   1.1370 -0.5121000 1.601000 
1 1 1   11   27   15 o   3.0720   0.7660   2.9600   1.0960   3.1850   1.0710 -0.2247000 1.532000 
1 1 1   11   27   16 o   2.4520   0.6984   2.5370   0.9464   2.3680   1.0270 0.1695000 1.397000 
1 1 1   11   27   17 o   2.0170   0.6328   1.8740   0.8357   2.1590   0.9505 -0.2851000 1.266000 
1 1 1   11   27   18 o   2.6350   0.6432   3.3540   0.9174   1.9160   0.9017 1.438000 1.286000 
1 1 1   11   27   19 o   2.3590   0.6632   1.7480   0.7935   2.9700   1.0630 -1.223000 1.326000 
1 1 1   11   27   20 o   2.8620   0.7080   2.4170   0.9306   3.3080   1.0670 -0.8911000 1.416000 
1 1 1   11   27   21 o   2.6360   0.6998   2.3600   0.9214   2.9120   1.0540 -0.5522000 1.400000 
1 1 1   11   27   22 o   2.7200   0.7053   2.4430   0.9222   2.9960   1.0670 -0.5522000 1.411000 
1 1 1   11   27   23 o   2.3790   0.6992   2.2450   0.9117   2.5130   1.0600 -0.2674000 1.398000 
1 1 1   11   27   24 o   1.8550   0.5995   1.3310   0.6543   2.3790   1.0050 -1.048000 1.199000 
1 1 1   11   27   25 o   2.0750   0.6535   1.8680   0.8292   2.2830   1.0100 -0.4143000 1.307000 
1 1 1   11   27   26 f   2.2290   0.6623   1.8190   0.8180   2.6380   1.0420 -0.8196000 1.325000 
1 1 1   11   27   27 o   2.0700   0.6634   2.1080   0.9598   2.0320   0.9161 0.7559000E-01 1.327000 
1 1 1   11   27   28 o   2.0610   0.6428   1.6850   0.7901   2.4370   1.0140 -0.7526000 1.286000 
1 1 1   11   27   29 o   2.2630   0.6604   2.2560   0.8873   2.2690   0.9783 -0.1273000E-01 1.321000 
1 1 1   11   27   30 f   2.7020   0.7049   2.7160   0.9358   2.6870   1.0540 0.2949000E-01 1.410000 
1 1 1   11   27   31 o   2.3980   0.6994   2.4860   0.9926   2.3090   0.9856 0.1766000 1.399000 
1 1 1   11   27   32 o   2.4980   0.7145   2.5860   1.0150   2.4100   1.0060 0.1759000 1.429000 
1 1 1   11   27   33 o   1.5950   0.5346   1.6690   0.7638   1.5220   0.7481 0.1470000 1.069000 
1 1 1   11   27   34 o   2.0620   0.6150   2.2830   0.8560   1.8410   0.8832 0.4421000 1.230000 
1 1 1   11   27   35 o   2.4090   0.9507   2.4090   0.9507  ?   ?       ?      ? 
1 1 1   12    0    0 o   3.0180   0.3053   3.0180   0.3053   3.0180   0.3053 0.000000 0.000000 
1 1 1   12    0    1 o   5.0380   0.1489   5.0380   0.1489   5.0380   0.1489 0.000000 0.000000 
1 1 1   12    0    2 o   6.4050   0.1273   6.4050   0.1273   6.4050   0.1273 0.000000 0.000000 
1 1 1   12    0    3 o   1.2090   0.4240   1.2090   0.4240   1.2090   0.4240 0.000000 0.000000 
1 1 1   12    0    4 o   5.4220   0.1509   5.4220   0.1509   5.4220   0.1509 0.000000 0.000000 
1 1 1   12    0    5 o   0.9327   0.3963   0.9327   0.3963   0.9327   0.3963 0.000000 0.000000 
1 1 1   12    0    6 o   0.9025   0.3921   0.9025   0.3921   0.9025   0.3921 0.000000 0.000000 
1 1 1   12    0    7 o   1.5860   0.4243   1.5860   0.4243   1.5860   0.4243 0.000000 0.000000 
1 1 1   12    0    8 o   2.8960   0.2454   2.8960   0.2454   2.8960   0.2454 0.000000 0.000000 
1 1 1   12    0    9 o   1.2610   0.4863   1.2610   0.4863   1.2610   0.4863 0.000000 0.000000 
1 1 1   12    0   10 o   6.3160   0.1980   6.3160   0.1980   6.3160   0.1980 0.000000 0.000000 
1 1 1   12    0   11 o   0.9870   0.4433   0.9870   0.4433   0.9870   0.4433 0.000000 0.000000 
1 1 1   12    0   12 o   7.5720   0.1400   7.5720   0.1400   7.5720   0.1400 0.000000 0.000000 
1 1 1   12    0   13 o   1.3270   0.4495   1.3270   0.4495   1.3270   0.4495 0.000000 0.000000 
1 1 1   12    0   14 o   19.460   0.1668   19.460   0.1668   19.460   0.1668 0.000000 0.000000 
1 1 1   12    0   15 o   0.9257   0.4071   0.9257   0.4071   0.9257   0.4071 0.000000 0.000000 
1 1 1   12    0   16 o   1.2300   0.4564   1.2300   0.4564   1.2300   0.4564 0.000000 0.000000 
1 1 1   12    0   17 o   4.1610   0.2097   4.1610   0.2097   4.1610   0.2097 0.000000 0.000000 
1 1 1   12    0   18 o   5.5660   0.2300   5.5660   0.2300   5.5660   0.2300 0.000000 0.000000 
1 1 1   12    0   19 f   11.150   0.2834   11.150   0.2834   11.150   0.2834 0.000000 0.000000 
1 1 1   12    0   20 o   5.1340   0.3856   5.1340   0.3856   5.1340   0.3856 0.000000 0.000000 
1 1 1   12    0   21 o   1.1550   0.5161   1.1550   0.5161   1.1550   0.5161 0.000000 0.000000 
1 1 1   12    0   22 o   8.9980   0.1919   8.9980   0.1919   8.9980   0.1919 0.000000 0.000000 
1 1 1   12    0   23 o   1.9340   0.5592   1.9340   0.5592   1.9340   0.5592 0.000000 0.000000 
1 1 1   12    0   26 o   0.9730   0.4505   0.9730   0.4505   0.9730   0.4505 0.000000 0.000000 
1 1 1   12    0   27 o   19.020   0.2110   19.020   0.2110   19.020   0.2110 0.000000 0.000000 
1 1 1   12    0   28 o   10.380   0.1625   10.380   0.1625   10.380   0.1625 0.000000 0.000000 
1 1 1   12    0   29 o   13.530   0.1593   13.530   0.1593   13.530   0.1593 0.000000 0.000000 
1 1 1   12    0   30 o   6.9780   0.1878   6.9780   0.1878   6.9780   0.1878 0.000000 0.000000 
1 1 1   12    0   31 o   15.250   0.1622   15.250   0.1622   15.250   0.1622 0.000000 0.000000 
1 1 1   12    0   32 o   2.2090   0.4867   2.2090   0.4867   2.2090   0.4867 0.000000 0.000000 
1 1 1   12    0   33 o   3.8280   0.2849   3.8280   0.2849   3.8280   0.2849 0.000000 0.000000 
1 1 1   12    0   34 o   14.460   0.1575   14.460   0.1575   14.460   0.1575 0.000000 0.000000 
1 1 1   12    0   35 o   6.3940   0.1904   6.3940   0.1904   6.3940   0.1904 0.000000 0.000000 
1 1 1   12    0   36 o   11.180   0.1514   11.180   0.1514   11.180   0.1514 0.000000 0.000000 
1 1 1   12    0   37 o   5.3140   0.2063   5.3140   0.2063   5.3140   0.2063 0.000000 0.000000 
1 1 1   12    0   38 o   13.660   0.1376   13.660   0.1376   13.660   0.1376 0.000000 0.000000 
1 1 1   12    0   39 o   3.9230   0.2414   3.9230   0.2414   3.9230   0.2414 0.000000 0.000000 
1 1 1   12    0   40 o   4.5240   0.3616   4.5240   0.3616   4.5240   0.3616 0.000000 0.000000 
1 1 1   12    0   41 o   29.200   0.2000   29.200   0.2000   29.200   0.2000 0.000000 0.000000 
1 1 1   12    0   42 o   21.060   0.1627   21.060   0.1627   21.060   0.1627 0.000000 0.000000 
1 1 1   12    0   43 o   2.8830   0.3181   2.8830   0.3181   2.8830   0.3181 0.000000 0.000000 
1 1 1   12    0   44 o   10.320   0.1555   10.320   0.1555   10.320   0.1555 0.000000 0.000000 
1 1 1   12    0   45 o   22.330   0.1677   22.330   0.1677   22.330   0.1677 0.000000 0.000000 
1 1 1   12    0   46 o   13.150   0.1427   13.150   0.1427   13.150   0.1427 0.000000 0.000000 
1 1 1   12    0   47 o   14.090   0.1873   14.090   0.1873   14.090   0.1873 0.000000 0.000000 
1 1 1   12    0   48 f   16.810   0.1699   16.810   0.1699   16.810   0.1699 0.000000 0.000000 
1 1 1   12    0   49 o   4.4500   0.2465   4.4500   0.2465   4.4500   0.2465 0.000000 0.000000 
1 1 1   12    0   50 o   8.0880   0.1681   8.0880   0.1681   8.0880   0.1681 0.000000 0.000000 
1 1 1   12    0   51 o   3.6020   0.3443   3.6020   0.3443   3.6020   0.3443 0.000000 0.000000 
1 1 1   12    0   52 o   0.8613   0.4155   0.8613   0.4155   0.8613   0.4155 0.000000 0.000000 
1 1 1   12    0   53 o   13.650   0.1461   13.650   0.1461   13.650   0.1461 0.000000 0.000000 
1 1 1   12    0   54 o   18.530   0.1577   18.530   0.1577   18.530   0.1577 0.000000 0.000000 
1 1 1   12    0   55 o   19.610   0.1996   19.610   0.1996   19.610   0.1996 0.000000 0.000000 
1 1 1   12    0   56 o   2.2860   0.6408   2.2860   0.6408   2.2860   0.6408 0.000000 0.000000 
1 1 1   12    0   57 o   2.1930   0.6518   2.1930   0.6518   2.1930   0.6518 0.000000 0.000000 
1 1 1   12    0   58 o   3.5220   0.3314   3.5220   0.3314   3.5220   0.3314 0.000000 0.000000 
1 1 1   12    0   59 o   8.6010   0.1746   8.6010   0.1746   8.6010   0.1746 0.000000 0.000000 
1 1 1   12    0   60 o   3.5830   0.3501   3.5830   0.3501   3.5830   0.3501 0.000000 0.000000 
1 1 1   12    0   61 o   14.720   0.1594   14.720   0.1594   14.720   0.1594 0.000000 0.000000 
1 1 1   12    0   62 o   3.9220   0.3473   3.9220   0.3473   3.9220   0.3473 0.000000 0.000000 
1 1 1   12    0   63 o   6.1540   0.2300   6.1540   0.2300   6.1540   0.2300 0.000000 0.000000 
1 1 1   12    0   64 o   10.810   0.1745   10.810   0.1745   10.810   0.1745 0.000000 0.000000 
1 1 1   12    0   65 o   1.2580   0.5556   1.2580   0.5556   1.2580   0.5556 0.000000 0.000000 
1 1 1   12    0   66 o   3.1220   0.4823   3.1220   0.4823   3.1220   0.4823 0.000000 0.000000 
1 1 1   12    0   67 o   11.230   0.1812   11.230   0.1812   11.230   0.1812 0.000000 0.000000 
1 1 1   12    0   68 o   11.260   0.1848   11.260   0.1848   11.260   0.1848 0.000000 0.000000 
1 1 1   12    0   69 o   6.0060   0.2731   6.0060   0.2731   6.0060   0.2731 0.000000 0.000000 
1 1 1   12    0   70 o   3.9850   0.4234   3.9850   0.4234   3.9850   0.4234 0.000000 0.000000 
1 1 1   12    0   71 o   2.2270   0.6964   2.2270   0.6964   2.2270   0.6964 0.000000 0.000000 
1 1 1   12    0   72 o   17.100   0.1860   17.100   0.1860   17.100   0.1860 0.000000 0.000000 
1 1 1   12    0   73 o   15.650   0.2746   15.650   0.2746   15.650   0.2746 0.000000 0.000000 
1 1 1   12    0   74 o   5.1940   0.3987   5.1940   0.3987   5.1940   0.3987 0.000000 0.000000 
1 1 1   12    0   75 o   2.6580   0.6555   2.6580   0.6555   2.6580   0.6555 0.000000 0.000000 
1 1 1   12    0   76 o   2.9300   0.6193   2.9300   0.6193   2.9300   0.6193 0.000000 0.000000 
1 1 1   12    0   77 o   8.3520   0.2777   8.3520   0.2777   8.3520   0.2777 0.000000 0.000000 
1 1 1   12    0   78 o   11.640   0.2370   11.640   0.2370   11.640   0.2370 0.000000 0.000000 
1 1 1   12    0   79 o   5.6090   0.3932   5.6090   0.3932   5.6090   0.3932 0.000000 0.000000 
1 1 1   12    0   80 o   14.450   0.2204   14.450   0.2204   14.450   0.2204 0.000000 0.000000 
1 1 1   12    0   81 o   4.1340   0.5258   4.1340   0.5258   4.1340   0.5258 0.000000 0.000000 
1 1 1   12    0   82 o   1.6720   0.6928   1.6720   0.6928   1.6720   0.6928 0.000000 0.000000 
1 1 1   12    0   83 o   1.2110   0.5756   1.2110   0.5756   1.2110   0.5756 0.000000 0.000000 
1 1 1   12    0   84 o   1.5750   0.7138   1.5750   0.7138   1.5750   0.7138 0.000000 0.000000 
1 1 1   12    0   85 o   7.9440   0.3484   7.9440   0.3484   7.9440   0.3484 0.000000 0.000000 
1 1 1   12    0   86 o   4.4560   0.4632   4.4560   0.4632   4.4560   0.4632 0.000000 0.000000 
1 1 1   12    0   87 o   2.4960   0.7271   2.4960   0.7271   2.4960   0.7271 0.000000 0.000000 
1 1 1   12    0   88 o   11.510   0.2233   11.510   0.2233   11.510   0.2233 0.000000 0.000000 
1 1 1   12    0   89 o   1.2970   0.6036   1.2970   0.6036   1.2970   0.6036 0.000000 0.000000 
1 1 1   12    0   90 o   7.1510   0.3011   7.1510   0.3011   7.1510   0.3011 0.000000 0.000000 
1 1 1   12    0   91 o   4.0990   0.4968   4.0990   0.4968   4.0990   0.4968 0.000000 0.000000 
1 1 1   12    0   92 o   4.7510   0.4238   4.7510   0.4238   4.7510   0.4238 0.000000 0.000000 
1 1 1   12    0   93 o   2.0620   0.7335   2.0620   0.7335   2.0620   0.7335 0.000000 0.000000 
1 1 1   12    0   94 f   3.2930   0.6106   3.2930   0.6106   3.2930   0.6106 0.000000 0.000000 
1 1 1   12    0   95 o   6.0960   0.3379   6.0960   0.3379   6.0960   0.3379 0.000000 0.000000 
1 1 1   12    0   96 o   2.5270   0.7038   2.5270   0.7038   2.5270   0.7038 0.000000 0.000000 
1 1 1   12    0   97 o   4.4570   0.4664   4.4570   0.4664   4.4570   0.4664 0.000000 0.000000 
1 1 1   12    0   98 o   3.4880   0.5905   3.4880   0.5905   3.4880   0.5905 0.000000 0.000000 
1 1 1   12    0   99 o   3.8080   0.5170   3.8080   0.5170   3.8080   0.5170 0.000000 0.000000 
1 1 1   12    0  100 o   3.2060   0.5950   3.2060   0.5950   3.2060   0.5950 0.000000 0.000000 
1 1 1   12    0  101 f   3.5210   0.5657   3.5210   0.5657   3.5210   0.5657 0.000000 0.000000 
1 1 1   12    0  102 f   1.1600   0.5603   1.1600   0.5603   1.1600   0.5603 0.000000 0.000000 
1 1 1   12    0  103 o   1.9560   0.7456   1.9560   0.7456   1.9560   0.7456 0.000000 0.000000 
1 1 1   12    0  104 o   2.1000   0.7132   2.1000   0.7132   2.1000   0.7132 0.000000 0.000000 
1 1 1   12    0  105 o   1.8600   0.7056   1.8600   0.7056   1.8600   0.7056 0.000000 0.000000 
1 1 1   12    0  106 o   1.6670   0.7191   1.6670   0.7191   1.6670   0.7191 0.000000 0.000000 
1 1 1   12    0  107 o   1.3360   0.6295   1.3360   0.6295   1.3360   0.6295 0.000000 0.000000 
1 1 1   12    2    0 o   8.8120   0.1272   8.8120   0.1272   8.8120   0.1272 0.000000 0.000000 
1 1 1   12    2    1 o   15.180   0.1011   15.150   0.1438   15.200   0.1422 -0.4548000E-01 0.2022000 
1 1 1   12    2    2 o   6.3460   0.1245   6.2550   0.2081   6.4360   0.1367 -0.1813000 0.2490000 
1 1 1   12    2    3 f   4.7060   0.1276   4.6980   0.2012   4.7150   0.1570 -0.1723000E-01 0.2552000 
1 1 1   12    2    4 o   5.6650   0.1146   5.5890   0.1546   5.7400   0.1694 -0.1514000 0.2293000 
1 1 1   12    2    5 o   12.610   0.1049   12.580   0.1352   12.630   0.1605 -0.5528000E-01 0.2099000 
1 1 1   12    2    6 o   2.2640   0.2728   2.1280   0.3867   2.4010   0.3849 -0.2729000 0.5456000 
1 1 1   12    2    7 o   13.410   0.1206   13.340   0.1623   13.490   0.1785 -0.1533000 0.2413000 
1 1 1   12    2    8 o   11.880   0.1388   11.780   0.2195   11.970   0.1699 -0.1863000 0.2776000 
1 1 1   12    2    9 f   6.8490   0.1651   6.8100   0.2365   6.8880   0.2304 -0.7832000E-01 0.3301000 
1 1 1   12    2   10 o   14.940   0.1165   14.700   0.1866   15.180   0.1396 -0.4782000 0.2331000 
1 1 1   12    2   11 o   5.9060   0.1048   6.1040   0.1618   5.7080   0.1333 0.3959000 0.2097000 
1 1 1   12    2   12 o   7.6830   0.0955   7.6150   0.1465   7.7520   0.1227 -0.1372000 0.1910000 
1 1 1   12    2   13 o   10.030   0.0935   9.8950   0.1404   10.170   0.1235 -0.2778000 0.1870000 
1 1 1   12    2   14 o   7.5670   0.1171   7.5290   0.2000   7.6050   0.1220 -0.7560000E-01 0.2343000 
1 1 1   12    2   15 o   4.4480   0.1581   4.3950   0.2795   4.5010   0.1479 -0.1063000 0.3162000 
1 1 1   12    2   16 o   7.3200   0.1267   7.1270   0.2202   7.5130   0.1252 -0.3861000 0.2533000 
1 1 1   12    2   17 o   5.0700   0.1513   5.2670   0.2582   4.8740   0.1577 0.3934000 0.3025000 
1 1 1   12    2   18 o   11.580   0.1201   11.740   0.1948   11.410   0.1403 0.3220000 0.2401000 
1 1 1   12    2   19 o   3.4590   0.2095   3.3400   0.3837   3.5780   0.1684 -0.2374000 0.4190000 
1 1 1   12    2   20 o   13.650   0.1772   13.740   0.3207   13.560   0.1510 0.1770000 0.3545000 
1 1 1   12    2   21 o   9.7400   0.1860   9.8040   0.3488   9.6760   0.1296 0.1277000 0.3721000 
1 1 1   12    2   22 o   5.7000   0.1838   5.6990   0.3475   5.7010   0.1197 -0.1519000E-02 0.3676000 
1 1 1   12    2   23 o   7.3430   0.1487   7.3510   0.2745   7.3350   0.1146 0.1611000E-01 0.2974000 
1 1 1   12    2   24 o   5.2800   0.1839   5.3840   0.3463   5.1760   0.1241 0.2086000 0.3678000 
1 1 1   12    2   25 o   7.7900   0.1131   8.0360   0.1925   7.5440   0.1189 0.4920000 0.2262000 
1 1 1   12    2   26 o   6.2290   0.1248   6.2840   0.2281   6.1740   0.1015 0.1094000 0.2496000 
1 1 1   12    2   27 o   8.8240   0.1376   8.9730   0.2577   8.6760   0.0968 0.2964000 0.2753000 
1 1 1   12    2   28 o   10.480   0.1312   10.420   0.2428   10.550   0.0997 -0.1312000 0.2625000 
1 1 1   12    2   29 o   12.790   0.1032   12.830   0.1765   12.760   0.1070 0.6648000E-01 0.2063000 
1 1 1   12    2   30 o   9.6490   0.1052   9.5600   0.1863   9.7380   0.0976 -0.1786000 0.2104000 
1 1 1   12    2   31 o   4.5300   0.1509   4.5890   0.2869   4.4700   0.0935 0.1185000 0.3017000 
1 1 1   12    2   32 o   7.0200   0.1541   7.1140   0.2134   6.9250   0.2222 0.1892000 0.3081000 
1 1 1   12    2   33 o   12.850   0.1084   12.980   0.1735   12.730   0.1301 0.2578000 0.2169000 
1 1 1   12    2   34 f   6.8350   0.1235   6.7950   0.2231   6.8750   0.1058 -0.7936000E-01 0.2469000 
1 1 1   12    2   35 f   3.0420   0.2240   3.0510   0.4197   3.0340   0.1569 0.1782000E-01 0.4481000 
1 1 1   12    2   36 o   15.800   0.1156   15.740   0.1791   15.850   0.1463 -0.1078000 0.2313000 
1 1 1   12    2   37 o   12.570   0.1111   12.250   0.1765   12.890   0.1349 -0.6395000 0.2221000 
1 1 1   12    2   38 o   13.590   0.1117   13.630   0.1785   13.550   0.1345 0.7698000E-01 0.2235000 
1 1 1   12    2   39 o   11.200   0.0924   11.350   0.1419   11.060   0.1185 0.2886000 0.1849000 
1 1 1   12    2   40 o   6.9340   0.1247   7.0960   0.2173   6.7710   0.1223 0.3252000 0.2493000 
1 1 1   12    2   41 f   18.450   0.1074   18.390   0.1548   18.510   0.1489 -0.1198000 0.2148000 
1 1 1   12    2   42 o   12.180   0.0970   11.910   0.1451   12.460   0.1288 -0.5509000 0.1940000 
1 1 1   12    2   43 o   7.1670   0.1093   7.3460   0.1756   6.9890   0.1304 0.3569000 0.2187000 
1 1 1   12    2   44 o   10.900   0.1067   11.120   0.1723   10.670   0.1258 0.4527000 0.2133000 
1 1 1   12    2   45 f   20.430   0.1307   20.340   0.1881   20.530   0.1814 -0.1946000 0.2614000 
1 1 1   12    2   46 o   15.770   0.1188   15.760   0.1780   15.780   0.1573 -0.2090000E-01 0.2376000 
1 1 1   12    2   47 o   2.7350   0.3410   2.5010   0.6229   2.9690   0.2777 -0.4683000 0.6820000 
1 1 1   12    2   48 o   16.850   0.1144   16.900   0.1760   16.800   0.1463 0.1005000 0.2289000 
1 1 1   12    2   49 o   14.280   0.1024   14.370   0.1511   14.180   0.1382 0.1831000 0.2048000 
1 1 1   12    2   50 o   2.8670   0.2574   3.1750   0.3995   2.5600   0.3248 0.6155000 0.5149000 
1 1 1   12    2   51 o   19.580   0.1290   19.770   0.1843   19.390   0.1805 0.3728000 0.2579000 
1 1 1   12    2   52 o   8.1350   0.1252   8.0780   0.1935   8.1920   0.1590 -0.1144000 0.2504000 
1 1 1   12    2   53 o   9.4410   0.1095   9.4060   0.1657   9.4760   0.1433 -0.7004000E-01 0.2190000 
1 1 1   12    2   54 o   14.100   0.1053   14.100   0.1533   14.100   0.1446 -0.9289000E-03 0.2107000 
1 1 1   12    2   55 o   21.900   0.1217   22.090   0.1741   21.700   0.1702 0.3928000 0.2434000 
1 1 1   12    2   56 o   15.740   0.1194   15.740   0.1851   15.740   0.1510 -0.1564000E-02 0.2389000 
1 1 1   12    2   57 o   7.4680   0.1429   7.3430   0.2322   7.5940   0.1666 -0.2512000 0.2858000 
1 1 1   12    2   58 o   10.020   0.1144   9.8860   0.1693   10.140   0.1539 -0.2573000 0.2288000 
1 1 1   12    2   59 o   7.2510   0.1357   7.0480   0.2074   7.4540   0.1749 -0.4058000 0.2713000 
1 1 1   12    2   60 o   4.4990   0.2449   4.4270   0.3014   4.5700   0.3861 -0.1438000 0.4898000 
1 1 1   12    2   61 o   8.5520   0.1589   8.3770   0.1874   8.7270   0.2568 -0.3499000 0.3179000 
1 1 1   12    2   62 o   13.590   0.1352   13.600   0.1638   13.570   0.2152 0.2921000E-01 0.2705000 
1 1 1   12    2   63 o   12.580   0.1178   12.510   0.1692   12.650   0.1639 -0.1369000 0.2355000 
1 1 1   12    2   64 o   5.3390   0.1943   5.3040   0.2916   5.3750   0.2569 -0.7071000E-01 0.3886000 
1 1 1   12    2   65 o   11.720   0.1214   11.670   0.1764   11.770   0.1668 -0.9883000E-01 0.2428000 
1 1 1   12    2   66 o   12.400   0.1202   12.350   0.1724   12.460   0.1675 -0.1129000 0.2404000 
1 1 1   12    2   67 o   6.5130   0.1869   6.2600   0.3021   6.7670   0.2202 -0.5073000 0.3738000 
1 1 1   12    2   68 o   3.0830   0.3951   2.9530   0.6357   3.2140   0.4694 -0.2614000 0.7902000 
1 1 1   12    2   69 o   10.330   0.1632   10.320   0.1978   10.330   0.2597 -0.4231000E-02 0.3264000 
1 1 1   12    2   70 o   5.0470   0.2682   4.6590   0.3386   5.4340   0.4161 -0.7748000 0.5364000 
1 1 1   12    2   71 o   6.7350   0.1851   6.9080   0.2621   6.5610   0.2616 0.3472000 0.3703000 
1 1 1   12    2   72 o   12.020   0.1492   12.130   0.2152   11.910   0.2066 0.2195000 0.2984000 
1 1 1   12    2   73 o   8.2730   0.1908   8.7130   0.2579   7.8330   0.2812 0.8803000 0.3816000 
1 1 1   12    2   74 o   9.9580   0.1535   9.9670   0.2167   9.9490   0.2176 0.1770000E-01 0.3071000 
1 1 1   12    2   75 o   3.1690   0.4036   3.6730   0.5144   2.6650   0.6221 1.009000 0.8072000 
1 1 1   12    2   76 o   3.8630   0.3821   3.8040   0.6179   3.9230   0.4497 -0.1182000 0.7642000 
1 1 1   12    2   77 o   8.0170   0.2015   8.0170   0.2934   8.0170   0.2762 -0.1001000E-03 0.4030000 
1 1 1   12    2   78 o   3.1980   0.4622   3.8930   0.5745   2.5020   0.7242 1.391000 0.9244000 
1 1 1   12    2   79 o   2.0870   0.5257   2.4470   0.7987   1.7270   0.6839 0.7206000 1.051000 
1 1 1   12    2   80 o   12.270   0.1635   12.570   0.2584   11.970   0.2003 0.5928000 0.3270000 
1 1 1   12    2   81 o   8.0830   0.1875   7.8250   0.2864   8.3410   0.2422 -0.5167000 0.3751000 
1 1 1   12    2   82 o   10.240   0.1658   10.350   0.2477   10.140   0.2205 0.2043000 0.3317000 
1 1 1   12    2   83 o   5.7360   0.2820   5.4190   0.4579   6.0530   0.3293 -0.6337000 0.5640000 
1 1 1   12    2   84 o   10.450   0.1788   10.220   0.2875   10.680   0.2128 -0.4603000 0.3577000 
1 1 1   12    2   85 o   7.4240   0.2092   7.2230   0.3158   7.6250   0.2744 -0.4021000 0.4183000 
1 1 1   12    2   86 o   1.7140   0.4926   1.7940   0.7315   1.6340   0.6599 0.1604000 0.9852000 
1 1 1   12    2   87 o   3.0530   0.5067   2.5230   0.7710   3.5830   0.6576 -1.061000 1.013000 
1 1 1   12    2   88 o   6.3400   0.2622   6.2380   0.3489   6.4430   0.3916 -0.2049000 0.5245000 
1 1 1   12    2   89 o   7.2070   0.2451   7.0140   0.3216   7.3990   0.3699 -0.3854000 0.4902000 
1 1 1   12    2   90 o   5.4920   0.2583   5.4370   0.3795   5.5480   0.3505 -0.1110000 0.5166000 
1 1 1   12    2   91 o   6.2080   0.2370   6.0210   0.3588   6.3950   0.3098 -0.3744000 0.4740000 
1 1 1   12    2   92 o   1.9480   0.5050   2.0930   0.7364   1.8030   0.6913 0.2895000 1.010000 
1 1 1   12    2   93 o   1.9260   0.5084   2.1690   0.7517   1.6840   0.6845 0.4852000 1.017000 
1 1 1   12    2   94 o   3.4960   0.4056   3.4480   0.6185   3.5440   0.5249 -0.9666000E-01 0.8113000 
1 1 1   12    2   95 f   2.5890   0.4723   1.8650   0.7346   3.3140   0.5940 -1.448000 0.9447000 
1 1 1   12    2   96 o   7.1710   0.2143   7.1400   0.3288   7.2030   0.2751 -0.6326000E-01 0.4287000 
1 1 1   12    2   97 o   2.5780   0.5412   2.6210   0.7950   2.5360   0.7344 0.8491000E-01 1.082000 
1 1 1   12    2   98 o   1.9940   0.5259   2.3120   0.7962   1.6760   0.6872 0.6365000 1.052000 
1 1 1   12    2   99 o   1.3240   0.4300   1.3870   0.6339   1.2600   0.5811 0.1275000 0.8600000 
1 1 1   12    2  100 o   1.9100   0.4757   1.4860   0.6646   2.3330   0.6809 -0.8472000 0.9515000 
1 1 1   12    2  101 o   3.0440   0.4555   1.9700   0.7491   4.1180   0.5187 -2.147000 0.9111000 
1 1 1   12    2  102 o   2.9690   0.5363   3.0570   0.7380   2.8820   0.7784 0.1744000 1.073000 
1 1 1   12    2  103 o   1.8190   0.5214   1.8970   0.7540   1.7410   0.7203 0.1561000 1.043000 
1 1 1   12    2  104 o   2.1920   0.4246   1.2470   0.5890   3.1370   0.6117 -1.890000 0.8492000 
1 1 1   12    2  105 o   3.0990   0.4439   3.6450   0.5619   2.5530   0.6875 1.093000 0.8879000 
1 1 1   12    2  106 o   2.4490   0.4762   1.8490   0.7218   3.0490   0.6213 -1.200000 0.9523000 
1 1 1   12    2  107 o   3.7300   0.6771  ?   ?    3.7300   0.6771      ?      ? 
1 1 1   12    4    0 o   5.2820   0.1696   5.2820   0.1696   5.2820   0.1696 0.000000 0.000000 
1 1 1   12    4    1 f   12.020   0.1065   11.990   0.1499   12.040   0.1513 -0.5150000E-01 0.2130000 
1 1 1   12    4    2 o   9.5260   0.1307   9.3900   0.2168   9.6610   0.1461 -0.2712000 0.2614000 
1 1 1   12    4    3 o   4.5340   0.1776   4.6160   0.2973   4.4530   0.1943 0.1639000 0.3551000 
1 1 1   12    4    4 f   5.1700   0.1224   5.1660   0.1741   5.1730   0.1722 -0.7488000E-02 0.2449000 
1 1 1   12    4    5 o   11.630   0.1052   11.650   0.1479   11.620   0.1496 0.3614000E-01 0.2103000 
1 1 1   12    4    6 o   13.140   0.1367   13.040   0.1534   13.240   0.2263 -0.1955000 0.2734000 
1 1 1   12    4    7 o   12.100   0.1174   12.110   0.1495   12.090   0.1810 0.1867000E-01 0.2348000 
1 1 1   12    4    8 o   1.8080   0.3242   1.9090   0.3754   1.7070   0.5286 0.2022000 0.6483000 
1 1 1   12    4    9 o   3.8060   0.1385   3.9500   0.1922   3.6620   0.1995 0.2880000 0.2770000 
1 1 1   12    4   10 o   12.900   0.1027   13.000   0.1532   12.790   0.1367 0.2072000 0.2053000 
1 1 1   12    4   11 o   15.590   0.1114   15.530   0.1668   15.640   0.1477 -0.1036000 0.2228000 
1 1 1   12    4   12 o   7.1070   0.1052   6.9610   0.1458   7.2520   0.1518 -0.2913000 0.2105000 
1 1 1   12    4   13 o   11.600   0.1036   11.520   0.1439   11.680   0.1489 -0.1559000 0.2071000 
1 1 1   12    4   14 o   11.890   0.1051   11.940   0.1468   11.840   0.1504 0.9847000E-01 0.2102000 
1 1 1   12    4   15 o   8.3100   0.0949   8.3500   0.1353   8.2690   0.1332 0.8105000E-01 0.1899000 
1 1 1   12    4   16 o   5.2600   0.1094   5.1410   0.1549   5.3790   0.1545 -0.2379000 0.2188000 
1 1 1   12    4   17 o   16.850   0.1237   16.760   0.1737   16.950   0.1762 -0.1919000 0.2474000 
1 1 1   12    4   18 o   7.3120   0.1027   7.4420   0.1401   7.1820   0.1501 0.2596000 0.2053000 
1 1 1   12    4   19 o   2.1460   0.2365   1.9920   0.3529   2.3010   0.3149 -0.3096000 0.4730000 
1 1 1   12    4   20 o   15.560   0.1291   15.380   0.2099   15.730   0.1502 -0.3487000 0.2581000 
1 1 1   12    4   21 o   12.790   0.1024   12.760   0.1509   12.830   0.1384 -0.7368000E-01 0.2048000 
1 1 1   12    4   22 o   5.2750   0.1123   5.4890   0.1490   5.0600   0.1681 0.4294000 0.2246000 
1 1 1   12    4   23 o   16.560   0.1172   16.520   0.1745   16.600   0.1565 -0.7704000E-01 0.2344000 
1 1 1   12    4   24 o   8.2770   0.1001   8.3620   0.1232   8.1920   0.1579 0.1704000 0.2003000 
1 1 1   12    4   25 o   4.7880   0.1847   4.8480   0.3172   4.7280   0.1894 0.1202000 0.3694000 
1 1 1   12    4   26 o   9.9170   0.1425   9.9680   0.1988   9.8660   0.2041 0.1021000 0.2849000 
1 1 1   12    4   27 o   5.5780   0.2018   5.7770   0.3019   5.3790   0.2679 0.3983000 0.4036000 
1 1 1   12    4   28 o   6.7860   0.1715   6.8050   0.2377   6.7670   0.2473 0.3849000E-01 0.3430000 
1 1 1   12    4   29 f   11.950   0.1408   11.790   0.1936   12.110   0.2043 -0.3126000 0.2815000 
1 1 1   12    4   30 o   7.2430   0.1963   7.0260   0.2401   7.4590   0.3106 -0.4335000 0.3926000 
1 1 1   12    4   31 o   8.5190   0.1883   8.7940   0.3054   8.2430   0.2202 0.5510000 0.3765000 
1 1 1   12    4   32 o   8.8930   0.1859   8.9360   0.3032   8.8490   0.2152 0.8706000E-01 0.3718000 
1 1 1   12    4   33 o   9.7430   0.1495   9.3930   0.2090   10.090   0.2137 -0.6984000 0.2989000 
1 1 1   12    4   34 o   3.6100   0.3737   2.9890   0.4967   4.2310   0.5585 -1.242000 0.7474000 
1 1 1   12    4   35 o   9.1850   0.1517   8.9470   0.2130   9.4230   0.2162 -0.4760000 0.3035000 
1 1 1   12    4   36 o   10.040   0.1477   9.8820   0.2041   10.190   0.2135 -0.3059000 0.2953000 
1 1 1   12    4   37 o   6.0490   0.1874   5.8660   0.2735   6.2320   0.2562 -0.3660000 0.3748000 
1 1 1   12    4   38 o   11.500   0.1371   11.470   0.1977   11.520   0.1901 -0.5320000E-01 0.2743000 
1 1 1   12    4   39 o   4.4750   0.2453   4.7890   0.3386   4.1610   0.3550 0.6280000 0.4906000 
1 1 1   12    4   40 o   4.2590   0.2456   4.2500   0.3551   4.2680   0.3394 -0.1745000E-01 0.4912000 
1 1 1   12    4   41 o   14.070   0.1356   13.950   0.1953   14.190   0.1881 -0.2380000 0.2711000 
1 1 1   12    4   42 o   11.820   0.1419   12.110   0.2032   11.530   0.1982 0.5863000 0.2839000 
1 1 1   12    4   43 o   15.980   0.1570   16.070   0.1984   15.890   0.2434 0.1833000 0.3140000 
1 1 1   12    4   44 o   10.590   0.1445   10.730   0.1407   10.460   0.2525 0.2655000 0.2891000 
1 1 1   12    4   45 o   9.5990   0.1502   9.7360   0.1436   9.4610   0.2638 0.2749000 0.3004000 
1 1 1   12    4   46 o   5.6950   0.1691   5.5980   0.1942   5.7920   0.2768 -0.1932000 0.3382000 
1 1 1   12    4   47 o   18.340   0.1353   18.390   0.1817   18.290   0.2007 0.9966000E-01 0.2707000 
1 1 1   12    4   48 o   7.9070   0.1441   7.9550   0.1648   7.8590   0.2364 0.9658000E-01 0.2882000 
1 1 1   12    4   49 o   18.180   0.1178   18.160   0.1740   18.200   0.1588 -0.3705000E-01 0.2356000 
1 1 1   12    4   50 o   8.7270   0.1234   8.8640   0.1658   8.5900   0.1828 0.2737000 0.2468000 
1 1 1   12    4   51 o   8.8270   0.1194   8.9080   0.1584   8.7460   0.1786 0.1619000 0.2388000 
1 1 1   12    4   52 o   2.6730   0.2883   2.9990   0.3425   2.3470   0.4638 0.6520000 0.5766000 
1 1 1   12    4   53 o   19.000   0.1169   18.910   0.1643   19.100   0.1662 -0.1978000 0.2337000 
1 1 1   12    4   54 o   13.170   0.1094   13.020   0.1528   13.310   0.1567 -0.2859000 0.2188000 
1 1 1   12    4   55 o   4.8380   0.1707   4.9010   0.2419   4.7750   0.2408 0.1257000 0.3414000 
1 1 1   12    4   56 o   5.8920   0.1531   5.6930   0.2251   6.0910   0.2077 -0.3981000 0.3063000 
1 1 1   12    4   57 o   16.000   0.1137   15.920   0.1593   16.070   0.1622 -0.1502000 0.2274000 
1 1 1   12    4   58 o   3.5710   0.3166   3.5850   0.5285   3.5560   0.3486 0.2964000E-01 0.6331000 
1 1 1   12    4   59 o   12.030   0.1379   12.400   0.2195   11.650   0.1669 0.7514000 0.2758000 
1 1 1   12    4   60 o   11.340   0.1408   11.410   0.2232   11.280   0.1717 0.1300000 0.2816000 
1 1 1   12    4   61 o   4.9170   0.2008   4.7950   0.2950   5.0390   0.2725 -0.2439000 0.4016000 
1 1 1   12    4   62 o   4.2740   0.2256   4.2890   0.3219   4.2580   0.3162 0.3116000E-01 0.4513000 
1 1 1   12    4   63 o   8.8100   0.1697   8.8630   0.1994   8.7580   0.2748 0.1043000 0.3395000 
1 1 1   12    4   64 o   7.7130   0.2072   7.5900   0.2901   7.8350   0.2959 -0.2448000 0.4144000 
1 1 1   12    4   65 o   7.5030   0.1620   7.1220   0.2355   7.8830   0.2227 -0.7601000 0.3241000 
1 1 1   12    4   66 o   2.8830   0.4545   3.2360   0.4680   2.5290   0.7792 0.7065000 0.9089000 
1 1 1   12    4   67 o   9.0590   0.1876   8.9400   0.2067   9.1770   0.3132 -0.2368000 0.3752000 
1 1 1   12    4   68 o   3.4420   0.3534   2.8250   0.5637   4.0600   0.4265 -1.234000 0.7069000 
1 1 1   12    4   69 o   5.2800   0.2247   5.5620   0.2997   4.9980   0.3349 0.5646000 0.4494000 
1 1 1   12    4   70 o   2.0330   0.4680   2.2170   0.6401   1.8490   0.6829 0.3677000 0.9360000 
1 1 1   12    4   71 o   9.1170   0.1734   9.3170   0.2427   8.9170   0.2477 0.3994000 0.3468000 
1 1 1   12    4   72 o   4.9690   0.3098   4.8240   0.4822   5.1130   0.3892 -0.2892000 0.6196000 
1 1 1   12    4   73 o   1.4790   0.4582   1.7080   0.7092   1.2510   0.5802 0.4570000 0.9163000 
1 1 1   12    4   74 o   6.2240   0.2328   6.3790   0.3460   6.0690   0.3117 0.3100000 0.4657000 
1 1 1   12    4   75 o   9.3970   0.1596   9.3720   0.2222   9.4220   0.2290 -0.5037000E-01 0.3191000 
1 1 1   12    4   76 o   4.7840   0.3318   5.1110   0.4023   4.4560   0.5278 0.6547000 0.6636000 
1 1 1   12    4   77 o   2.2060   0.5423   2.1310   0.7530   2.2800   0.7805 -0.1489000 1.085000 
1 1 1   12    4   78 o   4.3230   0.3138   4.1620   0.4557   4.4840   0.4317 -0.3223000 0.6277000 
1 1 1   12    4   79 o   4.6690   0.3227   4.2980   0.5278   5.0400   0.3715 -0.7423000 0.6455000 
1 1 1   12    4   80 o   1.7230   0.4374   1.0620   0.5220   2.3830   0.7021 -1.321000 0.8748000 
1 1 1   12    4   81 o   3.9510   0.3421   4.0470   0.4829   3.8550   0.4846 0.1922000 0.6842000 
1 1 1   12    4   82 o   3.2800   0.4202   2.8910   0.6847   3.6690   0.4874 -0.7779000 0.8404000 
1 1 1   12    4   83 o   3.8460   0.3630   4.2620   0.4752   3.4290   0.5489 0.8328000 0.7260000 
1 1 1   12    4   84 o   4.6650   0.2964   4.7940   0.4240   4.5360   0.4142 0.2583000 0.5927000 
1 1 1   12    4   85 o   2.6540   0.5215   2.7410   0.8135   2.5680   0.6529 0.1726000 1.043000 
1 1 1   12    4   86 o   3.6970   0.4335   3.9040   0.6792   3.4900   0.5389 0.4133000 0.8670000 
1 1 1   12    4   87 o   7.5890   0.2056   7.6990   0.3023   7.4790   0.2786 0.2192000 0.4111000 
1 1 1   12    4   88 o   3.4910   0.4011   3.8070   0.5511   3.1750   0.5828 0.6318000 0.8021000 
1 1 1   12    4   89 o   5.9180   0.2874   6.0550   0.3582   5.7810   0.4495 0.2742000 0.5748000 
1 1 1   12    4   90 o   2.3140   0.5217   2.7810   0.6955   1.8470   0.7777 0.9341000 1.043000 
1 1 1   12    4   91 o   2.9440   0.4993   3.5280   0.5877   2.3600   0.8073 1.169000 0.9985000 
1 1 1   12    4   92 o   2.6240   0.4905   2.2730   0.7444   2.9740   0.6390 -0.7014000 0.9810000 
1 1 1   12    4   93 o   1.7510   0.4978   1.6800   0.6967   1.8220   0.7112 -0.1417000 0.9956000 
1 1 1   12    4   94 o   3.7970   0.3639   3.7310   0.5441   3.8620   0.4833 -0.1316000 0.7278000 
1 1 1   12    4   95 o   2.3500   0.5091   2.5620   0.7202   2.1370   0.7197 0.4255000 1.018000 
1 1 1   12    4   96 o   3.4060   0.4189   3.4360   0.6243   3.3770   0.5588 0.5895000E-01 0.8379000 
1 1 1   12    4   97 o   4.1010   0.3801   4.1200   0.5303   4.0820   0.5448 0.3726000E-01 0.7603000 
1 1 1   12    4   98 o   1.8860   0.5171   1.4850   0.6520   2.2870   0.8027 -0.8016000 1.034000 
1 1 1   12    4   99 o   2.7250   0.5064   3.1330   0.6691   2.3170   0.7604 0.8161000 1.013000 
1 1 1   12    4  100 f   1.8920   0.5229   1.9220   0.7396   1.8630   0.7395 0.5927000E-01 1.046000 
1 1 1   12    4  101 o   1.5880   0.4890   1.8330   0.7513   1.3430   0.6262 0.4904000 0.9780000 
1 1 1   12    4  102 o   1.5710   0.4788   1.3180   0.6456   1.8230   0.7071 -0.5042000 0.9575000 
1 1 1   12    4  103 o   2.5200   0.5328   3.1750   0.7928   1.8650   0.7119 1.311000 1.066000 
1 1 1   12    4  104 o   2.2630   0.5284   2.2730   0.7626   2.2520   0.7317 0.2174000E-01 1.057000 
1 1 1   12    4  105 o   2.4090   0.5143   2.2020   0.7545   2.6150   0.6992 -0.4130000 1.029000 
1 1 1   12    4  106 o   1.9480   0.5237   2.1320   0.7678   1.7630   0.7124 0.3692000 1.047000 
1 1 1   12    6    0 o   7.6860   0.1688   7.6860   0.1688   7.6860   0.1688 0.000000 0.000000 
1 1 1   12    6    1 o   4.3290   0.1594   4.2780   0.2230   4.3810   0.2277 -0.1034000 0.3187000 
1 1 1   12    6    2 o   6.9710   0.1232   7.0210   0.1718   6.9220   0.1765 0.9866000E-01 0.2463000 
1 1 1   12    6    3 o   16.330   0.1286   16.650   0.1834   16.010   0.1803 0.6353000 0.2572000 
1 1 1   12    6    4 o   14.720   0.1238   14.680   0.1741   14.760   0.1760 -0.8086000E-01 0.2476000 
1 1 1   12    6    5 o   7.0700   0.1669   7.1900   0.2806   6.9500   0.1809 0.2403000 0.3338000 
1 1 1   12    6    6 o   11.100   0.1483   11.220   0.2451   10.980   0.1671 0.2463000 0.2966000 
1 1 1   12    6    7 o   8.7880   0.1169   8.7210   0.1604   8.8540   0.1700 -0.1333000 0.2337000 
1 1 1   12    6    8 o   2.8290   0.2421   2.6470   0.3487   3.0110   0.3359 -0.3640000 0.4842000 
1 1 1   12    6    9 o   7.9920   0.1457   8.1440   0.1589   7.8400   0.2442 0.3033000 0.2913000 
1 1 1   12    6   10 o   7.4660   0.1487   7.5340   0.1622   7.3990   0.2493 0.1343000 0.2974000 
1 1 1   12    6   11 o   7.5780   0.1488   7.8610   0.1555   7.2960   0.2537 0.5652000 0.2975000 
1 1 1   12    6   12 o   8.7480   0.1164   8.6520   0.1552   8.8440   0.1736 -0.1924000 0.2328000 
1 1 1   12    6   13 o   2.9440   0.2438   3.1600   0.2620   2.7280   0.4113 0.4316000 0.4876000 
1 1 1   12    6   14 o   2.3580   0.3040   3.0490   0.2763   1.6670   0.5416 1.382000 0.6080000 
1 1 1   12    6   15 f   6.4420   0.1310   6.3280   0.1687   6.5560   0.2004 -0.2279000 0.2619000 
1 1 1   12    6   16 o   6.2380   0.1365   6.4020   0.1657   6.0740   0.2169 0.3279000 0.2730000 
1 1 1   12    6   17 o   13.420   0.1284   13.380   0.2022   13.450   0.1583 -0.7268000E-01 0.2568000 
1 1 1   12    6   18 o   6.1560   0.1320   5.9680   0.1828   6.3440   0.1906 -0.3762000 0.2641000 
1 1 1   12    6   19 o   1.1100   0.3245   1.1130   0.4354   1.1060   0.4812 0.6241000E-02 0.6490000 
1 1 1   12    6   20 o   9.8200   0.1094   9.9300   0.1450   9.7100   0.1638 0.2197000 0.2188000 
1 1 1   12    6   21 o   13.700   0.1322   13.670   0.1610   13.740   0.2098 -0.7631000E-01 0.2645000 
1 1 1   12    6   22 o   11.510   0.1293   11.310   0.1506   11.710   0.2103 -0.4046000 0.2587000 
1 1 1   12    6   23 o   9.5420   0.1300   9.3480   0.1371   9.7360   0.2209 -0.3880000 0.2600000 
1 1 1   12    6   24 o   12.440   0.1092   12.390   0.1449   12.490   0.1634 -0.9184000E-01 0.2184000 
1 1 1   12    6   25 o   7.9410   0.1115   7.7810   0.1355   8.1020   0.1772 -0.3205000 0.2230000 
1 1 1   12    6   26 o   10.110   0.1260   9.9540   0.1372   10.270   0.2114 -0.3148000 0.2521000 
1 1 1   12    6   27 o   6.8880   0.1431   7.1090   0.1366   6.6660   0.2515 0.4440000 0.2862000 
1 1 1   12    6   28 o   10.560   0.1268   10.580   0.1375   10.530   0.2131 0.4535000E-01 0.2536000 
1 1 1   12    6   29 o   2.3450   0.3435   2.8310   0.2358   1.8590   0.6452 0.9724000 0.6869000 
1 1 1   12    6   30 o   14.200   0.1324   14.360   0.1533   14.040   0.2160 0.3227000 0.2649000 
1 1 1   12    6   31 o   9.4540   0.1382   9.6820   0.1365   9.2260   0.2404 0.4563000 0.2764000 
1 1 1   12    6   32 o   1.6390   0.3660   0.8446   0.3810   2.4330   0.6250 -1.588000 0.7319000 
1 1 1   12    6   33 o   14.700   0.1359   14.730   0.1602   14.670   0.2196 0.5654000E-01 0.2718000 
1 1 1   12    6   34 o   8.0700   0.1457   7.8980   0.1536   8.2410   0.2476 -0.3429000 0.2914000 
1 1 1   12    6   35 o   2.5400   0.3703   2.6140   0.3985   2.4660   0.6242 0.1484000 0.7406000 
1 1 1   12    6   36 o   18.290   0.1478   18.190   0.1811   18.400   0.2335 -0.2041000 0.2955000 
1 1 1   12    6   37 o   23.170   0.1784   23.310   0.2059   23.030   0.2914 0.2857000 0.3568000 
1 1 1   12    6   38 o   2.8000   0.4316   2.5740   0.4493   3.0270   0.7370 -0.4526000 0.8631000 
1 1 1   12    6   39 o   9.5420   0.1424   9.2500   0.1770   9.8340   0.2232 -0.5841000 0.2849000 
1 1 1   12    6   40 o   9.3770   0.3415   10.250   0.1285   8.4990   0.6708 1.755000 0.6830000 
1 1 1   12    6   41 o   14.920   0.1403   14.690   0.1255   15.150   0.2509 -0.4572000 0.2806000 
1 1 1   12    6   42 o   11.360   0.1252   11.270   0.1337   11.440   0.2118 -0.1670000 0.2505000 
1 1 1   12    6   43 o   10.740   0.1255   10.470   0.1320   11.010   0.2135 -0.5390000 0.2510000 
1 1 1   12    6   44 o   2.1210   0.3828   1.7370   0.4207   2.5050   0.6396 -0.7674000 0.7656000 
1 1 1   12    6   45 o   11.190   0.1342   11.140   0.1621   11.240   0.2139 -0.9574000E-01 0.2684000 
1 1 1   12    6   46 o   21.660   0.1473   21.790   0.1961   21.530   0.2198 0.2631000 0.2946000 
1 1 1   12    6   47 o   4.2420   0.2171   3.9810   0.2260   4.5020   0.3708 -0.5212000 0.4342000 
1 1 1   12    6   48 o   12.720   0.1631   12.910   0.1458   12.530   0.2917 0.3804000 0.3261000 
1 1 1   12    6   49 o   2.5290   0.4533   2.3720   0.3897   2.6860   0.8186 -0.3146000 0.9066000 
1 1 1   12    6   50 o   7.5310   0.1586   7.4220   0.1626   7.6410   0.2722 -0.2193000 0.3171000 
1 1 1   12    6   51 o   5.9530   0.1877   5.9810   0.1844   5.9250   0.3271 0.5595000E-01 0.3755000 
1 1 1   12    6   52 o   10.840   0.1379   10.870   0.1523   10.820   0.2300 0.4799000E-01 0.2758000 
1 1 1   12    6   53 o   9.3740   0.1474   9.5220   0.1639   9.2260   0.2451 0.2963000 0.2948000 
1 1 1   12    6   54 o   9.2900   0.1529   9.1960   0.1755   9.3840   0.2503 -0.1881000 0.3057000 
1 1 1   12    6   55 o   4.0810   0.2895   4.1420   0.3081   4.0200   0.4903 0.1221000 0.5791000 
1 1 1   12    6   56 o   8.7810   0.1642   8.7970   0.1765   8.7650   0.2770 0.3204000E-01 0.3284000 
1 1 1   12    6   57 o   11.010   0.1530   10.800   0.1654   11.220   0.2574 -0.4221000 0.3060000 
1 1 1   12    6   58 f   8.5290   0.2039   8.1710   0.2909   8.8870   0.2858 -0.7161000 0.4077000 
1 1 1   12    6   59 o   14.040   0.1636   14.000   0.2347   14.090   0.2281 -0.9319000E-01 0.3273000 
1 1 1   12    6   60 o   11.140   0.1791   11.150   0.2553   11.130   0.2512 0.2150000E-01 0.3582000 
1 1 1   12    6   61 o   4.9980   0.3177   5.5390   0.4244   4.4560   0.4728 1.083000 0.6353000 
1 1 1   12    6   62 o   10.430   0.1654   10.160   0.2024   10.700   0.2617 -0.5441000 0.3309000 
1 1 1   12    6   63 o   5.5990   0.2545   5.5030   0.3096   5.6960   0.4040 -0.1925000 0.5090000 
1 1 1   12    6   64 o   3.8290   0.3661   3.8100   0.4498   3.8480   0.5779 -0.3750000E-01 0.7323000 
1 1 1   12    6   65 o   15.600   0.1538   15.710   0.1992   15.500   0.2344 0.2138000 0.3076000 
1 1 1   12    6   66 o   4.9970   0.2878   4.4740   0.3600   5.5190   0.4492 -1.045000 0.5757000 
1 1 1   12    6   67 o   12.960   0.1569   12.910   0.1833   13.020   0.2548 -0.1090000 0.3139000 
1 1 1   12    6   68 o   7.9070   0.1987   7.6160   0.2471   8.1970   0.3113 -0.5803000 0.3974000 
1 1 1   12    6   69 o   7.8650   0.2037   7.7650   0.2722   7.9650   0.3032 -0.2001000 0.4074000 
1 1 1   12    6   70 o   2.0630   0.4799   2.7000   0.7040   1.4270   0.6524 1.272000 0.9598000 
1 1 1   12    6   71 o   10.420   0.1663   10.450   0.2401   10.400   0.2302 0.4412000E-01 0.3326000 
1 1 1   12    6   72 o   4.5710   0.3003   4.7630   0.3937   4.3790   0.4536 0.3848000 0.6007000 
1 1 1   12    6   73 o   5.7070   0.2493   5.9580   0.3313   5.4570   0.3727 0.5008000 0.4986000 
1 1 1   12    6   74 o   3.7120   0.4285   4.1220   0.5228   3.3020   0.6792 0.8198000 0.8571000 
1 1 1   12    6   75 o   3.7720   0.4030   3.5620   0.5859   3.9820   0.5535 -0.4200000 0.8060000 
1 1 1   12    6   76 o   2.0610   0.5037   1.7950   0.6912   2.3270   0.7328 -0.5319000 1.007000 
1 1 1   12    6   77 o   3.9280   0.3638   4.0500   0.4697   3.8060   0.5558 0.2434000 0.7277000 
1 1 1   12    6   78 o   1.7360   0.4764   2.0700   0.7110   1.4010   0.6343 0.6696000 0.9528000 
1 1 1   12    6   79 o   4.5080   0.3230   3.9760   0.4772   5.0400   0.4354 -1.064000 0.6459000 
1 1 1   12    6   80 o   1.7880   0.5057   1.5370   0.6618   2.0390   0.7650 -0.5024000 1.011000 
1 1 1   12    6   81 f   6.7050   0.2300   6.8430   0.3312   6.5670   0.3193 0.2758000 0.4601000 
1 1 1   12    6   82 f   2.6580   0.4992   2.1370   0.7692   3.1780   0.6366 -1.041000 0.9985000 
1 1 1   12    6   83 o   3.2180   0.4387   3.5820   0.5665   2.8540   0.6699 0.7271000 0.8773000 
1 1 1   12    6   84 o   4.3400   0.3427   5.0740   0.4033   3.6050   0.5542 1.469000 0.6854000 
1 1 1   12    6   85 f   2.0510   0.5483   1.8200   0.7819   2.2810   0.7690 -0.4611000 1.097000 
1 1 1   12    6   86 o   1.8780   0.5272   1.7520   0.7625   2.0050   0.7282 -0.2532000 1.054000 
1 1 1   12    6   87 o   2.1120   0.5526   2.5060   0.8651   1.7180   0.6878 0.7877000 1.105000 
1 1 1   12    6   88 o   6.5190   0.2299   6.7230   0.3277   6.3160   0.3227 0.4069000 0.4599000 
1 1 1   12    6   89 o   4.8660   0.2902   4.9240   0.4206   4.8080   0.3998 0.1159000 0.5803000 
1 1 1   12    6   90 o   1.9680   0.5351   2.0500   0.7432   1.8870   0.7701 0.1627000 1.070000 
1 1 1   12    6   91 o   2.9260   0.5548   2.5020   0.7304   3.3490   0.8352 -0.8474000 1.110000 
1 1 1   12    6   92 o   4.3190   0.3543   4.2200   0.4926   4.4180   0.5095 -0.1982000 0.7087000 
1 1 1   12    6   93 f   7.0200   0.2343   7.5690   0.2804   6.4710   0.3754 1.098000 0.4685000 
1 1 1   12    6   94 o   7.1770   0.2212   7.4570   0.3260   6.8970   0.2991 0.5598000 0.4424000 
1 1 1   12    6   95 o   2.4670   0.5223   2.9240   0.7342   2.0100   0.7430 0.9141000 1.045000 
1 1 1   12    6   96 o   1.7930   0.4977   1.4390   0.6546   2.1480   0.7500 -0.7088000 0.9955000 
1 1 1   12    6   97 o   2.6390   0.5031   2.2330   0.7871   3.0460   0.6269 -0.8136000 1.006000 
1 1 1   12    6   98 o   2.1880   0.5468   2.3810   0.7903   1.9950   0.7558 0.3859000 1.094000 
1 1 1   12    6   99 o   4.2800   0.3561   4.9690   0.4106   3.5910   0.5819 1.379000 0.7122000 
1 1 1   12    6  100 o   2.5440   0.5039   3.0040   0.6959   2.0840   0.7290 0.9201000 1.008000 
1 1 1   12    6  101 f   1.8480   0.5062   2.1730   0.7662   1.5230   0.6618 0.6493000 1.012000 
1 1 1   12    6  102 o   5.0390   0.2911   5.1510   0.4224   4.9270   0.4006 0.2233000 0.5822000 
1 1 1   12    6  103 o   2.3250   0.5279   2.2620   0.7691   2.3880   0.7234 -0.1267000 1.056000 
1 1 1   12    6  104 o   1.6150   0.4845   1.6850   0.7117   1.5450   0.6577 0.1395000 0.9691000 
1 1 1   12    8    0 o   6.8270   0.2116   6.8270   0.2116   6.8270   0.2116 0.000000 0.000000 
1 1 1   12    8    1 f   8.3960   0.1348   8.2190   0.1917   8.5730   0.1897 -0.3548000 0.2697000 
1 1 1   12    8    2 o   7.3090   0.1467   7.1600   0.2075   7.4590   0.2075 -0.2985000 0.2934000 
1 1 1   12    8    3 o   18.960   0.1490   18.830   0.2090   19.090   0.2124 -0.2639000 0.2980000 
1 1 1   12    8    4 o   7.1240   0.1484   7.1760   0.2041   7.0710   0.2154 0.1048000 0.2967000 
1 1 1   12    8    5 o   3.9330   0.2155   3.7970   0.3086   4.0690   0.3008 -0.2724000 0.4310000 
1 1 1   12    8    6 o   8.5830   0.1372   8.4910   0.1883   8.6740   0.1997 -0.1827000 0.2744000 
1 1 1   12    8    7 o   6.3430   0.1531   6.1390   0.2117   6.5480   0.2212 -0.4090000 0.3062000 
1 1 1   12    8    8 o   2.5690   0.3370   3.2460   0.3617   1.8930   0.5687 1.353000 0.6740000 
1 1 1   12    8    9 o   15.250   0.1381   15.280   0.1897   15.210   0.2008 0.6983000E-01 0.2762000 
1 1 1   12    8   10 o   5.5940   0.1695   5.7520   0.2197   5.4360   0.2582 0.3162000 0.3390000 
1 1 1   12    8   11 o   11.360   0.1763   11.440   0.2924   11.280   0.1970 0.1570000 0.3526000 
1 1 1   12    8   12 o   12.780   0.1774   12.570   0.2959   12.990   0.1957 -0.4284000 0.3547000 
1 1 1   12    8   13 o   8.0410   0.1722   8.2590   0.2671   7.8230   0.2173 0.4363000 0.3443000 
1 1 1   12    8   14 o   2.5570   0.3956   2.3260   0.6192   2.7870   0.4925 -0.4608000 0.7912000 
1 1 1   12    8   15 o   9.4270   0.1404   9.2390   0.1920   9.6160   0.2050 -0.3768000 0.2809000 
1 1 1   12    8   16 o   6.1230   0.1935   6.1170   0.2244   6.1290   0.3152 -0.1246000E-01 0.3869000 
1 1 1   12    8   17 o   8.0040   0.1731   7.7880   0.2003   8.2200   0.2824 -0.4314000 0.3462000 
1 1 1   12    8   18 o   13.030   0.1898   13.030   0.1898  ?   ?       ?      ? 
1 1 1   12    8   19 o   5.0580   0.2632   5.0580   0.2632  ?   ?       ?      ? 
1 1 1   12    8   20 o   8.9550   0.1493   9.0160   0.1954   8.8950   0.2259 0.1205000 0.2987000 
1 1 1   12    8   21 o   9.3320   0.1410   9.0840   0.1829   9.5810   0.2146 -0.4966000 0.2820000 
1 1 1   12    8   22 o   8.8720   0.1442   8.9750   0.1856   8.7680   0.2208 0.2076000 0.2884000 
1 1 1   12    8   23 o   3.3010   0.2935   3.2120   0.3908   3.3900   0.4381 -0.1776000 0.5871000 
1 1 1   12    8   24 o   17.510   0.1438   17.260   0.1874   17.770   0.2183 -0.5085000 0.2877000 
1 1 1   12    8   25 o   7.0850   0.1630   6.9070   0.2146   7.2640   0.2453 -0.3568000 0.3259000 
1 1 1   12    8   26 o   10.430   0.1650   10.370   0.1826   10.500   0.2750 -0.1282000 0.3301000 
1 1 1   12    8   27 o   2.1510   0.4215   2.4870   0.5349   1.8160   0.6515 0.6700000 0.8430000 
1 1 1   12    8   28 o   9.6370   0.1518   9.8840   0.1922   9.3910   0.2349 0.4929000 0.3035000 
1 1 1   12    8   29 f   15.720   0.1491   15.640   0.1890   15.800   0.2306 -0.1572000 0.2981000 
1 1 1   12    8   30 o   9.2910   0.1559   9.3730   0.1970   9.2090   0.2417 0.1646000 0.3118000 
1 1 1   12    8   31 o   19.110   0.1565   19.010   0.1987   19.210   0.2419 -0.1958000 0.3130000 
1 1 1   12    8   32 o   7.9630   0.1690   7.9530   0.2191   7.9730   0.2574 -0.1959000E-01 0.3380000 
1 1 1   12    8   33 o   6.3530   0.1952   6.8330   0.2435   5.8740   0.3053 0.9583000 0.3905000 
1 1 1   12    8   34 o   10.190   0.1820   9.7920   0.2070   10.580   0.2994 -0.7863000 0.3640000 
1 1 1   12    8   35 o   19.450   0.1892   19.520   0.2069   19.370   0.3168 0.1502000 0.3784000 
1 1 1   12    8   36 o   20.350   0.1948   20.480   0.2078   20.220   0.3297 0.2587000 0.3897000 
1 1 1   12    8   37 o   6.4470   0.2121   6.7340   0.2624   6.1590   0.3332 0.5758000 0.4241000 
1 1 1   12    8   38 o   18.890   0.1776   19.360   0.2608   18.420   0.2410 0.9445000 0.3551000 
1 1 1   12    8   39 o   9.7840   0.1887   9.4090   0.2884   10.160   0.2433 -0.7484000 0.3773000 
1 1 1   12    8   40 o   7.1950   0.2039   7.5080   0.2691   6.8820   0.3064 0.6262000 0.4078000 
1 1 1   12    8   41 o   1.1530   0.4015   1.0610   0.5277   1.2450   0.6053 -0.1840000 0.8030000 
1 1 1   12    8   42 f   5.0670   0.3199   5.1030   0.4828   5.0300   0.4198 0.7312000E-01 0.6398000 
1 1 1   12    8   43 o   16.200   0.1378   16.230   0.1639   16.180   0.2216 0.4703000E-01 0.2756000 
1 1 1   12    8   44 o   16.550   0.1458   16.350   0.1901   16.760   0.2210 -0.4033000 0.2915000 
1 1 1   12    8   45 o   6.2000   0.2550   5.6070   0.2648   6.7920   0.4360 -1.185000 0.5101000 
1 1 1   12    8   46 o   19.330   0.1815   19.480   0.1998   19.190   0.3031 0.2912000 0.3630000 
1 1 1   12    8   47 o   6.0210   0.2844   5.9560   0.2494   6.0860   0.5111 -0.1292000 0.5687000 
1 1 1   12    8   48 o   1.9090   0.4312   2.2700   0.5501   1.5480   0.6641 0.7227000 0.8623000 
1 1 1   12    8   49 o   8.9000   0.1644   8.8720   0.2012   8.9290   0.2600 -0.5747000E-01 0.3287000 
1 1 1   12    8   50 o   13.750   0.1512   13.750   0.1950   13.750   0.2311 0.3429000E-02 0.3024000 
1 1 1   12    8   51 o   12.490   0.1526   12.400   0.1927   12.580   0.2366 -0.1855000 0.3052000 
1 1 1   12    8   52 o   4.8070   0.2522   4.7350   0.2927   4.8780   0.4108 -0.1426000 0.5044000 
1 1 1   12    8   53 o   5.7850   0.2330   5.8830   0.2575   5.6860   0.3884 0.1975000 0.4659000 
1 1 1   12    8   54 o   11.260   0.1993   11.410   0.3104   11.100   0.2501 0.3128000 0.3986000 
1 1 1   12    8   55 o   9.2090   0.2290   9.2940   0.3554   9.1250   0.2888 0.1689000 0.4580000 
1 1 1   12    8   56 o   4.7530   0.4061   4.3680   0.6812   5.1370   0.4425 -0.7686000 0.8123000 
1 1 1   12    8   57 o   14.390   0.1931   14.490   0.3012   14.280   0.2416 0.2158000 0.3861000 
1 1 1   12    8   58 o   4.3690   0.4173   3.9530   0.6755   4.7860   0.4900 -0.8327000 0.8345000 
1 1 1   12    8   59 o   6.7410   0.2181   6.7890   0.2309   6.6930   0.3700 0.9599000E-01 0.4362000 
1 1 1   12    8   60 o   9.2780   0.1805   9.4930   0.1996   9.0640   0.3007 0.4291000 0.3610000 
1 1 1   12    8   61 o   18.310   0.1514   18.190   0.1865   18.430   0.2385 -0.2396000 0.3027000 
1 1 1   12    8   62 o   4.8840   0.2835   5.1160   0.3004   4.6520   0.4808 0.4643000 0.5669000 
1 1 1   12    8   63 o   11.600   0.1639   11.580   0.1911   11.620   0.2664 -0.3983000E-01 0.3278000 
1 1 1   12    8   64 o   8.4260   0.1928   8.0740   0.2315   8.7780   0.3083 -0.7035000 0.3855000 
1 1 1   12    8   65 o   5.0190   0.3272   5.2730   0.3268   4.7640   0.5670 0.5092000 0.6545000 
1 1 1   12    8   66 o   5.6320   0.3698   6.1510   0.3000   5.1140   0.6759 1.037000 0.7395000 
1 1 1   12    8   67 o   2.2010   0.5819   2.0300   0.7124   2.3720   0.9202 -0.3421000 1.164000 
1 1 1   12    8   68 o   3.1510   0.4943   3.6960   0.5197   2.6070   0.8410 1.089000 0.9887000 
1 1 1   12    8   69 f   5.1530   0.3296   5.2000   0.3587   5.1070   0.5530 0.9243000E-01 0.6592000 
1 1 1   12    8   70 o   9.2930   0.1936   9.1100   0.2315   9.4760   0.3103 -0.3662000 0.3871000 
1 1 1   12    8   71 o   4.6130   0.4943   4.7470   0.4169   4.4800   0.8965 0.2669000 0.9887000 
1 1 1   12    8   72 o   7.7620   0.2965   7.8390   0.2864   7.6850   0.5193 0.1533000 0.5931000 
1 1 1   12    8   73 o   8.6760   0.2674   8.3870   0.2548   8.9650   0.4703 -0.5784000 0.5348000 
1 1 1   12    8   74 o   8.9410   0.2067   9.3050   0.2448   8.5780   0.3333 0.7269000 0.4135000 
1 1 1   12    8   75 o   12.190   0.1893   12.330   0.2136   12.050   0.3126 0.2762000 0.3786000 
1 1 1   12    8   76 o   10.770   0.1892   11.000   0.2263   10.530   0.3034 0.4611000 0.3785000 
1 1 1   12    8   77 f   3.3170   0.4912   4.0930   0.4758   2.5420   0.8595 1.551000 0.9824000 
1 1 1   12    8   78 f   4.0490   0.3964   3.7960   0.5243   4.3020   0.5947 -0.5056000 0.7928000 
1 1 1   12    8   79 o   4.6000   0.3544   4.4380   0.4419   4.7620   0.5541 -0.3232000 0.7087000 
1 1 1   12    8   80 o   3.9830   0.4217   3.9710   0.4879   3.9940   0.6880 -0.2303000E-01 0.8434000 
1 1 1   12    8   81 o   5.8230   0.3155   5.6850   0.3672   5.9620   0.5131 -0.2767000 0.6309000 
1 1 1   12    8   82 o   9.5130   0.2243   9.6800   0.2424   9.3460   0.3774 0.3332000 0.4486000 
1 1 1   12    8   83 o   5.5910   0.3188   5.5480   0.3841   5.6340   0.5089 -0.8623000E-01 0.6376000 
1 1 1   12    8   84 o   2.5650   0.6379   2.0230   0.9495   3.1060   0.8521 -1.083000 1.276000 
1 1 1   12    8   85 o   2.2510   0.6324   2.2290   0.9248   2.2730   0.8627 -0.4487000E-01 1.265000 
1 1 1   12    8   86 o   2.1510   0.5258   1.5200   0.7026   2.7810   0.7825 -1.261000 1.052000 
1 1 1   12    8   87 f   1.7350   0.5150   1.7310   0.7036   1.7390   0.7521 -0.8433000E-02 1.030000 
1 1 1   12    8   88 o   5.4540   0.3114   5.6860   0.3791   5.2220   0.4941 0.4638000 0.6228000 
1 1 1   12    8   89 o   1.9720   0.5568   1.8940   0.7665   2.0510   0.8079 -0.1574000 1.114000 
1 1 1   12    8   90 o   3.8340   0.4959   4.5260   0.5664   3.1420   0.8143 1.384000 0.9919000 
1 1 1   12    8   91 o   3.3130   0.5009   3.5220   0.6137   3.1040   0.7918 0.4182000 1.002000 
1 1 1   12    8   92 o   5.8840   0.2965   6.0220   0.3887   5.7450   0.4480 0.2770000 0.5931000 
1 1 1   12    8   93 o   2.2750   0.5554   1.4420   0.6573   3.1080   0.8954 -1.667000 1.111000 
1 1 1   12    8   94 o   1.6260   0.4898   1.8220   0.7285   1.4300   0.6550 0.3916000 0.9796000 
1 1 1   12    8   95 o   1.6090   0.4804   1.4710   0.6589   1.7470   0.6994 -0.2752000 0.9609000 
1 1 1   12    8   96 o   1.1970   0.4048   1.1860   0.5657   1.2070   0.5790 -0.2065000E-01 0.8095000 
1 1 1   12    8   97 o   3.9360   0.3802   4.2580   0.4599   3.6150   0.6055 0.6433000 0.7604000 
1 1 1   12    8   98 o   2.2280   0.4868   3.0190   0.7079   1.4360   0.6685 1.583000 0.9736000 
1 1 1   12    8   99 o   1.4100   0.4533   1.4710   0.6662   1.3490   0.6148 0.1225000 0.9065000 
1 1 1   12    8  100 o   1.6250   0.4819   1.6780   0.6970   1.5720   0.6656 0.1060000 0.9638000 
1 1 1   12    8  101 o   2.1250   0.5158   1.9630   0.7406   2.2860   0.7182 -0.3231000 1.032000 
1 1 1   12    8  102 o   2.1730   0.5139   2.4070   0.7458   1.9390   0.7071 0.4680000 1.028000 
1 1 1   12   10    0 o   6.7590   0.2626   6.7590   0.2626   6.7590   0.2626 0.000000 0.000000 
1 1 1   12   10    1 o   15.310   0.1569   15.390   0.2240   15.230   0.2197 0.1626000 0.3138000 
1 1 1   12   10    2 o   18.330   0.1622   18.170   0.2265   18.490   0.2322 -0.3227000 0.3244000 
1 1 1   12   10    3 o   12.520   0.1525   12.360   0.2152   12.680   0.2161 -0.3193000 0.3050000 
1 1 1   12   10    4 o   7.1290   0.1846   6.7000   0.2732   7.5590   0.2483 -0.8592000 0.3692000 
1 1 1   12   10    5 o   9.8400   0.1578   9.9450   0.2182   9.7340   0.2281 0.2106000 0.3157000 
1 1 1   12   10    6 o   12.290   0.1526   12.270   0.2142   12.300   0.2174 -0.2317000E-01 0.3052000 
1 1 1   12   10    7 o   13.550   0.1745   13.490   0.2743   13.600   0.2157 -0.1157000 0.3490000 
1 1 1   12   10    8 o   9.2880   0.1840   9.2520   0.2786   9.3240   0.2405 -0.7144000E-01 0.3681000 
1 1 1   12   10    9 o   12.540   0.1795   12.710   0.2818   12.370   0.2223 0.3389000 0.3589000 
1 1 1   12   10   10 o   12.300   0.1558   11.900   0.2190   12.700   0.2217 -0.8012000 0.3117000 
1 1 1   12   10   11 o   15.490   0.1593   15.520   0.2230   15.470   0.2276 0.4388000E-01 0.3186000 
1 1 1   12   10   12 o   16.860   0.2140   16.900   0.2256   16.830   0.3636 0.6980000E-01 0.4279000 
1 1 1   12   10   13 o   8.7030   0.2560   8.3310   0.2574   9.0750   0.4425 -0.7447000 0.5119000 
1 1 1   12   10   14 o   10.590   0.2388   10.840   0.2245   10.340   0.4215 0.4996000 0.4775000 
1 1 1   12   10   15 o   7.9410   0.1784   7.7740   0.2525   8.1080   0.2521 -0.3337000 0.3569000 
1 1 1   12   10   16 o   5.3900   0.2363   5.5500   0.3214   5.2290   0.3464 0.3217000 0.4726000 
1 1 1   12   10   17 o   8.4030   0.1756   8.8240   0.2463   7.9820   0.2504 0.8411000 0.3513000 
1 1 1   12   10   18 o   9.3590   0.1732   9.2690   0.2439   9.4480   0.2460 -0.1788000 0.3464000 
1 1 1   12   10   19 o   7.5060   0.1966   7.5750   0.2761   7.4380   0.2800 0.1371000 0.3932000 
1 1 1   12   10   20 o   15.270   0.1562   15.440   0.2109   15.090   0.2305 0.3540000 0.3124000 
1 1 1   12   10   21 o   15.180   0.1589   15.150   0.2119   15.210   0.2368 -0.6325000E-01 0.3178000 
1 1 1   12   10   22 o   15.570   0.1920   15.490   0.2995   15.650   0.2402 -0.1577000 0.3839000 
1 1 1   12   10   23 o   14.000   0.1891   14.100   0.2996   13.900   0.2309 0.1963000 0.3782000 
1 1 1   12   10   24 o   11.880   0.1898   12.170   0.2956   11.590   0.2382 0.5734000 0.3797000 
1 1 1   12   10   25 o   15.910   0.1874   16.080   0.2921   15.730   0.2348 0.3551000 0.3747000 
1 1 1   12   10   26 o   17.190   0.2089   17.470   0.2853   16.920   0.3051 0.5534000 0.4177000 
1 1 1   12   10   27 o   16.360   0.1844   16.330   0.2167   16.380   0.2985 -0.5630000E-01 0.3689000 
1 1 1   12   10   28 o   25.890   0.2241   26.050   0.2468   25.720   0.3741 0.3296000 0.4482000 
1 1 1   12   10   29 o   21.780   0.2037   21.840   0.2297   21.730   0.3366 0.1184000 0.4075000 
1 1 1   12   10   30 o   9.2630   0.1969   9.6140   0.2413   8.9110   0.3113 0.7026000 0.3938000 
1 1 1   12   10   31 o   11.560   0.1859   11.850   0.2303   11.260   0.2918 0.5903000 0.3718000 
1 1 1   12   10   32 o   7.5670   0.2366   7.5720   0.2964   7.5620   0.3689 0.1040000E-01 0.4732000 
1 1 1   12   10   33 o   12.270   0.1921   12.040   0.2338   12.490   0.3048 -0.4509000 0.3842000 
1 1 1   12   10   34 o   7.9150   0.2219   7.7310   0.2898   8.0990   0.3361 -0.3675000 0.4438000 
1 1 1   12   10   35 o   14.320   0.1883   14.440   0.2261   14.200   0.3011 0.2448000 0.3766000 
1 1 1   12   10   36 o   13.480   0.1690   13.750   0.2329   13.210   0.2451 0.5424000 0.3381000 
1 1 1   12   10   37 o   4.2470   0.3939   4.5970   0.6173   3.8970   0.4896 0.7002000 0.7879000 
1 1 1   12   10   38 o   1.7550   0.4966   1.4380   0.6829   2.0730   0.7212 -0.6350000 0.9932000 
1 1 1   12   10   39 o   5.6790   0.2633   5.5880   0.3888   5.7690   0.3551 -0.1805000 0.5266000 
1 1 1   12   10   40 o   7.2590   0.2267   7.3350   0.3363   7.1840   0.3042 0.1510000 0.4534000 
1 1 1   12   10   41 f   16.060   0.2034   15.940   0.2404   16.190   0.3281 -0.2500000 0.4067000 
1 1 1   12   10   42 o   8.7800   0.2956   8.7490   0.4103   8.8110   0.4256 -0.6218000E-01 0.5911000 
1 1 1   12   10   43 o   8.2120   0.3197   8.0320   0.4343   8.3920   0.4693 -0.3603000 0.6394000 
1 1 1   12   10   44 o   12.960   0.2227   13.070   0.2534   12.850   0.3662 0.2215000 0.4453000 
1 1 1   12   10   45 o   11.620   0.2354   11.850   0.2685   11.390   0.3866 0.4649000 0.4707000 
1 1 1   12   10   46 f   4.6800   0.4006   4.5300   0.6560   4.8300   0.4601 -0.3003000 0.8012000 
1 1 1   12   10   47 o   8.1080   0.2863   8.4550   0.4816   7.7620   0.3098 0.6933000 0.5726000 
1 1 1   12   10   48 o   5.5990   0.3443   5.6360   0.5620   5.5630   0.3978 0.7298000E-01 0.6886000 
1 1 1   12   10   49 o   15.320   0.1994   15.270   0.3184   15.380   0.2402 -0.1165000 0.3988000 
1 1 1   12   10   50 o   3.1660   0.6612   2.6800   1.1680   3.6520   0.6195 -0.9716000 1.322000 
1 1 1   12   10   51 o   2.3740   0.5200   1.9310   0.7077   2.8180   0.7622 -0.8875000 1.040000 
1 1 1   12   10   52 o   9.2890   0.1952   9.5970   0.2542   8.9800   0.2961 0.6172000 0.3903000 
1 1 1   12   10   53 o   2.4570   0.5138   1.7580   0.7122   3.1560   0.7407 -1.398000 1.028000 
1 1 1   12   10   54 o   5.8880   0.3684   5.4800   0.6134   6.2950   0.4082 -0.8148000 0.7369000 
1 1 1   12   10   55 o   2.9360   0.5163   2.7230   0.7082   3.1500   0.7515 -0.4266000 1.033000 
1 1 1   12   10   56 o   5.6610   0.2877   5.8670   0.3525   5.4550   0.4549 0.4120000 0.5755000 
1 1 1   12   10   57 o   2.1180   0.5332   1.7400   0.7104   2.4960   0.7953 -0.7560000 1.066000 
1 1 1   12   10   58 o   2.2630   0.5255   2.6640   0.7284   1.8630   0.7577 0.8011000 1.051000 
1 1 1   12   10   59 o   4.1190   0.3987   4.0580   0.4984   4.1790   0.6226 -0.1209000 0.7975000 
1 1 1   12   10   60 o   7.4830   0.2418   7.1210   0.3154   7.8450   0.3666 -0.7248000 0.4836000 
1 1 1   12   10   61 o   9.9290   0.2112   10.170   0.2602   9.6880   0.3328 0.4818000 0.4225000 
1 1 1   12   10   62 o   6.3400   0.3285   6.6040   0.3344   6.0760   0.5656 0.5285000 0.6571000 
1 1 1   12   10   63 o   6.1210   0.3456   6.0840   0.3594   6.1570   0.5904 -0.7251000E-01 0.6912000 
1 1 1   12   10   64 o   13.660   0.1921   13.770   0.2592   13.560   0.2836 0.2129000 0.3842000 
1 1 1   12   10   65 o   11.990   0.1994   11.790   0.2703   12.190   0.2932 -0.3942000 0.3988000 
1 1 1   12   10   66 o   8.4000   0.2308   8.5970   0.2801   8.2030   0.3669 0.3937000 0.4616000 
1 1 1   12   10   67 f   9.4240   0.2129   9.5350   0.2639   9.3130   0.3341 0.2211000 0.4258000 
1 1 1   12   10   68 o   1.8410   0.5534   1.8880   0.7285   1.7950   0.8332 0.9302000E-01 1.107000 
1 1 1   12   10   69 o   6.0280   0.3978   6.2340   0.3494   5.8210   0.7148 0.4123000 0.7956000 
1 1 1   12   10   70 o   7.9650   0.2411   8.4170   0.2868   7.5120   0.3877 0.9047000 0.4823000 
1 1 1   12   10   71 o   1.6990   0.5017   1.9890   0.7490   1.4100   0.6675 0.5789000 1.003000 
1 1 1   12   10   72 o   10.250   0.2040   10.410   0.2548   10.090   0.3187 0.3165000 0.4080000 
1 1 1   12   10   73 o   8.2980   0.2410   7.7990   0.3064   8.7970   0.3720 -0.9985000 0.4819000 
1 1 1   12   10   74 o   7.6540   0.2597   7.8110   0.2912   7.4980   0.4301 0.3131000 0.5194000 
1 1 1   12   10   75 o   6.7610   0.2971   7.4570   0.2992   6.0640   0.5133 1.394000 0.5941000 
1 1 1   12   10   76 o   4.0700   0.4268   4.3450   0.4911   3.7960   0.6982 0.5498000 0.8536000 
1 1 1   12   10   77 f   3.7160   0.4678   4.0830   0.4984   3.3490   0.7919 0.7334000 0.9357000 
1 1 1   12   10   78 o   1.7120   0.5111   1.8180   0.7205   1.6070   0.7250 0.2104000 1.022000 
1 1 1   12   10   79 o   6.9950   0.2614   7.5580   0.3250   6.4320   0.4095 1.125000 0.5227000 
1 1 1   12   10   80 o   4.5730   0.3782   4.7170   0.4763   4.4300   0.5875 0.2875000 0.7564000 
1 1 1   12   10   81 o   1.5180   0.4856   1.4910   0.6681   1.5460   0.7049 -0.5543000E-01 0.9712000 
1 1 1   12   10   82 o   1.7170   0.5350   1.9600   0.8206   1.4730   0.6868 0.4877000 1.070000 
1 1 1   12   10   83 o   4.6360   0.4254   4.5900   0.6564   4.6830   0.5411 -0.9302000E-01 0.8507000 
1 1 1   12   10   84 o   1.5730   0.4937   1.3450   0.6157   1.8010   0.7719 -0.4559000 0.9874000 
1 1 1   12   10   85 o   3.9960   0.4468   3.6120   0.5361   4.3790   0.7148 -0.7675000 0.8935000 
1 1 1   12   10   86 o   3.5910   0.4610   3.2890   0.5953   3.8920   0.7040 -0.6030000 0.9219000 
1 1 1   12   10   87 o   4.7300   0.3785   5.1070   0.4148   4.3530   0.6333 0.7540000 0.7570000 
1 1 1   12   10   88 o   2.2430   0.5493   2.1330   0.7290   2.3530   0.8220 -0.2203000 1.099000 
1 1 1   12   10   89 o   3.0590   0.5013   3.6920   0.5460   2.4250   0.8410 1.267000 1.003000 
1 1 1   12   10   90 o   1.9540   0.5711   1.7050   0.7010   2.2030   0.9019 -0.4978000 1.142000 
1 1 1   12   10   91 o   2.3700   0.5824   1.8380   0.7048   2.9010   0.9274 -1.063000 1.165000 
1 1 1   12   10   92 o   3.4620   0.5333   3.5810   0.5359   3.3430   0.9222 0.2377000 1.067000 
1 1 1   12   10   93 o   2.1890   0.5919   2.0690   0.7191   2.3080   0.9403 -0.2397000 1.184000 
1 1 1   12   10   94 o   2.5180   0.5609   2.7890   0.6753   2.2470   0.8959 0.5416000 1.122000 
1 1 1   12   10   95 o   3.3610   0.4998   3.6450   0.5870   3.0770   0.8091 0.5686000 0.9996000 
1 1 1   12   10   96 o   2.1600   0.5612   2.0170   0.7406   2.3040   0.8433 -0.2867000 1.122000 
1 1 1   12   10   97 o   2.3770   0.5574   1.8350   0.7276   2.9190   0.8448 -1.083000 1.115000 
1 1 1   12   10   98 o   1.8330   0.5254   1.3650   0.6176   2.3010   0.8501 -0.9354000 1.051000 
1 1 1   12   10   99 o   2.2200   0.5594   2.0480   0.7256   2.3920   0.8515 -0.3444000 1.119000 
1 1 1   12   10  100 o   2.9540   0.5519   3.3230   0.6831   2.5850   0.8670 0.7382000 1.104000 
1 1 1   12   12    0 o   11.870   0.3190   11.870   0.3190   11.870   0.3190 0.000000 0.000000 
1 1 1   12   12    1 o   16.940   0.2325   16.920   0.3259   16.960   0.3317 -0.4711000E-01 0.4650000 
1 1 1   12   12    2 o   19.360   0.1852   19.320   0.2623   19.400   0.2614 -0.8099000E-01 0.3704000 
1 1 1   12   12    3 o   8.5590   0.2123   8.5700   0.3071   8.5480   0.2933 0.2215000E-01 0.4246000 
1 1 1   12   12    4 o   13.550   0.1783   13.610   0.2529   13.490   0.2515 0.1186000 0.3567000 
1 1 1   12   12    5 o   10.540   0.2728   10.540   0.2717   10.530   0.4731 0.1032000E-02 0.5456000 
1 1 1   12   12    6 o   9.8020   0.2806   9.6370   0.2773   9.9670   0.4879 -0.3297000 0.5612000 
1 1 1   12   12    7 o   2.0680   0.5937   1.7140   0.7013   2.4210   0.9583 -0.7077000 1.187000 
1 1 1   12   12    8 o   17.810   0.1816   17.750   0.2576   17.860   0.2561 -0.1043000 0.3633000 
1 1 1   12   12    9 o   19.000   0.1841   19.050   0.2600   18.950   0.2607 0.9786000E-01 0.3682000 
1 1 1   12   12   10 o   15.550   0.1823   15.710   0.2592   15.400   0.2563 0.3094000 0.3645000 
1 1 1   12   12   11 o   17.080   0.2123   17.450   0.3383   16.710   0.2566 0.7391000 0.4246000 
1 1 1   12   12   12 o   19.500   0.1852   19.670   0.2605   19.330   0.2632 0.3385000 0.3703000 
1 1 1   12   12   13 o   20.890   0.1892   20.850   0.2666   20.930   0.2685 -0.7958000E-01 0.3783000 
1 1 1   12   12   14 o   19.370   0.1870   19.330   0.2634   19.410   0.2655 -0.8048000E-01 0.3740000 
1 1 1   12   12   15 o   22.250   0.1937   22.130   0.2734   22.370   0.2745 -0.2369000 0.3874000 
1 1 1   12   12   16 o   17.310   0.1822   17.460   0.2561   17.160   0.2593 0.2970000 0.3645000 
1 1 1   12   12   17 o   17.500   0.1813   17.630   0.2563   17.360   0.2566 0.2697000 0.3627000 
1 1 1   12   12   18 o   15.290   0.1722   15.100   0.2326   15.470   0.2541 -0.3699000 0.3445000 
1 1 1   12   12   19 o   7.2820   0.2278   7.7120   0.3015   6.8510   0.3414 0.8608000 0.4555000 
1 1 1   12   12   20 o   8.2920   0.2057   8.4250   0.2849   8.1600   0.2967 0.2644000 0.4113000 
1 1 1   12   12   21 f   10.080   0.1928   9.9790   0.2671   10.180   0.2781 -0.1972000 0.3856000 
1 1 1   12   12   22 o   8.5380   0.2129   8.6390   0.2992   8.4380   0.3028 0.2013000 0.4257000 
1 1 1   12   12   23 o   16.980   0.1763   16.840   0.2417   17.120   0.2568 -0.2793000 0.3526000 
1 1 1   12   12   24 o   13.080   0.1836   13.130   0.2516   13.030   0.2673 0.9513000E-01 0.3671000 
1 1 1   12   12   25 o   7.4760   0.2307   7.5540   0.3309   7.3980   0.3214 0.1559000 0.4613000 
1 1 1   12   12   26 o   20.500   0.2137   20.290   0.2457   20.710   0.3498 -0.4205000 0.4275000 
1 1 1   12   12   27 o   5.2480   0.3367   4.8620   0.4900   5.6340   0.4618 -0.7715000 0.6733000 
1 1 1   12   12   28 o   1.9410   0.5556   1.9650   0.7707   1.9170   0.8004 0.4708000E-01 1.111000 
1 1 1   12   12   29 o   8.1630   0.2489   8.0740   0.3327   8.2510   0.3702 -0.1770000 0.4977000 
1 1 1   12   12   30 o   12.420   0.2115   12.080   0.2678   12.750   0.3273 -0.6688000 0.4229000 
1 1 1   12   12   31 o   10.750   0.2595   11.190   0.3703   10.300   0.3637 0.8940000 0.5190000 
1 1 1   12   12   32 o   22.990   0.2455   23.110   0.3283   22.880   0.3651 0.2301000 0.4910000 
1 1 1   12   12   33 o   14.170   0.2351   13.820   0.3408   14.520   0.3240 -0.6982000 0.4702000 
1 1 1   12   12   34 o   4.4980   0.4291   3.4640   0.7023   5.5320   0.4930 -2.069000 0.8581000 
1 1 1   12   12   35 o   21.850   0.2205   22.290   0.2605   21.410   0.3557 0.8735000 0.4409000 
1 1 1   12   12   36 o   9.0180   0.3289   9.0180   0.3289  ?   ?       ?      ? 
1 1 1   12   12   37 o   2.2210   0.8308   2.2210   0.8308  ?   ?       ?      ? 
1 1 1   12   12   38 o   6.7210   0.6112   6.5340   0.4203   6.9070   1.1480 -0.3728000 1.222000 
1 1 1   12   12   39 f   4.1800   0.4661   4.5120   0.6070   3.8470   0.7074 0.6643000 0.9321000 
1 1 1   12   12   40 o   4.9600   0.3941   5.1970   0.5354   4.7230   0.5785 0.4734000 0.7882000 
1 1 1   12   12   41 o   6.1860   0.3333   6.5190   0.4492   5.8530   0.4926 0.6662000 0.6666000 
1 1 1   12   12   42 o   7.2030   0.3181   7.9050   0.3859   6.5000   0.5059 1.406000 0.6363000 
1 1 1   12   12   43 o   10.850   0.2405   10.900   0.3256   10.800   0.3541 0.9502000E-01 0.4810000 
1 1 1   12   12   44 o   7.9620   0.2640   8.5040   0.3832   7.4200   0.3632 1.084000 0.5280000 
1 1 1   12   12   45 o   6.3030   0.4216   5.8610   0.7462   6.7450   0.3925 -0.8842000 0.8431000 
1 1 1   12   12   46 o   7.5880   0.3332   7.7280   0.5618   7.4480   0.3585 0.2800000 0.6665000 
1 1 1   12   12   47 o   3.8690   0.5025   4.5420   0.6650   3.1970   0.7536 1.345000 1.005000 
1 1 1   12   12   48 o   8.2550   0.3620   8.4890   0.4809   8.0210   0.5413 0.4680000 0.7241000 
1 1 1   12   12   49 o   4.9610   0.5998   4.3560   0.9051   5.5660   0.7873 -1.210000 1.200000 
1 1 1   12   12   50 o   11.070   0.2648   11.200   0.4316   10.950   0.3071 0.2426000 0.5297000 
1 1 1   12   12   51 o   3.5490   0.6326   3.8190   1.0000   3.2800   0.7749 0.5394000 1.265000 
1 1 1   12   12   52 o   3.6110   0.6228   3.5440   1.0390   3.6770   0.6871 -0.1328000 1.246000 
1 1 1   12   12   53 o   7.1840   0.3431   7.6850   0.5486   6.6830   0.4123 1.002000 0.6862000 
1 1 1   12   12   54 o   5.7730   0.4195   6.3450   0.6608   5.2000   0.5170 1.145000 0.8390000 
1 1 1   12   12   55 o   6.3610   0.4034   7.0350   0.6123   5.6870   0.5252 1.348000 0.8067000 
1 1 1   12   12   56 o   5.4820   0.4955   5.9100   0.7278   5.0540   0.6727 0.8563000 0.9910000 
1 1 1   12   12   57 o   3.5920   0.6908   3.3230   1.0870   3.8620   0.8531 -0.5394000 1.382000 
1 1 1   12   12   58 o   2.7920   0.7416   3.0030   1.0930   2.5820   1.0020 0.4209000 1.483000 
1 1 1   12   12   59 o   6.7510   0.3357   6.3670   0.5004   7.1350   0.4477 -0.7679000 0.6714000 
1 1 1   12   12   60 o   10.430   0.2475   10.160   0.3473   10.700   0.3527 -0.5472000 0.4950000 
1 1 1   12   12   61 o   4.8450   0.4491   4.8700   0.6097   4.8190   0.6595 0.5047000E-01 0.8982000 
1 1 1   12   12   62 o   9.4160   0.2450   8.9510   0.3279   9.8810   0.3642 -0.9304000 0.4900000 
1 1 1   12   12   63 o   8.0310   0.2556   7.9470   0.3418   8.1150   0.3802 -0.1672000 0.5112000 
1 1 1   12   12   64 o   4.8060   0.4925   5.3050   0.4782   4.3070   0.8612 0.9985000 0.9850000 
1 1 1   12   12   65 o   4.6450   0.5033   4.6770   0.5338   4.6140   0.8533 0.6275000E-01 1.007000 
1 1 1   12   12   66 o   2.9080   0.5789   3.0340   0.7842   2.7820   0.8517 0.2518000 1.158000 
1 1 1   12   12   67 o   5.8990   0.3303   6.0080   0.4647   5.7900   0.4694 0.2181000 0.6605000 
1 1 1   12   12   68 o   2.1840   0.5899   2.2830   0.8563   2.0850   0.8116 0.1980000 1.180000 
1 1 1   12   12   69 o   2.2040   0.5868   2.2990   0.8268   2.1080   0.8330 0.1909000 1.174000 
1 1 1   12   12   70 o   4.5370   0.4156   4.5020   0.6061   4.5730   0.5688 -0.7089000E-01 0.8312000 
1 1 1   12   12   71 f   7.0340   0.2807   7.3450   0.3504   6.7230   0.4385 0.6223000 0.5613000 
1 1 1   12   12   72 o   2.4730   0.5578   3.0460   0.7850   1.9000   0.7926 1.146000 1.116000 
1 1 1   12   12   73 o   3.1640   0.5241   3.8520   0.6070   2.4750   0.8547 1.378000 1.048000 
1 1 1   12   12   74 o   1.9480   0.5574   1.8430   0.7511   2.0530   0.8238 -0.2101000 1.115000 
1 1 1   12   12   75 o   2.8080   0.5259   3.5540   0.6641   2.0620   0.8157 1.493000 1.052000 
1 1 1   12   12   76 o   3.8390   0.6207   3.8180   1.0270   3.8610   0.6979 -0.4274000E-01 1.241000 
1 1 1   12   12   77 o   3.1940   0.6281   4.0780   0.9430   2.3090   0.8299 1.769000 1.256000 
1 1 1   12   12   78 o   3.1030   0.6625   2.9230   1.0370   3.2830   0.8251 -0.3597000 1.325000 
1 1 1   12   12   79 o   2.1330   0.5782   2.0580   0.7830   2.2070   0.8510 -0.1493000 1.156000 
1 1 1   12   12   80 o   3.4440   0.5041   3.6400   0.6279   3.2480   0.7888 0.3921000 1.008000 
1 1 1   12   12   81 o   1.9410   0.5439   1.5500   0.6783   2.3320   0.8505 -0.7818000 1.088000 
1 1 1   12   12   82 o   2.2730   0.5668   1.8210   0.7404   2.7250   0.8586 -0.9039000 1.134000 
1 1 1   12   12   83 o   2.6940   0.5064   3.3760   0.6103   2.0110   0.8083 1.365000 1.013000 
1 1 1   12   12   84 o   3.0090   0.5278   3.4990   0.6169   2.5180   0.8565 0.9802000 1.056000 
1 1 1   12   12   85 o   2.1330   0.5112   1.2440   0.5951   3.0220   0.8315 -1.778000 1.022000 
1 1 1   12   12   86 o   6.1300   0.3095   6.4690   0.3963   5.7910   0.4755 0.6780000 0.6190000 
1 1 1   12   12   87 o   2.1010   0.6276   1.7970   0.7365   2.4040   1.0160 -0.6074000 1.255000 
1 1 1   12   12   88 o   3.6860   0.6037   2.7040   0.7380   4.6680   0.9555 -1.964000 1.207000 
1 1 1   12   12   89 o   3.0050   0.5137   4.0030   0.6201   2.0080   0.8192 1.995000 1.027000 
1 1 1   12   12   90 o   2.0970   0.5888   1.6760   0.7308   2.5180   0.9234 -0.8419000 1.178000 
1 1 1   12   12   91 o   2.0030   0.5776   1.4450   0.6533   2.5610   0.9526 -1.116000 1.155000 
1 1 1   12   12   92 o   2.9560   0.5443   2.3760   0.7643   3.5350   0.7753 -1.159000 1.089000 
1 1 1   12   12   93 o   2.3950   0.5140   1.4220   0.6448   3.3670   0.8007 -1.944000 1.028000 
1 1 1   12   12   94 o   4.5720   0.3856   4.3270   0.4847   4.8180   0.6000 -0.4909000 0.7713000 
1 1 1   12   12   95 o   2.6630   0.5501   2.8270   0.7048   2.5000   0.8449 0.3266000 1.100000 
1 1 1   12   12   96 o   1.6960   0.5111   1.8420   0.7271   1.5510   0.7186 0.2911000 1.022000 
1 1 1   12   12   97 o   3.5220   1.1750  ?   ?    3.5220   1.1750      ?      ? 
1 1 1   12   14    0 o   9.4370   0.3382   9.4370   0.3382   9.4370   0.3382 0.000000 0.000000 
1 1 1   12   14    1 o   10.230   0.2278   10.410   0.3205   10.050   0.3238 0.3634000 0.4556000 
1 1 1   12   14    2 o   12.610   0.2120   12.640   0.3059   12.590   0.2936 0.5735000E-01 0.4240000 
1 1 1   12   14    3 o   20.050   0.2686   20.220   0.4521   19.870   0.2903 0.3442000 0.5373000 
1 1 1   12   14    4 o   12.250   0.2955   12.090   0.5082   12.410   0.3018 -0.3240000 0.5911000 
1 1 1   12   14    5 o   7.0150   0.4086   6.9890   0.7036   7.0410   0.4157 -0.5195000E-01 0.8172000 
1 1 1   12   14    6 o   9.1540   0.3404   8.9580   0.5933   9.3500   0.3339 -0.3918000 0.6808000 
1 1 1   12   14    7 o   7.9900   0.2673   8.0890   0.3724   7.8910   0.3834 0.1980000 0.5345000 
1 1 1   12   14    8 o   3.9820   0.4788   4.1010   0.6561   3.8640   0.6974 0.2378000 0.9575000 
1 1 1   12   14    9 o   15.930   0.2012   16.150   0.2846   15.710   0.2845 0.4438000 0.4024000 
1 1 1   12   14   10 o   9.3430   0.2627   9.6450   0.3440   9.0400   0.3972 0.6050000 0.5254000 
1 1 1   12   14   11 o   5.7320   0.3611   6.3050   0.4567   5.1590   0.5595 1.145000 0.7222000 
1 1 1   12   14   12 o   8.8780   0.2686   8.5230   0.3714   9.2330   0.3882 -0.7091000 0.5373000 
1 1 1   12   14   13 o   2.5790   0.6093   2.2620   0.8672   2.8960   0.8562 -0.6344000 1.219000 
1 1 1   12   14   14 o   10.020   0.2561   10.230   0.3486   9.8010   0.3752 0.4282000 0.5122000 
1 1 1   12   14   15 o   11.380   0.2236   11.210   0.3277   11.540   0.3043 -0.3320000 0.4472000 
1 1 1   12   14   16 o   12.670   0.2029   12.410   0.2847   12.930   0.2891 -0.5190000 0.4057000 
1 1 1   12   14   17 o   10.320   0.2268   10.680   0.3270   9.9600   0.3142 0.7182000 0.4535000 
1 1 1   12   14   18 o   6.5720   0.3037   6.5100   0.4397   6.6340   0.4190 -0.1237000 0.6074000 
1 1 1   12   14   19 o   9.8160   0.2371   9.9290   0.3370   9.7040   0.3336 0.2251000 0.4742000 
1 1 1   12   14   20 o   4.9830   0.4188   5.5290   0.6294   4.4370   0.5525 1.092000 0.8375000 
1 1 1   12   14   21 f   13.690   0.2047   13.820   0.2861   13.570   0.2927 0.2505000 0.4093000 
1 1 1   12   14   22 o   8.6500   0.2656   8.3020   0.3900   8.9980   0.3607 -0.6958000 0.5312000 
1 1 1   12   14   23 o   10.250   0.2425   10.060   0.3474   10.440   0.3384 -0.3845000 0.4850000 
1 1 1   12   14   24 o   17.950   0.2028   17.840   0.2844   18.060   0.2891 -0.2174000 0.4055000 
1 1 1   12   14   25 o   8.3190   0.3347   7.5890   0.5145   9.0490   0.4284 -1.460000 0.6695000 
1 1 1   12   14   26 o   3.2110   0.6228   4.1420   0.9067   2.2800   0.8542 1.863000 1.246000 
1 1 1   12   14   27 o   6.1930   0.3619   6.7110   0.4774   5.6740   0.5440 1.037000 0.7238000 
1 1 1   12   14   28 o   4.6870   0.4724   4.3830   0.6716   4.9910   0.6645 -0.6083000 0.9447000 
1 1 1   12   14   29 o   5.7080   0.3760   5.8370   0.5029   5.5790   0.5589 0.2577000 0.7519000 
1 1 1   12   14   30 o   6.2550   0.5072   6.2550   0.5072  ?   ?       ?      ? 
1 1 1   12   14   31 o   3.2530   0.8676   3.2530   0.8676  ?   ?       ?      ? 
1 1 1   12   14   32 o   6.7350   0.4729   6.7350   0.4729  ?   ?       ?      ? 
1 1 1   12   14   33 o   1.7090   0.5482   1.7300   0.7810   1.6880   0.7695 0.4231000E-01 1.096000 
1 1 1   12   14   34 o   13.100   0.2489   13.090   0.3101   13.110   0.3894 -0.2274000E-01 0.4978000 
1 1 1   12   14   35 o   15.470   0.2398   15.350   0.3079   15.580   0.3678 -0.2250000 0.4796000 
1 1 1   12   14   36 o   17.220   0.2356   17.170   0.2939   17.270   0.3682 -0.9785000E-01 0.4712000 
1 1 1   12   14   37 o   14.380   0.2494   14.170   0.3129   14.600   0.3885 -0.4278000 0.4988000 
1 1 1   12   14   38 o   10.930   0.2722   11.510   0.3541   10.360   0.4135 1.148000 0.5444000 
1 1 1   12   14   39 o   10.860   0.2725   10.670   0.3673   11.040   0.4026 -0.3695000 0.5450000 
1 1 1   12   14   40 o   7.2920   0.3891   8.0380   0.4730   6.5450   0.6179 1.493000 0.7782000 
1 1 1   12   14   41 o   9.0110   0.2968   8.9020   0.4208   9.1200   0.4186 -0.2176000 0.5935000 
1 1 1   12   14   42 o   2.2890   0.6406   2.6620   0.9706   1.9170   0.8362 0.7452000 1.281000 
1 1 1   12   14   43 o   4.2740   0.5875   4.4250   0.8275   4.1230   0.8343 0.3016000 1.175000 
1 1 1   12   14   44 o   4.0390   0.6167   4.0460   0.8839   4.0320   0.8601 0.1420000E-01 1.233000 
1 1 1   12   14   45 o   2.0440   0.6245   1.8690   0.8493   2.2180   0.9157 -0.3488000 1.249000 
1 1 1   12   14   46 o   12.540   0.2642   12.400   0.3795   12.680   0.3677 -0.2876000 0.5284000 
1 1 1   12   14   47 o   6.4980   0.5050   6.0590   0.8650   6.9370   0.5212 -0.8778000 1.010000 
1 1 1   12   14   48 o   9.7950   0.3037   9.2730   0.4590   10.320   0.3979 -1.042000 0.6074000 
1 1 1   12   14   49 o   15.250   0.3264   15.500   0.5478   15.000   0.3550 0.5009000 0.6528000 
1 1 1   12   14   50 o   20.120   0.3557  ?   ?    20.120   0.3557      ?      ? 
1 1 1   12   14   51 o   7.8700   0.4858   7.1850   0.8361   8.5550   0.4951 -1.371000 0.9717000 
1 1 1   12   14   52 f   16.470   0.3270   17.250   0.4983   15.690   0.4235 1.559000 0.6540000 
1 1 1   12   14   53 o   5.8330   0.5627   7.0890   0.8930   4.5760   0.6849 2.513000 1.125000 
1 1 1   12   14   54 o   9.7950   0.5421   10.040   1.0220   9.5480   0.3608 0.4950000 1.084000 
1 1 1   12   14   55 o   14.120   0.3839   15.010   0.7052   13.230   0.3038 1.782000 0.7678000 
1 1 1   12   14   56 o   6.2640   0.7476   5.8790   1.4230   6.6480   0.4595 -0.7686000 1.495000 
1 1 1   12   14   57 o   3.1050   0.6897   2.6680   1.1030   3.5430   0.8283 -0.8748000 1.379000 
1 1 1   12   14   58 o   2.8120   0.7286   3.3340   1.1610   2.2900   0.8808 1.044000 1.457000 
1 1 1   12   14   59 o   3.2640   0.8098   3.3170   1.1960   3.2120   1.0920 0.1046000 1.620000 
1 1 1   12   14   60 o   3.1960   0.7813   2.7580   1.1120   3.6340   1.0970 -0.8762000 1.563000 
1 1 1   12   14   61 o   3.1270   0.7761   3.6910   1.1590   2.5630   1.0330 1.128000 1.552000 
1 1 1   12   14   62 o   4.9470   0.5399   5.0110   0.9230   4.8840   0.5603 0.1274000 1.080000 
1 1 1   12   14   63 o   3.6330   0.6729   3.7570   1.0940   3.5090   0.7843 0.2479000 1.346000 
1 1 1   12   14   64 f   4.3910   0.6180   3.7720   1.1090   5.0100   0.5463 -1.238000 1.236000 
1 1 1   12   14   65 o   5.1590   0.5404   4.8280   0.9566   5.4890   0.5030 -0.6609000 1.081000 
1 1 1   12   14   66 o   4.8040   0.5356   5.5550   0.8220   4.0530   0.6869 1.502000 1.071000 
1 1 1   12   14   67 o   3.5220   0.6109   2.8530   1.0420   4.1910   0.6379 -1.337000 1.222000 
1 1 1   12   14   68 o   4.5510   0.5789   4.1430   1.0070   4.9590   0.5714 -0.8157000 1.158000 
1 1 1   12   14   69 o   5.8380   0.4613   5.5970   0.7947   6.0790   0.4688 -0.4824000 0.9227000 
1 1 1   12   14   70 f   2.8880   0.6871   2.8750   1.0600   2.9020   0.8742 -0.2757000E-01 1.374000 
1 1 1   12   14   71 o   2.7800   0.6006   2.8900   0.8437   2.6700   0.8550 0.2195000 1.201000 
1 1 1   12   14   72 o   3.3060   0.5494   3.8580   0.6819   2.7540   0.8616 1.103000 1.099000 
1 1 1   12   14   73 o   2.3730   0.5778   2.7290   0.8219   2.0180   0.8123 0.7113000 1.156000 
1 1 1   12   14   74 o   1.9900   0.5683   2.0030   0.7985   1.9760   0.8089 0.2742000E-01 1.137000 
1 1 1   12   14   75 o   5.0260   0.4101   4.4520   0.6593   5.6010   0.4881 -1.149000 0.8203000 
1 1 1   12   14   76 o   3.4700   0.5370   3.5690   0.6947   3.3720   0.8191 0.1971000 1.074000 
1 1 1   12   14   77 o   6.3740   0.3259   5.6630   0.4419   7.0840   0.4792 -1.421000 0.6518000 
1 1 1   12   14   78 o   2.4590   0.5635   1.8290   0.7538   3.0890   0.8376 -1.260000 1.127000 
1 1 1   12   14   79 o   2.3130   0.5799   2.0650   0.7760   2.5600   0.8619 -0.4945000 1.160000 
1 1 1   12   14   80 o   2.1900   0.5400   1.5400   0.6902   2.8400   0.8308 -1.300000 1.080000 
1 1 1   12   14   81 o   2.1670   0.5218   2.9180   0.7994   1.4150   0.6709 1.502000 1.044000 
1 1 1   12   14   82 o   1.7980   0.5564   1.5570   0.7023   2.0390   0.8633 -0.4825000 1.113000 
1 1 1   12   14   83 o   4.8240   0.4033   4.7940   0.4881   4.8540   0.6422 -0.6048000E-01 0.8066000 
1 1 1   12   14   84 o   1.8310   0.5382   1.5430   0.6820   2.1190   0.8329 -0.5762000 1.076000 
1 1 1   12   14   85 o   1.9510   0.5474   2.1300   0.7827   1.7730   0.7656 0.3573000 1.095000 
1 1 1   12   14   86 o   4.2000   0.4941   4.1470   0.5566   4.2530   0.8166 -0.1063000 0.9883000 
1 1 1   12   14   87 o   2.5950   0.6076   2.0370   0.7548   3.1530   0.9524 -1.115000 1.215000 
1 1 1   12   14   88 o   3.2000   0.5853   2.6220   0.7773   3.7780   0.8753 -1.156000 1.171000 
1 1 1   12   14   89 o   3.8180   0.5063   3.3370   0.6441   4.2990   0.7814 -0.9619000 1.013000 
1 1 1   12   14   90 o   1.2530   0.4374   1.0640   0.5268   1.4410   0.6984 -0.3769000 0.8748000 
1 1 1   12   14   91 o   4.2680   0.4808   4.0390   0.5310   4.4970   0.8016 -0.4585000 0.9615000 
1 1 1   12   14   92 o   2.0370   0.5612   2.3450   0.8255   1.7280   0.7605 0.6165000 1.122000 
1 1 1   12   14   93 o   2.4080   1.0480  ?   ?    2.4080   1.0480      ?      ? 
1 1 1   12   16    0 o   4.4530   0.7875   4.4530   0.7875   4.4530   0.7875 0.000000 0.000000 
1 1 1   12   16    1 o   6.9590   0.3715   6.3660   0.5682   7.5520   0.4787 -1.185000 0.7430000 
1 1 1   12   16    2 o   7.4280   0.3437   7.2590   0.5121   7.5980   0.4586 -0.3384000 0.6874000 
1 1 1   12   16    3 o   11.160   0.2754   11.340   0.3816   10.980   0.3972 0.3605000 0.5508000 
1 1 1   12   16    4 o   13.760   0.2484   13.760   0.3548   13.770   0.3476 -0.9236000E-02 0.4967000 
1 1 1   12   16    5 o   13.430   0.2519   13.880   0.3552   12.990   0.3572 0.8864000 0.5038000 
1 1 1   12   16    6 o   1.9640   0.5998   2.1310   0.8975   1.7980   0.7960 0.3333000 1.200000 
1 1 1   12   16    7 o   4.5740   0.5641   4.8080   0.7624   4.3410   0.8316 0.4666000 1.128000 
1 1 1   12   16    8 o   3.6490   0.6202   4.8470   0.8095   2.4510   0.9399 2.395000 1.240000 
1 1 1   12   16    9 o   6.4130   0.4007   6.6870   0.5418   6.1390   0.5905 0.5481000 0.8014000 
1 1 1   12   16   10 o   8.5730   0.3320   8.9240   0.4596   8.2220   0.4792 0.7023000 0.6640000 
1 1 1   12   16   11 o   9.8720   0.2950   9.9270   0.4126   9.8160   0.4217 0.1106000 0.5900000 
1 1 1   12   16   12 o   5.5520   0.4942   5.2060   0.7762   5.8980   0.6120 -0.6926000 0.9885000 
1 1 1   12   16   13 o   11.050   0.2849   11.500   0.4027   10.600   0.4032 0.9036000 0.5698000 
1 1 1   12   16   14 o   2.6000   0.6839   2.8050   0.9968   2.3950   0.9366 0.4108000 1.368000 
1 1 1   12   16   15 o   8.4920   0.3294   8.4160   0.4780   8.5690   0.4534 -0.1535000 0.6588000 
1 1 1   12   16   16 o   12.120   0.2955   11.570   0.4685   12.670   0.3603 -1.106000 0.5911000 
1 1 1   12   16   17 o   6.8850   0.4120   7.4550   0.6270   6.3150   0.5345 1.141000 0.8240000 
1 1 1   12   16   18 o   6.1400   0.4778   6.1070   0.7788   6.1730   0.5539 -0.6597000E-01 0.9557000 
1 1 1   12   16   19 o   12.820   0.3041   12.610   0.4995   13.020   0.3468 -0.4046000 0.6081000 
1 1 1   12   16   20 o   5.0000   0.6364   4.6720   1.0660   5.3280   0.6950 -0.6559000 1.273000 
1 1 1   12   16   21 o   6.8540   0.4662   7.2480   0.7228   6.4600   0.5890 0.7876000 0.9325000 
1 1 1   12   16   22 o   2.7640   0.8397   2.3160   1.0260   3.2120   1.3300 -0.8961000 1.679000 
1 1 1   12   16   23 o   9.5970   0.4911   9.2000   0.5787   9.9940   0.7935 -0.7931000 0.9821000 
1 1 1   12   16   24 o   4.3240   1.1010   4.3240   1.1010  ?   ?       ?      ? 
1 1 1   12   16   25 f   11.440   0.3562   11.420   0.5412   11.470   0.4632 -0.5071000E-01 0.7124000 
1 1 1   12   16   26 f   6.4020   0.4372   6.2140   0.6336   6.5910   0.6026 -0.3767000 0.8744000 
1 1 1   12   16   27 f   9.0610   0.3488   8.8800   0.4693   9.2410   0.5160 -0.3606000 0.6975000 
1 1 1   12   16   28 o   6.8910   0.4155   6.8420   0.5858   6.9390   0.5895 -0.9710000E-01 0.8311000 
1 1 1   12   16   29 o   5.3030   0.5299   4.8510   0.8206   5.7550   0.6707 -0.9040000 1.060000 
1 1 1   12   16   30 o   7.3390   0.4301   7.4320   0.5491   7.2460   0.6622 0.1858000 0.8602000 
1 1 1   12   16   31 o   3.8320   0.6742   4.0530   0.9130   3.6120   0.9923 0.4406000 1.348000 
1 1 1   12   16   32 o   5.9930   0.5045   6.0140   0.6601   5.9720   0.7631 0.4204000E-01 1.009000 
1 1 1   12   16   33 o   9.4040   0.3321   8.9660   0.4649   9.8420   0.4746 -0.8765000 0.6643000 
1 1 1   12   16   34 o   5.2520   0.5715   5.1400   0.7741   5.3640   0.8409 -0.2239000 1.143000 
1 1 1   12   16   35 o   2.7070   0.7078   2.2990   0.9541   3.1160   1.0460 -0.8169000 1.416000 
1 1 1   12   16   36 o   11.140   0.3129   11.070   0.4082   11.210   0.4745 -0.1383000 0.6259000 
1 1 1   12   16   37 o   4.8660   0.5938   4.9130   0.8499   4.8190   0.8295 0.9342000E-01 1.188000 
1 1 1   12   16   38 o   3.1920   0.6454   2.1290   0.9280   4.2550   0.8973 -2.126000 1.291000 
1 1 1   12   16   39 o   4.0650   0.6762   3.8750   0.9983   4.2550   0.9122 -0.3794000 1.352000 
1 1 1   12   16   40 o   4.6060   0.6161   5.2580   0.8081   3.9540   0.9303 1.304000 1.232000 
1 1 1   12   16   41 o   6.2010   0.4794   6.7270   0.6176   5.6750   0.7334 1.053000 0.9588000 
1 1 1   12   16   42 o   2.6770   0.6650   1.9500   0.8973   3.4030   0.9817 -1.453000 1.330000 
1 1 1   12   16   43 o   10.790   0.3542   10.980   0.5629   10.600   0.4300 0.3782000 0.7084000 
1 1 1   12   16   44 o   6.2260   0.5605   5.7680   0.9486   6.6850   0.5973 -0.9169000 1.121000 
1 1 1   12   16   45 o   6.9590   0.4272   6.9570   0.6050   6.9620   0.6033 -0.4562000E-02 0.8544000 
1 1 1   12   16   46 o   6.4590   0.4523   6.1980   0.6739   6.7200   0.6035 -0.5218000 0.9047000 
1 1 1   12   16   47 o   14.140   0.2803   13.670   0.3649   14.610   0.4254 -0.9423000 0.5605000 
1 1 1   12   16   48 o   4.9620   0.8198   6.0460   0.7553   3.8770   1.4550 2.169000 1.640000 
1 1 1   12   16   49 f   2.9250   0.7357   2.9750   1.0650   2.8750   1.0150 0.1004000 1.471000 
1 1 1   12   16   50 o   3.3630   0.6913   2.5190   1.0310   4.2080   0.9218 -1.689000 1.383000 
1 1 1   12   16   51 o   9.5470   0.3122   8.9730   0.4407   10.120   0.4424 -1.149000 0.6245000 
1 1 1   12   16   52 o   9.3790   0.4761   9.8900   0.3978   8.8670   0.8653 1.022000 0.9523000 
1 1 1   12   16   53 o   4.6790   0.9580   5.4760   1.3610   3.8810   1.3490 1.595000 1.916000 
1 1 1   12   16   54 o   10.100   0.4666   11.030   0.5577   9.1670   0.7483 1.860000 0.9333000 
1 1 1   12   16   55 o   5.3590   0.7159   6.3930   0.7577   4.3240   1.2150 2.069000 1.432000 
1 1 1   12   16   56 o   2.9930   0.7699   2.1060   0.9614   3.8810   1.2030 -1.776000 1.540000 
1 1 1   12   16   57 o   4.5300   0.6219   4.3090   1.0030   4.7520   0.7351 -0.4432000 1.244000 
1 1 1   12   16   58 o   4.7320   0.6264   4.2550   1.0540   5.2100   0.6764 -0.9554000 1.253000 
1 1 1   12   16   59 o   4.4800   0.6070   3.9590   1.0570   5.0010   0.5968 -1.043000 1.214000 
1 1 1   12   16   60 o   4.4960   0.5783   3.9960   0.9929   4.9950   0.5930 -0.9985000 1.157000 
1 1 1   12   16   61 o   2.8010   0.6719   2.7100   1.0250   2.8910   0.8687 -0.1810000 1.344000 
1 1 1   12   16   62 o   4.3000   0.5650   3.8350   0.9488   4.7640   0.6137 -0.9289000 1.130000 
1 1 1   12   16   63 o   5.9160   0.4404   5.4670   0.7483   6.3650   0.4647 -0.8971000 0.8809000 
1 1 1   12   16   64 o   2.4450   0.5993   1.7990   0.8365   3.0900   0.8584 -1.291000 1.199000 
1 1 1   12   16   65 o   3.4790   0.6284   3.1630   1.0160   3.7950   0.7401 -0.6318000 1.257000 
1 1 1   12   16   66 o   4.2570   0.5499   4.5320   0.8516   3.9810   0.6961 0.5509000 1.100000 
1 1 1   12   16   67 o   1.8940   0.5889   2.0380   0.8876   1.7490   0.7742 0.2892000 1.178000 
1 1 1   12   16   68 o   2.4530   0.6528   2.6080   0.9827   2.2980   0.8597 0.3103000 1.306000 
1 1 1   12   16   69 o   2.8720   0.6240   2.4230   0.9477   3.3210   0.8121 -0.8972000 1.248000 
1 1 1   12   16   70 o   2.3190   0.6001   1.8070   0.8308   2.8310   0.8661 -1.024000 1.200000 
1 1 1   12   16   71 o   2.7140   0.6257   3.5550   0.9545   1.8740   0.8092 1.681000 1.251000 
1 1 1   12   16   72 f   2.9100   0.6252   2.4370   0.9454   3.3830   0.8184 -0.9456000 1.250000 
1 1 1   12   16   73 o   2.2770   0.5662   2.6760   0.8019   1.8790   0.7995 0.7975000 1.132000 
1 1 1   12   16   74 o   2.8900   0.5604   3.5330   0.7185   2.2480   0.8601 1.285000 1.121000 
1 1 1   12   16   75 o   2.6120   0.5758   2.0170   0.7990   3.2060   0.8293 -1.189000 1.152000 
1 1 1   12   16   76 o   3.0100   0.7131   2.6220   0.8514   3.3980   1.1440 -0.7758000 1.426000 
1 1 1   12   16   77 o   2.9620   0.6834   2.2860   0.8461   3.6390   1.0730 -1.353000 1.367000 
1 1 1   12   16   78 f   2.6710   0.6692   1.9320   0.7643   3.4100   1.0990 -1.479000 1.338000 
1 1 1   12   16   79 o   3.1180   0.5992   3.0320   0.7608   3.2040   0.9259 -0.1723000 1.198000 
1 1 1   12   16   80 o   1.8020   0.5259   1.3690   0.6402   2.2350   0.8346 -0.8660000 1.052000 
1 1 1   12   16   81 o   2.3140   0.6146   1.9900   0.7661   2.6380   0.9612 -0.6485000 1.229000 
1 1 1   12   16   82 o   3.9680   0.5088   3.9190   0.5908   4.0170   0.8285 -0.9858000E-01 1.018000 
1 1 1   12   16   83 o   2.2740   0.6004   2.0580   0.8266   2.4910   0.8711 -0.4336000 1.201000 
1 1 1   12   16   84 o   2.5450   0.5958   2.2100   0.8373   2.8790   0.8477 -0.6694000 1.192000 
1 1 1   12   16   85 o   2.4550   0.5768   1.9510   0.7755   2.9600   0.8541 -1.010000 1.154000 
1 1 1   12   16   86 o   3.2510   0.5361   4.2620   0.6311   2.2400   0.8668 2.022000 1.072000 
1 1 1   12   16   87 o   1.6580   0.5161   1.3460   0.6333   1.9690   0.8150 -0.6236000 1.032000 
1 1 1   12   16   88 o   2.3360   0.6119   1.6370   0.7239   3.0340   0.9867 -1.396000 1.224000 
1 1 1   12   18    0 o   3.2130   1.0680   3.2130   1.0680   3.2130   1.0680 0.000000 0.000000 
1 1 1   12   18    1 f   8.1970   0.4344   8.0910   0.6371   8.3020   0.5908 -0.2116000 0.8688000 
1 1 1   12   18    2 o   2.9590   0.7779   3.1870   1.1320   2.7310   1.0670 0.4564000 1.556000 
1 1 1   12   18    3 o   8.5450   0.4211   7.8810   0.6487   9.2090   0.5371 -1.327000 0.8422000 
1 1 1   12   18    4 o   12.090   0.3187   12.190   0.4694   11.990   0.4312 0.2044000 0.6374000 
1 1 1   12   18    5 o   3.0040   0.7065   2.1340   0.9986   3.8740   0.9998 -1.739000 1.413000 
1 1 1   12   18    6 o   10.640   0.3850   11.040   0.6068   10.230   0.4741 0.8137000 0.7701000 
1 1 1   12   18    7 o   12.510   0.3640   11.790   0.5827   13.240   0.4365 -1.445000 0.7280000 
1 1 1   12   18    8 o   9.8780   0.3720   10.010   0.5416   9.7450   0.5101 0.2673000 0.7440000 
1 1 1   12   18    9 o   5.5330   0.6095   6.5120   0.7109   4.5530   0.9904 1.959000 1.219000 
1 1 1   12   18   10 o   10.260   0.3617   9.7450   0.5378   10.770   0.4838 -1.027000 0.7234000 
1 1 1   12   18   11 o   3.6870   0.7242   4.3480   0.9471   3.0260   1.0960 1.322000 1.448000 
1 1 1   12   18   12 o   9.1660   0.6083   9.9240   0.4878   8.4080   1.1140 1.516000 1.217000 
1 1 1   12   18   13 o   3.6800   0.9269   3.3180   1.0730   4.0430   1.5120 -0.7245000 1.854000 
1 1 1   12   18   14 o   8.7690   0.5884   9.2070   0.5057   8.3300   1.0630 0.8772000 1.177000 
1 1 1   12   18   15 o   4.4490   0.6675   4.9320   0.8525   3.9650   1.0270 0.9670000 1.335000 
1 1 1   12   18   16 o   5.7450   0.5243   5.6500   0.7593   5.8390   0.7233 -0.1895000 1.049000 
1 1 1   12   18   17 o   7.9470   0.4122   7.9920   0.5647   7.9010   0.6006 0.9087000E-01 0.8243000 
1 1 1   12   18   18 o   7.5900   0.4423   7.2990   0.6466   7.8800   0.6037 -0.5811000 0.8846000 
1 1 1   12   18   19 o   10.580   0.3268   10.610   0.4663   10.560   0.4579 0.4466000E-01 0.6536000 
1 1 1   12   18   20 o   2.3390   0.6931   2.7290   1.0640   1.9480   0.8881 0.7816000 1.386000 
1 1 1   12   18   21 o   6.6310   0.4566   7.0050   0.6216   6.2570   0.6690 0.7484000 0.9132000 
1 1 1   12   18   22 o   9.0890   0.3710   9.1430   0.5222   9.0340   0.5272 0.1087000 0.7420000 
1 1 1   12   18   23 o   7.1880   0.4631   7.2320   0.6131   7.1440   0.6941 0.8819000E-01 0.9261000 
1 1 1   12   18   24 o   1.9870   0.6451   2.2610   0.9848   1.7140   0.8335 0.5469000 1.290000 
1 1 1   12   18   25 o   12.020   0.3573   11.670   0.4554   12.370   0.5505 -0.7024000 0.7145000 
1 1 1   12   18   26 f   2.5130   0.7293   2.8310   1.0760   2.1950   0.9853 0.6360000 1.459000 
1 1 1   12   18   27 o   5.7850   0.5836   5.3840   0.7989   6.1870   0.8509 -0.8034000 1.167000 
1 1 1   12   18   28 o   4.6350   0.7391   5.2090   0.8112   4.0600   1.2360 1.149000 1.478000 
1 1 1   12   18   29 o   5.1200   0.6612   4.6410   0.9779   5.5990   0.8902 -0.9581000 1.322000 
1 1 1   12   18   30 o   2.9110   0.7686   2.4400   1.0200   3.3830   1.1500 -0.9431000 1.537000 
1 1 1   12   18   31 o   5.0400   0.6485   4.5970   0.9418   5.4840   0.8919 -0.8872000 1.297000 
1 1 1   12   18   32 o   10.570   0.3558   10.430   0.4752   10.710   0.5296 -0.2823000 0.7116000 
1 1 1   12   18   33 o   2.4910   0.7434   2.1670   0.9501   2.8140   1.1440 -0.6463000 1.487000 
1 1 1   12   18   34 o   7.5070   0.4395   7.3330   0.5884   7.6800   0.6531 -0.3471000 0.8790000 
1 1 1   12   18   35 o   7.6090   0.4457   7.0770   0.5736   8.1420   0.6824 -1.066000 0.8915000 
1 1 1   12   18   36 o   3.6910   0.7333   3.8420   0.9312   3.5410   1.1330 0.3007000 1.467000 
1 1 1   12   18   37 o   9.4060   0.3832   8.9060   0.5328   9.9070   0.5508 -1.001000 0.7663000 
1 1 1   12   18   38 o   8.8690   0.3653   8.2090   0.4594   9.5290   0.5682 -1.321000 0.7307000 
1 1 1   12   18   39 o   3.3450   0.8171   3.5830   1.1820   3.1070   1.1290 0.4755000 1.634000 
1 1 1   12   18   40 o   5.6960   0.6602   4.7920   1.0190   6.6000   0.8395 -1.807000 1.320000 
1 1 1   12   18   41 o   4.1680   0.6683   3.9060   0.9835   4.4300   0.9052 -0.5236000 1.337000 
1 1 1   12   18   42 o   4.3250   0.6930   4.4210   0.9542   4.2280   1.0050 0.1930000 1.386000 
1 1 1   12   18   43 o   2.3750   0.7174   2.6450   1.0080   2.1050   1.0210 0.5403000 1.435000 
1 1 1   12   18   44 o   4.9650   0.5417   5.2960   0.6309   4.6340   0.8808 0.6627000 1.083000 
1 1 1   12   18   45 o   4.3850   0.5898   4.4470   0.6929   4.3220   0.9547 0.1250000 1.180000 
1 1 1   12   18   46 o   2.8580   0.7212   3.0350   0.8732   2.6800   1.1480 0.3554000 1.442000 
1 1 1   12   18   47 o   3.1720   0.6434   3.8610   0.7232   2.4830   1.0640 1.377000 1.287000 
1 1 1   12   18   48 o   2.6690   0.6540   1.3570   0.6543   3.9800   1.1330 -2.622000 1.308000 
1 1 1   12   18   49 o   4.9090   0.6137   5.5250   0.5107   4.2920   1.1160 1.233000 1.227000 
1 1 1   12   18   50 f   3.0540   0.6517   2.5170   0.8719   3.5910   0.9689 -1.074000 1.303000 
1 1 1   12   18   51 o   3.2260   0.6233   2.4390   0.8606   4.0140   0.9020 -1.575000 1.247000 
1 1 1   12   18   52 o   5.1960   0.4527   4.8790   0.5586   5.5130   0.7125 -0.6335000 0.9054000 
1 1 1   12   18   53 o   3.0100   0.6383   2.3530   0.8315   3.6670   0.9686 -1.314000 1.277000 
1 1 1   12   18   54 o   1.8750   0.5859   1.7460   0.7588   2.0030   0.8931 -0.2575000 1.172000 
1 1 1   12   18   55 o   3.1990   0.6016   2.2290   0.8319   4.1690   0.8693 -1.940000 1.203000 
1 1 1   12   18   56 o   2.7420   0.7074   3.0770   1.0270   2.4070   0.9729 0.6702000 1.415000 
1 1 1   12   18   57 o   3.5830   0.7715   3.8410   1.1600   3.3250   1.0170 0.5152000 1.543000 
1 1 1   12   18   58 o   2.6390   0.6998   2.3230   0.9595   2.9540   1.0190 -0.6309000 1.400000 
1 1 1   12   18   59 o   2.8540   1.0290   2.8540   1.0290  ?   ?       ?      ? 
1 1 1   12   18   60 o   2.9000   1.0330   2.9000   1.0330  ?   ?       ?      ? 
1 1 1   12   18   61 o   3.4020   0.7543   3.6900   0.9838   3.1130   1.1440 0.5770000 1.509000 
1 1 1   12   18   62 o   2.4840   0.7153   2.0430   0.8998   2.9250   1.1120 -0.8825000 1.431000 
1 1 1   12   18   63 o   2.1670   0.6727   1.6370   0.7766   2.6980   1.0990 -1.061000 1.345000 
1 1 1   12   18   64 o   2.9020   0.6930   2.8400   0.9684   2.9630   0.9915 -0.1224000 1.386000 
1 1 1   12   18   65 o   3.1920   0.6063   3.9260   0.8324   2.4570   0.8817 1.469000 1.213000 
1 1 1   12   18   66 o   3.7360   0.5867   3.1970   0.9578   4.2740   0.6778 -1.077000 1.173000 
1 1 1   12   18   67 o   2.2560   0.6249   2.1320   0.8886   2.3800   0.8788 -0.2478000 1.250000 
1 1 1   12   18   68 o   1.8520   0.5781   1.8560   0.8328   1.8470   0.8021 0.8913000E-02 1.156000 
1 1 1   12   18   69 o   2.7570   0.7479   3.2980   1.1760   2.2160   0.9247 1.082000 1.496000 
1 1 1   12   18   70 o   5.3280   0.6675  ?   ?    5.3280   0.6675      ?      ? 
1 1 1   12   18   71 o   2.8460   0.9766  ?   ?    2.8460   0.9766      ?      ? 
1 1 1   12   18   72 o   3.6290   0.7807  ?   ?    3.6290   0.7807      ?      ? 
1 1 1   12   18   73 o   2.3300   0.5766   1.7070   0.7894   2.9530   0.8408 -1.247000 1.153000 
1 1 1   12   18   74 o   1.9930   0.5933   2.0240   0.8557   1.9620   0.8220 0.6211000E-01 1.187000 
1 1 1   12   18   75 o   2.0770   0.6190   1.8350   0.8293   2.3190   0.9192 -0.4838000 1.238000 
1 1 1   12   18   76 o   2.8100   0.6748   2.3660   0.9425   3.2540   0.9660 -0.8881000 1.350000 
1 1 1   12   18   77 o   2.8400   0.6515   2.3040   0.9212   3.3760   0.9215 -1.071000 1.303000 
1 1 1   12   18   78 o   2.9010   0.6447   3.4030   0.9466   2.3990   0.8754 1.004000 1.289000 
1 1 1   12   18   79 o   2.0150   0.5548   2.0380   0.7452   1.9920   0.8221 0.4585000E-01 1.110000 
1 1 1   12   18   80 o   2.9250   0.5722   2.5740   0.7773   3.2770   0.8398 -0.7024000 1.144000 
1 1 1   12   18   81 o   2.8580   0.5720   2.6570   0.7551   3.0590   0.8594 -0.4019000 1.144000 
1 1 1   12   18   82 o   2.6570   0.5706   2.8360   0.7510   2.4770   0.8592 0.3589000 1.141000 
1 1 1   12   20    0 o   7.9660   1.0400   7.9660   1.0400   7.9660   1.0400 0.000000 0.000000 
1 1 1   12   20    1 o   4.0150   1.0180   3.7460   1.4360   4.2850   1.4430 -0.5389000 2.036000 
1 1 1   12   20    2 o   7.1060   0.6765   7.3400   1.1010   6.8720   0.7870 0.4688000 1.353000 
1 1 1   12   20    3 o   3.8760   0.8189   3.3640   1.1560   4.3880   1.1600 -1.024000 1.638000 
1 1 1   12   20    4 o   9.5740   0.4076   9.5450   0.5821   9.6040   0.5708 -0.5862000E-01 0.8153000 
1 1 1   12   20    5 o   2.6080   0.7739   2.6880   1.1160   2.5280   1.0730 0.1597000 1.548000 
1 1 1   12   20    6 f   7.1570   0.5191   7.5330   0.7111   6.7800   0.7566 0.7532000 1.038000 
1 1 1   12   20    7 o   2.8630   0.8260   2.2280   1.0110   3.4980   1.3060 -1.271000 1.652000 
1 1 1   12   20    8 o   3.4580   0.8115   2.3830   1.0200   4.5330   1.2630 -2.150000 1.623000 
1 1 1   12   20    9 o   4.0230   0.8438   3.8970   1.1030   4.1490   1.2780 -0.2515000 1.688000 
1 1 1   12   20   10 o   2.5460   0.7712   2.0120   0.9201   3.0800   1.2380 -1.068000 1.542000 
1 1 1   12   20   11 o   6.7550   0.5610   5.8840   0.7425   7.6270   0.8413 -1.743000 1.122000 
1 1 1   12   20   12 o   4.0620   0.8083   3.1350   1.0790   4.9890   1.2040 -1.854000 1.617000 
1 1 1   12   20   13 o   3.1710   0.7303   2.5810   1.0300   3.7600   1.0360 -1.179000 1.461000 
1 1 1   12   20   14 o   3.0390   0.7537   2.7550   1.0650   3.3220   1.0670 -0.5671000 1.507000 
1 1 1   12   20   15 o   8.4770   0.4111   9.0410   0.5639   7.9120   0.5983 1.129000 0.8222000 
1 1 1   12   20   16 o   3.4110   0.7346   2.5370   1.0060   4.2850   1.0710 -1.748000 1.469000 
1 1 1   12   20   17 o   8.3980   0.3875   8.3810   0.5203   8.4160   0.5745 -0.3491000E-01 0.7751000 
1 1 1   12   20   18 o   2.1170   0.6458   1.5490   0.7539   2.6850   1.0490 -1.136000 1.292000 
1 1 1   12   20   19 o   3.1150   0.7451   2.7680   1.0090   3.4620   1.0960 -0.6942000 1.490000 
1 1 1   12   20   20 f   7.4860   0.4083   8.1000   0.5123   6.8710   0.6359 1.229000 0.8166000 
1 1 1   12   20   21 o   3.2270   0.7500   3.4310   1.0230   3.0230   1.0970 0.4078000 1.500000 
1 1 1   12   20   22 o   5.1400   0.6560   4.6810   0.8276   5.5990   1.0180 -0.9185000 1.312000 
1 1 1   12   20   23 o   3.3540   0.7658   3.6630   0.9752   3.0460   1.1810 0.6165000 1.532000 
1 1 1   12   20   24 o   3.1550   0.8134   2.8320   1.0180   3.4790   1.2690 -0.6479000 1.627000 
1 1 1   12   20   25 o   4.0210   0.7543   3.1510   1.0270   4.8910   1.1050 -1.740000 1.509000 
1 1 1   12   20   26 o   4.2650   0.7560   4.0460   0.9779   4.4840   1.1530 -0.4379000 1.512000 
1 1 1   12   20   27 o   3.2000   0.7309   3.7650   0.9070   2.6350   1.1460 1.130000 1.462000 
1 1 1   12   20   28 o   4.5120   0.6926   3.8130   0.9307   5.2100   1.0260 -1.398000 1.385000 
1 1 1   12   20   29 o   3.3550   0.8051   2.7890   0.9747   3.9220   1.2820 -1.132000 1.610000 
1 1 1   12   20   30 o   6.2950   0.5109   6.3400   0.5009   6.2510   0.8907 0.8916000E-01 1.022000 
1 1 1   12   20   31 o   3.3270   0.7185   3.7340   0.8530   2.9200   1.1560 0.8143000 1.437000 
1 1 1   12   20   32 o   7.0320   0.5212   7.0320   0.5212  ?   ?       ?      ? 
1 1 1   12   20   33 o   4.1950   0.7270   3.4910   0.8981   4.8990   1.1440 -1.408000 1.454000 
1 1 1   12   20   34 o   3.5780   0.9262   3.5780   0.9262  ?   ?       ?      ? 
1 1 1   12   20   35 o   2.5910   0.7571   2.1160   0.9291   3.0650   1.1960 -0.9493000 1.514000 
1 1 1   12   20   36 o   5.2270   0.6749   4.3910   0.9475   6.0630   0.9614 -1.673000 1.350000 
1 1 1   12   20   37 o   3.8990   0.6640   2.0080   0.8381   5.7900   1.0300 -3.781000 1.328000 
1 1 1   12   20   38 o   3.2550   0.8390   3.2550   0.8390  ?   ?       ?      ? 
1 1 1   12   20   39 o   1.9920   0.8200   1.9920   0.8200  ?   ?       ?      ? 
1 1 1   12   20   40 f   1.9890   0.8086   1.9890   0.8086  ?   ?       ?      ? 
1 1 1   12   20   41 o   2.1890   0.6700   1.8680   0.7866   2.5090   1.0850 -0.6410000 1.340000 
1 1 1   12   20   42 o   2.9920   0.7118   1.6360   0.7309   4.3480   1.2220 -2.711000 1.424000 
1 1 1   12   20   43 o   2.4250   0.6483   2.0930   0.8152   2.7560   1.0080 -0.6633000 1.297000 
1 1 1   12   20   44 f   3.0420   0.6710   2.3920   0.8379   3.6910   1.0480 -1.299000 1.342000 
1 1 1   12   20   45 o   3.2030   0.6352   2.2790   0.8174   4.1260   0.9725 -1.847000 1.270000 
1 1 1   12   20   46 o   2.5330   0.6554   1.9230   0.7921   3.1420   1.0440 -1.219000 1.311000 
1 1 1   12   20   47 o   2.3930   0.6408   1.7120   0.7777   3.0750   1.0190 -1.362000 1.282000 
1 1 1   12   20   48 o   3.3690   0.6432   2.5440   0.8998   4.1940   0.9194 -1.649000 1.286000 
1 1 1   12   20   49 f   3.0640   0.6747   3.3050   0.8856   2.8230   1.0180 0.4818000 1.349000 
1 1 1   12   20   50 o   2.4740   0.6642   2.5970   0.8948   2.3520   0.9819 0.2446000 1.328000 
1 1 1   12   20   51 o   2.3350   0.6080   1.4660   0.6940   3.2050   0.9985 -1.739000 1.216000 
1 1 1   12   20   52 o   2.0150   0.6177   1.8340   0.7989   2.1950   0.9423 -0.3612000 1.235000 
1 1 1   12   20   53 o   4.9550   0.4942   4.9610   0.6140   4.9490   0.7746 0.1229000E-01 0.9884000 
1 1 1   12   20   54 o   2.0080   0.5801   2.2750   0.8179   1.7420   0.8230 0.5329000 1.160000 
1 1 1   12   20   55 o   2.5190   0.6140   2.9170   0.8221   2.1200   0.9122 0.7962000 1.228000 
1 1 1   12   20   56 o   1.9890   0.6011   1.8110   0.7563   2.1670   0.9344 -0.3556000 1.202000 
1 1 1   12   20   57 o   3.7350   0.5845   3.6760   0.6643   3.7930   0.9620 -0.1168000 1.169000 
1 1 1   12   20   58 o   2.2590   0.6287   1.7750   0.7584   2.7420   1.0030 -0.9665000 1.257000 
1 1 1   12   20   59 o   4.1780   0.5382   3.4870   0.6894   4.8690   0.8267 -1.382000 1.076000 
1 1 1   12   20   60 o   2.3040   0.6909   2.2130   0.9887   2.3940   0.9654 -0.1814000 1.382000 
1 1 1   12   20   61 o   3.0300   0.7398   2.9440   1.0680   3.1150   1.0240 -0.1709000 1.480000 
1 1 1   12   20   62 o   3.1390   0.7062   2.8440   0.9707   3.4340   1.0260 -0.5895000 1.412000 
1 1 1   12   20   63 o   3.1470   0.7526   2.1370   0.8947   4.1560   1.2100 -2.020000 1.505000 
1 1 1   12   20   64 o   2.2570   0.6878   2.3150   1.0040   2.1980   0.9401 0.1161000 1.376000 
1 1 1   12   20   65 o   4.0730   0.7015   3.8520   1.0870   4.2950   0.8871 -0.4432000 1.403000 
1 1 1   12   20   66 o   2.6020   0.6691   2.0700   0.8858   3.1350   1.0030 -1.065000 1.338000 
1 1 1   12   20   67 f   2.6260   0.6744   2.7800   0.9388   2.4720   0.9684 0.3073000 1.349000 
1 1 1   12   20   68 o   2.1470   0.6362   1.9050   0.8358   2.3890   0.9594 -0.4846000 1.272000 
1 1 1   12   20   69 o   2.0030   0.6513   1.3600   0.6642   2.6450   1.1210 -1.285000 1.303000 
1 1 1   12   20   70 o   3.3420   0.7597   3.2610   0.9091   3.4220   1.2180 -0.1617000 1.519000 
1 1 1   12   20   71 o   2.1850   0.6389   1.8310   0.8157   2.5400   0.9837 -0.7091000 1.278000 
1 1 1   12   20   72 o   2.6540   0.6459   2.8790   0.9655   2.4290   0.8581 0.4492000 1.292000 
1 1 1   12   20   73 o   1.7300   0.5535   1.9860   0.8659   1.4730   0.6898 0.5137000 1.107000 
1 1 1   12   20   74 o   2.2870   0.6212   2.0580   0.8792   2.5160   0.8777 -0.4585000 1.242000 
1 1 1   12   20   75 o   1.6230   0.5422   1.6440   0.7742   1.6030   0.7593 0.4133000E-01 1.084000 
1 1 1   12   22    0 o   1.7830   0.8250   1.7830   0.8250   1.7830   0.8250 0.000000 0.000000 
1 1 1   12   22    1 o   5.0150   0.5422   5.2010   0.7344   4.8300   0.7978 0.3714000 1.084000 
1 1 1   12   22    2 o   2.6970   0.6992   2.6720   0.9773   2.7220   1.0000 -0.5038000E-01 1.398000 
1 1 1   12   22    3 o   3.9770   0.6214   5.2700   0.7038   2.6840   1.0240 2.585000 1.243000 
1 1 1   12   22    4 o   5.3850   0.5098   5.6870   0.6518   5.0830   0.7842 0.6047000 1.020000 
1 1 1   12   22    5 o   2.9160   0.7023   2.3190   0.9349   3.5120   1.0480 -1.193000 1.405000 
1 1 1   12   22    6 o   5.8110   0.4221   5.4150   0.5554   6.2080   0.6358 -0.7939000 0.8442000 
1 1 1   12   22    7 o   3.4800   0.6231   2.6200   0.8928   4.3390   0.8694 -1.720000 1.246000 
1 1 1   12   22    8 o   4.2350   0.5939   4.2000   0.7742   4.2690   0.9010 -0.6946000E-01 1.188000 
1 1 1   12   22    9 o   4.8480   0.5149   3.8640   0.8215   5.8330   0.6210 -1.969000 1.030000 
1 1 1   12   22   10 o   5.6270   0.5110   5.3610   0.6147   5.8940   0.8165 -0.5326000 1.022000 
1 1 1   12   22   11 o   4.5180   0.6249   3.7450   0.9911   5.2910   0.7615 -1.547000 1.250000 
1 1 1   12   22   12 o   2.3240   0.6396   1.5560   0.7369   3.0920   1.0460 -1.535000 1.279000 
1 1 1   12   22   13 o   2.7200   0.6647   2.9020   0.9178   2.5370   0.9618 0.3651000 1.329000 
1 1 1   12   22   14 o   4.1210   0.5897   4.4510   0.7347   3.7900   0.9227 0.6612000 1.179000 
1 1 1   12   22   15 o   1.8810   0.5890   1.7340   0.7873   2.0270   0.8763 -0.2922000 1.178000 
1 1 1   12   22   16 o   2.5990   0.6681   2.4040   0.8968   2.7950   0.9906 -0.3913000 1.336000 
1 1 1   12   22   17 o   4.7600   0.4928   4.9730   0.6203   4.5470   0.7660 0.4257000 0.9857000 
1 1 1   12   22   18 o   2.5630   0.6550   2.6000   0.9056   2.5260   0.9466 0.7481000E-01 1.310000 
1 1 1   12   22   19 o   1.9940   0.6196   2.1210   0.9088   1.8680   0.8426 0.2524000 1.239000 
1 1 1   12   22   20 o   2.6460   0.7169   3.0790   1.0240   2.2140   1.0030 0.8656000 1.434000 
1 1 1   12   22   21 f   3.1930   0.8416   3.0980   1.1930   3.2870   1.1880 -0.1891000 1.683000 
1 1 1   12   22   22 o   2.1640   0.7123   2.2290   1.0200   2.1000   0.9947 0.1291000 1.425000 
1 1 1   12   22   23 o   3.5760   0.8166   3.9680   1.1170   3.1840   1.1920 0.7834000 1.633000 
1 1 1   12   22   24 o   3.1200   0.7194   1.7770   0.8521   4.4620   1.1590 -2.685000 1.439000 
1 1 1   12   22   25 o   2.4910   0.7435   1.6580   0.7916   3.3240   1.2590 -1.666000 1.487000 
1 1 1   12   22   26 o   3.4350   0.7802   3.5090   0.9780   3.3620   1.2160 0.1474000 1.560000 
1 1 1   12   22   27 o   2.7160   0.7580   2.2660   0.8463   3.1660   1.2580 -0.9002000 1.516000 
1 1 1   12   22   28 o   2.4480   0.8682   2.4480   0.8682  ?   ?       ?      ? 
1 1 1   12   22   29 o   2.6690   0.8344   2.6690   0.8344  ?   ?       ?      ? 
1 1 1   12   22   30 o   1.7770   0.7675   1.7770   0.7675  ?   ?       ?      ? 
1 1 1   12   22   31 o   4.9540   0.6984   5.0880   0.7305   4.8200   1.1910 0.2679000 1.397000 
1 1 1   12   22   32 o   3.9460   0.7559   4.2570   0.8930   3.6340   1.2200 0.6228000 1.512000 
1 1 1   12   22   33 o   2.8230   0.7174   2.7130   0.8314   2.9340   1.1690 -0.2208000 1.435000 
1 1 1   12   22   34 o   2.7770   0.7319   2.3610   0.8536   3.1920   1.1890 -0.8309000 1.464000 
1 1 1   12   22   35 o   2.9840   0.7289   2.0770   0.8075   3.8920   1.2140 -1.815000 1.458000 
1 1 1   12   22   36 f   3.8240   0.7109   3.5330   0.7753   4.1150   1.1920 -0.5823000 1.422000 
1 1 1   12   22   37 f   2.8520   0.7607   2.3600   0.8437   3.3440   1.2660 -0.9839000 1.521000 
1 1 1   12   22   38 o   3.4130   0.6968   3.5800   0.6837   3.2460   1.2140 0.3339000 1.394000 
1 1 1   12   22   39 o   2.7950   0.7280   2.7150   0.8230   2.8750   1.2010 -0.1599000 1.456000 
1 1 1   12   22   40 o   2.4220   0.6745   2.2730   0.8015   2.5700   1.0850 -0.2966000 1.349000 
1 1 1   12   22   41 o   2.5750   0.7058   2.0810   0.8167   3.0690   1.1510 -0.9880000 1.412000 
1 1 1   12   22   42 o   3.1590   0.6962   3.2790   0.7900   3.0400   1.1470 0.2383000 1.392000 
1 1 1   12   22   43 o   3.1860   0.7015   2.6760   0.8009   3.6970   1.1520 -1.021000 1.403000 
1 1 1   12   22   44 o   3.2250   0.6930   2.3910   0.8262   4.0590   1.1130 -1.668000 1.386000 
1 1 1   12   22   45 o   2.1240   0.6083   1.7070   0.7383   2.5410   0.9669 -0.8340000 1.217000 
1 1 1   12   22   46 o   2.0870   0.5969   1.3590   0.6446   2.8150   1.0050 -1.456000 1.194000 
1 1 1   12   22   47 o   2.5100   0.6467   2.3870   0.8233   2.6330   0.9975 -0.2465000 1.293000 
1 1 1   12   22   48 o   2.1670   0.6178   2.0710   0.8059   2.2630   0.9365 -0.1920000 1.236000 
1 1 1   12   22   49 o   3.0060   0.6422   3.0070   0.7903   3.0050   1.0120 0.2005000E-02 1.284000 
1 1 1   12   22   50 o   2.9960   0.5706   1.7420   0.7431   4.2510   0.8662 -2.509000 1.141000 
1 1 1   12   22   51 f   2.3760   0.6242   2.0410   0.7873   2.7110   0.9690 -0.6695000 1.248000 
1 1 1   12   22   52 o   3.0630   0.5831   1.8520   0.7718   4.2730   0.8742 -2.421000 1.166000 
1 1 1   12   22   53 o   1.9010   0.5790   1.7720   0.7554   2.0290   0.8775 -0.2563000 1.158000 
1 1 1   12   22   54 o   2.5690   0.6045   1.7230   0.7410   3.4150   0.9553 -1.692000 1.209000 
1 1 1   12   22   55 o   1.9360   0.5661   1.2000   0.5876   2.6730   0.9678 -1.473000 1.132000 
1 1 1   12   22   56 o   2.2350   0.6393   2.0360   0.8407   2.4330   0.9634 -0.3972000 1.279000 
1 1 1   12   22   57 o   2.4490   0.6489   2.3170   0.8624   2.5810   0.9698 -0.2633000 1.298000 
1 1 1   12   22   58 o   3.3670   0.6284   2.8460   0.8692   3.8890   0.9077 -1.043000 1.257000 
1 1 1   12   22   59 o   2.4990   0.6325   2.7160   0.8313   2.2830   0.9535 0.4328000 1.265000 
1 1 1   12   22   60 o   3.7180   0.5907   3.6230   0.7057   3.8120   0.9474 -0.1895000 1.181000 
1 1 1   12   22   61 o   2.0530   0.6415   1.8050   0.7513   2.3000   1.0400 -0.4953000 1.283000 
1 1 1   12   22   62 o   2.3090   0.6553   2.3500   0.8077   2.2680   1.0320 0.8221000E-01 1.311000 
1 1 1   12   22   63 f   2.8600   0.6847   1.5400   0.7006   4.1790   1.1770 -2.640000 1.369000 
1 1 1   12   22   64 o   2.6380   0.7194   2.6070   1.0370   2.6690   0.9969 -0.6259000E-01 1.439000 
1 1 1   12   22   65 o   1.9490   0.6210   2.0330   0.9218   1.8650   0.8323 0.1674000 1.242000 
1 1 1   12   22   66 o   2.7310   0.6729   3.1710   0.9443   2.2900   0.9589 0.8815000 1.346000 
1 1 1   12   24    0 o   1.8350   0.8105   1.8350   0.8105   1.8350   0.8105 0.000000 0.000000 
1 1 1   12   24    1 o   2.8120   0.6640   2.7830   0.9227   2.8420   0.9550 -0.5911000E-01 1.328000 
1 1 1   12   24    2 o   2.1460   0.6270   1.9930   0.8515   2.3000   0.9207 -0.3073000 1.254000 
1 1 1   12   24    3 o   1.7740   0.5600   1.6610   0.7460   1.8880   0.8354 -0.2265000 1.120000 
1 1 1   12   24    4 o   2.6580   0.6213   1.9970   0.8201   3.3190   0.9334 -1.322000 1.243000 
1 1 1   12   24    5 o   2.5780   0.5779   1.6950   0.7551   3.4600   0.8751 -1.765000 1.156000 
1 1 1   12   24    6 o   1.7780   0.5509   1.2330   0.6053   2.3220   0.9207 -1.089000 1.102000 
1 1 1   12   24    7 o   3.3980   0.6432   2.8720   0.9419   3.9230   0.8762 -1.051000 1.286000 
1 1 1   12   24    8 o   1.9020   0.5924   1.8280   0.8167   1.9770   0.8584 -0.1493000 1.185000 
1 1 1   12   24    9 o   2.6600   0.6500   2.6720   0.8992   2.6480   0.9390 0.2443000E-01 1.300000 
1 1 1   12   24   10 o   1.9300   0.5917   1.6780   0.7614   2.1820   0.9059 -0.5038000 1.183000 
1 1 1   12   24   11 o   2.1390   0.6201   1.7570   0.7797   2.5200   0.9644 -0.7634000 1.240000 
1 1 1   12   24   12 o   2.2690   0.6153   2.0760   0.8007   2.4620   0.9346 -0.3865000 1.231000 
1 1 1   12   24   13 o   1.7920   0.5514   1.9020   0.7782   1.6820   0.7815 0.2203000 1.103000 
1 1 1   12   24   14 o   2.8510   0.6552   2.9820   0.8756   2.7190   0.9751 0.2633000 1.310000 
1 1 1   12   24   15 o   3.5540   0.6638   3.3210   0.7744   3.7880   1.0780 -0.4667000 1.328000 
1 1 1   12   24   16 o   2.0860   0.6341   1.6220   0.7241   2.5510   1.0410 -0.9293000 1.268000 
1 1 1   12   24   17 o   2.3610   0.6665   1.7570   0.7552   2.9660   1.0980 -1.209000 1.333000 
1 1 1   12   24   18 o   3.0990   0.6321   2.0700   0.8174   4.1280   0.9643 -2.058000 1.264000 
1 1 1   12   24   19 o   2.4970   0.7005   1.9210   0.7883   3.0740   1.1580 -1.153000 1.401000 
1 1 1   12   24   20 o   3.6100   0.6612   1.9800   0.8015   5.2400   1.0520 -3.260000 1.322000 
1 1 1   12   24   21 o   2.7260   0.6957   2.0210   0.8145   3.4310   1.1280 -1.409000 1.391000 
1 1 1   12   24   22 o   2.4380   0.7003   1.9490   0.7995   2.9260   1.1500 -0.9767000 1.401000 
1 1 1   12   24   23 o   2.4620   0.6677   2.3330   0.8284   2.5900   1.0470 -0.2570000 1.335000 
1 1 1   12   24   24 o   1.9790   0.6112   1.8310   0.7664   2.1270   0.9522 -0.2960000 1.222000 
1 1 1   12   24   25 o   3.1080   0.6889   2.7510   0.8361   3.4640   1.0950 -0.7131000 1.378000 
1 1 1   12   24   26 f   2.8980   0.6423   1.7760   0.7653   4.0190   1.0320 -2.244000 1.285000 
1 1 1   12   24   27 o   3.2110   0.7254   3.3820   0.9638   3.0400   1.0840 0.3420000 1.451000 
1 1 1   12   24   28 o   3.3590   0.6806   3.9360   0.8570   2.7830   1.0580 1.154000 1.361000 
1 1 1   12   24   29 o   4.9170   0.5156   4.2210   0.6474   5.6140   0.8027 -1.394000 1.031000 
1 1 1   12   24   30 o   3.0950   0.6822   2.4800   0.8611   3.7100   1.0580 -1.230000 1.364000 
1 1 1   12   24   31 f   2.3770   0.6527   2.2610   0.8230   2.4920   1.0130 -0.2310000 1.305000 
1 1 1   12   24   32 o   2.3020   0.6514   2.1310   0.8226   2.4730   1.0100 -0.3422000 1.303000 
1 1 1   12   24   33 o   2.1350   0.5956   2.4250   0.8261   1.8450   0.8583 0.5805000 1.191000 
1 1 1   12   24   34 o   2.0120   0.6092   1.9500   0.7899   2.0750   0.9277 -0.1256000 1.218000 
1 1 1   12   24   35 o   1.9050   0.5962   1.7750   0.7588   2.0360   0.9198 -0.2609000 1.192000 
1 1 1   12   24   36 o   2.3390   0.6722   2.2090   0.8257   2.4690   1.0610 -0.2593000 1.344000 
1 1 1   12   24   37 o   2.1160   0.6377   1.5940   0.7188   2.6390   1.0530 -1.045000 1.275000 
1 1 1   12   24   38 o   2.7500   0.6599   1.7230   0.7481   3.7770   1.0870 -2.054000 1.320000 
1 1 1   12   24   39 o   2.3360   0.6627   1.9660   0.7779   2.7060   1.0730 -0.7400000 1.325000 
1 1 1   12   24   40 o   2.7000   0.6639   1.6370   0.7227   3.7620   1.1140 -2.125000 1.328000 
1 1 1   12   24   41 o   1.6660   0.5374   1.7760   0.7486   1.5560   0.7712 0.2190000 1.075000 
1 1 1   12   24   42 o   2.0450   0.6295   1.5070   0.6906   2.5840   1.0530 -1.077000 1.259000 
1 1 1   12   24   43 o   3.6020   0.5873   1.8830   0.7833   5.3210   0.8754 -3.438000 1.175000 
1 1 1   12   24   44 f   2.7540   0.6963   1.8070   0.7685   3.7000   1.1610 -1.893000 1.393000 
1 1 1   12   24   45 o   2.2570   0.6606   2.0040   0.7983   2.5090   1.0530 -0.5044000 1.321000 
1 1 1   12   24   46 o   2.3920   0.6601   2.1210   0.7961   2.6620   1.0530 -0.5407000 1.320000 
1 1 1   12   24   47 o   2.2430   0.6076   2.5460   0.8584   1.9390   0.8601 0.6062000 1.215000 
1 1 1   12   24   48 o   3.4440   0.6296   3.1860   0.8465   3.7010   0.9321 -0.5150000 1.259000 
1 1 1   12   24   49 o   1.8510   0.5716   1.9980   0.8257   1.7030   0.7906 0.2950000 1.143000 
1 1 1   12   24   50 o   2.7510   0.6347   2.6830   0.8164   2.8180   0.9721 -0.1351000 1.269000 
1 1 1   12   24   51 o   2.4200   0.6315   2.0290   0.7944   2.8120   0.9820 -0.7825000 1.263000 
1 1 1   12   24   52 o   2.0010   0.5952   1.9420   0.7840   2.0590   0.8957 -0.1169000 1.190000 
1 1 1   12   24   53 o   3.2570   0.7226   2.9260   0.7838   3.5870   1.2140 -0.6614000 1.445000 
1 1 1   12   24   54 o   2.2410   0.6496   2.1380   0.8011   2.3430   1.0230 -0.2049000 1.299000 
1 1 1   12   24   55 o   2.3790   0.6436   1.8580   0.7748   2.9010   1.0280 -1.043000 1.287000 
1 1 1   12   26    0 o   2.0750   0.8815   2.0750   0.8815   2.0750   0.8815 0.000000 0.000000 
1 1 1   12   26    1 o   3.0630   0.6641   3.5170   0.9461   2.6100   0.9323 0.9068000 1.328000 
1 1 1   12   26    2 o   3.0880   0.7344   2.3500   0.9511   3.8260   1.1190 -1.476000 1.469000 
1 1 1   12   26    3 o   2.5120   0.6322   2.5810   0.8358   2.4430   0.9488 0.1380000 1.264000 
1 1 1   12   26    4 o   2.3140   0.5806   1.5510   0.7149   3.0770   0.9150 -1.526000 1.161000 
1 1 1   12   26    5 o   1.8610   0.5681   1.4180   0.6722   2.3040   0.9160 -0.8862000 1.136000 
1 1 1   12   26    6 o   2.3570   0.6228   2.5430   0.8637   2.1700   0.8975 0.3725000 1.246000 
1 1 1   12   26    7 o   1.7790   0.5541   1.4890   0.6907   2.0690   0.8666 -0.5800000 1.108000 
1 1 1   12   26    8 f   2.3550   0.6627   1.5380   0.7037   3.1710   1.1230 -1.633000 1.325000 
1 1 1   12   26    9 o   1.8280   0.5953   1.5970   0.7271   2.0580   0.9428 -0.4612000 1.191000 
1 1 1   12   26   10 o   2.2900   0.6547   2.0090   0.8088   2.5710   1.0300 -0.5618000 1.309000 
1 1 1   12   26   11 o   3.3010   0.6855   3.4390   0.7630   3.1630   1.1390 0.2767000 1.371000 
1 1 1   12   26   12 o   2.9500   0.6751   2.2980   0.8423   3.6010   1.0550 -1.303000 1.350000 
1 1 1   12   26   13 o   2.2270   0.6306   1.4960   0.6870   2.9580   1.0580 -1.463000 1.261000 
1 1 1   12   26   14 o   1.6780   0.5394   1.6260   0.7314   1.7300   0.7930 -0.1035000 1.079000 
1 1 1   12   26   15 o   2.0200   0.5847   1.6790   0.7494   2.3610   0.8978 -0.6820000 1.169000 
1 1 1   12   26   16 o   1.9160   0.5685   1.5190   0.7013   2.3120   0.8949 -0.7925000 1.137000 
1 1 1   12   26   17 o   2.9730   0.7200   2.9090   0.9459   3.0370   1.0860 -0.1276000 1.440000 
1 1 1   12   26   18 o   2.1220   0.6318   2.1680   0.8282   2.0750   0.9542 0.9264000E-01 1.264000 
1 1 1   12   26   19 o   2.1540   0.6262   1.4390   0.6751   2.8680   1.0550 -1.428000 1.252000 
1 1 1   12   26   20 o   2.9480   0.6449   2.0020   0.7986   3.8940   1.0130 -1.892000 1.290000 
1 1 1   12   26   21 o   2.1560   0.6248   1.5340   0.7067   2.7780   1.0310 -1.244000 1.250000 
1 1 1   12   26   22 o   1.9110   0.6001   1.7040   0.7585   2.1180   0.9300 -0.4144000 1.200000 
1 1 1   12   26   23 o   2.1620   0.6488   1.7490   0.8137   2.5760   1.0110 -0.8271000 1.298000 
1 1 1   12   26   24 o   2.2260   0.6446   1.7240   0.7555   2.7290   1.0450 -1.005000 1.289000 
1 1 1   12   26   25 o   2.0350   0.6161   1.6950   0.7452   2.3740   0.9813 -0.6790000 1.232000 
1 1 1   12   26   26 f   3.0150   0.6403   1.9840   0.7917   4.0450   1.0070 -2.061000 1.281000 
1 1 1   12   26   27 o   2.2670   0.6568   1.7800   0.8025   2.7540   1.0400 -0.9740000 1.314000 
1 1 1   12   26   28 o   2.7580   0.6598   2.8070   0.8252   2.7090   1.0300 0.9736000E-01 1.320000 
1 1 1   12   26   29 o   1.9600   0.6042   1.6910   0.7356   2.2290   0.9587 -0.5375000 1.208000 
1 1 1   12   26   30 o   3.2050   0.6936   2.2170   0.8304   4.1920   1.1110 -1.975000 1.387000 
1 1 1   12   26   31 o   2.4990   0.6768   2.0060   0.8150   2.9920   1.0810 -0.9866000 1.354000 
1 1 1   12   26   32 o   2.9610   0.7111   2.7190   0.8368   3.2020   1.1500 -0.4826000 1.422000 
1 1 1   12   26   33 o   2.1940   0.6506   1.9000   0.8039   2.4880   1.0230 -0.5875000 1.301000 
1 1 1   12   26   34 o   2.2680   0.6479   2.1670   0.8321   2.3690   0.9933 -0.2021000 1.296000 
1 1 1   12   26   35 o   2.4420   0.6645   2.2490   0.8268   2.6340   1.0410 -0.3852000 1.329000 
1 1 1   12   26   36 o   3.0310   0.6508   1.9720   0.8226   4.0890   1.0090 -2.117000 1.302000 
1 1 1   12   26   37 o   2.0480   0.6432   1.5980   0.7353   2.4980   1.0550 -0.8998000 1.286000 
1 1 1   12   26   38 o   2.1500   0.6477   1.8260   0.7967   2.4740   1.0210 -0.6480000 1.295000 
1 1 1   12   26   39 f   2.7070   0.6138   1.3480   0.6447   4.0660   1.0450 -2.718000 1.228000 
1 1 1   12   26   40 o   1.4720   0.5202   1.1500   0.5774   1.7940   0.8656 -0.6437000 1.040000 
1 1 1   12   28    0 o   1.2540   0.6140   1.2540   0.6140   1.2540   0.6140 0.000000 0.000000 
1 1 1   12   28    1 o   1.9190   0.5663   2.1340   0.8507   1.7050   0.7477 0.4289000 1.133000 
1 1 1   12   28    2 o   2.3080   0.6015   2.2690   0.8350   2.3460   0.8659 -0.7723000E-01 1.203000 
1 1 1   12   28    3 o   2.0290   0.5799   2.0700   0.8331   1.9880   0.8069 0.8190000E-01 1.160000 
1 1 1   12   28    4 o   1.5820   0.5060   1.3380   0.6445   1.8260   0.7802 -0.4883000 1.012000 
1 1 1   12   28    5 o   3.1950   0.6990   2.3800   0.8677   4.0110   1.0960 -1.632000 1.398000 
1 1 1   12   28    6 o   1.8350   0.6020   2.0370   0.8935   1.6330   0.8069 0.4043000 1.204000 
1 1 1   13    1    0 o   4.5050   0.1935   4.5050   0.1935   4.5050   0.1935 0.000000 0.000000 
1 1 1   13    1    1 o   7.2170   0.1051   7.2920   0.1499   7.1420   0.1475 0.1508000 0.2103000 
1 1 1   13    1    2 o   5.7550   0.1158   5.7780   0.1650   5.7310   0.1626 0.4710000E-01 0.2317000 
1 1 1   13    1    3 o   5.6020   0.1197   5.6530   0.1702   5.5520   0.1682 0.1005000 0.2393000 
1 1 1   13    1    4 o   7.6730   0.1001   7.7520   0.1383   7.5940   0.1449 0.1576000 0.2003000 
1 1 1   13    1    5 o   14.200   0.1045   14.200   0.1517   14.190   0.1437 0.6282000E-02 0.2090000 
1 1 1   13    1    6 o   6.7000   0.1124   6.7300   0.1672   6.6700   0.1503 0.6035000E-01 0.2248000 
1 1 1   13    1    7 f   10.120   0.1010   10.160   0.1495   10.080   0.1360 0.7746000E-01 0.2021000 
1 1 1   13    1    8 f   3.0150   0.2020   3.0840   0.3045   2.9470   0.2655 0.1372000 0.4039000 
1 1 1   13    1    9 o   0.8222   0.2725   0.9614   0.4322   0.6830   0.3320 0.2784000 0.5450000 
1 1 1   13    1   10 o   5.4540   0.1518   5.4730   0.1908   5.4350   0.2361 0.3806000E-01 0.3035000 
1 1 1   13    1   11 o   5.6530   0.1510   5.4750   0.2011   5.8310   0.2253 -0.3559000 0.3020000 
1 1 1   13    1   12 o   5.0770   0.1605   5.0540   0.2104   5.0990   0.2424 -0.4573000E-01 0.3210000 
1 1 1   13    1   13 o   10.850   0.1025   10.850   0.1536   10.850   0.1359 -0.3171000E-02 0.2051000 
1 1 1   13    1   14 o   2.4740   0.2922   2.5280   0.4922   2.4190   0.3150 0.1092000 0.5844000 
1 1 1   13    1   15 o   10.710   0.1252   10.720   0.1922   10.700   0.1607 0.1631000E-01 0.2505000 
1 1 1   13    1   16 o   12.250   0.1270   12.220   0.1941   12.290   0.1639 -0.6774000E-01 0.2540000 
1 1 1   13    1   17 o   14.740   0.1798   14.870   0.3148   14.600   0.1737 0.2725000 0.3595000 
1 1 1   13    1   18 o   5.9090   0.2245   5.9260   0.4212   5.8910   0.1556 0.3562000E-01 0.4490000 
1 1 1   13    1   19 o   1.2710   0.3513   1.2400   0.5367   1.3020   0.4533 -0.6189000E-01 0.7025000 
1 1 1   13    1   20 o   13.440   0.1461   13.370   0.2559   13.510   0.1413 -0.1332000 0.2923000 
1 1 1   13    1   21 o   4.0060   0.2351   4.3780   0.4032   3.6350   0.2417 0.7435000 0.4701000 
1 1 1   13    1   22 o   6.4820   0.1497   6.4890   0.2467   6.4750   0.1697 0.1353000E-01 0.2994000 
1 1 1   13    1   23 o   6.6430   0.1491   6.7210   0.2403   6.5650   0.1767 0.1561000 0.2982000 
1 1 1   13    1   24 o   2.6150   0.3037   2.5470   0.5244   2.6830   0.3066 -0.1354000 0.6074000 
1 1 1   13    1   25 o   9.9440   0.1251   9.9570   0.2068   9.9320   0.1409 0.2579000E-01 0.2503000 
1 1 1   13    1   26 o   10.610   0.1256   10.540   0.2076   10.680   0.1414 -0.1464000 0.2512000 
1 1 1   13    1   27 o   7.3100   0.1242   7.2780   0.2057   7.3420   0.1393 -0.6433000E-01 0.2485000 
1 1 1   13    1   28 o   2.7570   0.3040   2.7740   0.4590   2.7390   0.3988 0.3538000E-01 0.6080000 
1 1 1   13    1   29 o   9.5950   0.1346   9.5350   0.1820   9.6550   0.1983 -0.1200000 0.2691000 
1 1 1   13    1   30 o   3.9650   0.2202   3.7030   0.3486   4.2280   0.2691 -0.5249000 0.4404000 
1 1 1   13    1   31 o   8.5280   0.1376   8.6050   0.2225   8.4510   0.1619 0.1544000 0.2752000 
1 1 1   13    1   32 o   4.8160   0.2549   5.5300   0.4423   4.1020   0.2536 1.428000 0.5098000 
1 1 1   13    1   33 o   2.3580   0.3883   2.6310   0.6194   2.0850   0.4685 0.5459000 0.7766000 
1 1 1   13    1   34 o   10.260   0.1174   10.410   0.1786   10.110   0.1523 0.3055000 0.2347000 
1 1 1   13    1   35 o   3.9020   0.2197   3.9800   0.3368   3.8230   0.2822 0.1573000 0.4394000 
1 1 1   13    1   36 o   13.690   0.1239   13.680   0.1743   13.690   0.1762 -0.1363000E-01 0.2479000 
1 1 1   13    1   37 o   3.9500   0.2037   4.1800   0.3203   3.7190   0.2519 0.4613000 0.4075000 
1 1 1   13    1   38 o   23.310   0.1402   23.200   0.2030   23.410   0.1933 -0.2152000 0.2803000 
1 1 1   13    1   39 o   13.230   0.1135   13.200   0.1743   13.250   0.1454 -0.4383000E-01 0.2270000 
1 1 1   13    1   40 o   7.5640   0.1291   7.4770   0.2105   7.6510   0.1494 -0.1742000 0.2581000 
1 1 1   13    1   41 o   15.900   0.1164   16.000   0.1738   15.810   0.1549 0.1839000 0.2328000 
1 1 1   13    1   42 o   16.820   0.1154   16.820   0.1787   16.820   0.1460 0.5033000E-02 0.2307000 
1 1 1   13    1   43 o   9.5140   0.1510   9.6250   0.1627   9.4040   0.2545 0.2202000 0.3021000 
1 1 1   13    1   44 o   10.170   0.1233   10.040   0.1863   10.290   0.1615 -0.2412000 0.2465000 
1 1 1   13    1   45 o   5.6040   0.1666   5.3380   0.2731   5.8710   0.1909 -0.5324000 0.3332000 
1 1 1   13    1   46 o   25.780   0.1403   25.810   0.1883   25.760   0.2080 0.4686000E-01 0.2806000 
1 1 1   13    1   47 o   12.170   0.1071   12.330   0.1537   12.020   0.1492 0.3101000 0.2143000 
1 1 1   13    1   48 o   17.480   0.1313   17.560   0.1771   17.400   0.1938 0.1652000 0.2626000 
1 1 1   13    1   49 o   11.180   0.1179   10.870   0.1755   11.490   0.1576 -0.6154000 0.2359000 
1 1 1   13    1   50 o   11.070   0.1109   10.940   0.1582   11.210   0.1553 -0.2661000 0.2217000 
1 1 1   13    1   51 o   9.1040   0.1130   9.0340   0.1704   9.1730   0.1486 -0.1384000 0.2261000 
1 1 1   13    1   52 o   5.6560   0.1830   5.6260   0.3039   5.6850   0.2040 -0.5884000E-01 0.3661000 
1 1 1   13    1   53 o   5.9670   0.1757   5.7700   0.2974   6.1630   0.1872 -0.3927000 0.3514000 
1 1 1   13    1   54 o   1.1490   0.3692   1.1980   0.5577   1.1000   0.4838 0.9858000E-01 0.7383000 
1 1 1   13    1   55 o   24.530   0.1409   24.570   0.2132   24.490   0.1843 0.8670000E-01 0.2818000 
1 1 1   13    1   56 o   10.110   0.1234   10.280   0.1881   9.9390   0.1596 0.3450000 0.2467000 
1 1 1   13    1   57 o   3.5490   0.2608   3.7180   0.3919   3.3800   0.3442 0.3380000 0.5216000 
1 1 1   13    1   58 o   3.9390   0.2292   4.0870   0.3246   3.7910   0.3237 0.2960000 0.4584000 
1 1 1   13    1   59 o   4.3660   0.2217   4.6190   0.2961   4.1130   0.3299 0.5052000 0.4433000 
1 1 1   13    1   60 o   6.5830   0.1978   6.6150   0.2354   6.5510   0.3178 0.6422000E-01 0.3955000 
1 1 1   13    1   61 o   7.8470   0.1716   8.0590   0.2013   7.6340   0.2779 0.4253000 0.3432000 
1 1 1   13    1   62 o   11.140   0.1461   11.040   0.1825   11.230   0.2281 -0.1933000 0.2921000 
1 1 1   13    1   63 o   11.930   0.1309   12.160   0.1978   11.710   0.1714 0.4541000 0.2618000 
1 1 1   13    1   64 o   11.970   0.1255   11.860   0.1813   12.070   0.1735 -0.2044000 0.2509000 
1 1 1   13    1   65 o   5.1700   0.2999   5.9760   0.2792   4.3650   0.5309 1.611000 0.5998000 
1 1 1   13    1   66 o   9.8840   0.1844   10.120   0.1981   9.6500   0.3110 0.4678000 0.3687000 
1 1 1   13    1   67 o   1.6800   0.4264   1.1830   0.5503   2.1770   0.6514 -0.9937000 0.8528000 
1 1 1   13    1   68 o   1.5310   0.4669   1.6550   0.7123   1.4060   0.6038 0.2490000 0.9338000 
1 1 1   13    1   69 o   9.2840   0.1731   9.0390   0.2788   9.5290   0.2051 -0.4903000 0.3461000 
1 1 1   13    1   70 o   1.7430   0.4726   2.1360   0.7241   1.3500   0.6075 0.7864000 0.9452000 
1 1 1   13    1   71 o   8.2750   0.1862   7.8990   0.2743   8.6520   0.2519 -0.7532000 0.3724000 
1 1 1   13    1   72 o   11.600   0.1411   11.420   0.2022   11.790   0.1969 -0.3685000 0.2822000 
1 1 1   13    1   73 o   3.8380   0.3272   3.6540   0.5056   4.0210   0.4153 -0.3664000 0.6543000 
1 1 1   13    1   74 o   5.1570   0.2918   4.8940   0.4541   5.4200   0.3664 -0.5258000 0.5835000 
1 1 1   13    1   75 o   5.8500   0.2559   5.7720   0.3871   5.9280   0.3349 -0.1556000 0.5118000 
1 1 1   13    1   76 o   8.8940   0.1811   9.0070   0.2526   8.7810   0.2595 0.2253000 0.3622000 
1 1 1   13    1   77 o   6.4650   0.2266   6.1920   0.3544   6.7370   0.2824 -0.5445000 0.4531000 
1 1 1   13    1   78 o   3.2070   0.4377   2.5780   0.7316   3.8370   0.4808 -1.259000 0.8754000 
1 1 1   13    1   79 o   11.460   0.1595   11.660   0.2188   11.250   0.2321 0.4172000 0.3190000 
1 1 1   13    1   80 o   10.600   0.1620   10.430   0.2287   10.760   0.2297 -0.3276000 0.3241000 
1 1 1   13    1   81 o   4.2960   0.3157   4.3140   0.4666   4.2780   0.4252 0.3601000E-01 0.6313000 
1 1 1   13    1   82 o   2.3010   0.4995   2.6640   0.7193   1.9380   0.6932 0.7263000 0.9990000 
1 1 1   13    1   83 o   7.0650   0.2031   6.9900   0.3026   7.1400   0.2710 -0.1502000 0.4062000 
1 1 1   13    1   84 o   4.2240   0.4177   4.4140   0.7073   4.0330   0.4444 0.3814000 0.8353000 
1 1 1   13    1   85 f   4.5650   0.3806   5.1020   0.6127   4.0270   0.4515 1.076000 0.7611000 
1 1 1   13    1   86 o   4.9050   0.2954   4.4640   0.4741   5.3460   0.3527 -0.8822000 0.5909000 
1 1 1   13    1   87 o   2.7230   0.4677   3.4880   0.6089   1.9580   0.7102 1.530000 0.9355000 
1 1 1   13    1   88 o   7.0270   0.2448   7.1950   0.2959   6.8580   0.3902 0.3371000 0.4897000 
1 1 1   13    1   89 o   8.4140   0.2134   8.4510   0.2676   8.3770   0.3326 0.7411000E-01 0.4269000 
1 1 1   13    1   90 o   3.0440   0.4860   3.8370   0.5203   2.2510   0.8211 1.585000 0.9720000 
1 1 1   13    1   91 o   4.7190   0.2856   4.7580   0.4146   4.6790   0.3929 0.7952000E-01 0.5712000 
1 1 1   13    1   92 o   3.6840   0.3698   3.4860   0.5735   3.8810   0.4669 -0.3954000 0.7395000 
1 1 1   13    1   93 o   1.8760   0.4850   1.6260   0.6757   2.1270   0.6959 -0.5012000 0.9700000 
1 1 1   13    1   94 o   3.5100   0.3881   3.3760   0.5855   3.6430   0.5096 -0.2669000 0.7762000 
1 1 1   13    1   95 o   2.1260   0.5259   2.2550   0.7572   1.9970   0.7301 0.2586000 1.052000 
1 1 1   13    1   96 o   2.2170   0.4778   1.6200   0.6893   2.8150   0.6618 -1.195000 0.9555000 
1 1 1   13    1   97 o   2.2380   0.4979   2.1460   0.7311   2.3310   0.6762 -0.1853000 0.9959000 
1 1 1   13    1   98 o   2.3440   0.4909   2.6160   0.6830   2.0710   0.7051 0.5450000 0.9817000 
1 1 1   13    1   99 o   3.9000   0.3760   3.9040   0.5303   3.8970   0.5331 0.6897000E-02 0.7519000 
1 1 1   13    1  100 o   1.8470   0.5103   1.8010   0.7243   1.8940   0.7189 -0.9292000E-01 1.021000 
1 1 1   13    1  101 o   4.8150   0.2805   4.7090   0.4150   4.9210   0.3775 -0.2126000 0.5610000 
1 1 1   13    1  102 o   3.2790   0.4304   2.7930   0.6891   3.7650   0.5159 -0.9720000 0.8609000 
1 1 1   13    1  103 o   1.9850   0.5007   2.3210   0.7370   1.6500   0.6780 0.6715000 1.001000 
1 1 1   13    1  104 o   2.6060   0.4917   2.5460   0.7163   2.6650   0.6737 -0.1196000 0.9834000 
1 1 1   13    1  105 o   1.7300   0.4914   1.8770   0.7243   1.5840   0.6643 0.2933000 0.9828000 
1 1 1   13    3    0 o   5.0230   0.1779   5.0230   0.1779   5.0230   0.1779 0.000000 0.000000 
1 1 1   13    3    1 o   8.9720   0.0994   8.9390   0.1401   9.0060   0.1410 -0.6795000E-01 0.1988000 
1 1 1   13    3    2 o   6.7340   0.1156   6.7290   0.1715   6.7390   0.1550 -0.9631000E-02 0.2312000 
1 1 1   13    3    3 o   2.2710   0.2828   2.2760   0.4281   2.2660   0.3695 0.1055000E-01 0.5655000 
1 1 1   13    3    4 o   2.0510   0.3546   1.8740   0.6050   2.2280   0.3701 -0.3542000 0.7092000 
1 1 1   13    3    5 o   11.670   0.1337   11.450   0.2278   11.890   0.1398 -0.4417000 0.2673000 
1 1 1   13    3    6 o   12.360   0.1083   12.270   0.1645   12.450   0.1409 -0.1742000 0.2166000 
1 1 1   13    3    7 o   15.710   0.1157   15.800   0.1760   15.620   0.1503 0.1799000 0.2314000 
1 1 1   13    3    8 o   16.140   0.1326   16.140   0.1774   16.140   0.1971 0.7284000E-02 0.2652000 
1 1 1   13    3    9 o   9.8110   0.1220   10.010   0.1573   9.6110   0.1866 0.3991000 0.2440000 
1 1 1   13    3   10 o   5.7450   0.1509   5.7180   0.1884   5.7720   0.2357 -0.5365000E-01 0.3017000 
1 1 1   13    3   11 o   7.8050   0.1130   7.6780   0.1651   7.9330   0.1543 -0.2549000 0.2260000 
1 1 1   13    3   12 o   2.0600   0.2966   1.5210   0.4987   2.5980   0.3212 -1.077000 0.5932000 
1 1 1   13    3   13 f   9.7870   0.1085   9.6790   0.1591   9.8960   0.1476 -0.2173000 0.2171000 
1 1 1   13    3   14 o   7.1210   0.1102   7.0160   0.1712   7.2260   0.1387 -0.2102000 0.2204000 
1 1 1   13    3   15 o   4.2060   0.1519   4.1600   0.2435   4.2520   0.1815 -0.9135000E-01 0.3037000 
1 1 1   13    3   16 o   5.2200   0.1312   5.0550   0.2111   5.3860   0.1559 -0.3309000 0.2624000 
1 1 1   13    3   17 o   12.820   0.1290   12.760   0.2195   12.880   0.1354 -0.1234000 0.2579000 
1 1 1   13    3   18 o   5.8730   0.1436   5.7350   0.2490   6.0110   0.1433 -0.2764000 0.2873000 
1 1 1   13    3   19 o   6.5090   0.1607   6.0900   0.2920   6.9270   0.1344 -0.8366000 0.3215000 
1 1 1   13    3   20 o   16.170   0.1310   16.030   0.2142   16.300   0.1507 -0.2651000 0.2619000 
1 1 1   13    3   21 o   10.050   0.1273   10.090   0.2189   10.020   0.1301 0.6662000E-01 0.2547000 
1 1 1   13    3   22 o   8.2870   0.1357   8.3600   0.2334   8.2140   0.1384 0.1451000 0.2714000 
1 1 1   13    3   23 o   4.9720   0.1820   5.2830   0.3286   4.6610   0.1563 0.6217000 0.3639000 
1 1 1   13    3   24 o   7.4200   0.1435   7.5270   0.2610   7.3130   0.1193 0.2132000 0.2870000 
1 1 1   13    3   25 o   12.540   0.1297   12.560   0.2150   12.520   0.1452 0.4107000E-01 0.2595000 
1 1 1   13    3   26 o   3.9860   0.2012   4.3500   0.3717   3.6230   0.1543 0.7274000 0.4025000 
1 1 1   13    3   27 o   8.1500   0.1362   8.2020   0.2478   8.0980   0.1128 0.1035000 0.2723000 
1 1 1   13    3   28 o   15.220   0.1765   15.260   0.2883   15.190   0.2036 0.7211000E-01 0.3529000 
1 1 1   13    3   29 o   8.0700   0.1956   8.0690   0.3208   8.0720   0.2239 -0.2764000E-02 0.3912000 
1 1 1   13    3   30 o   1.2860   0.3998   1.2240   0.5594   1.3480   0.5713 -0.1235000 0.7996000 
1 1 1   13    3   31 o   1.8300   0.4130   2.4320   0.6349   1.2280   0.5285 1.204000 0.8261000 
1 1 1   13    3   32 o   5.9900   0.2047   5.8070   0.3145   6.1730   0.2620 -0.3659000 0.4094000 
1 1 1   13    3   33 o   6.2090   0.2011   6.3800   0.3057   6.0380   0.2614 0.3419000 0.4022000 
1 1 1   13    3   34 f   10.470   0.1556   10.640   0.2266   10.300   0.2132 0.3384000 0.3111000 
1 1 1   13    3   35 o   13.780   0.1537   13.780   0.2271   13.770   0.2070 0.1818000E-01 0.3073000 
1 1 1   13    3   36 o   20.940   0.2218   20.870   0.3761   21.010   0.2350 -0.1406000 0.4435000 
1 1 1   13    3   37 o   10.690   0.2243   10.520   0.3929   10.850   0.2165 -0.3325000 0.4486000 
1 1 1   13    3   38 o   13.050   0.1807   13.440   0.1950   12.670   0.3042 0.7755000 0.3613000 
1 1 1   13    3   39 o   10.350   0.1911   10.570   0.2015   10.130   0.3248 0.4428000 0.3822000 
1 1 1   13    3   40 o   17.040   0.1468   17.050   0.1951   17.040   0.2195 0.8501000E-02 0.2937000 
1 1 1   13    3   41 f   19.500   0.1762   19.380   0.2417   19.630   0.2564 -0.2479000 0.3524000 
1 1 1   13    3   42 o   10.130   0.1680   9.9160   0.2116   10.340   0.2611 -0.4280000 0.3361000 
1 1 1   13    3   43 o   11.650   0.1236   11.460   0.2002   11.840   0.1448 -0.3790000 0.2471000 
1 1 1   13    3   44 o   9.1270   0.1515   9.0770   0.2752   9.1770   0.1267 -0.9952000E-01 0.3030000 
1 1 1   13    3   45 o   8.2250   0.1610   8.1990   0.2939   8.2520   0.1313 -0.5321000E-01 0.3219000 
1 1 1   13    3   46 o   5.3210   0.1446   5.4680   0.2426   5.1750   0.1575 0.2925000 0.2892000 
1 1 1   13    3   47 o   8.8650   0.1151   8.7670   0.1872   8.9620   0.1340 -0.1953000 0.2302000 
1 1 1   13    3   48 o   3.4450   0.2181   3.6270   0.3565   3.2630   0.2514 0.3642000 0.4362000 
1 1 1   13    3   49 o   9.3830   0.1117   9.5000   0.1670   9.2650   0.1486 0.2351000 0.2235000 
1 1 1   13    3   50 o   10.590   0.1070   10.610   0.1623   10.560   0.1394 0.4958000E-01 0.2140000 
1 1 1   13    3   51 o   3.7930   0.2120   3.5370   0.3638   4.0500   0.2178 -0.5131000 0.4240000 
1 1 1   13    3   52 o   9.1850   0.1150   9.2630   0.1772   9.1080   0.1466 0.1554000 0.2300000 
1 1 1   13    3   53 o   7.8290   0.1259   8.0390   0.1960   7.6190   0.1580 0.4209000 0.2518000 
1 1 1   13    3   54 o   10.640   0.1135   10.540   0.1729   10.740   0.1471 -0.2019000 0.2270000 
1 1 1   13    3   55 o   7.9580   0.1288   7.8150   0.2013   8.1010   0.1606 -0.2862000 0.2575000 
1 1 1   13    3   56 o   17.310   0.1154   17.420   0.1667   17.200   0.1595 0.2235000 0.2307000 
1 1 1   13    3   57 o   13.850   0.1126   13.800   0.1649   13.900   0.1534 -0.1036000 0.2253000 
1 1 1   13    3   58 f   6.0240   0.1664   5.7320   0.2697   6.3160   0.1951 -0.5834000 0.3329000 
1 1 1   13    3   59 o   10.540   0.1364   10.540   0.2245   10.540   0.1549 0.3710000E-02 0.2727000 
1 1 1   13    3   60 o   1.6820   0.4064   1.3420   0.6085   2.0220   0.5391 -0.6800000 0.8129000 
1 1 1   13    3   61 o   5.6580   0.2098   5.7390   0.3439   5.5760   0.2405 0.1630000 0.4196000 
1 1 1   13    3   62 o   1.3900   0.4377   1.6450   0.6809   1.1350   0.5501 0.5098000 0.8753000 
1 1 1   13    3   63 o   4.2440   0.2489   4.6650   0.3327   3.8220   0.3703 0.8431000 0.4978000 
1 1 1   13    3   64 o   7.7600   0.1563   8.0030   0.2281   7.5160   0.2139 0.4871000 0.3127000 
1 1 1   13    3   65 f   4.3400   0.3141   4.2380   0.3919   4.4420   0.4909 -0.2044000 0.6282000 
1 1 1   13    3   66 f   2.8870   0.4640   3.2110   0.5220   2.5620   0.7673 0.6488000 0.9280000 
1 1 1   13    3   67 o   1.2470   0.4002   1.2140   0.5652   1.2810   0.5667 -0.6632000E-01 0.8004000 
1 1 1   13    3   68 o   9.4960   0.1486   9.7500   0.2139   9.2420   0.2064 0.5081000 0.2972000 
1 1 1   13    3   69 o   5.3720   0.2586   5.1530   0.3916   5.5910   0.3377 -0.4378000 0.5171000 
1 1 1   13    3   70 o   4.9500   0.2743   5.1190   0.4021   4.7800   0.3732 0.3396000 0.5486000 
1 1 1   13    3   71 f   5.0760   0.2815   4.7780   0.4728   5.3740   0.3058 -0.5959000 0.5631000 
1 1 1   13    3   72 o   6.3240   0.2298   6.4370   0.3596   6.2110   0.2864 0.2256000 0.4597000 
1 1 1   13    3   73 o   9.5120   0.1643   9.3520   0.2546   9.6720   0.2076 -0.3199000 0.3285000 
1 1 1   13    3   74 o   1.5190   0.4644   1.3550   0.6248   1.6840   0.6874 -0.3291000 0.9289000 
1 1 1   13    3   75 o   5.8430   0.2584   5.4680   0.4000   6.2180   0.3274 -0.7504000 0.5169000 
1 1 1   13    3   76 o   2.1160   0.4669   1.6250   0.6763   2.6070   0.6439 -0.9818000 0.9338000 
1 1 1   13    3   77 o   4.4630   0.2891   4.4620   0.4278   4.4650   0.3890 -0.2516000E-02 0.5782000 
1 1 1   13    3   78 o   4.5970   0.3147   4.5540   0.5174   4.6400   0.3585 -0.8592000E-01 0.6295000 
1 1 1   13    3   79 o   2.1280   0.5222   2.4740   0.8002   1.7820   0.6711 0.6926000 1.044000 
1 1 1   13    3   80 o   7.9410   0.2014   8.3540   0.3137   7.5290   0.2528 0.8250000 0.4029000 
1 1 1   13    3   81 o   1.3340   0.4285   1.4710   0.6498   1.1980   0.5587 0.2732000 0.8570000 
1 1 1   13    3   82 o   4.3920   0.3213   4.2030   0.5113   4.5810   0.3893 -0.3775000 0.6426000 
1 1 1   13    3   83 o   6.1420   0.2268   6.0960   0.3505   6.1890   0.2878 -0.9229000E-01 0.4535000 
1 1 1   13    3   84 o   6.8830   0.2087   6.7870   0.3264   6.9780   0.2602 -0.1915000 0.4175000 
1 1 1   13    3   85 o   2.2730   0.4774   2.9580   0.6967   1.5880   0.6529 1.370000 0.9548000 
1 1 1   13    3   86 o   1.8200   0.4919   1.7640   0.7103   1.8760   0.6808 -0.1117000 0.9839000 
1 1 1   13    3   87 o   6.3460   0.2434   6.5610   0.3883   6.1310   0.2938 0.4303000 0.4869000 
1 1 1   13    3   88 o   3.1030   0.4709   3.9350   0.6315   2.2700   0.6988 1.665000 0.9418000 
1 1 1   13    3   89 o   6.1230   0.2541   5.7040   0.3846   6.5430   0.3323 -0.8394000 0.5083000 
1 1 1   13    3   90 o   1.8050   0.4976   1.7860   0.7173   1.8230   0.6899 -0.3722000E-01 0.9952000 
1 1 1   13    3   91 o   3.0160   0.5015   3.1850   0.6391   2.8470   0.7730 0.3379000 1.003000 
1 1 1   13    3   92 o   1.3090   0.4328   1.4440   0.6457   1.1740   0.5765 0.2697000 0.8656000 
1 1 1   13    3   93 o   1.8230   0.5164   2.0420   0.7476   1.6040   0.7125 0.4381000 1.033000 
1 1 1   13    3   94 o   2.3570   0.5162   2.5810   0.7395   2.1330   0.7205 0.4480000 1.032000 
1 1 1   13    3   95 o   1.9970   0.5172   2.4570   0.7973   1.5370   0.6590 0.9194000 1.034000 
1 1 1   13    3   96 o   2.0600   0.4878   2.5370   0.7213   1.5830   0.6568 0.9532000 0.9756000 
1 1 1   13    3   97 o   2.4220   0.4720   1.8890   0.7340   2.9550   0.5937 -1.066000 0.9440000 
1 1 1   13    3   98 o   1.6780   0.4778   2.0820   0.7444   1.2750   0.5994 0.8075000 0.9557000 
1 1 1   13    3   99 o   1.9830   0.5253   2.2290   0.7686   1.7380   0.7162 0.4910000 1.051000 
1 1 1   13    3  100 o   2.4130   0.4994   2.9660   0.7098   1.8600   0.7028 1.106000 0.9988000 
1 1 1   13    3  101 o   4.4930   0.3106   4.4920   0.4539   4.4950   0.4242 -0.3050000E-02 0.6213000 
1 1 1   13    3  102 o   2.0500   0.4994   1.4550   0.6513   2.6460   0.7571 -1.191000 0.9987000 
1 1 1   13    3  103 o   3.1270   0.4832   2.8770   0.7112   3.3760   0.6543 -0.4998000 0.9664000 
1 1 1   13    3  104 o   1.9820   0.5041   2.3040   0.7503   1.6590   0.6735 0.6451000 1.008000 
1 1 1   13    5    0 o   1.5230   0.5042   1.5230   0.5042   1.5230   0.5042 0.000000 0.000000 
1 1 1   13    5    1 o   3.4150   0.1959   3.2910   0.2796   3.5380   0.2743 -0.2472000 0.3917000 
1 1 1   13    5    2 o   3.2780   0.2075   3.2950   0.2890   3.2610   0.2978 0.3440000E-01 0.4150000 
1 1 1   13    5    3 o   9.1950   0.1157   9.1790   0.1640   9.2120   0.1632 -0.3291000E-01 0.2314000 
1 1 1   13    5    4 o   9.8770   0.1112   9.8910   0.1556   9.8640   0.1589 0.2713000E-01 0.2224000 
1 1 1   13    5    5 o   9.6440   0.1418   9.6840   0.2338   9.6050   0.1605 0.7891000E-01 0.2836000 
1 1 1   13    5    6 f   10.710   0.1460   10.780   0.2427   10.630   0.1625 0.1420000 0.2921000 
1 1 1   13    5    7 o   7.5470   0.1530   7.4650   0.2542   7.6280   0.1704 -0.1634000 0.3060000 
1 1 1   13    5    8 o   3.9730   0.1691   4.0400   0.2272   3.9060   0.2504 0.1332000 0.3381000 
1 1 1   13    5    9 o   11.590   0.1120   11.580   0.1548   11.610   0.1618 -0.3463000E-01 0.2240000 
1 1 1   13    5   10 o   1.6070   0.3654   1.7840   0.4671   1.4300   0.5620 0.3538000 0.7308000 
1 1 1   13    5   11 o   4.5130   0.1888   4.7470   0.2012   4.2790   0.3195 0.4679000 0.3775000 
1 1 1   13    5   12 o   3.6580   0.1732   3.8340   0.2332   3.4830   0.2561 0.3515000 0.3464000 
1 1 1   13    5   13 o   6.6550   0.1153   6.5110   0.1634   6.7990   0.1626 -0.2882000 0.2305000 
1 1 1   13    5   14 f   13.160   0.1101   13.250   0.1600   13.070   0.1514 0.1816000 0.2203000 
1 1 1   13    5   15 o   3.7090   0.1688   3.6110   0.2318   3.8070   0.2455 -0.1957000 0.3377000 
1 1 1   13    5   16 o   2.0830   0.3063   1.8580   0.4755   2.3090   0.3863 -0.4511000 0.6126000 
1 1 1   13    5   17 o   7.7290   0.1178   7.8640   0.1732   7.5940   0.1596 0.2701000 0.2355000 
1 1 1   13    5   18 o   5.5880   0.1256   5.7330   0.1628   5.4420   0.1913 0.2906000 0.2512000 
1 1 1   13    5   19 f   9.1340   0.1060   9.1390   0.1438   9.1300   0.1558 0.9781000E-02 0.2120000 
1 1 1   13    5   20 f   12.340   0.1201   12.480   0.1518   12.190   0.1861 0.2894000 0.2402000 
1 1 1   13    5   21 o   13.760   0.1245   13.610   0.1583   13.900   0.1922 -0.2928000 0.2490000 
1 1 1   13    5   22 o   6.5880   0.1441   6.2510   0.1426   6.9240   0.2505 -0.6722000 0.2882000 
1 1 1   13    5   23 o   11.870   0.1133   11.950   0.1467   11.790   0.1726 0.1616000 0.2266000 
1 1 1   13    5   24 o   8.5530   0.1038   8.4590   0.1329   8.6470   0.1596 -0.1878000 0.2077000 
1 1 1   13    5   25 o   6.3610   0.1142   6.5700   0.1283   6.1520   0.1891 0.4179000 0.2285000 
1 1 1   13    5   26 o   6.4520   0.1108   6.3240   0.1282   6.5810   0.1808 -0.2569000 0.2217000 
1 1 1   13    5   27 o   2.1110   0.2612   1.7550   0.3279   2.4660   0.4067 -0.7113000 0.5224000 
1 1 1   13    5   28 o   4.9830   0.2523   4.9740   0.3647   4.9910   0.3488 -0.1649000E-01 0.5046000 
1 1 1   13    5   29 o   1.4710   0.4378   1.5940   0.6513   1.3480   0.5852 0.2463000 0.8756000 
1 1 1   13    5   30 f   19.280   0.1703   19.270   0.2519   19.290   0.2294 -0.1708000E-01 0.3406000 
1 1 1   13    5   31 o   2.8390   0.4152   2.6470   0.6426   3.0300   0.5259 -0.3822000 0.8304000 
1 1 1   13    5   32 o   12.790   0.1486   12.800   0.2025   12.770   0.2175 0.2424000E-01 0.2972000 
1 1 1   13    5   33 o   1.4840   0.4336   1.5300   0.6191   1.4380   0.6074 0.9142000E-01 0.8673000 
1 1 1   13    5   34 o   9.7560   0.1637   9.8130   0.2285   9.6990   0.2344 0.1141000 0.3273000 
1 1 1   13    5   35 o   3.0130   0.3942   3.1620   0.5470   2.8630   0.5678 0.2989000 0.7884000 
1 1 1   13    5   36 o   16.620   0.1526   16.540   0.2092   16.700   0.2222 -0.1684000 0.3052000 
1 1 1   13    5   37 o   7.7460   0.1832   7.5040   0.2536   7.9870   0.2644 -0.4828000 0.3664000 
1 1 1   13    5   38 o   16.780   0.1859   16.520   0.2087   17.040   0.3076 -0.5191000 0.3717000 
1 1 1   13    5   39 o   12.560   0.3032   12.560   0.3032  ?   ?       ?      ? 
1 1 1   13    5   40 o   7.3160   0.2589   7.5970   0.3655   7.0350   0.3668 0.5616000 0.5178000 
1 1 1   13    5   41 o   7.5850   0.1862   7.6800   0.2663   7.4910   0.2604 0.1892000 0.3725000 
1 1 1   13    5   42 o   3.6490   0.4768   3.7920   0.6792   3.5050   0.6693 0.2864000 0.9535000 
1 1 1   13    5   43 o   8.5670   0.2427   8.6520   0.3627   8.4830   0.3225 0.1692000 0.4853000 
1 1 1   13    5   44 o   5.0430   0.4862   4.4190   0.9252   5.6670   0.2994 -1.249000 0.9725000 
1 1 1   13    5   45 o   7.2780   0.2129   7.3950   0.3310   7.1610   0.2679 0.2339000 0.4259000 
1 1 1   13    5   46 o   7.7690   0.2098   7.6560   0.3294   7.8820   0.2600 -0.2266000 0.4197000 
1 1 1   13    5   47 o   3.3090   0.4661   3.3750   0.5662   3.2430   0.7405 0.1323000 0.9321000 
1 1 1   13    5   48 o   8.5220   0.1908   8.6790   0.1478   8.3650   0.3517 0.3143000 0.3815000 
1 1 1   13    5   49 o   16.690   0.1311   16.710   0.1584   16.670   0.2089 0.4210000E-01 0.2621000 
1 1 1   13    5   50 o   6.6970   0.1740   6.8770   0.1695   6.5170   0.3038 0.3602000 0.3479000 
1 1 1   13    5   51 o   11.550   0.1310   11.450   0.1507   11.660   0.2143 -0.2083000 0.2620000 
1 1 1   13    5   52 o   3.6020   0.2893   3.5940   0.2925   3.6100   0.4992 -0.1531000E-01 0.5786000 
1 1 1   13    5   53 o   8.5000   0.1530   8.4720   0.1653   8.5270   0.2575 -0.5494000E-01 0.3060000 
1 1 1   13    5   54 o   3.7890   0.2869   3.4780   0.3224   4.0990   0.4747 -0.6203000 0.5739000 
1 1 1   13    5   55 o   11.610   0.1392   11.590   0.1598   11.640   0.2279 -0.4584000E-01 0.2783000 
1 1 1   13    5   56 o   9.4710   0.1848   9.3780   0.2670   9.5640   0.2554 -0.1865000 0.3695000 
1 1 1   13    5   57 o   5.4560   0.2778   5.2020   0.4236   5.7110   0.3595 -0.5085000 0.5556000 
1 1 1   13    5   58 o   4.4340   0.2854   4.5220   0.2902   4.3460   0.4914 0.1760000 0.5707000 
1 1 1   13    5   59 o   4.2090   0.2914   4.4040   0.3080   4.0140   0.4949 0.3902000 0.5829000 
1 1 1   13    5   60 o   9.7930   0.1580   9.5830   0.1856  10.0000   0.2557 -0.4215000 0.3160000 
1 1 1   13    5   61 o   10.580   0.1603   10.410   0.1820   10.750   0.2639 -0.3337000 0.3205000 
1 1 1   13    5   62 o   10.720   0.1954   10.350   0.2764   11.090   0.2763 -0.7382000 0.3908000 
1 1 1   13    5   63 o   3.7890   0.3844   3.8090   0.6068   3.7680   0.4721 0.4083000E-01 0.7688000 
1 1 1   13    5   64 o   2.3890   0.4741   2.4010   0.6168   2.3760   0.7202 0.2441000E-01 0.9482000 
1 1 1   13    5   65 o   9.3450   0.1548   9.6030   0.2005   9.0870   0.2360 0.5156000 0.3097000 
1 1 1   13    5   66 o   9.5120   0.1768   9.7900   0.2048   9.2340   0.2882 0.5564000 0.3536000 
1 1 1   13    5   67 o   7.3980   0.2665   7.7090   0.2347   7.0870   0.4786 0.6221000 0.5330000 
1 1 1   13    5   68 o   2.0410   0.5361   2.2800   0.7137   1.8020   0.8001 0.4780000 1.072000 
1 1 1   13    5   69 o   7.0300   0.2227   7.1750   0.3324   6.8840   0.2963 0.2914000 0.4453000 
1 1 1   13    5   70 f   4.5180   0.3040   4.3520   0.4509   4.6840   0.4080 -0.3321000 0.6081000 
1 1 1   13    5   71 f   4.8920   0.2834   4.6960   0.4344   5.0870   0.3642 -0.3909000 0.5669000 
1 1 1   13    5   72 o   4.1620   0.3660   3.7200   0.5359   4.6040   0.4986 -0.8838000 0.7320000 
1 1 1   13    5   73 f   7.2600   0.2233   7.6340   0.2898   6.8860   0.3397 0.7473000 0.4465000 
1 1 1   13    5   74 o   5.1920   0.2954   5.2650   0.4037   5.1200   0.4314 0.1452000 0.5909000 
1 1 1   13    5   75 o   7.8060   0.1976   8.0420   0.2876   7.5700   0.2710 0.4723000 0.3952000 
1 1 1   13    5   76 o   7.0070   0.2181   7.2960   0.3132   6.7190   0.3036 0.5774000 0.4362000 
1 1 1   13    5   77 o   5.2940   0.2745   5.2950   0.3771   5.2930   0.3989 0.2491000E-02 0.5489000 
1 1 1   13    5   78 o   3.8230   0.3572   3.7220   0.5461   3.9250   0.4607 -0.2023000 0.7144000 
1 1 1   13    5   79 o   4.6280   0.2999   4.6330   0.4350   4.6220   0.4131 0.1115000E-01 0.5999000 
1 1 1   13    5   80 o   4.1520   0.3346   4.0090   0.4972   4.2950   0.4480 -0.2857000 0.6692000 
1 1 1   13    5   81 o   8.0790   0.1990   7.9910   0.2788   8.1660   0.2841 -0.1756000 0.3980000 
1 1 1   13    5   82 o   2.7360   0.4750   2.4720   0.7275   3.0010   0.6108 -0.5288000 0.9499000 
1 1 1   13    5   83 o   1.9470   0.4605   1.3710   0.6240   2.5220   0.6774 -1.151000 0.9210000 
1 1 1   13    5   84 o   6.0750   0.2335   6.3160   0.3410   5.8330   0.3193 0.4822000 0.4671000 
1 1 1   13    5   85 o   3.8300   0.3770   4.5230   0.4634   3.1360   0.5947 1.387000 0.7539000 
1 1 1   13    5   86 o   5.3860   0.2615   5.4110   0.3763   5.3610   0.3631 0.4916000E-01 0.5229000 
1 1 1   13    5   87 o   2.3100   0.5032   2.1790   0.7430   2.4420   0.6787 -0.2633000 1.006000 
1 1 1   13    5   88 o   4.4920   0.3559   4.7370   0.5587   4.2480   0.4412 0.4889000 0.7119000 
1 1 1   13    5   89 o   4.2440   0.3743   4.5970   0.5869   3.8910   0.4647 0.7059000 0.7486000 
1 1 1   13    5   90 o   1.7360   0.4816   1.5260   0.6593   1.9460   0.7021 -0.4200000 0.9632000 
1 1 1   13    5   91 o   1.3250   0.4286   1.3780   0.6267   1.2720   0.5849 0.1067000 0.8573000 
1 1 1   13    5   92 o   1.5350   0.4650   1.5560   0.6706   1.5140   0.6443 0.4148000E-01 0.9300000 
1 1 1   13    5   93 o   2.6510   0.5788   2.7780   0.7473   2.5240   0.8842 0.2545000 1.158000 
1 1 1   13    5   94 o   3.9650   0.4816   4.3600   0.4982   3.5700   0.8243 0.7901000 0.9632000 
1 1 1   13    5   95 o   3.1060   0.4406   3.0840   0.6459   3.1280   0.5994 -0.4415000E-01 0.8812000 
1 1 1   13    5   96 o   2.7730   0.5090   2.2960   0.7599   3.2490   0.6774 -0.9523000 1.018000 
1 1 1   13    5   97 o   2.8830   0.5360   2.7570   0.7156   3.0090   0.7981 -0.2514000 1.072000 
1 1 1   13    5   98 o   2.6080   0.5586   2.5420   0.7748   2.6730   0.8049 -0.1304000 1.117000 
1 1 1   13    5   99 o   1.5730   0.4768   1.8890   0.7507   1.2570   0.5881 0.6316000 0.9537000 
1 1 1   13    5  100 o   2.0300   0.5092   1.8930   0.7262   2.1680   0.7139 -0.2759000 1.018000 
1 1 1   13    5  101 o   2.2810   0.5250   1.9250   0.7759   2.6370   0.7075 -0.7123000 1.050000 
1 1 1   13    5  102 o   2.2840   0.5518   2.2800   0.8223   2.2880   0.7360 -0.8837000E-02 1.104000 
1 1 1   13    5  103 o   2.0610   0.5231   2.5980   0.8137   1.5240   0.6574 1.074000 1.046000 
1 1 1   13    7    0 o   4.2130   0.2719   4.2130   0.2719   4.2130   0.2719 0.000000 0.000000 
1 1 1   13    7    1 o   15.560   0.1323   15.610   0.1872   15.520   0.1870 0.8520000E-01 0.2646000 
1 1 1   13    7    2 o   8.7370   0.1259   8.9410   0.1731   8.5340   0.1829 0.4067000 0.2519000 
1 1 1   13    7    3 o   6.3630   0.1441   6.3070   0.2002   6.4190   0.2073 -0.1125000 0.2882000 
1 1 1   13    7    4 o   8.3230   0.1279   8.2040   0.1764   8.4430   0.1852 -0.2389000 0.2558000 
1 1 1   13    7    5 o   11.030   0.1246   11.010   0.1739   11.050   0.1784 -0.3417000E-01 0.2491000 
1 1 1   13    7    6 o   7.6660   0.1319   7.6950   0.1828   7.6360   0.1903 0.5906000E-01 0.2638000 
1 1 1   13    7    7 o   5.3070   0.1614   5.2880   0.2128   5.3260   0.2427 -0.3845000E-01 0.3228000 
1 1 1   13    7    8 o   15.380   0.1323   15.460   0.1827   15.310   0.1913 0.1497000 0.2646000 
1 1 1   13    7    9 o   9.8960   0.1878   10.050   0.2817   9.7460   0.2484 0.2997000 0.3756000 
1 1 1   13    7   10 o   10.420   0.1687   10.390   0.2810   10.460   0.1867 -0.7063000E-01 0.3373000 
1 1 1   13    7   11 o   18.850   0.1869   19.120   0.3110   18.570   0.2073 0.5492000 0.3737000 
1 1 1   13    7   12 o   9.1320   0.1289   8.9750   0.1704   9.2880   0.1936 -0.3129000 0.2579000 
1 1 1   13    7   13 o   9.7750   0.1412   9.5930   0.2078   9.9560   0.1913 -0.3630000 0.2824000 
1 1 1   13    7   14 f   7.2630   0.1781   7.2980   0.2098   7.2280   0.2880 0.7014000E-01 0.3563000 
1 1 1   13    7   15 o   13.540   0.1555   13.300   0.1729   13.790   0.2586 -0.4953000 0.3110000 
1 1 1   13    7   16 o   7.8990   0.1369   7.8760   0.1710   7.9230   0.2139 -0.4701000E-01 0.2739000 
1 1 1   13    7   17 o   3.4290   0.2494   3.5030   0.2714   3.3550   0.4184 0.1472000 0.4988000 
1 1 1   13    7   18 o   2.1550   0.5245   2.0500   0.7266   2.2600   0.7565 -0.2100000 1.049000 
1 1 1   13    7   19 o   12.780   0.1680   12.730   0.1690   12.830   0.2904 -0.1018000 0.3360000 
1 1 1   13    7   20 o   19.760   0.1407   19.720   0.2063   19.800   0.1913 -0.7648000E-01 0.2813000 
1 1 1   13    7   21 o   5.5700   0.1586   5.5960   0.1980   5.5440   0.2478 0.5232000E-01 0.3172000 
1 1 1   13    7   22 o   9.3730   0.1229   9.5710   0.1605   9.1760   0.1861 0.3946000 0.2457000 
1 1 1   13    7   23 o   4.3700   0.1881   4.2310   0.2221   4.5080   0.3035 -0.2772000 0.3761000 
1 1 1   13    7   24 o   9.2280   0.1221   9.2860   0.1552   9.1700   0.1886 0.1159000 0.2442000 
1 1 1   13    7   25 o   6.9720   0.1355   6.9690   0.1656   6.9760   0.2145 -0.6781000E-02 0.2710000 
1 1 1   13    7   26 o   3.2470   0.2526   3.2980   0.2666   3.1960   0.4290 0.1025000 0.5051000 
1 1 1   13    7   27 o   7.1560   0.1348   7.2880   0.1617   7.0230   0.2157 0.2654000 0.2695000 
1 1 1   13    7   28 o   11.600   0.1439   11.550   0.1793   11.650   0.2251 -0.9694000E-01 0.2878000 
1 1 1   13    7   29 o   26.230   0.1787   26.390   0.2250   26.070   0.2776 0.3194000 0.3573000 
1 1 1   13    7   30 o   14.420   0.1400   14.470   0.1672   14.380   0.2245 0.9129000E-01 0.2799000 
1 1 1   13    7   31 o   18.490   0.1490   18.730   0.1844   18.250   0.2340 0.4798000 0.2980000 
1 1 1   13    7   32 o   10.080   0.1442   10.050   0.1605   10.110   0.2395 -0.5882000E-01 0.2883000 
1 1 1   13    7   33 o   5.3800   0.2035   5.3850   0.2031   5.3760   0.3528 0.9233000E-02 0.4070000 
1 1 1   13    7   34 o   16.750   0.1735   16.980   0.1779   16.510   0.2980 0.4746000 0.3470000 
1 1 1   13    7   35 o   12.830   0.1656   13.050   0.1658   12.610   0.2868 0.4438000 0.3313000 
1 1 1   13    7   36 o   9.6580   0.1700   9.6580   0.1700  ?   ?       ?      ? 
1 1 1   13    7   37 o   4.3620   0.2459   4.5810   0.2592   4.1430   0.4179 0.4385000 0.4918000 
1 1 1   13    7   38 o   1.4510   0.4160   1.5440   0.5702   1.3580   0.6060 0.1858000 0.8321000 
1 1 1   13    7   39 o   17.990   0.1409   18.230   0.1507   17.750   0.2382 0.4870000 0.2818000 
1 1 1   13    7   40 o   1.5470   0.3930   1.6280   0.4567   1.4650   0.6396 0.1628000 0.7859000 
1 1 1   13    7   41 o   7.7200   0.1475   7.3920   0.1423   8.0490   0.2583 -0.6569000 0.2949000 
1 1 1   13    7   42 o   10.640   0.1313   10.390   0.1292   10.890   0.2287 -0.5007000 0.2627000 
1 1 1   13    7   43 o   12.940   0.1323   12.820   0.1467   13.070   0.2202 -0.2533000 0.2646000 
1 1 1   13    7   44 o   2.8170   0.4467   3.3110   0.2334   2.3220   0.8624 0.9897000 0.8934000 
1 1 1   13    7   45 o   9.0570   0.2186   8.9960   0.2318   9.1180   0.3708 -0.1222000 0.4373000 
1 1 1   13    7   46 o   3.4980   0.4826   4.4190   0.1841   2.5770   0.9474 1.842000 0.9652000 
1 1 1   13    7   47 o   5.0490   0.2381   5.2350   0.1806   4.8620   0.4406 0.3731000 0.4762000 
1 1 1   13    7   48 o   8.6090   0.1573   8.4460   0.1557   8.7720   0.2733 -0.3264000 0.3145000 
1 1 1   13    7   49 o   9.5470   0.1578   9.3360   0.1519   9.7590   0.2767 -0.4230000 0.3156000 
1 1 1   13    7   50 o   17.140   0.1479   17.130   0.1659   17.160   0.2449 -0.2852000E-01 0.2958000 
1 1 1   13    7   51 o   11.500   0.1516   11.360   0.1543   11.630   0.2609 -0.2742000 0.3031000 
1 1 1   13    7   52 o   11.490   0.1449   11.460   0.1594   11.510   0.2422 -0.4925000E-01 0.2899000 
1 1 1   13    7   53 o   4.8840   0.3311   4.9530   0.4777   4.8140   0.4585 0.1389000 0.6621000 
1 1 1   13    7   54 o   3.3810   0.3515   2.7390   0.4727   4.0230   0.5204 -1.284000 0.7030000 
1 1 1   13    7   55 o   9.8670   0.1635   9.9230   0.1795   9.8100   0.2733 0.1128000 0.3269000 
1 1 1   13    7   56 o   6.1620   0.2241   6.2180   0.2311   6.1050   0.3839 0.1130000 0.4481000 
1 1 1   13    7   57 o   16.080   0.1498   16.150   0.1863   16.010   0.2345 0.1440000 0.2995000 
1 1 1   13    7   58 o   12.270   0.1573   12.380   0.1828   12.150   0.2562 0.2370000 0.3147000 
1 1 1   13    7   59 o   7.9530   0.1911   7.8830   0.2165   8.0230   0.3150 -0.1402000 0.3823000 
1 1 1   13    7   60 o   11.700   0.1610   11.430   0.1986   11.960   0.2536 -0.5298000 0.3221000 
1 1 1   13    7   61 o   9.4470   0.2186   9.3700   0.3219   9.5250   0.2959 -0.1553000 0.4372000 
1 1 1   13    7   62 o   13.010   0.1827   12.960   0.2663   13.060   0.2502 -0.9985000E-01 0.3654000 
1 1 1   13    7   63 o   9.5150   0.1828   9.4560   0.2109   9.5740   0.2985 -0.1176000 0.3655000 
1 1 1   13    7   64 o   4.2980   0.4427   4.5890   0.3917   4.0080   0.7940 0.5812000 0.8853000 
1 1 1   13    7   65 o   1.3190   0.4479   1.2100   0.5685   1.4280   0.6922 -0.2181000 0.8957000 
1 1 1   13    7   66 o   6.0850   0.3249   6.0700   0.3159   6.1000   0.5678 -0.2943000E-01 0.6497000 
1 1 1   13    7   67 o   8.3150   0.2090   8.0090   0.2631   8.6220   0.3248 -0.6133000 0.4180000 
1 1 1   13    7   68 o   9.2450   0.1938   9.1720   0.2251   9.3180   0.3154 -0.1458000 0.3875000 
1 1 1   13    7   69 o   10.600   0.1883   10.610   0.2276   10.580   0.3001 0.2777000E-01 0.3766000 
1 1 1   13    7   70 o   11.820   0.2095   12.100   0.2173   11.540   0.3583 0.5573000 0.4191000 
1 1 1   13    7   71 o   5.2460   0.3931   5.0130   0.3986   5.4790   0.6777 -0.4661000 0.7862000 
1 1 1   13    7   72 o   4.1040   0.5200   5.0660   0.3649   3.1410   0.9738 1.924000 1.040000 
1 1 1   13    7   73 o   4.6310   0.3655   5.1180   0.3754   4.1450   0.6272 0.9734000 0.7309000 
1 1 1   13    7   74 o   7.1820   0.2422   7.1390   0.2809   7.2250   0.3947 -0.8604000E-01 0.4844000 
1 1 1   13    7   75 o   6.7520   0.2595   6.7430   0.2961   6.7620   0.4261 -0.1940000E-01 0.5189000 
1 1 1   13    7   76 o   2.7450   0.5304   2.8260   0.6685   2.6650   0.8237 0.1612000 1.061000 
1 1 1   13    7   77 o   2.0530   0.5503   1.8320   0.7281   2.2740   0.8254 -0.4423000 1.101000 
1 1 1   13    7   78 o   3.8520   0.4283   3.6850   0.5433   4.0190   0.6624 -0.3347000 0.8567000 
1 1 1   13    7   79 o   2.0630   0.5388   2.1180   0.7276   2.0080   0.7949 0.1099000 1.078000 
1 1 1   13    7   80 o   2.6280   0.5428   2.7530   0.7112   2.5030   0.8200 0.2503000 1.086000 
1 1 1   13    7   81 o   3.1360   0.4920   3.2600   0.6288   3.0110   0.7568 0.2488000 0.9839000 
1 1 1   13    7   82 o   6.1480   0.2751   6.0510   0.3680   6.2460   0.4089 -0.1948000 0.5501000 
1 1 1   13    7   83 o   8.2710   0.2420   8.1010   0.2938   8.4410   0.3847 -0.3409000 0.4841000 
1 1 1   13    7   84 o   3.3550   0.4217   3.5000   0.6097   3.2090   0.5828 0.2905000 0.8434000 
1 1 1   13    7   85 o   1.6740   0.4860   1.5650   0.6850   1.7830   0.6895 -0.2182000 0.9719000 
1 1 1   13    7   86 o   2.5070   0.4707   1.8770   0.7308   3.1370   0.5933 -1.260000 0.9413000 
1 1 1   13    7   87 o   1.9210   0.5079   2.0460   0.7448   1.7950   0.6909 0.2515000 1.016000 
1 1 1   13    7   88 o   3.8180   0.4538   3.6380   0.7645   3.9990   0.4891 -0.3604000 0.9076000 
1 1 1   13    7   89 o   3.5280   0.5097   3.5000   0.8132   3.5560   0.6147 -0.5600000E-01 1.019000 
1 1 1   13    7   90 o   2.1940   0.5728   2.6130   0.8901   1.7760   0.7214 0.8368000 1.146000 
1 1 1   13    7   91 o   2.9470   0.4888   2.3110   0.7565   3.5830   0.6193 -1.271000 0.9777000 
1 1 1   13    7   92 o   4.6430   0.3409   4.6790   0.4594   4.6070   0.5037 0.7205000E-01 0.6818000 
1 1 1   13    7   93 o   5.0080   0.3259   4.7240   0.4278   5.2910   0.4917 -0.5665000 0.6518000 
1 1 1   13    7   94 o   1.7240   0.5026   2.0700   0.7698   1.3770   0.6462 0.6922000 1.005000 
1 1 1   13    7   95 o   1.9260   0.5126   2.4140   0.7939   1.4380   0.6486 0.9761000 1.025000 
1 1 1   13    7   96 o   3.0580   0.5077   3.7540   0.6902   2.3620   0.7446 1.391000 1.015000 
1 1 1   13    7   97 o   3.1660   0.4660   3.1490   0.7009   3.1820   0.6144 -0.3394000E-01 0.9321000 
1 1 1   13    7   98 o   3.4920   0.4121   3.9150   0.5171   3.0700   0.6417 0.8446000 0.8241000 
1 1 1   13    7   99 o   3.5210   0.4209   2.7760   0.7053   4.2650   0.4595 -1.489000 0.8417000 
1 1 1   13    7  100 o   1.9870   0.5042   1.7490   0.7125   2.2240   0.7136 -0.4750000 1.008000 
1 1 1   13    7  101 o   3.0070   0.4364   4.0900   0.4976   1.9240   0.7171 2.166000 0.8728000 
1 1 1   13    9    0 o   4.3610   0.2949   4.3610   0.2949   4.3610   0.2949 0.000000 0.000000 
1 1 1   13    9    1 o   1.4410   0.3961   1.4250   0.5635   1.4570   0.5568 -0.3186000E-01 0.7922000 
1 1 1   13    9    2 o   11.230   0.1398   11.250   0.1971   11.220   0.1983 0.2452000E-01 0.2796000 
1 1 1   13    9    3 o   12.150   0.1415   12.130   0.1981   12.160   0.2022 -0.3151000E-01 0.2831000 
1 1 1   13    9    4 o   11.160   0.1418   11.040   0.1969   11.280   0.2040 -0.2484000 0.2835000 
1 1 1   13    9    5 o   10.890   0.1448   10.790   0.1990   10.990   0.2103 -0.1954000 0.2896000 
1 1 1   13    9    6 o   14.680   0.1443   14.560   0.2008   14.790   0.2073 -0.2215000 0.2886000 
1 1 1   13    9    7 o   8.8800   0.1494   8.8950   0.2095   8.8640   0.2129 0.3140000E-01 0.2987000 
1 1 1   13    9    8 o   8.9910   0.1478   8.9450   0.2041   9.0370   0.2138 -0.9282000E-01 0.2955000 
1 1 1   13    9    9 o   9.8690   0.1647   9.6350   0.2499   10.100   0.2145 -0.4680000 0.3293000 
1 1 1   13    9   10 o   12.520   0.1590   12.620   0.2426   12.420   0.2058 0.2016000 0.3181000 
1 1 1   13    9   11 o   9.5560   0.1508   9.5750   0.2013   9.5370   0.2247 0.3870000E-01 0.3017000 
1 1 1   13    9   12 o   15.940   0.1495   16.080   0.2067   15.790   0.2160 0.2867000 0.2989000 
1 1 1   13    9   13 o   11.450   0.2033   11.500   0.1985   11.400   0.3549 0.1007000 0.4067000 
1 1 1   13    9   14 o   13.910   0.1991   13.880   0.2029   13.930   0.3425 -0.5203000E-01 0.3981000 
1 1 1   13    9   15 o   12.910   0.2035   12.620   0.2023   13.200   0.3531 -0.5772000 0.4070000 
1 1 1   13    9   16 o   6.8520   0.2442   7.0600   0.4033   6.6440   0.2753 0.4153000 0.4883000 
1 1 1   13    9   17 o   23.180   0.2229   23.060   0.3662   23.300   0.2543 -0.2469000 0.4459000 
1 1 1   13    9   18 o   4.6600   0.3517   4.3940   0.6128   4.9260   0.3453 -0.5320000 0.7034000 
1 1 1   13    9   19 o   8.6860   0.1681   8.4070   0.2252   8.9650   0.2497 -0.5580000 0.3362000 
1 1 1   13    9   20 o   12.290   0.1479   12.260   0.2007   12.330   0.2172 -0.6935000E-01 0.2958000 
1 1 1   13    9   21 o   2.4120   0.4209   2.1020   0.6097   2.7210   0.5804 -0.6184000 0.8417000 
1 1 1   13    9   22 o   19.450   0.1923   19.230   0.2225   19.660   0.3137 -0.4247000 0.3846000 
1 1 1   13    9   23 o   1.5880   0.4291   1.8970   0.6184   1.2800   0.5952 0.6178000 0.8583000 
1 1 1   13    9   24 o   5.2650   0.2608   5.8390   0.2774   4.6910   0.4417 1.148000 0.5216000 
1 1 1   13    9   25 o   7.7450   0.2015   7.4110   0.2480   8.0780   0.3177 -0.6663000 0.4031000 
1 1 1   13    9   26 o   13.980   0.1517   13.800   0.2065   14.160   0.2223 -0.3576000 0.3034000 
1 1 1   13    9   27 o   4.0590   0.2932   3.9750   0.4086   4.1420   0.4207 -0.1671000 0.5865000 
1 1 1   13    9   28 o   21.780   0.2055   21.890   0.2421   21.670   0.3322 0.2282000 0.4111000 
1 1 1   13    9   29 o   18.340   0.1919   18.140   0.2241   18.530   0.3115 -0.3888000 0.3837000 
1 1 1   13    9   30 o   11.860   0.1636   12.210   0.2181   11.500   0.2440 0.7071000 0.3273000 
1 1 1   13    9   31 o   17.460   0.1900   17.700   0.2247   17.220   0.3064 0.4732000 0.3799000 
1 1 1   13    9   32 o   12.370   0.1644   12.410   0.2228   12.340   0.2419 0.6527000E-01 0.3289000 
1 1 1   13    9   33 o   19.570   0.1724   19.660   0.2356   19.480   0.2517 0.1746000 0.3448000 
1 1 1   13    9   34 o   13.160   0.1670   13.030   0.2228   13.280   0.2487 -0.2495000 0.3339000 
1 1 1   13    9   35 o   8.0100   0.2002   7.7000   0.2711   8.3200   0.2945 -0.6198000 0.4003000 
1 1 1   13    9   36 o   8.8430   0.1942   8.9460   0.2636   8.7390   0.2853 0.2065000 0.3884000 
1 1 1   13    9   37 o   4.7160   0.3651   4.5320   0.5979   4.9000   0.4190 -0.3674000 0.7301000 
1 1 1   13    9   38 o   14.340   0.2009   13.920   0.3174   14.760   0.2465 -0.8364000 0.4019000 
1 1 1   13    9   39 o   3.9580   0.3603   4.1130   0.4762   3.8030   0.5408 0.3104000 0.7206000 
1 1 1   13    9   40 o   10.450   0.1794   10.850   0.2397   10.060   0.2670 0.7841000 0.3588000 
1 1 1   13    9   41 o   5.3430   0.3555   5.1080   0.3881   5.5790   0.5958 -0.4715000 0.7110000 
1 1 1   13    9   42 o   12.690   0.2076   12.650   0.2303   12.730   0.3455 -0.7858000E-01 0.4153000 
1 1 1   13    9   43 o   2.4050   0.5790   2.5940   0.7367   2.2170   0.8934 0.3773000 1.158000 
1 1 1   13    9   44 o   3.8540   0.3991   3.8870   0.5620   3.8200   0.5667 0.6682000E-01 0.7982000 
1 1 1   13    9   45 o   12.990   0.1694   12.940   0.2401   13.040   0.2391 -0.9461000E-01 0.3388000 
1 1 1   13    9   46 o   9.1390   0.2054   9.6230   0.2870   8.6550   0.2939 0.9681000 0.4108000 
1 1 1   13    9   47 o   6.7030   0.2232   6.7400   0.2704   6.6660   0.3551 0.7391000E-01 0.4463000 
1 1 1   13    9   48 o   16.020   0.1524   16.130   0.1867   15.900   0.2408 0.2253000 0.3047000 
1 1 1   13    9   49 o   8.3140   0.3174   8.6520   0.4099   7.9760   0.4847 0.6768000 0.6348000 
1 1 1   13    9   50 o   10.130   0.2795   10.440   0.3604   9.8200   0.4274 0.6236000 0.5591000 
1 1 1   13    9   51 o   3.9400   0.3512   3.6530   0.4518   4.2270   0.5378 -0.5746000 0.7023000 
1 1 1   13    9   52 o   3.8400   0.3922   4.0500   0.4010   3.6290   0.6741 0.4214000 0.7844000 
1 1 1   13    9   53 o   3.3790   0.4321   2.9310   0.5743   3.8270   0.6459 -0.8959000 0.8643000 
1 1 1   13    9   54 o   5.9530   0.3528   6.4330   0.5296   5.4730   0.4662 0.9599000 0.7056000 
1 1 1   13    9   55 o   7.2900   0.3054   7.2900   0.4914   7.2900   0.3626 -0.5159000E-03 0.6107000 
1 1 1   13    9   56 o   2.7850   0.6207   3.0000   0.9531   2.5700   0.7953 0.4296000 1.241000 
1 1 1   13    9   57 o   4.3800   0.4786   4.6090   0.7408   4.1510   0.6063 0.4577000 0.9572000 
1 1 1   13    9   58 o   2.3500   0.4895   1.6020   0.6383   3.0980   0.7424 -1.496000 0.9791000 
1 1 1   13    9   59 o   8.1370   0.2061   8.0340   0.2389   8.2390   0.3359 -0.2050000 0.4122000 
1 1 1   13    9   60 o   8.9730   0.2319   9.1010   0.2254   8.8450   0.4054 0.2557000 0.4639000 
1 1 1   13    9   61 o   2.0010   0.5479   1.9760   0.6765   2.0250   0.8622 -0.4889000E-01 1.096000 
1 1 1   13    9   62 o   8.7620   0.2402   8.8320   0.2380   8.6920   0.4173 0.1400000 0.4804000 
1 1 1   13    9   63 o   4.8200   0.3532   5.0940   0.3793   4.5460   0.5958 0.5479000 0.7063000 
1 1 1   13    9   64 o   7.0850   0.2471   7.0890   0.2888   7.0810   0.4011 0.8694000E-02 0.4942000 
1 1 1   13    9   65 o   4.3840   0.3528   4.2210   0.4271   4.5480   0.5618 -0.3270000 0.7057000 
1 1 1   13    9   66 o   7.4620   0.2295   7.4990   0.2643   7.4250   0.3753 0.7456000E-01 0.4591000 
1 1 1   13    9   67 o   7.5870   0.2363   7.9990   0.2611   7.1750   0.3940 0.8242000 0.4726000 
1 1 1   13    9   68 o   4.1340   0.4448   3.7040   0.4972   4.5640   0.7377 -0.8596000 0.8896000 
1 1 1   13    9   69 o   7.8680   0.2859   8.2250   0.2590   7.5100   0.5097 0.7155000 0.5717000 
1 1 1   13    9   70 o   2.2510   0.5451   1.8410   0.6813   2.6610   0.8510 -0.8207000 1.090000 
1 1 1   13    9   71 o   1.9630   0.5111   1.3190   0.5943   2.6070   0.8317 -1.288000 1.022000 
1 1 1   13    9   72 f   3.2460   0.4964   3.3950   0.5483   3.0980   0.8276 0.2960000 0.9927000 
1 1 1   13    9   73 o   4.0980   0.4064   4.3000   0.4133   3.8960   0.6999 0.4044000 0.8128000 
1 1 1   13    9   74 o   4.0480   0.4119   4.6170   0.3977   3.4790   0.7214 1.138000 0.8237000 
1 1 1   13    9   75 o   2.7810   0.5073   3.3260   0.5732   2.2360   0.8373 1.089000 1.015000 
1 1 1   13    9   76 o   6.8060   0.2845   7.0160   0.2864   6.5950   0.4917 0.4212000 0.5690000 
1 1 1   13    9   77 o   2.4180   0.5914   2.1920   0.7338   2.6450   0.9276 -0.4531000 1.183000 
1 1 1   13    9   78 o   2.2860   0.5600   2.4620   0.7115   2.1090   0.8649 0.3531000 1.120000 
1 1 1   13    9   79 f   4.0920   0.4195   3.7690   0.5152   4.4160   0.6622 -0.6470000 0.8390000 
1 1 1   13    9   80 o   6.8470   0.2818   6.0710   0.3735   7.6230   0.4222 -1.553000 0.5637000 
1 1 1   13    9   81 f   2.3200   0.5283   2.8990   0.6995   1.7400   0.7918 1.159000 1.057000 
1 1 1   13    9   82 o   1.5580   0.4884   1.5970   0.6863   1.5200   0.6950 0.7727000E-01 0.9767000 
1 1 1   13    9   83 f   8.7010   0.2489   8.3780   0.2997   9.0240   0.3973 -0.6460000 0.4977000 
1 1 1   13    9   84 o   4.1330   0.3879   3.8180   0.5331   4.4470   0.5635 -0.6293000 0.7757000 
1 1 1   13    9   85 o   4.0210   0.4369   4.7260   0.4688   3.3160   0.7374 1.410000 0.8738000 
1 1 1   13    9   86 f   4.0050   0.4397   3.8570   0.5879   4.1530   0.6539 -0.2956000 0.8793000 
1 1 1   13    9   87 o   2.4030   0.6415   2.6870   0.9909   2.1190   0.8148 0.5683000 1.283000 
1 1 1   13    9   88 o   2.0850   0.6064   2.6320   0.9816   1.5380   0.7124 1.093000 1.213000 
1 1 1   13    9   89 o   6.7300   0.4083   6.8070   0.3562   6.6520   0.7349 0.1554000 0.8167000 
1 1 1   13    9   90 o   2.9080   0.5830   2.6640   0.7325   3.1520   0.9073 -0.4877000 1.166000 
1 1 1   13    9   91 o   2.6200   0.5226   3.1160   0.6303   2.1250   0.8339 0.9910000 1.045000 
1 1 1   13    9   92 f   3.6020   0.4543   3.3820   0.5969   3.8220   0.6850 -0.4404000 0.9085000 
1 1 1   13    9   93 o   2.8610   0.5809   2.9650   0.7066   2.7570   0.9223 0.2077000 1.162000 
1 1 1   13    9   94 o   1.4360   0.4750   1.3290   0.6179   1.5430   0.7216 -0.2138000 0.9500000 
1 1 1   13    9   95 o   4.1990   0.4046   4.1530   0.5607   4.2450   0.5834 -0.9220000E-01 0.8091000 
1 1 1   13    9   96 o   2.5220   0.5532   2.6910   0.7369   2.3520   0.8252 0.3383000 1.106000 
1 1 1   13    9   97 o   1.7210   0.5150   1.6080   0.6818   1.8350   0.7720 -0.2265000 1.030000 
1 1 1   13    9   98 o   1.9200   0.4901   2.4110   0.7153   1.4280   0.6703 0.9832000 0.9802000 
1 1 1   13    9   99 o   1.7270   0.5068   1.2800   0.5981   2.1730   0.8183 -0.8929000 1.014000 
1 1 1   13   11    0 o   2.2640   0.7031   2.2640   0.7031   2.2640   0.7031 0.000000 0.000000 
1 1 1   13   11    1 o   12.280   0.1653   12.280   0.2359   12.290   0.2316 -0.8737000E-02 0.3306000 
1 1 1   13   11    2 o   18.220   0.1972   18.390   0.3141   18.040   0.2384 0.3469000 0.3943000 
1 1 1   13   11    3 o   5.6600   0.2555   5.6710   0.3872   5.6490   0.3333 0.2205000E-01 0.5109000 
1 1 1   13   11    4 o   8.2240   0.2131   8.6390   0.3249   7.8100   0.2760 0.8283000 0.4263000 
1 1 1   13   11    5 o   20.640   0.1769   20.760   0.2503   20.520   0.2501 0.2428000 0.3538000 
1 1 1   13   11    6 o   7.3000   0.2016   7.5760   0.2814   7.0240   0.2887 0.5514000 0.4031000 
1 1 1   13   11    7 f   15.660   0.2286   15.650   0.2358   15.660   0.3917 -0.9337000E-02 0.4572000 
1 1 1   13   11    8 o   20.620   0.2350   20.640   0.2503   20.600   0.3979 0.3303000E-01 0.4701000 
1 1 1   13   11    9 o   3.7500   0.5375   3.8560   0.4736   3.6450   0.9650 0.2104000 1.075000 
1 1 1   13   11   10 f   8.2790   0.1957   8.1960   0.2772   8.3610   0.2763 -0.1647000 0.3914000 
1 1 1   13   11   11 o   10.150   0.1756   10.040   0.2460   10.260   0.2505 -0.2203000 0.3511000 
1 1 1   13   11   12 o   23.500   0.1887   23.200   0.2640   23.800   0.2695 -0.5989000 0.3773000 
1 1 1   13   11   13 o   18.240   0.1731   18.370   0.2405   18.100   0.2491 0.2689000 0.3462000 
1 1 1   13   11   14 o   12.750   0.1697   12.810   0.2422   12.690   0.2377 0.1245000 0.3393000 
1 1 1   13   11   15 o   17.080   0.1715   17.180   0.2394   16.970   0.2457 0.2073000 0.3431000 
1 1 1   13   11   16 o   15.590   0.2342   15.200   0.2414   15.980   0.4015 -0.7809000 0.4685000 
1 1 1   13   11   17 o   24.200   0.1922   24.360   0.2702   24.050   0.2733 0.3062000 0.3843000 
1 1 1   13   11   18 o   17.930   0.1745   18.030   0.2451   17.840   0.2485 0.1880000 0.3491000 
1 1 1   13   11   19 o   24.350   0.1942   24.180   0.2707   24.510   0.2784 -0.3300000 0.3883000 
1 1 1   13   11   20 o   14.150   0.1704   14.250   0.2372   14.050   0.2448 0.1991000 0.3409000 
1 1 1   13   11   21 o   3.3590   0.4273   3.2850   0.5907   3.4320   0.6175 -0.1472000 0.8545000 
1 1 1   13   11   22 o   8.1820   0.2028   7.9200   0.2775   8.4440   0.2958 -0.5242000 0.4055000 
1 1 1   13   11   23 o   11.880   0.1727   11.780   0.2382   11.980   0.2501 -0.2063000 0.3454000 
1 1 1   13   11   24 o   5.7010   0.2679   5.5310   0.3783   5.8700   0.3794 -0.3392000 0.5358000 
1 1 1   13   11   25 o   2.5150   0.4961   1.9260   0.7293   3.1040   0.6728 -1.178000 0.9922000 
1 1 1   13   11   26 o   11.020   0.1810   11.370   0.2481   10.680   0.2637 0.6896000 0.3621000 
1 1 1   13   11   27 o   12.160   0.1724   12.300   0.2377   12.020   0.2497 0.2847000 0.3448000 
1 1 1   13   11   28 o   5.8040   0.2980   5.5680   0.3902   6.0400   0.4505 -0.4720000 0.5960000 
1 1 1   13   11   29 o   3.0940   0.5242   3.3690   0.6522   2.8200   0.8209 0.5490000 1.048000 
1 1 1   13   11   30 o   6.2270   0.2787   6.5040   0.3527   5.9500   0.4317 0.5540000 0.5574000 
1 1 1   13   11   31 o   8.2430   0.2748   8.1560   0.4182   8.3290   0.3564 -0.1727000 0.5495000 
1 1 1   13   11   32 o   20.560   0.3273   20.190   0.5578   20.930   0.3427 -0.7441000 0.6547000 
1 1 1   13   11   33 o   4.3660   0.7215   4.0620   1.3410   4.6700   0.5331 -0.6079000 1.443000 
1 1 1   13   11   34 o   11.550   0.3877   11.360   0.6971   11.740   0.3397 -0.3840000 0.7755000 
1 1 1   13   11   35 o   9.4960   0.2703   9.5430   0.3959   9.4500   0.3682 0.9242000E-01 0.5407000 
1 1 1   13   11   36 o   6.2170   0.3476   6.1570   0.5002   6.2770   0.4828 -0.1193000 0.6952000 
1 1 1   13   11   37 o   7.6500   0.4312   7.6500   0.4312  ?   ?       ?      ? 
1 1 1   13   11   38 o   2.1750   0.6183   1.6540   0.7558   2.6960   0.9786 -1.042000 1.237000 
1 1 1   13   11   39 o   4.3820   0.4504   4.7800   0.6701   3.9830   0.6019 0.7962000 0.9008000 
1 1 1   13   11   40 o   7.7180   0.3068   7.9070   0.4956   7.5280   0.3617 0.3792000 0.6135000 
1 1 1   13   11   41 o   10.140   0.2535   9.9700   0.4096   10.310   0.2988 -0.3429000 0.5070000 
1 1 1   13   11   42 o   9.8600   0.2463   10.160   0.3963   9.5620   0.2924 0.5943000 0.4925000 
1 1 1   13   11   43 o   8.1850   0.2876   8.2160   0.4685   8.1530   0.3339 0.6270000E-01 0.5753000 
1 1 1   13   11   44 o   16.200   0.2119   16.330   0.3389   16.070   0.2544 0.2524000 0.4237000 
1 1 1   13   11   45 o   4.1950   0.5294   4.3590   0.8631   4.0320   0.6134 0.3274000 1.059000 
1 1 1   13   11   46 o   9.4340   0.2849   9.5120   0.4648   9.3560   0.3296 0.1556000 0.5698000 
1 1 1   13   11   47 o   7.4670   0.3259   7.2790   0.5361   7.6560   0.3706 -0.3772000 0.6517000 
1 1 1   13   11   48 o   2.0460   0.6112   2.3690   0.9632   1.7240   0.7528 0.6444000 1.222000 
1 1 1   13   11   49 o   8.3800   0.3192   8.2340   0.5423   8.5260   0.3368 -0.2918000 0.6384000 
1 1 1   13   11   50 o   8.8220   0.4953   8.2630   0.9362   9.3800   0.3236 -1.117000 0.9905000 
1 1 1   13   11   51 f   3.0630   0.8061   3.5720   1.3770   2.5550   0.8390 1.016000 1.612000 
1 1 1   13   11   52 o   8.0370   0.3362   7.7430   0.5739   8.3320   0.3504 -0.5892000 0.6725000 
1 1 1   13   11   53 o   3.1620   0.7270   2.5280   0.9874   3.7950   1.0670 -1.267000 1.454000 
1 1 1   13   11   54 o   2.8830   0.7277   2.5810   0.9916   3.1850   1.0650 -0.6046000 1.455000 
1 1 1   13   11   55 o   7.7400   0.2669   7.5460   0.3178   7.9340   0.4288 -0.3882000 0.5338000 
1 1 1   13   11   56 o   6.7280   0.3023   6.4770   0.3670   6.9800   0.4806 -0.5028000 0.6047000 
1 1 1   13   11   57 o   6.7330   0.3375   7.3500   0.3463   6.1160   0.5795 1.234000 0.6750000 
1 1 1   13   11   58 o   12.830   0.1886   12.910   0.2533   12.740   0.2795 0.1696000 0.3772000 
1 1 1   13   11   59 o   6.8730   0.2749   6.6060   0.3778   7.1400   0.3996 -0.5341000 0.5499000 
1 1 1   13   11   60 o   16.880   0.1919   16.920   0.2801   16.840   0.2624 0.8307000E-01 0.3838000 
1 1 1   13   11   61 o   3.7590   0.4939   3.4860   0.7324   4.0320   0.6627 -0.5459000 0.9877000 
1 1 1   13   11   62 o   6.3800   0.2817   6.9350   0.3485   5.8250   0.4427 1.110000 0.5634000 
1 1 1   13   11   63 o   7.1330   0.2687   7.1080   0.3370   7.1580   0.4186 -0.5002000E-01 0.5374000 
1 1 1   13   11   64 o   2.6790   0.7300   2.4840   0.7759   2.8730   1.2370 -0.3896000 1.460000 
1 1 1   13   11   65 o   1.5980   0.5288   1.4200   0.6489   1.7770   0.8351 -0.3564000 1.058000 
1 1 1   13   11   66 o   2.3520   0.5687   2.4330   0.7541   2.2710   0.8513 0.1617000 1.137000 
1 1 1   13   11   67 o   3.7660   0.4877   3.6140   0.5829   3.9190   0.7819 -0.3043000 0.9753000 
1 1 1   13   11   68 o   1.7950   0.5428   1.7730   0.7262   1.8180   0.8069 -0.4544000E-01 1.086000 
1 1 1   13   11   69 o   2.8830   0.5574   3.3750   0.6567   2.3920   0.9007 0.9835000 1.115000 
1 1 1   13   11   70 o   5.8880   0.3944   5.7380   0.3864   6.0370   0.6877 -0.2989000 0.7889000 
1 1 1   13   11   71 f   11.490   0.2069   10.930   0.2549   12.060   0.3260 -1.131000 0.4138000 
1 1 1   13   11   72 o   4.8700   0.3486   4.6960   0.4563   5.0450   0.5273 -0.3498000 0.6973000 
1 1 1   13   11   73 o   7.2710   0.2866   6.9620   0.3369   7.5790   0.4637 -0.6173000 0.5732000 
1 1 1   13   11   74 o   4.4990   0.4105   4.9340   0.4758   4.0640   0.6690 0.8701000 0.8210000 
1 1 1   13   11   75 o   2.8760   0.4875   1.7010   0.7254   4.0520   0.6514 -2.351000 0.9750000 
1 1 1   13   11   76 o   2.0150   0.5330   2.4570   0.7951   1.5730   0.7102 0.8833000 1.066000 
1 1 1   13   11   77 o   2.7090   0.5478   3.1300   0.7253   2.2880   0.8213 0.8415000 1.096000 
1 1 1   13   11   78 o   1.7620   0.5136   1.9380   0.7322   1.5870   0.7204 0.3511000 1.027000 
1 1 1   13   11   79 o   2.0480   0.5532   2.0700   0.7448   2.0260   0.8180 0.4470000E-01 1.106000 
1 1 1   13   11   80 o   7.0260   0.2865   6.6230   0.3475   7.4300   0.4556 -0.8068000 0.5730000 
1 1 1   13   11   81 o   2.7940   0.5495   2.7000   0.7204   2.8890   0.8299 -0.1893000 1.099000 
1 1 1   13   11   82 o   2.6370   0.5924   2.4660   0.8046   2.8070   0.8697 -0.3416000 1.185000 
1 1 1   13   11   83 o   2.8490   0.7518   3.4110   1.2480   2.2880   0.8390 1.123000 1.504000 
1 1 1   13   11   84 o   2.7140   0.6460   2.9230   0.9738   2.5040   0.8491 0.4189000 1.292000 
1 1 1   13   11   85 o   2.4120   0.6766   2.5800   1.0110   2.2440   0.8997 0.3367000 1.353000 
1 1 1   13   11   86 f   3.1210   0.5814   2.7090   0.7448   3.5340   0.8930 -0.8254000 1.163000 
1 1 1   13   11   87 o   1.9270   0.5541   1.3320   0.6131   2.5210   0.9231 -1.189000 1.108000 
1 1 1   13   11   88 o   1.6750   0.5024   1.8470   0.7160   1.5020   0.7050 0.3450000 1.005000 
1 1 1   13   11   89 o   3.6450   0.4928   3.1610   0.6326   4.1280   0.7557 -0.9673000 0.9856000 
1 1 1   13   11   90 o   2.0680   0.5707   2.0220   0.7375   2.1140   0.8711 -0.9255000E-01 1.141000 
1 1 1   13   11   91 o   1.8060   0.5372   1.8890   0.7216   1.7230   0.7961 0.1662000 1.074000 
1 1 1   13   11   92 o   2.0860   0.5443   2.2620   0.7393   1.9110   0.7991 0.3507000 1.089000 
1 1 1   13   11   93 f   3.3910   0.4965   2.6450   0.7254   4.1370   0.6782 -1.493000 0.9930000 
1 1 1   13   11   94 o   3.8050   0.4614   3.7340   0.5454   3.8760   0.7442 -0.1416000 0.9227000 
1 1 1   13   11   95 o   2.2160   0.5625   2.1650   0.7372   2.2670   0.8498 -0.1020000 1.125000 
1 1 1   13   11   96 o   2.5210   0.5354   2.6740   0.6632   2.3680   0.8408 0.3057000 1.071000 
1 1 1   13   13    0 f   28.530   0.4735   28.530   0.4735   28.530   0.4735 0.000000 0.000000 
1 1 1   13   13    1 o   8.6040   0.4373   9.1870   0.5660   8.0200   0.6669 1.167000 0.8747000 
1 1 1   13   13    2 o   13.370   0.1971   13.340   0.2794   13.410   0.2780 -0.6671000E-01 0.3941000 
1 1 1   13   13    3 o   14.530   0.1930   14.290   0.2756   14.770   0.2704 -0.4879000 0.3861000 
1 1 1   13   13    4 o   5.0330   0.3356   5.0740   0.4722   4.9920   0.4770 0.8218000E-01 0.6712000 
1 1 1   13   13    5 o   17.640   0.2145   17.480   0.2718   17.800   0.3320 -0.3159000 0.4291000 
1 1 1   13   13    6 o   3.9260   0.4594   3.4600   0.6775   4.3920   0.6207 -0.9315000 0.9188000 
1 1 1   13   13    7 o   8.7380   0.2441   8.4750   0.3254   9.0000   0.3639 -0.5244000 0.4881000 
1 1 1   13   13    8 o   11.200   0.1993   11.160   0.2940   11.240   0.2692 -0.7607000E-01 0.3987000 
1 1 1   13   13    9 o   11.770   0.1985   12.140   0.2851   11.410   0.2763 0.7335000 0.3970000 
1 1 1   13   13   10 o   4.5860   0.3681   4.5160   0.5529   4.6560   0.4861 -0.1406000 0.7362000 
1 1 1   13   13   11 o   14.820   0.1918   14.910   0.2734   14.720   0.2690 0.1848000 0.3836000 
1 1 1   13   13   12 o   12.710   0.1988   12.660   0.2850   12.760   0.2772 -0.1037000 0.3976000 
1 1 1   13   13   13 o   9.9790   0.2171   10.270   0.3075   9.6900   0.3066 0.5773000 0.4343000 
1 1 1   13   13   14 o   6.8600   0.2610   6.9040   0.3805   6.8170   0.3572 0.8604000E-01 0.5219000 
1 1 1   13   13   15 f   11.870   0.2032   11.990   0.2861   11.750   0.2887 0.2368000 0.4064000 
1 1 1   13   13   16 o   9.9930   0.2196   9.9680   0.3164   10.020   0.3046 -0.4887000E-01 0.4392000 
1 1 1   13   13   17 o   4.4730   0.3924   4.6640   0.5557   4.2810   0.5541 0.3833000 0.7847000 
1 1 1   13   13   18 o   11.590   0.2073   11.360   0.3070   11.810   0.2787 -0.4519000 0.4146000 
1 1 1   13   13   19 o   14.760   0.1920   14.710   0.2664   14.800   0.2765 -0.8994000E-01 0.3840000 
1 1 1   13   13   20 o   6.7810   0.2666   6.9360   0.3876   6.6260   0.3660 0.3100000 0.5331000 
1 1 1   13   13   21 o   8.5650   0.2337   8.4080   0.3342   8.7220   0.3268 -0.3143000 0.4674000 
1 1 1   13   13   22 o   5.5300   0.3305   5.4520   0.4815   5.6080   0.4527 -0.1554000 0.6609000 
1 1 1   13   13   23 o   15.560   0.1922   15.410   0.2639   15.710   0.2796 -0.3034000 0.3845000 
1 1 1   13   13   24 o   14.640   0.1938   14.490   0.2746   14.790   0.2736 -0.3048000 0.3876000 
1 1 1   13   13   25 o   5.0700   0.3776   5.6310   0.4777   4.5080   0.5850 1.123000 0.7553000 
1 1 1   13   13   26 o   5.3060   0.4107   4.9000   0.6989   5.7120   0.4315 -0.8120000 0.8214000 
1 1 1   13   13   27 o   5.5310   0.4190   5.4390   0.6295   5.6230   0.5530 -0.1834000 0.8379000 
1 1 1   13   13   28 o   3.6570   0.5809   3.3890   0.9341   3.9260   0.6908 -0.5372000 1.162000 
1 1 1   13   13   29 o   8.9540   0.2588   9.3250   0.3461   8.5840   0.3850 0.7413000 0.5177000 
1 1 1   13   13   30 o   3.5000   0.5765   3.3140   0.7989   3.6860   0.8314 -0.3722000 1.153000 
1 1 1   13   13   31 f   4.8500   0.4271   5.1420   0.5345   4.5580   0.6663 0.5832000 0.8542000 
1 1 1   13   13   32 o   4.7440   0.6214   4.7440   0.6214  ?   ?       ?      ? 
1 1 1   13   13   33 o   9.9200   0.3406   9.9200   0.3406  ?   ?       ?      ? 
1 1 1   13   13   34 o   11.230   0.2464   11.140   0.3232   11.310   0.3719 -0.1636000 0.4927000 
1 1 1   13   13   35 o   16.880   0.2267   16.810   0.2885   16.950   0.3497 -0.1399000 0.4534000 
1 1 1   13   13   36 o   9.9850   0.2617   9.8000   0.3531   10.170   0.3865 -0.3713000 0.5235000 
1 1 1   13   13   37 o   9.6750   0.2775   9.2250   0.3623   10.130   0.4205 -0.9004000 0.5551000 
1 1 1   13   13   38 o   6.6910   0.3533   6.5890   0.4710   6.7940   0.5267 -0.2049000 0.7065000 
1 1 1   13   13   39 o   5.8710   0.3920   5.7410   0.5363   6.0010   0.5718 -0.2602000 0.7840000 
1 1 1   13   13   40 o   7.3000   0.3320   6.9060   0.4637   7.6950   0.4752 -0.7892000 0.6640000 
1 1 1   13   13   41 o   1.9640   0.5872   1.5510   0.7318   2.3780   0.9185 -0.8273000 1.174000 
1 1 1   13   13   42 o   3.8170   0.6363   3.5100   1.0300   4.1250   0.7475 -0.6144000 1.273000 
1 1 1   13   13   43 o   5.0270   0.5491   4.2890   0.9423   5.7640   0.5641 -1.474000 1.098000 
1 1 1   13   13   44 f   2.3450   0.6536   2.5400   0.9431   2.1490   0.9050 0.3912000 1.307000 
1 1 1   13   13   45 o   4.5310   0.5652   5.1070   0.6610   3.9550   0.9170 1.151000 1.130000 
1 1 1   13   13   46 o   8.7660   0.2769   8.4470   0.4369   9.0850   0.3404 -0.6384000 0.5538000 
1 1 1   13   13   47 o   7.5190   0.3991   6.8140   0.6975   8.2240   0.3883 -1.410000 0.7983000 
1 1 1   13   13   48 o   11.990   0.2780   12.040   0.4549   11.940   0.3196 0.1002000 0.5559000 
1 1 1   13   13   49 o   7.7250   0.3491   8.1010   0.4682   7.3500   0.5180 0.7507000 0.6982000 
1 1 1   13   13   50 o   14.990   0.2459   15.320   0.3231   14.660   0.3707 0.6587000 0.4917000 
1 1 1   13   13   51 o   5.8820   0.4421   5.9350   0.6213   5.8300   0.6290 0.1053000 0.8841000 
1 1 1   13   13   52 o   12.950   0.2310   12.760   0.3463   13.150   0.3060 -0.3844000 0.4621000 
1 1 1   13   13   53 o   2.4910   0.6852   2.8070   1.0850   2.1750   0.8370 0.6317000 1.370000 
1 1 1   13   13   54 o   2.8670   0.8229   4.0040   1.4560   1.7300   0.7666 2.273000 1.646000 
1 1 1   13   13   55 o   7.5620   0.6154   6.9590   1.1700   8.1640   0.3813 -1.206000 1.231000 
1 1 1   13   13   56 o   8.7850   0.5390   8.5940   0.9404   8.9770   0.5270 -0.3831000 1.078000 
1 1 1   13   13   57 o   4.5510   0.6853   4.8640   0.9627   4.2390   0.9756 0.6246000 1.371000 
1 1 1   13   13   58 o   3.3510   0.6737   2.9380   1.1060   3.7640   0.7702 -0.8262000 1.347000 
1 1 1   13   13   59 f   3.4820   0.7339   3.4420   1.2370   3.5230   0.7899 -0.8113000E-01 1.468000 
1 1 1   13   13   60 o   3.5650   0.8054   3.4670   1.2420   3.6640   1.0250 -0.1970000 1.611000 
1 1 1   13   13   61 o   6.8800   0.5811   6.9910   0.8599   6.7700   0.7817 0.2211000 1.162000 
1 1 1   13   13   62 o   7.2130   0.3028   7.0470   0.4290   7.3800   0.4275 -0.3330000 0.6056000 
1 1 1   13   13   63 o   6.0660   0.3567   6.4970   0.4808   5.6360   0.5270 0.8612000 0.7134000 
1 1 1   13   13   64 o   4.4420   0.4374   4.3500   0.5993   4.5350   0.6372 -0.1851000 0.8747000 
1 1 1   13   13   65 o   3.9380   0.5021   4.2640   0.6333   3.6120   0.7794 0.6526000 1.004000 
1 1 1   13   13   66 o   7.4180   0.2767   7.0920   0.3894   7.7440   0.3933 -0.6518000 0.5535000 
1 1 1   13   13   67 o   1.6560   0.5194   1.6140   0.7137   1.6990   0.7548 -0.8592000E-01 1.039000 
1 1 1   13   13   68 o   6.7120   0.2921   6.7700   0.3994   6.6550   0.4263 0.1150000 0.5842000 
1 1 1   13   13   69 o   4.0630   0.4737   4.4080   0.5994   3.7180   0.7336 0.6898000 0.9473000 
1 1 1   13   13   70 o   5.7480   0.3285   5.7260   0.4524   5.7710   0.4765 -0.4466000E-01 0.6571000 
1 1 1   13   13   71 o   4.0840   0.4273   3.5940   0.6431   4.5740   0.5629 -0.9795000 0.8546000 
1 1 1   13   13   72 o   1.8780   0.5407   1.5740   0.7009   2.1820   0.8235 -0.6083000 1.081000 
1 1 1   13   13   73 o   2.7370   0.5553   2.1340   0.8042   3.3390   0.7660 -1.205000 1.111000 
1 1 1   13   13   74 o   2.9530   0.5285   2.1540   0.7797   3.7510   0.7138 -1.597000 1.057000 
1 1 1   13   13   75 o   5.1470   0.3605   5.3530   0.4660   4.9410   0.5501 0.4119000 0.7210000 
1 1 1   13   13   76 o   3.5220   0.5058   3.0300   0.7626   4.0140   0.6645 -0.9842000 1.012000 
1 1 1   13   13   77 o   3.4250   0.6293   3.7290   0.9747   3.1210   0.7964 0.6077000 1.259000 
1 1 1   13   13   78 o   2.8020   0.6214   2.5250   0.9593   3.0800   0.7902 -0.5547000 1.243000 
1 1 1   13   13   79 o   4.0640   0.5425   3.8170   0.8779   4.3110   0.6376 -0.4938000 1.085000 
1 1 1   13   13   80 o   2.7370   0.5572   3.0950   0.7155   2.3790   0.8543 0.7162000 1.114000 
1 1 1   13   13   81 o   2.3810   0.5824   2.7130   0.7808   2.0490   0.8644 0.6643000 1.165000 
1 1 1   13   13   82 o   3.5090   0.5906   2.2080   0.7816   4.8110   0.8857 -2.603000 1.181000 
1 1 1   13   13   83 o   5.2350   0.3785   4.4360   0.4814   6.0340   0.5843 -1.598000 0.7570000 
1 1 1   13   13   84 o   1.9170   0.5456   1.6230   0.7001   2.2120   0.8369 -0.5896000 1.091000 
1 1 1   13   13   85 o   2.4680   0.5936   2.1960   0.8269   2.7400   0.8518 -0.5441000 1.187000 
1 1 1   13   13   86 o   2.1550   0.5918   1.8420   0.7261   2.4670   0.9346 -0.6245000 1.184000 
1 1 1   13   13   87 o   2.2620   0.5440   2.7690   0.7255   1.7550   0.8107 1.014000 1.088000 
1 1 1   13   13   88 o   1.8530   0.5282   1.3490   0.6247   2.3570   0.8519 -1.008000 1.056000 
1 1 1   13   13   89 o   2.4930   0.5765   2.3830   0.7514   2.6030   0.8746 -0.2196000 1.153000 
1 1 1   13   13   90 o   1.1550   0.4052   0.9388   0.4708   1.3700   0.6595 -0.4317000 0.8103000 
1 1 1   13   13   91 o   3.5550   0.4870   3.7770   0.5369   3.3320   0.8127 0.4448000 0.9740000 
1 1 1   13   13   92 o   1.9970   0.5345   2.2740   0.7412   1.7200   0.7702 0.5531000 1.069000 
1 1 1   13   15    0 o   12.320   0.3330   12.320   0.3330   12.320   0.3330 0.000000 0.000000 
1 1 1   13   15    1 o   9.8330   0.2682   9.6980   0.3775   9.9680   0.3812 -0.2702000 0.5365000 
1 1 1   13   15    2 o   12.700   0.2354   12.720   0.3343   12.680   0.3314 0.4880000E-01 0.4708000 
1 1 1   13   15    3 o   18.050   0.2172   18.110   0.3058   18.000   0.3086 0.1050000 0.4345000 
1 1 1   13   15    4 o   7.5480   0.3219   7.6130   0.4444   7.4820   0.4659 0.1317000 0.6439000 
1 1 1   13   15    5 o   14.740   0.2229   14.720   0.3165   14.750   0.3141 -0.2591000E-01 0.4459000 
1 1 1   13   15    6 o   7.1860   0.3291   7.1250   0.4715   7.2470   0.4594 -0.1220000 0.6583000 
1 1 1   13   15    7 o   6.6530   0.3466   6.8450   0.4872   6.4600   0.4932 0.3852000 0.6933000 
1 1 1   13   15    8 o   13.020   0.2378   12.810   0.3513   13.240   0.3205 -0.4329000 0.4755000 
1 1 1   13   15    9 o   6.2490   0.3792   5.9000   0.5749   6.5970   0.4947 -0.6968000 0.7585000 
1 1 1   13   15   10 o   7.5560   0.4785   7.2680   0.8550   7.8440   0.4298 -0.5763000 0.9570000 
1 1 1   13   15   11 o   3.4510   0.7779   3.7790   1.2710   3.1220   0.8977 0.6574000 1.556000 
1 1 1   13   15   12 o   3.9150   0.7112   3.2850   1.2440   4.5450   0.6887 -1.259000 1.422000 
1 1 1   13   15   13 o   2.2910   0.6680   2.0740   0.9819   2.5090   0.9061 -0.4350000 1.336000 
1 1 1   13   15   14 o   6.7150   0.3532   6.4090   0.5525   7.0220   0.4403 -0.6134000 0.7065000 
1 1 1   13   15   15 o   10.400   0.2580   10.190   0.3778   10.620   0.3515 -0.4284000 0.5160000 
1 1 1   13   15   16 o   13.080   0.2383   13.120   0.3349   13.050   0.3391 0.7808000E-01 0.4766000 
1 1 1   13   15   17 o   3.8230   0.5978   3.1740   0.9561   4.4710   0.7178 -1.297000 1.196000 
1 1 1   13   15   18 o   9.0560   0.2915   8.9530   0.4432   9.1600   0.3786 -0.2069000 0.5829000 
1 1 1   13   15   19 o   8.3560   0.3734   8.8000   0.5857   7.9130   0.4633 0.8868000 0.7468000 
1 1 1   13   15   20 o   3.3890   0.7220   2.7670   1.0890   4.0110   0.9481 -1.244000 1.444000 
1 1 1   13   15   21 o   13.680   0.2996   13.930   0.4665   13.430   0.3759 0.4979000 0.5991000 
1 1 1   13   15   22 o   5.7340   0.4629   5.7080   0.6423   5.7590   0.6667 -0.5075000E-01 0.9257000 
1 1 1   13   15   23 o   8.4040   0.3383   8.4220   0.4584   8.3870   0.4976 0.3475000E-01 0.6766000 
1 1 1   13   15   24 o   4.9730   0.4986   4.9860   0.7614   4.9610   0.6439 0.2563000E-01 0.9971000 
1 1 1   13   15   25 o   7.6340   0.5510   8.1480   0.4991   7.1210   0.9825 1.027000 1.102000 
1 1 1   13   15   26 o   5.0560   0.7386   5.0560   0.7386  ?   ?       ?      ? 
1 1 1   13   15   27 o   5.0220   0.5593   4.7450   0.7897   5.2990   0.7923 -0.5541000 1.119000 
1 1 1   13   15   28 o   4.0780   0.6320   3.8850   0.9653   4.2700   0.8161 -0.3857000 1.264000 
1 1 1   13   15   29 o   6.8660   0.4094   6.9100   0.5580   6.8220   0.5991 0.8753000E-01 0.8187000 
1 1 1   13   15   30 f   4.8010   0.5775   4.5970   0.9145   5.0050   0.7054 -0.4075000 1.155000 
1 1 1   13   15   31 o   5.9360   0.4848   5.5800   0.7340   6.2920   0.6337 -0.7116000 0.9697000 
1 1 1   13   15   32 o   5.4820   0.4953   5.9120   0.7021   5.0520   0.6988 0.8604000 0.9906000 
1 1 1   13   15   33 o   5.4700   0.5529   4.2240   0.9576   6.7170   0.5531 -2.493000 1.106000 
1 1 1   13   15   34 o   3.9890   0.7089   3.9740   0.9700   4.0040   1.0340 -0.3018000E-01 1.418000 
1 1 1   13   15   35 o   8.4410   0.3598   8.6060   0.5194   8.2760   0.4979 0.3295000 0.7195000 
1 1 1   13   15   36 o   8.7230   0.3472   8.6140   0.4995   8.8330   0.4824 -0.2192000 0.6944000 
1 1 1   13   15   37 o   6.0960   0.4872   5.6490   0.7164   6.5430   0.6606 -0.8939000 0.9745000 
1 1 1   13   15   38 o   3.5970   0.6966   3.7630   0.9876   3.4310   0.9827 0.3317000 1.393000 
1 1 1   13   15   39 o   7.5520   0.4387   7.1800   0.7034   7.9240   0.5246 -0.7432000 0.8774000 
1 1 1   13   15   40 o   2.7420   0.6743   2.0960   0.9082   3.3880   0.9971 -1.292000 1.349000 
1 1 1   13   15   41 o   3.1820   0.7259   3.5580   0.9937   2.8070   1.0580 0.7514000 1.452000 
1 1 1   13   15   42 o   9.1050   0.3334   8.5660   0.4727   9.6430   0.4703 -1.077000 0.6668000 
1 1 1   13   15   43 o   3.5230   0.6757   3.9460   0.9191   3.1010   0.9907 0.8457000 1.351000 
1 1 1   13   15   44 o   5.5600   0.4866   5.0640   0.7603   6.0570   0.6076 -0.9929000 0.9732000 
1 1 1   13   15   45 o   6.9380   0.4063   6.9740   0.5457   6.9010   0.6021 0.7237000E-01 0.8126000 
1 1 1   13   15   46 o   3.9070   0.6571   4.0990   0.9169   3.7150   0.9414 0.3847000 1.314000 
1 1 1   13   15   47 o   7.7790   0.3541   7.3820   0.5166   8.1760   0.4845 -0.7946000 0.7082000 
1 1 1   13   15   48 o   4.0350   0.6074   3.4230   0.9212   4.6470   0.7918 -1.224000 1.215000 
1 1 1   13   15   49 o   1.9610   0.5887   1.4340   0.6935   2.4880   0.9515 -1.054000 1.177000 
1 1 1   13   15   50 o   10.430   0.4563   10.430   0.4157   10.430   0.8125 -0.2985000E-03 0.9127000 
1 1 1   13   15   51 o   7.6520   0.6426   7.8070   0.5177   7.4970   1.1760 0.3095000 1.285000 
1 1 1   13   15   52 o   6.0000   0.7201   6.4160   0.5090   5.5830   1.3470 0.8330000 1.440000 
1 1 1   13   15   53 f   5.9950   0.4267   5.0660   0.6241   6.9240   0.5821 -1.857000 0.8535000 
1 1 1   13   15   54 o   8.9510   0.3444   9.5590   0.5524   8.3430   0.4114 1.216000 0.6888000 
1 1 1   13   15   55 o   3.6410   0.6133   4.0400   0.6799   3.2420   1.0210 0.7973000 1.227000 
1 1 1   13   15   56 o   7.0490   0.4147   7.5900   0.6028   6.5090   0.5698 1.081000 0.8295000 
1 1 1   13   15   57 o   3.4720   0.6813   3.2770   1.1130   3.6660   0.7866 -0.3897000 1.363000 
1 1 1   13   15   58 o   2.7990   0.7449   2.9380   1.2030   2.6610   0.8794 0.2769000 1.490000 
1 1 1   13   15   59 f   2.6970   0.6117   1.7540   0.8342   3.6400   0.8950 -1.886000 1.223000 
1 1 1   13   15   60 o   3.1870   0.7185   3.2990   1.0300   3.0750   1.0020 0.2244000 1.437000 
1 1 1   13   15   61 o   3.9780   0.6575   3.6940   0.9970   4.2630   0.8573 -0.5691000 1.315000 
1 1 1   13   15   62 o   3.1580   0.6635   3.6340   0.9846   2.6810   0.8897 0.9529000 1.327000 
1 1 1   13   15   63 o   4.9860   0.5298   4.0940   0.9315   5.8790   0.5051 -1.785000 1.060000 
1 1 1   13   15   64 o   3.9470   0.5916   3.1780   1.0280   4.7150   0.5862 -1.537000 1.183000 
1 1 1   13   15   65 o   2.9810   0.6360   3.8270   0.9510   2.1340   0.8449 1.693000 1.272000 
1 1 1   13   15   66 o   3.9410   0.5810   4.2690   0.8834   3.6130   0.7549 0.6567000 1.162000 
1 1 1   13   15   67 o   2.5640   0.6347   2.3000   0.9368   2.8270   0.8565 -0.5275000 1.269000 
1 1 1   13   15   68 o   2.4090   0.6203   3.1350   0.9920   1.6820   0.7450 1.454000 1.241000 
1 1 1   13   15   69 o   2.7650   0.6461   2.9010   0.9682   2.6290   0.8557 0.2723000 1.292000 
1 1 1   13   15   70 o   2.1940   0.5689   2.5530   0.8279   1.8350   0.7804 0.7181000 1.138000 
1 1 1   13   15   71 o   2.5250   0.5906   2.4780   0.7975   2.5730   0.8714 -0.9537000E-01 1.181000 
1 1 1   13   15   72 o   5.0250   0.4461   5.2240   0.4683   4.8260   0.7595 0.3979000 0.8923000 
1 1 1   13   15   73 f   2.1500   0.5497   2.5490   0.7842   1.7510   0.7706 0.7986000 1.099000 
1 1 1   13   15   74 o   3.9760   0.4601   3.9170   0.6190   4.0350   0.6808 -0.1181000 0.9202000 
1 1 1   13   15   75 o   2.8550   0.5871   2.5860   0.7843   3.1250   0.8740 -0.5387000 1.174000 
1 1 1   13   15   76 o   3.0550   0.5967   2.9740   0.7383   3.1370   0.9376 -0.1636000 1.193000 
1 1 1   13   15   77 o   3.3280   0.6804   2.6990   0.8226   3.9570   1.0840 -1.258000 1.361000 
1 1 1   13   15   78 o   2.1870   0.5499   2.6950   0.8066   1.6790   0.7477 1.016000 1.100000 
1 1 1   13   15   79 o   2.9000   0.5507   3.0340   0.7240   2.7660   0.8300 0.2685000 1.101000 
1 1 1   13   15   80 o   2.3630   0.5615   1.9420   0.7462   2.7840   0.8391 -0.8427000 1.123000 
1 1 1   13   15   81 o   1.9730   0.5831   1.7590   0.7329   2.1870   0.9072 -0.4286000 1.166000 
1 1 1   13   15   82 o   1.9870   0.5561   2.2380   0.7778   1.7360   0.7950 0.5017000 1.112000 
1 1 1   13   15   83 o   3.2190   0.6628   3.1920   0.6913   3.2460   1.1310 -0.5431000E-01 1.326000 
1 1 1   13   15   84 f   1.9610   0.5650   2.0100   0.7555   1.9120   0.8404 0.9803000E-01 1.130000 
1 1 1   13   15   85 o   1.7940   0.5546   1.4380   0.6549   2.1510   0.8952 -0.7128000 1.109000 
1 1 1   13   15   86 o   2.9450   0.5920   2.1450   0.7606   3.7460   0.9073 -1.601000 1.184000 
1 1 1   13   15   87 o   1.7230   0.5373   1.6620   0.7386   1.7850   0.7806 -0.1238000 1.075000 
1 1 1   13   15   88 o   2.2360   0.5755   2.6150   0.8379   1.8570   0.7891 0.7576000 1.151000 
1 1 1   13   17    0 o   7.8010   0.5596   7.8010   0.5596   7.8010   0.5596 0.000000 0.000000 
1 1 1   13   17    1 o   13.710   0.3075   13.750   0.3877   13.670   0.4773 0.8210000E-01 0.6149000 
1 1 1   13   17    2 o   7.2820   0.4018   7.5530   0.5720   7.0100   0.5645 0.5430000 0.8037000 
1 1 1   13   17    3 o   14.140   0.2699   13.880   0.3849   14.400   0.3786 -0.5229000 0.5399000 
1 1 1   13   17    4 o   3.7780   0.7057   4.2300   0.9527   3.3270   1.0410 0.9033000 1.411000 
1 1 1   13   17    5 o   2.7820   0.7295   3.0660   1.0550   2.4980   1.0080 0.5681000 1.459000 
1 1 1   13   17    6 o   4.9660   0.6021   4.9040   0.8717   5.0290   0.8308 -0.1241000 1.204000 
1 1 1   13   17    7 o   3.0540   0.7330   2.6480   1.0390   3.4600   1.0340 -0.8122000 1.466000 
1 1 1   13   17    8 o   7.7870   0.4152   7.6670   0.6315   7.9080   0.5391 -0.2411000 0.8303000 
1 1 1   13   17    9 o   11.040   0.3176   11.260   0.4523   10.810   0.4461 0.4482000 0.6353000 
1 1 1   13   17   10 o   9.3020   0.4047   9.3380   0.6738   9.2650   0.4485 0.7316000E-01 0.8094000 
1 1 1   13   17   11 o   6.1370   0.5675   5.7920   0.9544   6.4830   0.6142 -0.6913000 1.135000 
1 1 1   13   17   12 o   8.0770   0.4676   7.5410   0.8054   8.6120   0.4753 -1.071000 0.9352000 
1 1 1   13   17   13 o   9.9060   0.3318   10.060   0.4854   9.7510   0.4526 0.3096000 0.6637000 
1 1 1   13   17   14 o   4.3340   0.6441   4.0170   0.9639   4.6500   0.8545 -0.6334000 1.288000 
1 1 1   13   17   15 o   3.0810   0.7084   3.8000   1.0240   2.3620   0.9787 1.437000 1.417000 
1 1 1   13   17   16 o   5.9910   0.7709   6.5570   0.6295   5.4260   1.4070 1.131000 1.542000 
1 1 1   13   17   17 o   6.3320   0.7020   6.3090   0.6300   6.3540   1.2550 -0.4534000E-01 1.404000 
1 1 1   13   17   18 o   13.450   0.4033   13.780   0.3705   13.130   0.7164 0.6493000 0.8065000 
1 1 1   13   17   19 o   13.360   0.2769   12.960   0.3893   13.760   0.3940 -0.8015000 0.5539000 
1 1 1   13   17   20 o   9.8070   0.3222   9.5110   0.4726   10.100   0.4379 -0.5935000 0.6443000 
1 1 1   13   17   21 o   15.010   0.2596   15.160   0.3506   14.850   0.3830 0.3190000 0.5192000 
1 1 1   13   17   22 o   7.1870   0.4382   7.6140   0.5862   6.7600   0.6516 0.8542000 0.8765000 
1 1 1   13   17   23 o   10.990   0.3044   11.060   0.4385   10.920   0.4222 0.1340000 0.6087000 
1 1 1   13   17   24 o   7.0220   0.4395   6.9740   0.6204   7.0700   0.6228 -0.9573000E-01 0.8791000 
1 1 1   13   17   25 o   11.780   0.3097   11.840   0.4084   11.710   0.4658 0.1302000 0.6195000 
1 1 1   13   17   26 o   6.3520   0.5106   7.4040   0.5805   5.3010   0.8401 2.103000 1.021000 
1 1 1   13   17   27 o   10.500   0.3391   10.300   0.4666   10.690   0.4923 -0.3919000 0.6782000 
1 1 1   13   17   28 f   7.2500   0.4377   7.1780   0.5956   7.3220   0.6416 -0.1440000 0.8754000 
1 1 1   13   17   29 o   3.7050   0.7393   2.8540   1.0830   4.5560   1.0060 -1.702000 1.479000 
1 1 1   13   17   30 o   5.5620   0.5887   4.3590   0.9690   6.7660   0.6687 -2.408000 1.177000 
1 1 1   13   17   31 o   4.6360   0.7289   3.6790   1.2180   5.5930   0.8004 -1.915000 1.458000 
1 1 1   13   17   32 o   7.0550   0.5671   6.4650   0.9000   7.6460   0.6902 -1.180000 1.134000 
1 1 1   13   17   33 o   8.2200   0.4612   7.7440   0.7290   8.6970   0.5651 -0.9524000 0.9223000 
1 1 1   13   17   34 o   3.4660   0.7993   2.8290   1.1520   4.1030   1.1090 -1.273000 1.599000 
1 1 1   13   17   35 o   9.4430   0.5251   8.7060   0.9239   10.180   0.4995 -1.475000 1.050000 
1 1 1   13   17   36 o   2.1490   0.6810   2.5740   1.0880   1.7230   0.8196 0.8506000 1.362000 
1 1 1   13   17   37 o   5.0750   0.6783   3.3970   1.1870   6.7530   0.6562 -3.356000 1.357000 
1 1 1   13   17   38 o   3.9320   0.7494   3.5800   1.1110   4.2830   1.0060 -0.7037000 1.499000 
1 1 1   13   17   39 o   3.8220   0.7595   3.1270   1.0760   4.5170   1.0720 -1.390000 1.519000 
1 1 1   13   17   40 o   4.7980   0.6611   3.6480   1.0860   5.9480   0.7543 -2.300000 1.322000 
1 1 1   13   17   41 o   3.0930   0.7721   3.4650   1.1290   2.7200   1.0530 0.7449000 1.544000 
1 1 1   13   17   42 o   1.9580   0.6306   1.7240   0.8237   2.1910   0.9550 -0.4663000 1.261000 
1 1 1   13   17   43 o   3.7330   0.8726   3.7770   1.3210   3.6890   1.1400 0.8851000E-01 1.745000 
1 1 1   13   17   44 o   3.1080   0.8479   3.3200   1.2990   2.8950   1.0900 0.4248000 1.696000 
1 1 1   13   17   45 o   7.7870   0.5939   7.6680   0.8358   7.9070   0.8440 -0.2393000 1.188000 
1 1 1   13   17   46 o   4.9970   0.6078   6.0420   0.8079   3.9510   0.9083 2.091000 1.216000 
1 1 1   13   17   47 o   11.890   0.4549   11.740   0.7408   12.040   0.5284 -0.3016000 0.9099000 
1 1 1   13   17   48 o   2.3830   0.7320   2.0710   0.9371   2.6950   1.1250 -0.6233000 1.464000 
1 1 1   13   17   49 o   4.2050   0.7984   3.5090   1.1390   4.9010   1.1190 -1.392000 1.597000 
1 1 1   13   17   50 o   2.3790   0.7311   2.0880   0.9436   2.6700   1.1170 -0.5826000 1.462000 
1 1 1   13   17   51 o   3.5910   0.6850   2.7950   1.0890   4.3880   0.8312 -1.593000 1.370000 
1 1 1   13   17   52 o   5.4180   0.5365   5.6930   0.7933   5.1430   0.7225 0.5505000 1.073000 
1 1 1   13   17   53 o   2.7790   0.7043   2.5110   1.0040   3.0470   0.9885 -0.5361000 1.409000 
1 1 1   13   17   54 o   3.4030   0.6266   4.5940   0.8526   2.2110   0.9185 2.383000 1.253000 
1 1 1   13   17   55 o   5.0520   0.5295   4.1510   0.8723   5.9530   0.6003 -1.801000 1.059000 
1 1 1   13   17   56 o   3.8610   0.6505   3.8210   0.9654   3.9020   0.8723 -0.8087000E-01 1.301000 
1 1 1   13   17   57 o   2.7630   0.7458   2.7790   0.9827   2.7470   1.1220 0.3206000E-01 1.492000 
1 1 1   13   17   58 o   2.6270   0.6919   2.4280   0.9809   2.8270   0.9762 -0.3988000 1.384000 
1 1 1   13   17   59 f   3.6680   0.6215   2.6000   0.9785   4.7360   0.7667 -2.135000 1.243000 
1 1 1   13   17   60 o   2.0210   0.6132   1.6390   0.7810   2.4020   0.9455 -0.7633000 1.226000 
1 1 1   13   17   61 o   3.2800   0.6297   2.4100   1.0440   4.1510   0.7040 -1.741000 1.259000 
1 1 1   13   17   62 o   3.1920   0.5358   1.7790   0.8515   4.6040   0.6507 -2.825000 1.072000 
1 1 1   13   17   63 o   2.7880   0.6669   3.0660   1.0110   2.5100   0.8702 0.5562000 1.334000 
1 1 1   13   17   64 o   3.0080   0.6877   3.1650   0.9598   2.8510   0.9853 0.3138000 1.375000 
1 1 1   13   17   65 o   2.2410   0.6068   1.8470   0.8350   2.6360   0.8806 -0.7896000 1.214000 
1 1 1   13   17   66 o   2.6530   0.6099   2.0550   0.8778   3.2510   0.8470 -1.196000 1.220000 
1 1 1   13   17   67 o   2.0080   0.5961   2.0420   0.8684   1.9750   0.8169 0.6720000E-01 1.192000 
1 1 1   13   17   68 o   2.1970   0.6285   1.8060   0.8157   2.5890   0.9565 -0.7823000 1.257000 
1 1 1   13   17   69 o   3.2420   0.7399   2.7930   0.9453   3.6900   1.1390 -0.8968000 1.480000 
1 1 1   13   17   70 o   4.0570   0.6988   3.0220   0.9644   5.0910   1.0120 -2.069000 1.398000 
1 1 1   13   17   71 f   3.7890   0.7401   3.3950   0.9668   4.1830   1.1210 -0.7882000 1.480000 
1 1 1   13   17   72 o   2.6670   0.6905   3.2950   1.0630   2.0390   0.8820 1.256000 1.381000 
1 1 1   13   17   73 o   2.9520   0.6601   2.6870   1.0340   3.2170   0.8206 -0.5303000 1.320000 
1 1 1   13   17   74 o   2.6830   0.6520   3.0510   0.9793   2.3140   0.8611 0.7363000 1.304000 
1 1 1   13   17   75 o   2.8510   0.6437   2.9860   0.9625   2.7160   0.8549 0.2695000 1.287000 
1 1 1   13   17   76 o   1.5720   0.5149   1.2630   0.6033   1.8810   0.8347 -0.6173000 1.030000 
1 1 1   13   17   77 o   3.3150   0.5903   3.4740   0.7061   3.1560   0.9461 0.3175000 1.181000 
1 1 1   13   17   78 o   2.1210   0.6046   2.1560   0.8206   2.0860   0.8883 0.6949000E-01 1.209000 
1 1 1   13   17   79 o   2.4630   0.5061   3.4470   0.7364   1.4800   0.6944 1.967000 1.012000 
1 1 1   13   17   80 o   2.0390   0.5746   1.7590   0.7576   2.3180   0.8641 -0.5590000 1.149000 
1 1 1   13   17   81 o   1.9460   0.5347   2.2590   0.7679   1.6330   0.7444 0.6262000 1.069000 
1 1 1   13   17   82 o   1.4240   0.4701   1.2660   0.6000   1.5820   0.7239 -0.3161000 0.9403000 
1 1 1   13   19    0 o   2.4580   1.1080   2.4580   1.1080   2.4580   1.1080 0.000000 0.000000 
1 1 1   13   19    1 o   6.7760   0.6132   7.1020   0.7357   6.4510   0.9812 0.6520000 1.226000 
1 1 1   13   19    2 o   3.3810   0.8067   2.6270   1.0890   4.1360   1.1910 -1.509000 1.613000 
1 1 1   13   19    3 o   5.6610   0.6951   6.9240   0.7392   4.3970   1.1770 2.527000 1.390000 
1 1 1   13   19    4 o   5.5560   0.6436   5.2290   1.0030   5.8840   0.8067 -0.6546000 1.287000 
1 1 1   13   19    5 o   5.6010   0.8398   5.7890   0.8940   5.4130   1.4220 0.3759000 1.680000 
1 1 1   13   19    6 o   3.4530   0.9067   3.5570   1.1730   3.3490   1.3830 0.2080000 1.813000 
1 1 1   13   19    7 o   4.5130   0.9192   4.5180   1.1000   4.5080   1.4730 0.1001000E-01 1.838000 
1 1 1   13   19    8 o   6.4250   0.5898   5.8150   0.9197   7.0350   0.7386 -1.220000 1.180000 
1 1 1   13   19    9 o   3.0160   0.8003   3.1350   1.1610   2.8970   1.1020 0.2384000 1.601000 
1 1 1   13   19   10 o   4.8070   0.7025   5.9230   0.8549   3.6920   1.1150 2.231000 1.405000 
1 1 1   13   19   11 o   1.9410   0.6446   1.9070   0.8996   1.9740   0.9235 -0.6671000E-01 1.289000 
1 1 1   13   19   12 o   2.8760   0.7659   2.9180   1.0950   2.8350   1.0720 0.8349000E-01 1.532000 
1 1 1   13   19   13 o   3.6920   0.7521   3.6760   1.0760   3.7070   1.0510 -0.3077000E-01 1.504000 
1 1 1   13   19   14 o   5.1350   0.6274   6.0990   0.7240   4.1720   1.0250 1.926000 1.255000 
1 1 1   13   19   15 o   7.3260   0.4571   7.0270   0.6396   7.6240   0.6533 -0.5974000 0.9143000 
1 1 1   13   19   16 o   9.5960   0.3474   9.3060   0.4734   9.8850   0.5086 -0.5792000 0.6948000 
1 1 1   13   19   17 o   8.3080   0.3795   8.1800   0.5237   8.4360   0.5494 -0.2560000 0.7591000 
1 1 1   13   19   18 o   6.1250   0.4737   6.1580   0.6479   6.0930   0.6911 0.6536000E-01 0.9474000 
1 1 1   13   19   19 o   3.9340   0.6758   4.9460   0.7898   2.9210   1.0970 2.025000 1.352000 
1 1 1   13   19   20 o   3.0610   0.7254   2.6030   1.0040   3.5190   1.0480 -0.9164000 1.451000 
1 1 1   13   19   21 o   7.2790   0.4018   7.3280   0.5496   7.2310   0.5864 0.9680000E-01 0.8037000 
1 1 1   13   19   22 o   2.2150   0.6736   2.2830   0.9563   2.1470   0.9489 0.1359000 1.347000 
1 1 1   13   19   23 f   1.9670   0.6240   1.7100   0.8061   2.2240   0.9527 -0.5145000 1.248000 
1 1 1   13   19   24 o   4.1530   0.7707   4.7030   0.8514   3.6030   1.2850 1.101000 1.541000 
1 1 1   13   19   25 o   3.9530   0.7047   2.4990   0.9936   5.4060   0.9997 -2.906000 1.409000 
1 1 1   13   19   26 o   6.5640   0.5128   5.5490   0.7148   7.5800   0.7355 -2.031000 1.026000 
1 1 1   13   19   27 o   3.3290   0.7144   4.0770   0.9375   2.5810   1.0780 1.495000 1.429000 
1 1 1   13   19   28 f   5.6160   0.5814   5.4590   0.7193   5.7730   0.9138 -0.3144000 1.163000 
1 1 1   13   19   29 o   3.6740   0.7355   4.1940   0.9322   3.1540   1.1380 1.040000 1.471000 
1 1 1   13   19   30 o   6.3900   0.4915   6.0060   0.6059   6.7740   0.7742 -0.7677000 0.9831000 
1 1 1   13   19   31 o   3.6860   0.7543   4.5240   1.0320   2.8480   1.1000 1.676000 1.509000 
1 1 1   13   19   32 o   5.7150   0.5378   5.5770   0.6379   5.8530   0.8661 -0.2754000 1.076000 
1 1 1   13   19   33 o   9.4790   0.3870   9.4790   0.3870  ?   ?       ?      ? 
1 1 1   13   19   34 o   3.1080   0.7117   2.1710   0.8830   4.0440   1.1160 -1.873000 1.423000 
1 1 1   13   19   35 o   3.6080   0.7281   3.3630   0.9217   3.8530   1.1270 -0.4900000 1.456000 
1 1 1   13   19   36 o   3.4180   0.7688   2.5770   0.9581   4.2580   1.2030 -1.681000 1.538000 
1 1 1   13   19   37 o   5.8970   0.5615   5.8970   0.5615  ?   ?       ?      ? 
1 1 1   13   19   38 o   3.4820   0.7191   2.7320   0.9034   4.2320   1.1190 -1.500000 1.438000 
1 1 1   13   19   39 o   4.4170   0.6708   3.7280   0.7399   5.1060   1.1190 -1.378000 1.342000 
1 1 1   13   19   40 o   2.8580   0.7327   2.3520   0.8536   3.3630   1.1910 -1.011000 1.465000 
1 1 1   13   19   41 o   2.8270   0.8340   2.8270   0.8340  ?   ?       ?      ? 
1 1 1   13   19   42 f   1.9620   0.7975   1.9620   0.7975  ?   ?       ?      ? 
1 1 1   13   19   43 o   1.7220   0.7505   1.7220   0.7505  ?   ?       ?      ? 
1 1 1   13   19   44 o   3.6880   0.6951   3.3580   0.7721   4.0180   1.1560 -0.6600000 1.390000 
1 1 1   13   19   45 o   6.8360   0.4512   5.7000   0.4914   7.9710   0.7568 -2.271000 0.9023000 
1 1 1   13   19   46 o   2.1970   0.6640   1.9670   0.7985   2.4270   1.0610 -0.4601000 1.328000 
1 1 1   13   19   47 o   2.4250   0.6605   1.2050   0.5916   3.6440   1.1810 -2.439000 1.321000 
1 1 1   13   19   48 o   2.9490   0.7081   2.6200   0.8200   3.2770   1.1550 -0.6570000 1.416000 
1 1 1   13   19   49 o   2.2670   0.6810   1.9390   0.7931   2.5950   1.1070 -0.6560000 1.362000 
1 1 1   13   19   50 f   2.8480   0.7103   2.5530   0.8187   3.1430   1.1610 -0.5898000 1.421000 
1 1 1   13   19   51 o   4.2320   0.6316   3.9850   0.6123   4.4780   1.1050 -0.4924000 1.263000 
1 1 1   13   19   52 o   1.7720   0.5615   1.3020   0.6232   2.2410   0.9342 -0.9385000 1.123000 
1 1 1   13   19   53 o   2.4760   0.5411   3.2930   0.7450   1.6590   0.7850 1.635000 1.082000 
1 1 1   13   19   54 o   2.7300   0.6482   2.8680   0.8190   2.5930   1.0050 0.2751000 1.296000 
1 1 1   13   19   55 o   2.4490   0.6438   2.3180   0.8285   2.5810   0.9858 -0.2632000 1.288000 
1 1 1   13   19   56 o   1.9510   0.5947   1.7210   0.7424   2.1800   0.9293 -0.4589000 1.189000 
1 1 1   13   19   57 o   2.3170   0.6342   2.1240   0.8075   2.5110   0.9783 -0.3864000 1.268000 
1 1 1   13   19   58 o   2.2050   0.6274   1.7400   0.7725   2.6700   0.9888 -0.9302000 1.255000 
1 1 1   13   19   59 o   2.3660   0.6204   1.6040   0.7336   3.1280   1.0010 -1.523000 1.241000 
1 1 1   13   19   60 f   4.2810   0.5585   4.1280   0.7134   4.4340   0.8595 -0.3066000 1.117000 
1 1 1   13   19   61 o   2.9710   0.6516   2.6010   0.8783   3.3420   0.9628 -0.7407000 1.303000 
1 1 1   13   19   62 o   2.2930   0.7075   2.5520   1.0950   2.0340   0.8959 0.5179000 1.415000 
1 1 1   13   19   63 o   2.9550   0.7657   3.4550   1.1850   2.4560   0.9698 0.9983000 1.531000 
1 1 1   13   19   64 o   2.9620   0.6856   2.5000   0.9477   3.4240   0.9909 -0.9242000 1.371000 
1 1 1   13   19   65 o   2.6020   0.7131   2.4000   1.0230   2.8040   0.9938 -0.4037000 1.426000 
1 1 1   13   19   66 o   2.3810   0.6784   2.1670   0.9630   2.5940   0.9556 -0.4273000 1.357000 
1 1 1   13   19   67 o   2.2330   0.6535   2.3170   0.9890   2.1480   0.8545 0.1687000 1.307000 
1 1 1   13   19   68 o   1.6400   0.5425   1.7480   0.7978   1.5320   0.7354 0.2159000 1.085000 
1 1 1   13   19   69 o   2.6240   0.6067   3.4490   0.9283   1.7980   0.7813 1.651000 1.213000 
1 1 1   13   19   70 o   2.2940   0.6457   2.6340   0.9637   1.9550   0.8597 0.6788000 1.291000 
1 1 1   13   19   71 o   2.1690   0.6242   2.5540   0.9523   1.7840   0.8072 0.7701000 1.248000 
1 1 1   13   19   72 o   2.9520   0.6705   3.1090   0.9458   2.7950   0.9507 0.3146000 1.341000 
1 1 1   13   19   73 o   2.1190   0.6043   2.1240   0.8792   2.1140   0.8292 0.1042000E-01 1.209000 
1 1 1   13   19   74 o   2.2490   0.5503   1.5070   0.7181   2.9910   0.8341 -1.484000 1.101000 
1 1 1   13   19   75 o   2.1470   0.6118   2.5050   0.9415   1.7880   0.7815 0.7172000 1.224000 
1 1 1   13   19   76 o   2.5050   0.6702   2.7910   0.9769   2.2190   0.9179 0.5717000 1.340000 
1 1 1   13   21    0 o   3.2550   1.0210   3.2550   1.0210   3.2550   1.0210 0.000000 0.000000 
1 1 1   13   21    1 o   2.8440   0.6917   2.2600   0.9443   3.4290   1.0110 -1.168000 1.383000 
1 1 1   13   21    2 o   3.3880   0.6323   2.1500   0.9312   4.6250   0.8557 -2.475000 1.265000 
1 1 1   13   21    3 o   2.8690   0.7241   3.0170   1.0190   2.7210   1.0290 0.2964000 1.448000 
1 1 1   13   21    4 o   2.2580   0.6408   1.6320   0.7822   2.8840   1.0150 -1.253000 1.282000 
1 1 1   13   21    5 o   2.2830   0.6686   1.8670   0.8581   2.6990   1.0260 -0.8327000 1.337000 
1 1 1   13   21    6 o   2.6920   0.6831   2.0690   0.9164   3.3150   1.0130 -1.247000 1.366000 
1 1 1   13   21    7 o   2.0140   0.6684   2.3490   1.0680   1.6790   0.8037 0.6697000 1.337000 
1 1 1   13   21    8 o   5.7210   0.6929   4.9690   1.2260   6.4730   0.6455 -1.505000 1.386000 
1 1 1   13   21    9 o   3.0310   0.8233   3.5460   1.2940   2.5160   1.0190 1.030000 1.647000 
1 1 1   13   21   10 o   3.9180   0.7911   3.6030   1.2940   4.2340   0.9110 -0.6310000 1.582000 
1 1 1   13   21   11 o   4.0490   0.7032   2.8040   1.1970   5.2930   0.7380 -2.489000 1.406000 
1 1 1   13   21   12 f   4.7220   0.6111   4.3640   0.9236   5.0810   0.8004 -0.7176000 1.222000 
1 1 1   13   21   13 o   2.3970   0.6736   2.7790   1.0050   2.0160   0.8972 0.7621000 1.347000 
1 1 1   13   21   14 o   6.0320   0.5837   5.2040   0.7528   6.8590   0.8923 -1.655000 1.167000 
1 1 1   13   21   15 o   4.6530   0.5871   5.1650   0.7433   4.1410   0.9090 1.023000 1.174000 
1 1 1   13   21   16 o   4.2550   0.6432   3.5300   1.0020   4.9800   0.8072 -1.450000 1.286000 
1 1 1   13   21   17 o   4.8610   0.7070   4.5060   0.8796   5.2150   1.1070 -0.7093000 1.414000 
1 1 1   13   21   18 o   2.3710   0.7285   2.0350   0.9046   2.7070   1.1420 -0.6719000 1.457000 
1 1 1   13   21   19 o   4.3490   0.7943   3.6900   1.0240   5.0090   1.2150 -1.319000 1.589000 
1 1 1   13   21   20 o   3.4970   0.7920   3.6680   1.0080   3.3250   1.2220 0.3431000 1.584000 
1 1 1   13   21   21 o   2.4910   0.7444   2.2060   0.9471   2.7760   1.1490 -0.5705000 1.489000 
1 1 1   13   21   22 o   1.7220   0.5961   1.4700   0.7145   1.9740   0.9545 -0.5047000 1.192000 
1 1 1   13   21   23 o   2.9680   0.7262   1.8310   0.8270   4.1060   1.1940 -2.275000 1.452000 
1 1 1   13   21   24 o   3.3240   0.8125   2.9150   0.9999   3.7340   1.2810 -0.8184000 1.625000 
1 1 1   13   21   25 o   2.7450   0.7326   1.8300   0.8216   3.6610   1.2130 -1.830000 1.465000 
1 1 1   13   21   26 o   3.0170   0.7509   2.0290   0.9082   4.0050   1.1960 -1.976000 1.502000 
1 1 1   13   21   27 o   4.1660   1.1820  ?   ?    4.1660   1.1820      ?      ? 
1 1 1   13   21   28 o   2.6800   0.7592   2.4420   0.9698   2.9180   1.1680 -0.4760000 1.518000 
1 1 1   13   21   29 o   4.9220   0.6324   3.7720   0.8490   6.0720   0.9375 -2.300000 1.265000 
1 1 1   13   21   30 o   2.4720   0.7245   1.8470   0.8086   3.0970   1.2020 -1.251000 1.449000 
1 1 1   13   21   31 o   3.0330   0.7590   2.8470   0.9184   3.2180   1.2090 -0.3717000 1.518000 
1 1 1   13   21   32 o   4.1800   0.6479   4.1800   0.6479  ?   ?       ?      ? 
1 1 1   13   21   33 o   1.8650   0.7782   1.8650   0.7782  ?   ?       ?      ? 
1 1 1   13   21   34 o   1.6940   0.7383   1.6940   0.7383  ?   ?       ?      ? 
1 1 1   13   21   35 o   2.0860   0.6648   1.3900   0.6588   2.7810   1.1550 -1.390000 1.330000 
1 1 1   13   21   36 o   5.2230   0.5360   3.8190   0.6723   6.6270   0.8349 -2.808000 1.072000 
1 1 1   13   21   37 o   2.0150   0.6387   1.6370   0.7245   2.3930   1.0520 -0.7557000 1.277000 
1 1 1   13   21   38 o   2.3420   0.6784   2.0490   0.7894   2.6350   1.1040 -0.5860000 1.357000 
1 1 1   13   21   39 o   2.8000   0.7366   2.5120   0.8422   3.0880   1.2090 -0.5768000 1.473000 
1 1 1   13   21   40 o   2.7530   0.6136   3.3530   0.7275   2.1530   0.9884 1.200000 1.227000 
1 1 1   13   21   41 o   2.3620   0.6749   2.0610   0.7919   2.6640   1.0930 -0.6029000 1.350000 
1 1 1   13   21   42 o   3.8430   0.7039   3.5860   0.6892   4.1000   1.2280 -0.5140000 1.408000 
1 1 1   13   21   43 o   1.9710   0.6276   1.6560   0.7354   2.2870   1.0170 -0.6304000 1.255000 
1 1 1   13   21   44 o   2.2370   0.6360   2.2910   0.8029   2.1830   0.9865 0.1077000 1.272000 
1 1 1   13   21   45 o   2.4170   0.7013   2.1200   0.7951   2.7140   1.1550 -0.5945000 1.403000 
1 1 1   13   21   46 o   2.3300   0.6807   1.4490   0.6710   3.2100   1.1850 -1.762000 1.361000 
1 1 1   13   21   47 o   2.9270   0.7253   2.0540   0.7935   3.7990   1.2140 -1.745000 1.451000 
1 1 1   13   21   48 o   2.4100   0.6030   1.5990   0.7097   3.2210   0.9751 -1.622000 1.206000 
1 1 1   13   21   49 o   2.2040   0.6304   2.0010   0.7909   2.4080   0.9820 -0.4077000 1.261000 
1 1 1   13   21   50 o   2.6750   0.6416   2.6990   0.8151   2.6510   0.9910 0.4882000E-01 1.283000 
1 1 1   13   21   51 o   2.3920   0.6153   2.5180   0.8082   2.2660   0.9280 0.2520000 1.231000 
1 1 1   13   21   52 o   2.1990   0.6200   1.9930   0.7879   2.4050   0.9575 -0.4124000 1.240000 
1 1 1   13   21   53 o   1.8870   0.5801   1.7690   0.7386   2.0040   0.8946 -0.2351000 1.160000 
1 1 1   13   21   54 o   2.8530   0.5857   1.8500   0.7544   3.8570   0.8962 -2.007000 1.171000 
1 1 1   13   21   55 o   2.5340   0.6220   2.7530   0.7986   2.3150   0.9538 0.4374000 1.244000 
1 1 1   13   21   56 o   2.5950   0.6015   1.5700   0.7096   3.6210   0.9714 -2.052000 1.203000 
1 1 1   13   21   57 o   3.1960   0.6061   2.5680   0.7995   3.8240   0.9112 -1.256000 1.212000 
1 1 1   13   21   58 o   2.4050   0.6393   2.4280   0.8536   2.3820   0.9520 0.4675000E-01 1.279000 
1 1 1   13   21   59 o   1.9000   0.5847   1.4040   0.6623   2.3950   0.9637 -0.9913000 1.169000 
1 1 1   13   21   60 o   1.8900   0.5825   1.4960   0.6942   2.2840   0.9355 -0.7879000 1.165000 
1 1 1   13   21   61 o   3.2940   0.5590   2.1510   0.7779   4.4380   0.8031 -2.286000 1.118000 
1 1 1   13   21   62 o   1.6530   0.5379   1.4410   0.6621   1.8660   0.8479 -0.4249000 1.076000 
1 1 1   13   21   63 o   2.6150   0.5989   3.2210   0.7467   2.0090   0.9365 1.213000 1.198000 
1 1 1   13   21   64 o   2.0720   0.6230   2.0830   0.7822   2.0610   0.9700 0.2154000E-01 1.246000 
1 1 1   13   21   65 o   2.1580   0.6456   1.9160   0.7665   2.3990   1.0390 -0.4834000 1.291000 
1 1 1   13   21   66 o   1.6780   0.5543   1.6140   0.7585   1.7420   0.8084 -0.1281000 1.109000 
1 1 1   13   21   67 o   1.9220   0.5953   1.7740   0.7973   2.0700   0.8842 -0.2965000 1.191000 
1 1 1   13   21   68 o   2.8100   0.7395   3.0580   0.9788   2.5630   1.1090 0.4947000 1.479000 
1 1 1   13   23    0 o   1.8270   0.8058   1.8270   0.8058   1.8270   0.8058 0.000000 0.000000 
1 1 1   13   23    1 o   2.3160   0.6334   2.4290   0.8989   2.2030   0.8928 0.2259000 1.267000 
1 1 1   13   23    2 f   2.0190   0.5934   1.5610   0.7378   2.4770   0.9296 -0.9162000 1.187000 
1 1 1   13   23    3 o   2.2990   0.6278   1.8710   0.8281   2.7270   0.9437 -0.8561000 1.256000 
1 1 1   13   23    4 o   3.2080   0.6421   2.7670   0.9190   3.6500   0.8970 -0.8827000 1.284000 
1 1 1   13   23    5 f   1.9360   0.5922   2.2220   0.9048   1.6490   0.7644 0.5729000 1.184000 
1 1 1   13   23    6 o   1.7910   0.5739   1.9030   0.8355   1.6800   0.7868 0.2229000 1.148000 
1 1 1   13   23    7 o   2.0120   0.5910   2.2830   0.8632   1.7410   0.8075 0.5426000 1.182000 
1 1 1   13   23    8 o   3.6760   0.6213   3.1300   0.8468   4.2210   0.9094 -1.091000 1.243000 
1 1 1   13   23    9 o   3.1700   0.6023   2.3500   0.8611   3.9900   0.8423 -1.640000 1.205000 
1 1 1   13   23   10 o   4.0630   0.5761   3.6790   0.7793   4.4470   0.8487 -0.7673000 1.152000 
1 1 1   13   23   11 o   2.0210   0.5986   2.1220   0.8353   1.9200   0.8576 0.2021000 1.197000 
1 1 1   13   23   12 o   2.6370   0.6382   2.2480   0.8473   3.0250   0.9546 -0.7771000 1.276000 
1 1 1   13   23   13 o   2.0360   0.6055   1.9960   0.8131   2.0760   0.8974 -0.8072000E-01 1.211000 
1 1 1   13   23   14 o   3.3580   0.6687   3.4990   0.8722   3.2170   1.0140 0.2816000 1.337000 
1 1 1   13   23   15 o   2.1240   0.6026   1.5800   0.7394   2.6680   0.9516 -1.088000 1.205000 
1 1 1   13   23   16 o   1.9030   0.5818   2.0890   0.8565   1.7170   0.7878 0.3724000 1.164000 
1 1 1   13   23   17 o   2.3920   0.6240   1.7470   0.7840   3.0370   0.9709 -1.290000 1.248000 
1 1 1   13   23   18 o   2.4470   0.6371   2.4520   0.8531   2.4420   0.9464 0.9428000E-02 1.274000 
1 1 1   13   23   19 o   2.2030   0.6244   2.0760   0.8152   2.3300   0.9460 -0.2541000 1.249000 
1 1 1   13   23   20 o   3.5220   0.5901   2.8130   0.8325   4.2310   0.8366 -1.418000 1.180000 
1 1 1   13   23   21 o   2.7290   0.8513   2.7290   0.8513  ?   ?       ?      ? 
1 1 1   13   23   22 o   1.7280   0.7681   1.7280   0.7681  ?   ?       ?      ? 
1 1 1   13   23   23 o   2.2220   0.9092   2.2220   0.9092  ?   ?       ?      ? 
1 1 1   13   23   24 o   2.6240   0.8421   2.6240   0.8421  ?   ?       ?      ? 
1 1 1   13   23   25 o   2.6150   0.6812   2.0900   0.8089   3.1410   1.0960 -1.052000 1.362000 
1 1 1   13   23   26 o   2.5980   0.6714   2.1320   0.8016   3.0640   1.0770 -0.9324000 1.343000 
1 1 1   13   23   27 o   2.3740   0.6516   1.7120   0.7358   3.0360   1.0760 -1.324000 1.303000 
1 1 1   13   23   28 o   2.0550   0.6208   1.3340   0.6405   2.7760   1.0640 -1.442000 1.242000 
1 1 1   13   23   29 o   3.4990   0.6757   3.0620   0.8300   3.9360   1.0670 -0.8736000 1.351000 
1 1 1   13   23   30 o   2.5030   0.6633   1.8480   0.7761   3.1580   1.0760 -1.310000 1.327000 
1 1 1   13   23   31 o   2.4620   0.6624   1.7050   0.7422   3.2200   1.0970 -1.515000 1.325000 
1 1 1   13   23   32 o   2.0120   0.6234   1.7110   0.7512   2.3120   0.9951 -0.6010000 1.247000 
1 1 1   13   23   33 o   3.2420   0.7128   2.5000   0.8206   3.9850   1.1660 -1.486000 1.426000 
1 1 1   13   23   34 o   2.3010   0.6820   2.1180   0.8881   2.4840   1.0350 -0.3666000 1.364000 
1 1 1   13   23   35 o   3.8190   0.6837   3.0360   0.9151   4.6020   1.0160 -1.565000 1.367000 
1 1 1   13   23   36 o   3.7970   0.7037   3.6070   0.8713   3.9870   1.1050 -0.3795000 1.407000 
1 1 1   13   23   37 o   2.0020   0.6043   2.5380   0.9637   1.4660   0.7295 1.072000 1.209000 
1 1 1   13   23   38 o   2.5440   0.7365   2.1500   0.8984   2.9370   1.1670 -0.7878000 1.473000 
1 1 1   13   23   39 o   4.0030   0.7002   3.5910   0.9053   4.4140   1.0690 -0.8231000 1.400000 
1 1 1   13   23   40 o   2.5260   0.7197   2.2800   0.9374   2.7720   1.0920 -0.4921000 1.439000 
1 1 1   13   23   41 o   3.8820   0.7284   2.7810   0.9642   4.9820   1.0920 -2.201000 1.457000 
1 1 1   13   23   42 o   2.3810   0.6939   2.0130   0.8686   2.7500   1.0820 -0.7375000 1.388000 
1 1 1   13   23   43 o   2.4330   0.6950   2.3450   0.9077   2.5200   1.0530 -0.1753000 1.390000 
1 1 1   13   23   44 o   2.0550   0.6585   1.5560   0.7403   2.5540   1.0890 -0.9976000 1.317000 
1 1 1   13   23   45 o   2.0960   0.6478   1.9960   0.8498   2.1950   0.9780 -0.1991000 1.296000 
1 1 1   13   23   46 o   2.2240   0.6686   1.7700   0.7984   2.6780   1.0730 -0.9082000 1.337000 
1 1 1   13   23   47 o   3.2560   0.6954   2.2740   0.9045   4.2390   1.0570 -1.965000 1.391000 
1 1 1   13   23   48 o   2.4320   0.7060   2.2080   0.8911   2.6560   1.0950 -0.4482000 1.412000 
1 1 1   13   23   49 o   1.7750   0.5917   1.7010   0.7892   1.8490   0.8818 -0.1488000 1.183000 
1 1 1   13   23   50 o   2.8580   0.7283   2.9280   1.1020   2.7880   0.9524 0.1402000 1.457000 
1 1 1   13   23   51 o   2.5650   0.6961   3.2900   1.1190   1.8400   0.8290 1.449000 1.392000 
1 1 1   13   23   52 o   2.5080   0.7161   2.7450   1.0920   2.2710   0.9264 0.4739000 1.432000 
1 1 1   13   23   53 o   2.3500   0.6590   2.2270   0.9151   2.4730   0.9486 -0.2463000 1.318000 
1 1 1   13   23   54 o   2.2040   0.6368   2.4420   0.9464   1.9650   0.8522 0.4764000 1.274000 
1 1 1   13   23   55 o   2.0720   0.6174   1.6590   0.7807   2.4850   0.9566 -0.8260000 1.235000 
1 1 1   13   23   56 o   3.0640   0.6830   1.8080   0.8273   4.3200   1.0870 -2.512000 1.366000 
1 1 1   13   23   57 o   3.0790   0.7684   2.4880   0.9591   3.6690   1.2010 -1.181000 1.537000 
1 1 1   13   23   58 o   1.9010   0.8995  ?   ?    1.9010   0.8995      ?      ? 
1 1 1   13   25    0 f   2.2840   0.9645   2.2840   0.9645   2.2840   0.9645 0.000000 0.000000 
1 1 1   13   25    1 o   2.7140   0.7548   2.7990   1.0770   2.6290   1.0580 0.1700000 1.510000 
1 1 1   13   25    2 o   2.5110   0.6946   2.4870   1.0200   2.5340   0.9435 -0.4701000E-01 1.389000 
1 1 1   13   25    3 o   2.2950   0.5795   1.5570   0.7124   3.0330   0.9143 -1.476000 1.159000 
1 1 1   13   25    4 o   1.9570   0.5829   1.7920   0.7636   2.1210   0.8810 -0.3287000 1.166000 
1 1 1   13   25    5 o   2.6010   0.6123   2.9510   0.8315   2.2510   0.8992 0.6999000 1.225000 
1 1 1   13   25    6 o   1.5350   0.5067   1.3770   0.6589   1.6930   0.7699 -0.3166000 1.013000 
1 1 1   13   25    7 o   1.6770   0.5666   1.2660   0.6186   2.0880   0.9496 -0.8219000 1.133000 
1 1 1   13   25    8 o   2.5600   0.6979   2.2940   0.8566   2.8250   1.1020 -0.5317000 1.396000 
1 1 1   13   25    9 o   2.7070   0.7031   2.8680   0.9152   2.5450   1.0680 0.3221000 1.406000 
1 1 1   13   25   10 o   2.0120   0.6184   1.9180   0.7865   2.1060   0.9545 -0.1880000 1.237000 
1 1 1   13   25   11 o   2.3640   0.5886   1.5530   0.7134   3.1750   0.9363 -1.622000 1.177000 
1 1 1   13   25   12 o   1.6440   0.5215   1.8240   0.7761   1.4640   0.6968 0.3601000 1.043000 
1 1 1   13   25   13 o   1.9280   0.5765   1.9280   0.7906   1.9290   0.8393 -0.1560000E-02 1.153000 
1 1 1   13   25   14 o   2.7640   0.5965   2.3070   0.8216   3.2220   0.8650 -0.9150000 1.193000 
1 1 1   13   25   15 o   1.7690   0.5414   2.0020   0.8084   1.5360   0.7204 0.4658000 1.083000 
1 1 1   13   25   16 o   3.2140   0.5639   4.4260   0.7368   2.0030   0.8540 2.422000 1.128000 
1 1 1   13   25   17 o   2.2090   0.5592   2.8500   0.8444   1.5690   0.7333 1.281000 1.118000 
1 1 1   13   25   18 f   2.2240   0.6207   1.8220   0.8324   2.6270   0.9211 -0.8049000 1.241000 
1 1 1   13   25   19 o   1.6600   0.5416   1.6740   0.7817   1.6460   0.7499 0.2778000E-01 1.083000 
1 1 1   13   25   20 o   2.3420   0.6622   1.6180   0.7305   3.0650   1.1050 -1.447000 1.324000 
1 1 1   13   25   21 o   2.3980   0.6540   2.1390   0.8188   2.6560   1.0200 -0.5167000 1.308000 
1 1 1   13   25   22 o   2.1380   0.6338   2.0430   0.7984   2.2330   0.9847 -0.1897000 1.268000 
1 1 1   13   25   23 o   1.9850   0.6052   1.3710   0.6488   2.5980   1.0220 -1.228000 1.210000 
1 1 1   13   25   24 o   2.3670   0.6659   2.2190   0.8148   2.5150   1.0530 -0.2965000 1.332000 
1 1 1   13   25   25 o   1.9650   0.5699   2.2560   0.8091   1.6750   0.8029 0.5805000 1.140000 
1 1 1   13   25   26 f   3.3400   0.5989   1.5990   0.7164   5.0820   0.9599 -3.483000 1.198000 
1 1 1   13   25   27 o   2.3700   0.6457   1.7740   0.7527   2.9670   1.0490 -1.193000 1.291000 
1 1 1   13   25   28 o   2.1330   0.6291   1.8240   0.7623   2.4430   1.0010 -0.6193000 1.258000 
1 1 1   13   25   29 o   2.0560   0.5860   2.3020   0.8115   1.8110   0.8457 0.4910000 1.172000 
1 1 1   13   25   30 o   2.2650   0.6425   1.8750   0.7741   2.6540   1.0260 -0.7787000 1.285000 
1 1 1   13   25   31 o   2.4290   0.6647   1.6130   0.7117   3.2450   1.1230 -1.631000 1.329000 
1 1 1   13   25   32 o   2.6320   0.6621   2.3430   0.8170   2.9220   1.0420 -0.5788000 1.324000 
1 1 1   13   25   33 o   2.9960   0.6203   1.8340   0.7594   4.1580   0.9810 -2.325000 1.241000 
1 1 1   13   25   34 o   2.2060   0.6398   1.8400   0.7731   2.5720   1.0200 -0.7319000 1.280000 
1 1 1   13   25   35 o   2.6520   0.6308   1.4950   0.6875   3.8090   1.0580 -2.314000 1.262000 
1 1 1   13   25   36 o   2.0550   0.6043   2.1170   0.7998   1.9930   0.9061 0.1238000 1.209000 
1 1 1   13   25   37 o   1.8110   0.5842   1.6430   0.7363   1.9790   0.9073 -0.3362000 1.168000 
1 1 1   13   25   38 o   1.9680   0.6071   1.7560   0.7562   2.1800   0.9500 -0.4234000 1.214000 
1 1 1   13   25   39 o   2.2480   0.6442   1.6370   0.7316   2.8600   1.0610 -1.224000 1.288000 
1 1 1   13   25   40 o   2.2160   0.6486   1.8370   0.7867   2.5960   1.0310 -0.7588000 1.297000 
1 1 1   13   25   41 o   3.5050   0.6916   3.3010   0.8897   3.7080   1.0590 -0.4071000 1.383000 
1 1 1   13   25   42 o   2.6840   0.6844   2.9050   0.9144   2.4630   1.0190 0.4414000 1.369000 
1 1 1   13   25   43 o   1.9150   0.6044   1.9070   0.8245   1.9230   0.8839 -0.1539000E-01 1.209000 
1 1 1   13   25   44 o   2.2140   0.9093   2.2140   0.9093  ?   ?       ?      ? 
1 1 1   13   27    0 o   1.4220   0.6663   1.4220   0.6663   1.4220   0.6663 0.000000 0.000000 
1 1 1   13   27    1 o   1.9790   0.5591   2.4560   0.8766   1.5010   0.6942 0.9553000 1.118000 
1 1 1   13   27    2 o   1.6090   0.5235   1.5500   0.7053   1.6680   0.7737 -0.1179000 1.047000 
1 1 1   13   27    3 o   2.5800   0.6071   2.9960   0.8471   2.1650   0.8699 0.8308000 1.214000 
1 1 1   13   27    4 f   1.6340   0.5280   1.7620   0.7729   1.5060   0.7196 0.2553000 1.056000 
1 1 1   13   27    5 o   3.0580   0.5938   2.4960   0.8495   3.6210   0.8298 -1.125000 1.188000 
1 1 1   13   27    6 o   2.3180   0.6177   1.9600   0.8076   2.6750   0.9348 -0.7150000 1.235000 
1 1 1   13   27    7 o   1.6630   0.5401   1.5780   0.7293   1.7470   0.7967 -0.1687000 1.080000 
1 1 1   13   27    8 o   3.0720   0.6653   2.8170   0.9871   3.3280   0.8923 -0.5111000 1.331000 
1 1 1   13   27    9 o   1.8590   0.5714   1.3750   0.6793   2.3430   0.9191 -0.9679000 1.143000 
1 1 1   13   27   10 o   2.4120   0.6488   2.4220   0.9329   2.4020   0.9018 0.2035000E-01 1.298000 
1 1 1   13   27   11 o   1.9980   0.5942   1.5630   0.7430   2.4320   0.9275 -0.8685000 1.188000 
1 1 1   13   27   12 o   2.9080   0.7198   3.7360   1.1570   2.0800   0.8566 1.655000 1.440000 
1 1 1   13   27   13 o   2.0380   0.5907   2.3230   0.8739   1.7520   0.7949 0.5718000 1.181000 
1 1 1   13   27   14 o   2.7460   0.6514   3.3990   0.9835   2.0940   0.8543 1.306000 1.303000 
1 1 1   13   27   15 o   2.0900   0.6145   2.4060   0.9285   1.7750   0.8050 0.6314000 1.229000 
1 1 1   13   27   16 o   3.0020   0.6757   2.5800   0.8391   3.4230   1.0590 -0.8424000 1.351000 
1 1 1   13   27   17 o   2.2780   0.6572   1.5340   0.7078   3.0230   1.1080 -1.489000 1.314000 
1 1 1   13   27   18 o   2.5830   0.6607   2.6410   0.8509   2.5260   1.0110 0.1152000 1.321000 
1 1 1   13   27   19 o   3.0610   0.6634   1.9440   0.8067   4.1780   1.0530 -2.234000 1.327000 
1 1 1   13   27   20 f   2.6540   0.6795   1.9550   0.8106   3.3540   1.0910 -1.399000 1.359000 
1 1 1   14    0    0 o   8.6020   0.1989   8.6020   0.1989   8.6020   0.1989 0.000000 0.000000 
1 1 1   14    0    1 o   5.5610   0.1743   5.5610   0.1743   5.5610   0.1743 0.000000 0.000000 
1 1 1   14    0    2 o   9.6020   0.1502   9.6020   0.1502   9.6020   0.1502 0.000000 0.000000 
1 1 1   14    0    3 o   4.5000   0.2153   4.5000   0.2153   4.5000   0.2153 0.000000 0.000000 
1 1 1   14    0    4 o   0.8559   0.3984   0.8559   0.3984   0.8559   0.3984 0.000000 0.000000 
1 1 1   14    0    5 o   10.590   0.1464   10.590   0.1464   10.590   0.1464 0.000000 0.000000 
1 1 1   14    0    6 o   2.9130   0.3166   2.9130   0.3166   2.9130   0.3166 0.000000 0.000000 
1 1 1   14    0    7 o   3.0390   0.2960   3.0390   0.2960   3.0390   0.2960 0.000000 0.000000 
1 1 1   14    0    8 o   15.060   0.1567   15.060   0.1567   15.060   0.1567 0.000000 0.000000 
1 1 1   14    0    9 o   5.2380   0.2003   5.2380   0.2003   5.2380   0.2003 0.000000 0.000000 
1 1 1   14    0   10 o   9.9840   0.1524   9.9840   0.1524   9.9840   0.1524 0.000000 0.000000 
1 1 1   14    0   11 o   16.090   0.1600   16.090   0.1600   16.090   0.1600 0.000000 0.000000 
1 1 1   14    0   12 o   2.6670   0.3443   2.6670   0.3443   2.6670   0.3443 0.000000 0.000000 
1 1 1   14    0   13 o   2.6900   0.4499   2.6900   0.4499   2.6900   0.4499 0.000000 0.000000 
1 1 1   14    0   14 o   1.0250   0.4667   1.0250   0.4667   1.0250   0.4667 0.000000 0.000000 
1 1 1   14    0   15 o   8.1100   0.1998   8.1100   0.1998   8.1100   0.1998 0.000000 0.000000 
1 1 1   14    0   16 o   13.740   0.1968   13.740   0.1968   13.740   0.1968 0.000000 0.000000 
1 1 1   14    0   17 o   3.9990   0.3304   3.9990   0.3304   3.9990   0.3304 0.000000 0.000000 
1 1 1   14    0   18 o   3.1130   0.5415   3.1130   0.5415   3.1130   0.5415 0.000000 0.000000 
1 1 1   14    0   19 o   1.3300   0.5948   1.3300   0.5948   1.3300   0.5948 0.000000 0.000000 
1 1 1   14    0   20 o   9.7840   0.1610   9.7840   0.1610   9.7840   0.1610 0.000000 0.000000 
1 1 1   14    0   21 o   3.2060   0.3164   3.2060   0.3164   3.2060   0.3164 0.000000 0.000000 
1 1 1   14    0   22 o   3.5020   0.2921   3.5020   0.2921   3.5020   0.2921 0.000000 0.000000 
1 1 1   14    0   23 o   1.8570   0.6102   1.8570   0.6102   1.8570   0.6102 0.000000 0.000000 
1 1 1   14    0   24 o   14.380   0.2035   14.380   0.2035   14.380   0.2035 0.000000 0.000000 
1 1 1   14    0   25 o   10.630   0.2073   10.630   0.2073   10.630   0.2073 0.000000 0.000000 
1 1 1   14    0   26 o   16.140   0.2103   16.140   0.2103   16.140   0.2103 0.000000 0.000000 
1 1 1   14    0   27 o   3.6310   0.4107   3.6310   0.4107   3.6310   0.4107 0.000000 0.000000 
1 1 1   14    0   28 o   6.5330   0.2572   6.5330   0.2572   6.5330   0.2572 0.000000 0.000000 
1 1 1   14    0   29 f   2.0480   0.5601   2.0480   0.5601   2.0480   0.5601 0.000000 0.000000 
1 1 1   14    0   30 o   6.1150   0.2283   6.1150   0.2283   6.1150   0.2283 0.000000 0.000000 
1 1 1   14    0   31 o   2.3690   0.5161   2.3690   0.5161   2.3690   0.5161 0.000000 0.000000 
1 1 1   14    0   32 o   2.5650   0.4890   2.5650   0.4890   2.5650   0.4890 0.000000 0.000000 
1 1 1   14    0   33 o   4.8940   0.2752   4.8940   0.2752   4.8940   0.2752 0.000000 0.000000 
1 1 1   14    0   34 o   1.8930   0.5877   1.8930   0.5877   1.8930   0.5877 0.000000 0.000000 
1 1 1   14    0   35 o   6.6150   0.2262   6.6150   0.2262   6.6150   0.2262 0.000000 0.000000 
1 1 1   14    0   36 o   12.550   0.1711   12.550   0.1711   12.550   0.1711 0.000000 0.000000 
1 1 1   14    0   37 o   7.5030   0.2586   7.5030   0.2586   7.5030   0.2586 0.000000 0.000000 
1 1 1   14    0   38 o   7.6820   0.2497   7.6820   0.2497   7.6820   0.2497 0.000000 0.000000 
1 1 1   14    0   39 o   20.340   0.1919   20.340   0.1919   20.340   0.1919 0.000000 0.000000 
1 1 1   14    0   40 o   15.840   0.2043   15.840   0.2043   15.840   0.2043 0.000000 0.000000 
1 1 1   14    0   41 o   20.050   0.2306   20.050   0.2306   20.050   0.2306 0.000000 0.000000 
1 1 1   14    0   42 o   9.9640   0.2096   9.9640   0.2096   9.9640   0.2096 0.000000 0.000000 
1 1 1   14    0   43 o   9.5310   0.2111   9.5310   0.2111   9.5310   0.2111 0.000000 0.000000 
1 1 1   14    0   44 o   1.2250   0.5306   1.2250   0.5306   1.2250   0.5306 0.000000 0.000000 
1 1 1   14    0   45 o   5.1880   0.2874   5.1880   0.2874   5.1880   0.2874 0.000000 0.000000 
1 1 1   14    0   46 o   9.4480   0.1758   9.4480   0.1758   9.4480   0.1758 0.000000 0.000000 
1 1 1   14    0   47 o   9.7500   0.1741   9.7500   0.1741   9.7500   0.1741 0.000000 0.000000 
1 1 1   14    0   48 o   13.360   0.1506   13.360   0.1506   13.360   0.1506 0.000000 0.000000 
1 1 1   14    0   49 o   11.650   0.1536   11.650   0.1536   11.650   0.1536 0.000000 0.000000 
1 1 1   14    0   50 o   5.7130   0.2098   5.7130   0.2098   5.7130   0.2098 0.000000 0.000000 
1 1 1   14    0   51 o   7.7060   0.1795   7.7060   0.1795   7.7060   0.1795 0.000000 0.000000 
1 1 1   14    0   52 f   3.0380   0.3861   3.0380   0.3861   3.0380   0.3861 0.000000 0.000000 
1 1 1   14    0   53 o   6.7050   0.2118   6.7050   0.2118   6.7050   0.2118 0.000000 0.000000 
1 1 1   14    0   54 o   5.1540   0.2707   5.1540   0.2707   5.1540   0.2707 0.000000 0.000000 
1 1 1   14    0   55 o   10.200   0.1824   10.200   0.1824   10.200   0.1824 0.000000 0.000000 
1 1 1   14    0   56 o   1.0340   0.4843   1.0340   0.4843   1.0340   0.4843 0.000000 0.000000 
1 1 1   14    0   57 f   16.570   0.1640   16.570   0.1640   16.570   0.1640 0.000000 0.000000 
1 1 1   14    0   58 o   4.2470   0.3505   4.2470   0.3505   4.2470   0.3505 0.000000 0.000000 
1 1 1   14    0   59 o   7.9680   0.3320   7.9680   0.3320   7.9680   0.3320 0.000000 0.000000 
1 1 1   14    0   60 o   3.1110   0.6622   3.1110   0.6622   3.1110   0.6622 0.000000 0.000000 
1 1 1   14    0   61 o   2.4780   0.7673   2.4780   0.7673   2.4780   0.7673 0.000000 0.000000 
1 1 1   14    0   62 o   1.3500   0.5872   1.3500   0.5872   1.3500   0.5872 0.000000 0.000000 
1 1 1   14    0   63 o   13.900   0.1743   13.900   0.1743   13.900   0.1743 0.000000 0.000000 
1 1 1   14    0   64 o   6.3790   0.2607   6.3790   0.2607   6.3790   0.2607 0.000000 0.000000 
1 1 1   14    0   65 o   3.7970   0.4297   3.7970   0.4297   3.7970   0.4297 0.000000 0.000000 
1 1 1   14    0   66 o   2.5700   0.6587   2.5700   0.6587   2.5700   0.6587 0.000000 0.000000 
1 1 1   14    0   67 o   3.1070   0.6071   3.1070   0.6071   3.1070   0.6071 0.000000 0.000000 
1 1 1   14    0   68 o   6.0380   0.3287   6.0380   0.3287   6.0380   0.3287 0.000000 0.000000 
1 1 1   14    0   69 o   2.6960   0.6239   2.6960   0.6239   2.6960   0.6239 0.000000 0.000000 
1 1 1   14    0   70 o   5.9380   0.2989   5.9380   0.2989   5.9380   0.2989 0.000000 0.000000 
1 1 1   14    0   71 o   6.6020   0.2817   6.6020   0.2817   6.6020   0.2817 0.000000 0.000000 
1 1 1   14    0   72 o   2.9630   0.6713   2.9630   0.6713   2.9630   0.6713 0.000000 0.000000 
1 1 1   14    0   73 o   7.0400   0.3118   7.0400   0.3118   7.0400   0.3118 0.000000 0.000000 
1 1 1   14    0   74 o   4.0970   0.4432   4.0970   0.4432   4.0970   0.4432 0.000000 0.000000 
1 1 1   14    0   75 o   3.7730   0.4959   3.7730   0.4959   3.7730   0.4959 0.000000 0.000000 
1 1 1   14    0   76 o   6.2310   0.3319   6.2310   0.3319   6.2310   0.3319 0.000000 0.000000 
1 1 1   14    0   77 o   10.640   0.2211   10.640   0.2211   10.640   0.2211 0.000000 0.000000 
1 1 1   14    0   78 o   2.4740   0.7119   2.4740   0.7119   2.4740   0.7119 0.000000 0.000000 
1 1 1   14    0   79 o   3.2360   0.5975   3.2360   0.5975   3.2360   0.5975 0.000000 0.000000 
1 1 1   14    0   80 o   3.5270   0.5346   3.5270   0.5346   3.5270   0.5346 0.000000 0.000000 
1 1 1   14    0   81 f   2.9210   0.6521   2.9210   0.6521   2.9210   0.6521 0.000000 0.000000 
1 1 1   14    0   82 o   4.0640   0.4556   4.0640   0.4556   4.0640   0.4556 0.000000 0.000000 
1 1 1   14    0   83 o   5.9220   0.3377   5.9220   0.3377   5.9220   0.3377 0.000000 0.000000 
1 1 1   14    0   84 o   2.7590   0.7288   2.7590   0.7288   2.7590   0.7288 0.000000 0.000000 
1 1 1   14    0   85 o   1.4500   0.6572   1.4500   0.6572   1.4500   0.6572 0.000000 0.000000 
1 1 1   14    0   86 o   1.6180   0.6800   1.6180   0.6800   1.6180   0.6800 0.000000 0.000000 
1 1 1   14    0   87 o   8.8970   0.2461   8.8970   0.2461   8.8970   0.2461 0.000000 0.000000 
1 1 1   14    0   88 o   4.4300   0.4453   4.4300   0.4453   4.4300   0.4453 0.000000 0.000000 
1 1 1   14    0   89 o   1.5410   0.6928   1.5410   0.6928   1.5410   0.6928 0.000000 0.000000 
1 1 1   14    0   90 o   2.3150   0.8011   2.3150   0.8011   2.3150   0.8011 0.000000 0.000000 
1 1 1   14    0   91 o   1.2290   0.5758   1.2290   0.5758   1.2290   0.5758 0.000000 0.000000 
1 1 1   14    0   92 f   2.4060   0.7332   2.4060   0.7332   2.4060   0.7332 0.000000 0.000000 
1 1 1   14    0   93 o   1.3680   0.6215   1.3680   0.6215   1.3680   0.6215 0.000000 0.000000 
1 1 1   14    0   94 o   4.2840   0.4311   4.2840   0.4311   4.2840   0.4311 0.000000 0.000000 
1 1 1   14    0   95 o   1.4230   0.6269   1.4230   0.6269   1.4230   0.6269 0.000000 0.000000 
1 1 1   14    0   96 o   1.3530   0.6158   1.3530   0.6158   1.3530   0.6158 0.000000 0.000000 
1 1 1   14    0   97 o   1.5410   0.6588   1.5410   0.6588   1.5410   0.6588 0.000000 0.000000 
1 1 1   14    0   98 o   2.2620   0.7174   2.2620   0.7174   2.2620   0.7174 0.000000 0.000000 
1 1 1   14    0   99 f   4.7650   0.3827   4.7650   0.3827   4.7650   0.3827 0.000000 0.000000 
1 1 1   14    0  100 o   1.9180   0.6885   1.9180   0.6885   1.9180   0.6885 0.000000 0.000000 
1 1 1   14    0  101 o   2.1260   0.6959   2.1260   0.6959   2.1260   0.6959 0.000000 0.000000 
1 1 1   14    0  102 o   1.1210   0.5385   1.1210   0.5385   1.1210   0.5385 0.000000 0.000000 
1 1 1   14    0  103 o   2.9600   0.6318   2.9600   0.6318   2.9600   0.6318 0.000000 0.000000 
1 1 1   14    2    0 o   5.4070   0.1854   5.4070   0.1854   5.4070   0.1854 0.000000 0.000000 
1 1 1   14    2    1 o   6.4780   0.1181   6.7440   0.1637   6.2130   0.1703 0.5314000 0.2362000 
1 1 1   14    2    2 o   3.8100   0.1717   3.5190   0.2599   4.1010   0.2244 -0.5818000 0.3434000 
1 1 1   14    2    3 o   1.9560   0.3052   2.4840   0.3629   1.4280   0.4907 1.056000 0.6103000 
1 1 1   14    2    4 o   14.180   0.1062   14.150   0.1515   14.220   0.1488 -0.7301000E-01 0.2123000 
1 1 1   14    2    5 o   8.8730   0.1150   8.8480   0.1779   8.8980   0.1459 -0.4987000E-01 0.2301000 
1 1 1   14    2    6 o   10.270   0.1223   10.480   0.1516   10.070   0.1918 0.4067000 0.2445000 
1 1 1   14    2    7 o   8.6880   0.1190   8.7660   0.1875   8.6090   0.1467 0.1566000 0.2381000 
1 1 1   14    2    8 o   7.4860   0.1261   7.6440   0.1977   7.3270   0.1568 0.3171000 0.2523000 
1 1 1   14    2    9 o   9.7780   0.1175   9.7720   0.1856   9.7840   0.1443 -0.1295000E-01 0.2350000 
1 1 1   14    2   10 o   13.920   0.1247   13.830   0.1804   14.010   0.1723 -0.1819000 0.2495000 
1 1 1   14    2   11 o   2.0290   0.3337   1.6910   0.5262   2.3670   0.4105 -0.6767000 0.6674000 
1 1 1   14    2   12 o   3.8830   0.3020   4.3040   0.2450   3.4610   0.5520 0.8431000 0.6039000 
1 1 1   14    2   13 o   6.7160   0.1694   6.6000   0.2475   6.8320   0.2314 -0.2320000 0.3388000 
1 1 1   14    2   14 o   15.270   0.1909   15.230   0.3509   15.300   0.1504 -0.7714000E-01 0.3818000 
1 1 1   14    2   15 o   12.470   0.1403  ?   ?    12.470   0.1403      ?      ? 
1 1 1   14    2   16 o   10.900   0.1362  ?   ?    10.900   0.1362      ?      ? 
1 1 1   14    2   17 o   12.170   0.1467   12.530   0.2589   11.820   0.1379 0.7050000 0.2934000 
1 1 1   14    2   18 o   5.7760   0.1578   5.9940   0.2738   5.5590   0.1570 0.4350000 0.3156000 
1 1 1   14    2   19 o   8.0820   0.1408   8.0600   0.2370   8.1050   0.1521 -0.4567000E-01 0.2816000 
1 1 1   14    2   20 o   20.150   0.1555   20.360   0.2356   19.930   0.2029 0.4323000 0.3109000 
1 1 1   14    2   21 o   14.870   0.1293   15.110   0.2136   14.640   0.1456 0.4704000 0.2586000 
1 1 1   14    2   22 o   4.9740   0.1766   5.0440   0.3137   4.9030   0.1624 0.1409000 0.3532000 
1 1 1   14    2   23 o   3.6620   0.2674   3.1660   0.5038   4.1580   0.1793 -0.9915000 0.5348000 
1 1 1   14    2   24 o   10.860   0.1273   10.580   0.2175   11.140   0.1323 -0.5563000 0.2546000 
1 1 1   14    2   25 o   2.7900   0.3167   2.5820   0.5930   2.9990   0.2226 -0.4167000 0.6334000 
1 1 1   14    2   26 o   6.1040   0.1575   6.1760   0.2839   6.0330   0.1363 0.1436000 0.3149000 
1 1 1   14    2   27 o   4.6290   0.1973   4.5310   0.3651   4.7260   0.1495 -0.1951000 0.3945000 
1 1 1   14    2   28 o   6.0580   0.1390   6.3650   0.2445   5.7500   0.1324 0.6146000 0.2780000 
1 1 1   14    2   29 o   2.1200   0.3313   2.2420   0.6050   1.9980   0.2700 0.2446000 0.6625000 
1 1 1   14    2   30 o   0.9845   0.3149   1.1330   0.5201   0.8365   0.3553 0.2961000 0.6299000 
1 1 1   14    2   31 o   6.5680   0.1392   6.4980   0.2552   6.6390   0.1115 -0.1411000 0.2785000 
1 1 1   14    2   32 o   7.9060   0.1224   8.1920   0.2208   7.6210   0.1060 0.5709000 0.2449000 
1 1 1   14    2   33 o   17.800   0.1186   17.810   0.1945   17.800   0.1359 0.1139000E-01 0.2373000 
1 1 1   14    2   34 o   3.6290   0.2183   3.7660   0.4069   3.4910   0.1581 0.2754000 0.4366000 
1 1 1   14    2   35 o   10.800   0.1140   10.980   0.2030   10.610   0.1036 0.3686000 0.2279000 
1 1 1   14    2   36 o   9.9430   0.1320   9.9200   0.2440   9.9660   0.1007 -0.4593000E-01 0.2639000 
1 1 1   14    2   37 o   12.040   0.1286   12.090   0.2338   11.990   0.1075 0.9327000E-01 0.2573000 
1 1 1   14    2   38 o   12.510   0.1198   12.470   0.1970   12.550   0.1363 -0.7485000E-01 0.2395000 
1 1 1   14    2   39 o   16.300   0.1307   16.220   0.1919   16.380   0.1774 -0.1598000 0.2614000 
1 1 1   14    2   40 o   1.6590   0.3550   1.5010   0.6278   1.8160   0.3318 -0.3156000 0.7101000 
1 1 1   14    2   41 o   15.280   0.1487   15.370   0.2431   15.190   0.1713 0.1792000 0.2974000 
1 1 1   14    2   42 o   8.9780   0.1501   9.0660   0.2728   8.8910   0.1253 0.1746000 0.3002000 
1 1 1   14    2   43 o   17.940   0.1886   17.810   0.1994   18.070   0.3202 -0.2631000 0.3772000 
1 1 1   14    2   44 o   10.380   0.1456   10.290   0.2505   10.470   0.1484 -0.1818000 0.2912000 
1 1 1   14    2   45 o   14.570   0.1780   14.590   0.3124   14.550   0.1708 0.4164000E-01 0.3560000 
1 1 1   14    2   46 o   8.2860   0.1975   8.4650   0.3689   8.1060   0.1412 0.3584000 0.3950000 
1 1 1   14    2   47 o   9.5740   0.1528   9.4190   0.2692   9.7290   0.1444 -0.3104000 0.3055000 
1 1 1   14    2   48 f   5.1500   0.1843   5.0850   0.3246   5.2150   0.1746 -0.1300000 0.3685000 
1 1 1   14    2   49 o   9.7740   0.1256   9.8380   0.2087   9.7090   0.1396 0.1295000 0.2511000 
1 1 1   14    2   50 o   10.600   0.1116   10.750   0.1720   10.450   0.1422 0.2984000 0.2231000 
1 1 1   14    2   51 o   8.5410   0.1229   8.5910   0.1982   8.4910   0.1452 0.9943000E-01 0.2457000 
1 1 1   14    2   52 o   1.5680   0.3911   1.5390   0.6062   1.5970   0.4943 -0.5747000E-01 0.7822000 
1 1 1   14    2   53 o   5.6770   0.1592   6.0180   0.2552   5.3350   0.1904 0.6830000 0.3184000 
1 1 1   14    2   54 o   6.3450   0.1562   6.2050   0.2586   6.4860   0.1753 -0.2813000 0.3125000 
1 1 1   14    2   55 o   10.180   0.1329   10.070   0.2176   10.280   0.1527 -0.2004000 0.2658000 
1 1 1   14    2   56 o   15.170   0.1256   15.130   0.1975   15.210   0.1554 -0.8580000E-01 0.2513000 
1 1 1   14    2   57 o   10.850   0.1691   10.840   0.2113   10.860   0.2641 -0.1644000E-01 0.3382000 
1 1 1   14    2   58 o   6.9060   0.1983   6.5600   0.2543   7.2530   0.3043 -0.6935000 0.3965000 
1 1 1   14    2   59 o   3.9790   0.2502   4.4800   0.3505   3.4780   0.3572 1.003000 0.5005000 
1 1 1   14    2   60 o   9.5050   0.1358   9.5340   0.2067   9.4760   0.1763 0.5795000E-01 0.2717000 
1 1 1   14    2   61 o   9.0130   0.1541   9.3390   0.2374   8.6870   0.1965 0.6516000 0.3082000 
1 1 1   14    2   62 o   6.5850   0.1951   6.7330   0.3060   6.4370   0.2420 0.2960000 0.3902000 
1 1 1   14    2   63 o   11.160   0.1362   11.280   0.2029   11.050   0.1817 0.2331000 0.2724000 
1 1 1   14    2   64 o   4.5740   0.2968   4.3150   0.4963   4.8330   0.3254 -0.5186000 0.5935000 
1 1 1   14    2   65 f   4.9540   0.2437   4.8320   0.3626   5.0760   0.3258 -0.2437000 0.4874000 
1 1 1   14    2   66 o   6.9670   0.2330   7.0460   0.2703   6.8880   0.3795 0.1585000 0.4659000 
1 1 1   14    2   67 o   4.5580   0.4230   4.6530   0.4509   4.4630   0.7158 0.1901000 0.8459000 
1 1 1   14    2   68 o   2.1720   0.4888   2.6950   0.7160   1.6500   0.6656 1.045000 0.9776000 
1 1 1   14    2   69 o   3.9400   0.3916   2.9870   0.7117   4.8930   0.3268 -1.905000 0.7832000 
1 1 1   14    2   70 o   4.0430   0.3017   4.4600   0.4048   3.6260   0.4476 0.8338000 0.6035000 
1 1 1   14    2   71 o   7.3470   0.1911   7.2600   0.2960   7.4330   0.2420 -0.1739000 0.3823000 
1 1 1   14    2   72 o   4.5890   0.2967   4.4780   0.4597   4.7000   0.3750 -0.2220000 0.5933000 
1 1 1   14    2   73 o   2.7850   0.4332   1.9360   0.7141   3.6340   0.4907 -1.697000 0.8664000 
1 1 1   14    2   74 o   7.1750   0.1911   7.0180   0.2930   7.3320   0.2455 -0.3148000 0.3823000 
1 1 1   14    2   75 o   2.4790   0.4754   2.3150   0.7209   2.6430   0.6198 -0.3286000 0.9507000 
1 1 1   14    2   76 o   5.1350   0.2528   5.6480   0.3629   4.6230   0.3520 1.025000 0.5056000 
1 1 1   14    2   77 o   2.9210   0.4378   3.5060   0.5806   2.3350   0.6554 1.171000 0.8756000 
1 1 1   14    2   78 o   4.6410   0.2865   4.3540   0.4449   4.9290   0.3611 -0.5758000 0.5730000 
1 1 1   14    2   79 f   3.9750   0.3313   4.0180   0.4894   3.9310   0.4465 0.8682000E-01 0.6625000 
1 1 1   14    2   80 o   9.2240   0.1659   9.4150   0.2491   9.0330   0.2191 0.3820000 0.3318000 
1 1 1   14    2   81 f   1.9860   0.4971   2.0520   0.7375   1.9200   0.6666 0.1324000 0.9942000 
1 1 1   14    2   82 o   6.8040   0.1992   7.1050   0.2993   6.5030   0.2629 0.6026000 0.3983000 
1 1 1   14    2   83 o   1.9440   0.5124   2.3630   0.8079   1.5240   0.6305 0.8386000 1.025000 
1 1 1   14    2   84 f   4.7480   0.3576   3.9730   0.6434   5.5220   0.3124 -1.549000 0.7153000 
1 1 1   14    2   85 f   2.5400   0.5103   2.3180   0.8271   2.7620   0.5978 -0.4444000 1.021000 
1 1 1   14    2   86 o   1.9390   0.4967   1.8090   0.7287   2.0690   0.6750 -0.2608000 0.9933000 
1 1 1   14    2   87 o   3.6350   0.3755   3.4500   0.6082   3.8210   0.4405 -0.3707000 0.7510000 
1 1 1   14    2   88 o   6.8950   0.2944   6.9540   0.5163   6.8370   0.2831 0.1167000 0.5888000 
1 1 1   14    2   89 o   4.0360   0.3687   3.9600   0.6047   4.1120   0.4221 -0.1523000 0.7375000 
1 1 1   14    2   90 o   1.7400   0.4838   1.7100   0.6979   1.7700   0.6704 -0.5987000E-01 0.9677000 
1 1 1   14    2   91 f   2.0910   0.4978   1.9970   0.7315   2.1850   0.6755 -0.1873000 0.9957000 
1 1 1   14    2   92 o   3.9480   0.3708   3.6380   0.6019   4.2580   0.4333 -0.6204000 0.7416000 
1 1 1   14    2   93 o   1.9970   0.5409   1.6520   0.6959   2.3420   0.8283 -0.6905000 1.082000 
1 1 1   14    2   94 o   2.6750   0.5156   2.8360   0.6578   2.5130   0.7941 0.3233000 1.031000 
1 1 1   14    2   95 o   2.1000   0.4960   2.1350   0.7146   2.0650   0.6879 0.7025000E-01 0.9919000 
1 1 1   14    2   96 o   1.9990   0.5121   2.2650   0.7485   1.7330   0.6992 0.5321000 1.024000 
1 1 1   14    2   97 o   2.8610   0.4790   3.0110   0.6753   2.7110   0.6794 0.2999000 0.9580000 
1 1 1   14    2   98 o   2.0360   0.4979   2.1320   0.7180   1.9400   0.6901 0.1919000 0.9959000 
1 1 1   14    2   99 o   2.9800   0.4461   2.5660   0.7260   3.3940   0.5187 -0.8285000 0.8923000 
1 1 1   14    2  100 o   1.4010   0.4436   1.4540   0.6461   1.3490   0.6082 0.1055000 0.8873000 
1 1 1   14    2  101 o   2.8110   0.4585   2.7400   0.6784   2.8820   0.6169 -0.1417000 0.9170000 
1 1 1   14    2  102 o   2.8980   0.4548   2.4790   0.7196   3.3160   0.5565 -0.8368000 0.9097000 
1 1 1   14    4    0 o   2.7670   0.3474   2.7670   0.3474   2.7670   0.3474 0.000000 0.000000 
1 1 1   14    4    1 o   7.8830   0.1207   7.8250   0.1731   7.9410   0.1682 -0.1153000 0.2414000 
1 1 1   14    4    2 o   3.8800   0.1830   4.1470   0.2412   3.6140   0.2754 0.5335000 0.3661000 
1 1 1   14    4    3 o   8.0890   0.1128   7.9480   0.1677   8.2300   0.1511 -0.2814000 0.2257000 
1 1 1   14    4    4 o   5.0560   0.1548   5.2880   0.2115   4.8250   0.2262 0.4625000 0.3096000 
1 1 1   14    4    5 o   8.2070   0.1181   8.1970   0.1672   8.2170   0.1670 -0.2013000E-01 0.2363000 
1 1 1   14    4    6 o   5.0310   0.1555   5.2830   0.2145   4.7790   0.2251 0.5047000 0.3109000 
1 1 1   14    4    7 o   8.1430   0.1484   7.9940   0.2546   8.2920   0.1524 -0.2981000 0.2967000 
1 1 1   14    4    8 o   6.1940   0.1674   6.3000   0.2891   6.0890   0.1687 0.2107000 0.3347000 
1 1 1   14    4    9 o   3.5480   0.1851   3.5170   0.2705   3.5800   0.2527 -0.6276000E-01 0.3702000 
1 1 1   14    4   10 o   6.0140   0.1272   5.9850   0.1878   6.0430   0.1715 -0.5810000E-01 0.2543000 
1 1 1   14    4   11 o   6.9860   0.1464   7.0310   0.1767   6.9410   0.2336 0.9003000E-01 0.2929000 
1 1 1   14    4   12 o   7.0150   0.1433   6.8870   0.1748   7.1430   0.2271 -0.2560000 0.2865000 
1 1 1   14    4   13 o   2.9810   0.2196   2.8640   0.3422   3.0980   0.2755 -0.2339000 0.4393000 
1 1 1   14    4   14 f   6.7080   0.1351   7.0010   0.2169   6.4150   0.1610 0.5862000 0.2701000 
1 1 1   14    4   15 o   5.1040   0.1544   5.2260   0.2463   4.9810   0.1864 0.2446000 0.3089000 
1 1 1   14    4   16 o   10.010   0.1085   9.9970   0.1649   10.030   0.1410 -0.2949000E-01 0.2170000 
1 1 1   14    4   17 o   21.860   0.1420   21.700   0.2154   22.030   0.1852 -0.3260000 0.2841000 
1 1 1   14    4   18 o   3.9050   0.1755   3.6330   0.2793   4.1770   0.2127 -0.5441000 0.3510000 
1 1 1   14    4   19 o   5.6280   0.1356   5.7350   0.1980   5.5200   0.1853 0.2146000 0.2712000 
1 1 1   14    4   20 o   6.8620   0.1248   6.7840   0.1809   6.9390   0.1720 -0.1547000 0.2496000 
1 1 1   14    4   21 o   2.0170   0.3029   2.4640   0.3990   1.5700   0.4559 0.8938000 0.6058000 
1 1 1   14    4   22 o   6.6550   0.1212   6.6000   0.1911   6.7110   0.1493 -0.1107000 0.2425000 
1 1 1   14    4   23 o   11.060   0.1094   10.880   0.1677   11.250   0.1406 -0.3679000 0.2189000 
1 1 1   14    4   24 o   9.7600   0.1656   9.8870   0.3008   9.6330   0.1386 0.2548000 0.3312000 
1 1 1   14    4   25 o   12.980   0.1325   12.980   0.2227   12.990   0.1437 -0.5674000E-02 0.2651000 
1 1 1   14    4   26 o   7.2800   0.1543   7.3410   0.2698   7.2190   0.1498 0.1224000 0.3086000 
1 1 1   14    4   27 o   1.2380   0.3640   1.2280   0.5531   1.2480   0.4733 -0.1983000E-01 0.7280000 
1 1 1   14    4   28 o   9.6110   0.1289   9.6170   0.2177   9.6050   0.1379 0.1208000E-01 0.2577000 
1 1 1   14    4   29 o   3.3510   0.3327   3.6090   0.4429   3.0930   0.4965 0.5155000 0.6653000 
1 1 1   14    4   30 o   2.1700   0.4818   1.7490   0.6427   2.5910   0.7179 -0.8422000 0.9636000 
1 1 1   14    4   31 o   13.380   0.1819   13.110   0.2311   13.650   0.2811 -0.5444000 0.3639000 
1 1 1   14    4   32 o   13.140   0.1508   13.320   0.2079   12.970   0.2185 0.3476000 0.3016000 
1 1 1   14    4   33 o   1.8340   0.4956   1.9080   0.7389   1.7600   0.6606 0.1477000 0.9911000 
1 1 1   14    4   34 o   13.170   0.1510   13.200   0.2140   13.140   0.2130 0.6114000E-01 0.3019000 
1 1 1   14    4   35 o   11.010   0.1603   10.870   0.2282   11.150   0.2251 -0.2783000 0.3205000 
1 1 1   14    4   36 o   21.240   0.1634   21.470   0.2203   21.020   0.2413 0.4510000 0.3268000 
1 1 1   14    4   37 o   14.090   0.1856   14.120   0.2127   14.060   0.3041 0.5594000E-01 0.3711000 
1 1 1   14    4   38 o   15.050   0.1850   15.040   0.2091   15.060   0.3051 -0.1791000E-01 0.3699000 
1 1 1   14    4   39 o   10.750   0.1651   10.590   0.2280   10.920   0.2389 -0.3268000 0.3303000 
1 1 1   14    4   40 o   4.6420   0.2877   4.8930   0.3891   4.3900   0.4238 0.5023000 0.5753000 
1 1 1   14    4   41 o   3.7970   0.4232   3.6870   0.7020   3.9080   0.4728 -0.2210000 0.8464000 
1 1 1   14    4   42 o   3.1830   0.5664   2.8260   1.0010   3.5410   0.5299 -0.7150000 1.133000 
1 1 1   14    4   43 o   3.5660   0.3944   3.7720   0.5959   3.3600   0.5168 0.4119000 0.7887000 
1 1 1   14    4   44 o   16.220   0.1820   15.750   0.2802   16.690   0.2325 -0.9382000 0.3641000 
1 1 1   14    4   45 o   1.7590   0.5233   1.6970   0.7336   1.8200   0.7464 -0.1230000 1.047000 
1 1 1   14    4   46 f   5.2730   0.2964   4.9790   0.3731   5.5660   0.4605 -0.5864000 0.5927000 
1 1 1   14    4   47 o   8.8980   0.2080   8.8660   0.2580   8.9300   0.3263 -0.6373000E-01 0.4160000 
1 1 1   14    4   48 o   6.8020   0.2152   6.9890   0.3045   6.6150   0.3041 0.3740000 0.4303000 
1 1 1   14    4   49 o   8.3300   0.1885   7.9580   0.2810   8.7020   0.2514 -0.7444000 0.3771000 
1 1 1   14    4   50 o   13.140   0.1542   13.200   0.2258   13.090   0.2100 0.1048000 0.3084000 
1 1 1   14    4   51 o   1.8140   0.4506   1.6280   0.6054   2.0000   0.6676 -0.3715000 0.9013000 
1 1 1   14    4   52 o   5.3480   0.2694   5.3570   0.3879   5.3390   0.3740 0.1756000E-01 0.5388000 
1 1 1   14    4   53 o   4.3460   0.2868   3.8820   0.3854   4.8110   0.4248 -0.9286000 0.5736000 
1 1 1   14    4   54 f   13.100   0.1430   13.160   0.1741   13.050   0.2270 0.1100000 0.2861000 
1 1 1   14    4   55 o   12.160   0.1481   12.370   0.1794   11.950   0.2356 0.4232000 0.2962000 
1 1 1   14    4   56 o   10.500   0.1272   10.590   0.1864   10.400   0.1733 0.1965000 0.2545000 
1 1 1   14    4   57 o   11.940   0.1246   11.970   0.1811   11.900   0.1713 0.7144000E-01 0.2493000 
1 1 1   14    4   58 o   2.0570   0.3769   2.9400   0.5406   1.1730   0.5252 1.767000 0.7537000 
1 1 1   14    4   59 o   7.3990   0.1599   7.6770   0.2343   7.1210   0.2176 0.5563000 0.3198000 
1 1 1   14    4   60 o   3.4350   0.3210   3.4650   0.4609   3.4060   0.4469 0.5873000E-01 0.6420000 
1 1 1   14    4   61 o   6.4710   0.1866   6.5660   0.2660   6.3750   0.2617 0.1909000 0.3731000 
1 1 1   14    4   62 o   3.9170   0.2955   3.6990   0.4488   4.1350   0.3846 -0.4360000 0.5911000 
1 1 1   14    4   63 o   1.4290   0.4306   1.5680   0.6409   1.2900   0.5754 0.2788000 0.8612000 
1 1 1   14    4   64 o   1.1110   0.3733   1.0290   0.5017   1.1930   0.5530 -0.1639000 0.7467000 
1 1 1   14    4   65 o   6.7040   0.2460   6.8290   0.3707   6.5780   0.3237 0.2515000 0.4921000 
1 1 1   14    4   66 o   2.0500   0.5715   2.3700   0.9039   1.7310   0.6996 0.6390000 1.143000 
1 1 1   14    4   67 o   6.2680   0.2606   6.2200   0.4285   6.3160   0.2967 -0.9517000E-01 0.5212000 
1 1 1   14    4   68 o   6.5860   0.2065   6.7610   0.2949   6.4100   0.2891 0.3509000 0.4129000 
1 1 1   14    4   69 o   9.9350   0.1917   9.8690   0.2337  10.0000   0.3040 -0.1323000 0.3835000 
1 1 1   14    4   70 o   7.8810   0.2409   7.6000   0.3015   8.1630   0.3758 -0.5634000 0.4818000 
1 1 1   14    4   71 o   5.1020   0.4512   4.6490   0.4539   5.5560   0.7800 -0.9063000 0.9024000 
1 1 1   14    4   72 o   7.3690   0.2033   7.4840   0.2669   7.2540   0.3069 0.2299000 0.4067000 
1 1 1   14    4   73 o   5.5810   0.2416   6.0410   0.3275   5.1210   0.3554 0.9196000 0.4833000 
1 1 1   14    4   74 f   5.9120   0.2305   5.9970   0.3454   5.8270   0.3054 0.1705000 0.4610000 
1 1 1   14    4   75 o   4.6700   0.3167   4.5300   0.5123   4.8100   0.3723 -0.2799000 0.6333000 
1 1 1   14    4   76 o   2.6900   0.5142   2.8370   0.7808   2.5430   0.6692 0.2944000 1.028000 
1 1 1   14    4   77 o   5.3430   0.2680   5.6040   0.4164   5.0810   0.3376 0.5234000 0.5361000 
1 1 1   14    4   78 o   2.5640   0.4716   3.0560   0.6623   2.0710   0.6715 0.9855000 0.9431000 
1 1 1   14    4   79 o   4.3340   0.3044   4.1380   0.4730   4.5290   0.3834 -0.3918000 0.6088000 
1 1 1   14    4   80 o   1.7880   0.4761   2.1640   0.7266   1.4130   0.6156 0.7512000 0.9523000 
1 1 1   14    4   81 o   3.9750   0.3378   4.4090   0.4570   3.5400   0.4977 0.8682000 0.6757000 
1 1 1   14    4   82 o   3.4380   0.4041   3.1010   0.6762   3.7760   0.4428 -0.6757000 0.8082000 
1 1 1   14    4   83 o   2.7320   0.4585   3.3790   0.5999   2.0850   0.6935 1.294000 0.9170000 
1 1 1   14    4   84 o   2.8710   0.4529   2.7250   0.7053   3.0170   0.5683 -0.2918000 0.9058000 
1 1 1   14    4   85 o   2.7620   0.4428   3.5840   0.5661   1.9400   0.6812 1.644000 0.8857000 
1 1 1   14    4   86 o   3.0330   0.4355   2.9020   0.6833   3.1650   0.5400 -0.2638000 0.8709000 
1 1 1   14    4   87 o   3.0680   0.4312   3.6920   0.5513   2.4440   0.6633 1.248000 0.8625000 
1 1 1   14    4   88 o   1.8600   0.4718   2.3800   0.7266   1.3400   0.6021 1.040000 0.9436000 
1 1 1   14    4   89 o   2.4040   0.4893   2.9520   0.6921   1.8560   0.6919 1.096000 0.9786000 
1 1 1   14    4   90 o   2.1750   0.5269   2.0370   0.7988   2.3130   0.6873 -0.2759000 1.054000 
1 1 1   14    4   91 o   2.7890   0.5536   3.5270   0.8334   2.0520   0.7290 1.475000 1.107000 
1 1 1   14    4   92 o   1.6110   0.5069   1.7230   0.7707   1.5000   0.6587 0.2228000 1.014000 
1 1 1   14    4   93 o   1.7210   0.4740   2.0090   0.7172   1.4340   0.6199 0.5749000 0.9480000 
1 1 1   14    4   94 o   3.1150   0.4334   3.3180   0.6043   2.9110   0.6215 0.4069000 0.8669000 
1 1 1   14    4   95 o   4.2660   0.4191   4.0960   0.5337   4.4360   0.6465 -0.3408000 0.8383000 
1 1 1   14    4   96 o   1.8710   0.5392   1.3060   0.6130   2.4370   0.8873 -1.131000 1.078000 
1 1 1   14    4   97 o   1.4880   0.4726   1.6160   0.6977   1.3600   0.6378 0.2564000 0.9452000 
1 1 1   14    4   98 f   2.2340   0.5071   2.1260   0.7262   2.3410   0.7079 -0.2152000 1.014000 
1 1 1   14    4   99 o   1.9550   0.4667   2.5420   0.6996   1.3690   0.6178 1.174000 0.9334000 
1 1 1   14    4  100 o   2.3340   0.5037   2.3360   0.7258   2.3320   0.6988 0.3799000E-02 1.007000 
1 1 1   14    4  101 o   2.6090   0.5214   2.7270   0.6956   2.4910   0.7770 0.2362000 1.043000 
1 1 1   14    6    0 o   12.470   0.1718   12.470   0.1718   12.470   0.1718 0.000000 0.000000 
1 1 1   14    6    1 o   8.2880   0.1242   8.2740   0.1780   8.3020   0.1733 -0.2779000E-01 0.2485000 
1 1 1   14    6    2 o   9.5830   0.1188   9.7130   0.1669   9.4520   0.1692 0.2602000 0.2377000 
1 1 1   14    6    3 o   6.7080   0.1351   6.7530   0.1926   6.6620   0.1895 0.9031000E-01 0.2702000 
1 1 1   14    6    4 o   11.250   0.1196   11.170   0.1686   11.340   0.1698 -0.1751000 0.2393000 
1 1 1   14    6    5 o   1.6430   0.3508   1.2030   0.4979   2.0830   0.4943 -0.8801000 0.7016000 
1 1 1   14    6    6 o   5.3200   0.1582   5.3720   0.2215   5.2680   0.2259 0.1043000 0.3164000 
1 1 1   14    6    7 o   1.4750   0.3764   1.5360   0.5275   1.4150   0.5370 0.1206000 0.7528000 
1 1 1   14    6    8 o   4.9410   0.2322   4.9270   0.3918   4.9540   0.2492 -0.2725000E-01 0.4643000 
1 1 1   14    6    9 o   10.450   0.1586   10.320   0.2635   10.580   0.1767 -0.2626000 0.3172000 
1 1 1   14    6   10 o   7.8570   0.1711   7.8410   0.2850   7.8730   0.1893 -0.3235000E-01 0.3422000 
1 1 1   14    6   11 o   5.0380   0.1654   5.1590   0.2235   4.9170   0.2438 0.2425000 0.3307000 
1 1 1   14    6   12 o   4.5670   0.1966   4.8110   0.2719   4.3230   0.2840 0.4878000 0.3932000 
1 1 1   14    6   13 o   2.5790   0.3684   2.7420   0.4381   2.4170   0.5924 0.3253000 0.7368000 
1 1 1   14    6   14 o   14.550   0.1535   14.590   0.2236   14.500   0.2103 0.9125000E-01 0.3070000 
1 1 1   14    6   15 o   3.7570   0.1988   3.6430   0.2670   3.8710   0.2947 -0.2274000 0.3977000 
1 1 1   14    6   16 o   13.980   0.1189   14.010   0.1705   13.940   0.1658 0.6733000E-01 0.2378000 
1 1 1   14    6   17 o   13.380   0.1343   13.440   0.1686   13.310   0.2092 0.1228000 0.2687000 
1 1 1   14    6   18 o   10.410   0.1437   10.350   0.1921   10.470   0.2137 -0.1236000 0.2874000 
1 1 1   14    6   19 o   6.8050   0.1343   6.8310   0.1717   6.7790   0.2067 0.5244000E-01 0.2687000 
1 1 1   14    6   20 f   22.090   0.1468   22.140   0.2189   22.040   0.1957 0.9553000E-01 0.2936000 
1 1 1   14    6   21 o   8.3600   0.1214   8.5070   0.1534   8.2120   0.1881 0.2944000 0.2427000 
1 1 1   14    6   22 o   10.370   0.1147   10.460   0.1548   10.270   0.1693 0.1955000 0.2294000 
1 1 1   14    6   23 o   5.4930   0.1464   5.5930   0.1701   5.3930   0.2384 0.1995000 0.2929000 
1 1 1   14    6   24 o   6.7700   0.1284   6.6030   0.1552   6.9380   0.2045 -0.3350000 0.2567000 
1 1 1   14    6   25 o   7.7990   0.1207   7.8220   0.1473   7.7770   0.1912 0.4420000E-01 0.2414000 
1 1 1   14    6   26 o   13.710   0.1133   13.610   0.1510   13.810   0.1691 -0.2012000 0.2267000 
1 1 1   14    6   27 o   2.5310   0.2875   1.9680   0.3604   3.0940   0.4481 -1.125000 0.5750000 
1 1 1   14    6   28 o   16.520   0.1209   16.350   0.1648   16.680   0.1771 -0.3295000 0.2419000 
1 1 1   14    6   29 o   11.580   0.1078   11.470   0.1400   11.680   0.1640 -0.2113000 0.2156000 
1 1 1   14    6   30 o   19.600   0.1506   19.610   0.1842   19.590   0.2382 0.2027000E-01 0.3011000 
1 1 1   14    6   31 o   3.1480   0.4337   3.6230   0.5968   2.6730   0.6296 0.9496000 0.8675000 
1 1 1   14    6   32 o   11.400   0.2025   11.470   0.2863   11.330   0.2864 0.1342000 0.4050000 
1 1 1   14    6   33 o   7.8080   0.2343   7.4230   0.3396   8.1930   0.3229 -0.7697000 0.4686000 
1 1 1   14    6   34 o   15.010   0.1967   15.250   0.2599   14.780   0.2953 0.4743000 0.3934000 
1 1 1   14    6   35 o   10.420   0.2090   10.730   0.2868   10.110   0.3042 0.6197000 0.4181000 
1 1 1   14    6   36 o   7.5110   0.2181   7.7430   0.3245   7.2790   0.2915 0.4634000 0.4362000 
1 1 1   14    6   37 o   7.0190   0.2312   6.9420   0.3597   7.0970   0.2906 -0.1550000 0.4624000 
1 1 1   14    6   38 o   10.820   0.1831   10.850   0.2786   10.780   0.2376 0.6658000E-01 0.3662000 
1 1 1   14    6   39 o   14.560   0.2673   14.190   0.4818   14.940   0.2315 -0.7508000 0.5345000 
1 1 1   14    6   40 o   10.540   0.2895   10.510   0.5239   10.580   0.2465 -0.6211000E-01 0.5790000 
1 1 1   14    6   41 o   4.1040   0.3262   4.0830   0.4811   4.1250   0.4406 -0.4230000E-01 0.6524000 
1 1 1   14    6   42 o   11.730   0.1689   11.780   0.2381   11.680   0.2395 0.1029000 0.3377000 
1 1 1   14    6   43 o   3.5780   0.4906   2.9560   0.6671   4.1990   0.7194 -1.242000 0.9811000 
1 1 1   14    6   44 o   8.0530   0.2758   8.6500   0.2872   7.4560   0.4709 1.194000 0.5515000 
1 1 1   14    6   45 o   11.380   0.2025   11.600   0.2533   11.170   0.3160 0.4291000 0.4050000 
1 1 1   14    6   46 o   7.3670   0.2181   7.5430   0.3153   7.1900   0.3014 0.3532000 0.4362000 
1 1 1   14    6   47 o   11.370   0.1736   11.450   0.2587   11.280   0.2315 0.1780000 0.3471000 
1 1 1   14    6   48 o   9.0350   0.2363   8.9380   0.3939   9.1320   0.2612 -0.1935000 0.4726000 
1 1 1   14    6   49 o   9.0250   0.2335   9.1490   0.3864   8.9010   0.2621 0.2481000 0.4670000 
1 1 1   14    6   50 f   3.9910   0.4892   4.6840   0.4666   3.2980   0.8600 1.387000 0.9784000 
1 1 1   14    6   51 o   12.240   0.1811   12.270   0.1533   12.200   0.3282 0.7090000E-01 0.3623000 
1 1 1   14    6   52 o   8.7980   0.1589   8.9670   0.1610   8.6290   0.2739 0.3381000 0.3177000 
1 1 1   14    6   53 o   9.4430   0.1619   9.6260   0.1602   9.2590   0.2815 0.3667000 0.3239000 
1 1 1   14    6   54 o   8.2870   0.1770   8.5980   0.1690   7.9760   0.3111 0.6218000 0.3540000 
1 1 1   14    6   55 o   7.4910   0.1891   7.7690   0.1795   7.2130   0.3330 0.5562000 0.3783000 
1 1 1   14    6   56 o   5.7140   0.2364   5.2270   0.2482   6.2000   0.4023 -0.9735000 0.4727000 
1 1 1   14    6   57 o   9.1380   0.1805   9.0170   0.1823   9.2580   0.3117 -0.2413000 0.3611000 
1 1 1   14    6   58 o   10.690   0.1665   10.900   0.1748   10.480   0.2835 0.4185000 0.3331000 
1 1 1   14    6   59 o   8.5960   0.1869   8.2280   0.2024   8.9640   0.3142 -0.7368000 0.3737000 
1 1 1   14    6   60 o   10.230   0.1725   10.180   0.1825   10.270   0.2928 -0.9767000E-01 0.3450000 
1 1 1   14    6   61 o   2.2830   0.5035   1.6520   0.6394   2.9140   0.7781 -1.262000 1.007000 
1 1 1   14    6   62 o   7.6920   0.2049   7.8660   0.2193   7.5180   0.3462 0.3484000 0.4098000 
1 1 1   14    6   63 o   6.0550   0.2776   5.6490   0.2890   6.4610   0.4739 -0.8114000 0.5551000 
1 1 1   14    6   64 o   8.1830   0.2428   8.1730   0.2338   8.1930   0.4256 -0.2033000E-01 0.4856000 
1 1 1   14    6   65 f   8.9820   0.3425   9.2030   0.6087   8.7610   0.3142 0.4419000 0.6850000 
1 1 1   14    6   66 o   6.3900   0.4545   6.6640   0.8104   6.1160   0.4115 0.5483000 0.9089000 
1 1 1   14    6   67 o   3.6870   0.6480   3.6030   1.0760   3.7710   0.7221 -0.1680000 1.296000 
1 1 1   14    6   68 o   9.3230   0.1985   9.3290   0.2396   9.3160   0.3165 0.1309000E-01 0.3969000 
1 1 1   14    6   69 o   7.6030   0.2802   8.1190   0.2912   7.0880   0.4789 1.031000 0.5605000 
1 1 1   14    6   70 o   15.750   0.1906   15.990   0.2123   15.510   0.3166 0.4794000 0.3812000 
1 1 1   14    6   71 o   1.7550   0.5059   1.3510   0.6074   2.1590   0.8092 -0.8075000 1.012000 
1 1 1   14    6   72 o   9.2110   0.2101   9.6350   0.2265   8.7880   0.3539 0.8471000 0.4202000 
1 1 1   14    6   73 o   2.3210   0.5182   2.6960   0.6804   1.9460   0.7816 0.7491000 1.036000 
1 1 1   14    6   74 o   5.9100   0.2598   6.1080   0.3178   5.7120   0.4110 0.3964000 0.5195000 
1 1 1   14    6   75 o   6.6560   0.2453   6.8450   0.2930   6.4660   0.3935 0.3790000 0.4906000 
1 1 1   14    6   76 o   1.7490   0.4607   1.2920   0.5935   2.2060   0.7050 -0.9139000 0.9215000 
1 1 1   14    6   77 o   2.5280   0.4951   2.3090   0.7280   2.7470   0.6713 -0.4381000 0.9902000 
1 1 1   14    6   78 o   3.2020   0.4228   2.7770   0.6751   3.6260   0.5092 -0.8497000 0.8456000 
1 1 1   14    6   79 o   1.4570   0.4480   1.7380   0.7025   1.1760   0.5560 0.5621000 0.8959000 
1 1 1   14    6   80 o   2.2550   0.4899   1.8510   0.7151   2.6580   0.6699 -0.8064000 0.9799000 
1 1 1   14    6   81 o   2.5110   0.4900   1.9370   0.7292   3.0850   0.6546 -1.148000 0.9799000 
1 1 1   14    6   82 o   3.6280   0.3865   4.3340   0.4643   2.9220   0.6179 1.413000 0.7729000 
1 1 1   14    6   83 o   5.8560   0.2420   6.4390   0.3235   5.2740   0.3600 1.165000 0.4840000 
1 1 1   14    6   84 o   2.2600   0.4588   1.5830   0.6771   2.9380   0.6195 -1.355000 0.9177000 
1 1 1   14    6   85 o   5.1330   0.3062   5.7730   0.3604   4.4940   0.4951 1.279000 0.6124000 
1 1 1   14    6   86 o   2.7220   0.4860   2.8840   0.6908   2.5600   0.6838 0.3240000 0.9720000 
1 1 1   14    6   87 o   3.3790   0.4231   2.7230   0.7128   4.0350   0.4560 -1.312000 0.8461000 
1 1 1   14    6   88 o   5.7050   0.2524   6.1700   0.3423   5.2410   0.3712 0.9284000 0.5049000 
1 1 1   14    6   89 o   1.3370   0.4397   1.4040   0.6450   1.2700   0.5979 0.1341000 0.8795000 
1 1 1   14    6   90 o   2.3560   0.5062   1.7990   0.7367   2.9140   0.6944 -1.115000 1.012000 
1 1 1   14    6   91 o   2.2590   0.5312   2.3560   0.7658   2.1610   0.7364 0.1951000 1.062000 
1 1 1   14    6   92 o   4.2590   0.3963   4.0210   0.6783   4.4960   0.4101 -0.4756000 0.7926000 
1 1 1   14    6   93 o   3.6460   0.4473   4.0300   0.6899   3.2620   0.5694 0.7680000 0.8945000 
1 1 1   14    6   94 o   3.3920   0.4833   3.0700   0.7329   3.7150   0.6301 -0.6452000 0.9665000 
1 1 1   14    6   95 o   2.2520   0.5544   2.3040   0.7739   2.2010   0.7941 0.1026000 1.109000 
1 1 1   14    6   96 o   2.0910   0.5733   1.9950   0.7279   2.1870   0.8858 -0.1919000 1.147000 
1 1 1   14    6   97 o   2.4240   0.5086   3.0100   0.6655   1.8370   0.7693 1.174000 1.017000 
1 1 1   14    6   98 o   2.6510   0.5495   2.6030   0.7319   2.7000   0.8199 -0.9675000E-01 1.099000 
1 1 1   14    6   99 o   2.8680   0.4761   3.0390   0.6719   2.6970   0.6747 0.3426000 0.9522000 
1 1 1   14    6  100 o   2.2500   0.5195   2.1790   0.7725   2.3210   0.6947 -0.1423000 1.039000 
1 1 1   14    8    0 o   5.8570   0.2399   5.8570   0.2399   5.8570   0.2399 0.000000 0.000000 
1 1 1   14    8    1 o   13.990   0.1346   14.090   0.1899   13.890   0.1907 0.1948000 0.2691000 
1 1 1   14    8    2 o   6.8080   0.1571   6.9390   0.2187   6.6770   0.2254 0.2621000 0.3141000 
1 1 1   14    8    3 o   8.5650   0.1385   8.5740   0.1926   8.5560   0.1990 0.1812000E-01 0.2769000 
1 1 1   14    8    4 o   1.9330   0.4004   2.1000   0.5469   1.7650   0.5851 0.3347000 0.8009000 
1 1 1   14    8    5 f   7.3220   0.1485   7.2440   0.2037   7.4000   0.2162 -0.1566000 0.2970000 
1 1 1   14    8    6 o   13.820   0.1366   13.960   0.1919   13.690   0.1944 0.2660000 0.2732000 
1 1 1   14    8    7 o   15.270   0.1382   15.430   0.1925   15.110   0.1983 0.3140000 0.2764000 
1 1 1   14    8    8 f   13.300   0.1346   13.360   0.1840   13.250   0.1965 0.1130000 0.2692000 
1 1 1   14    8    9 o   15.140   0.1578   15.010   0.2439   15.260   0.2002 -0.2453000 0.3155000 
1 1 1   14    8   10 o   5.8230   0.1850   5.9360   0.2632   5.7100   0.2601 0.2264000 0.3700000 
1 1 1   14    8   11 o   13.540   0.1367   13.770   0.1878   13.310   0.1987 0.4574000 0.2734000 
1 1 1   14    8   12 o   10.600   0.1353   10.580   0.1818   10.620   0.2005 -0.4530000E-01 0.2707000 
1 1 1   14    8   13 o   2.5660   0.4762   3.0540   0.7154   2.0790   0.6289 0.9744000 0.9525000 
1 1 1   14    8   14 o   7.1440   0.2729   7.3060   0.3606   6.9820   0.4097 0.3246000 0.5458000 
1 1 1   14    8   15 o   10.980   0.2206   10.670   0.3121   11.300   0.3120 -0.6327000 0.4413000 
1 1 1   14    8   16 o   11.660   0.1380   11.570   0.1821   11.750   0.2073 -0.1807000 0.2759000 
1 1 1   14    8   17 o   13.710   0.1388   13.840   0.1843   13.580   0.2077 0.2650000 0.2777000 
1 1 1   14    8   18 o   11.220   0.1683   11.160   0.1815   11.280   0.2834 -0.1238000 0.3365000 
1 1 1   14    8   19 o   14.170   0.1702   14.060   0.1884   14.270   0.2835 -0.2083000 0.3404000 
1 1 1   14    8   20 o   8.4820   0.1786   8.6620   0.1849   8.3010   0.3057 0.3613000 0.3573000 
1 1 1   14    8   21 o   5.4060   0.1995   5.7650   0.2199   5.0460   0.3329 0.7186000 0.3989000 
1 1 1   14    8   22 o   9.2950   0.1491   9.1920   0.1811   9.3980   0.2369 -0.2062000 0.2981000 
1 1 1   14    8   23 o   14.190   0.1414   14.180   0.1831   14.190   0.2156 -0.4724000E-02 0.2828000 
1 1 1   14    8   24 o   1.7490   0.4230   1.7840   0.5443   1.7130   0.6477 0.7085000E-01 0.8460000 
1 1 1   14    8   25 o   2.5530   0.3523   2.2300   0.4884   2.8760   0.5078 -0.6461000 0.7046000 
1 1 1   14    8   26 o   9.9790   0.1324   10.100   0.1707   9.8530   0.2025 0.2509000 0.2649000 
1 1 1   14    8   27 o   3.9860   0.2640   4.3240   0.2691   3.6470   0.4542 0.6771000 0.5279000 
1 1 1   14    8   28 o   12.910   0.1362   12.900   0.1706   12.920   0.2124 -0.1720000E-01 0.2724000 
1 1 1   14    8   29 o   11.520   0.1396   11.390   0.1708   11.650   0.2210 -0.2596000 0.2793000 
1 1 1   14    8   30 o   4.9180   0.2327   5.2400   0.2311   4.5960   0.4040 0.6437000 0.4655000 
1 1 1   14    8   31 f   10.940   0.1479   11.150   0.1686   10.730   0.2430 0.4260000 0.2958000 
1 1 1   14    8   32 o   13.200   0.1474   13.100   0.1732   13.310   0.2386 -0.2097000 0.2948000 
1 1 1   14    8   33 o   4.0580   0.2747   3.6720   0.3362   4.4440   0.4345 -0.7712000 0.5493000 
1 1 1   14    8   34 o   10.080   0.1562   10.140   0.1773   10.020   0.2572 0.1195000 0.3124000 
1 1 1   14    8   35 o   19.970   0.1674   20.080   0.2182   19.870   0.2539 0.2054000 0.3347000 
1 1 1   14    8   36 o   9.1230   0.2049   9.2230   0.2174   9.0230   0.3474 0.1998000 0.4098000 
1 1 1   14    8   37 o   9.3710   0.1771   9.2060   0.2186   9.5350   0.2786 -0.3287000 0.3542000 
1 1 1   14    8   38 o   12.010   0.1665   12.010   0.2207   12.010   0.2494 0.8080000E-02 0.3330000 
1 1 1   14    8   39 o   3.4590   0.3580   3.3580   0.4213   3.5590   0.5791 -0.2017000 0.7161000 
1 1 1   14    8   40 o   11.420   0.1676   11.720   0.2067   11.130   0.2637 0.5837000 0.3351000 
1 1 1   14    8   41 o   12.210   0.2317   12.020   0.1931   12.400   0.4212 -0.3775000 0.4634000 
1 1 1   14    8   42 o   7.2260   0.3018   7.6470   0.1972   6.8060   0.5705 0.8404000 0.6036000 
1 1 1   14    8   43 o   4.1450   0.2995   4.1980   0.2617   4.0910   0.5388 0.1062000 0.5990000 
1 1 1   14    8   44 o   5.7660   0.2265   5.9160   0.1988   5.6150   0.4071 0.3006000 0.4531000 
1 1 1   14    8   45 o   12.530   0.2320   12.870   0.3935   12.180   0.2460 0.6907000 0.4640000 
1 1 1   14    8   46 o   5.3130   0.2487   5.4710   0.2426   5.1550   0.4341 0.3158000 0.4973000 
1 1 1   14    8   47 o   15.140   0.1690   15.480   0.2367   14.810   0.2412 0.6778000 0.3380000 
1 1 1   14    8   48 o   9.9240   0.1623   10.100   0.1577   9.7440   0.2837 0.3604000 0.3246000 
1 1 1   14    8   49 o   8.4040   0.1824   8.4990   0.1642   8.3090   0.3258 0.1894000 0.3649000 
1 1 1   14    8   50 o   2.2740   0.4819   1.7480   0.5342   2.8010   0.8022 -1.054000 0.9638000 
1 1 1   14    8   51 o   6.5490   0.2219   6.4300   0.2009   6.6670   0.3958 -0.2372000 0.4438000 
1 1 1   14    8   52 o   6.5290   0.2216   6.3090   0.2190   6.7480   0.3852 -0.4389000 0.4431000 
1 1 1   14    8   53 o   5.1030   0.2915   5.2850   0.2438   4.9210   0.5295 0.3638000 0.5829000 
1 1 1   14    8   54 o   5.3340   0.3656   5.1830   0.2466   5.4840   0.6883 -0.3011000 0.7311000 
1 1 1   14    8   55 o   9.5690   0.2475   9.7670   0.1847   9.3710   0.4593 0.3961000 0.4951000 
1 1 1   14    8   56 o   4.6830   0.3105   4.8400   0.2823   4.5270   0.5531 0.3131000 0.6210000 
1 1 1   14    8   57 o   8.7470   0.1898   8.9090   0.1955   8.5850   0.3254 0.3244000 0.3796000 
1 1 1   14    8   58 o   6.8410   0.2190   6.9130   0.2264   6.7680   0.3748 0.1455000 0.4379000 
1 1 1   14    8   59 o   6.1480   0.3093   6.3380   0.2473   5.9590   0.5670 0.3789000 0.6186000 
1 1 1   14    8   60 o   3.8460   0.4682   3.9860   0.3629   3.7060   0.8632 0.2802000 0.9364000 
1 1 1   14    8   61 o   4.8330   0.4037   5.2250   0.3043   4.4410   0.7479 0.7837000 0.8074000 
1 1 1   14    8   62 f   6.7590   0.2530   6.9790   0.2873   6.5400   0.4167 0.4390000 0.5061000 
1 1 1   14    8   63 o   2.2610   0.6206   2.1060   0.9174   2.4150   0.8360 -0.3085000 1.241000 
1 1 1   14    8   64 o   6.1920   0.5201   6.4220   0.9513   5.9620   0.4206 0.4605000 1.040000 
1 1 1   14    8   65 o   3.8980   0.5451   4.0140   0.8673   3.7810   0.6606 0.2331000 1.090000 
1 1 1   14    8   66 o   1.9490   0.4934   1.1970   0.5613   2.7010   0.8116 -1.503000 0.9868000 
1 1 1   14    8   67 o   7.7110   0.3052   7.3030   0.2584   8.1200   0.5529 -0.8173000 0.6103000 
1 1 1   14    8   68 f   2.7660   0.5436   3.1090   0.5677   2.4220   0.9271 0.6868000 1.087000 
1 1 1   14    8   69 o   7.1060   0.2312   7.2750   0.2575   6.9360   0.3841 0.3388000 0.4625000 
1 1 1   14    8   70 o   5.1260   0.3297   4.8490   0.3772   5.4020   0.5408 -0.5527000 0.6593000 
1 1 1   14    8   71 o   2.6670   0.5225   2.9840   0.6345   2.3490   0.8304 0.6349000 1.045000 
1 1 1   14    8   72 o   4.9560   0.3361   5.3400   0.4305   4.5730   0.5162 0.7674000 0.6722000 
1 1 1   14    8   73 o   2.4640   0.5611   2.0420   0.7719   2.8860   0.8146 -0.8445000 1.122000 
1 1 1   14    8   74 o   2.5580   0.5147   3.0680   0.6317   2.0480   0.8128 1.020000 1.029000 
1 1 1   14    8   75 o   5.0860   0.3140   5.2250   0.3629   4.9470   0.5125 0.2780000 0.6279000 
1 1 1   14    8   76 o   2.1230   0.5464   2.0660   0.7329   2.1790   0.8106 -0.1135000 1.093000 
1 1 1   14    8   77 o   1.5480   0.4818   1.5090   0.6581   1.5870   0.7038 -0.7776000E-01 0.9635000 
1 1 1   14    8   78 o   1.8690   0.4920   1.2300   0.5807   2.5080   0.7943 -1.278000 0.9839000 
1 1 1   14    8   79 o   2.7450   0.5279   2.8900   0.6847   2.6000   0.8037 0.2901000 1.056000 
1 1 1   14    8   80 o   1.9730   0.5282   2.0400   0.7264   1.9060   0.7670 0.1340000 1.056000 
1 1 1   14    8   81 o   2.3170   0.5497   2.1900   0.7426   2.4450   0.8106 -0.2556000 1.099000 
1 1 1   14    8   82 o   2.5900   0.5296   2.9470   0.6914   2.2330   0.8024 0.7147000 1.059000 
1 1 1   14    8   83 o   5.4560   0.2997   5.6670   0.3803   5.2450   0.4633 0.4222000 0.5994000 
1 1 1   14    8   84 o   4.1800   0.4162   4.7350   0.4390   3.6260   0.7072 1.108000 0.8324000 
1 1 1   14    8   85 o   2.0160   0.5332   2.3150   0.7563   1.7180   0.7520 0.5970000 1.066000 
1 1 1   14    8   86 o   2.0650   0.5596   2.0070   0.7321   2.1220   0.8467 -0.1148000 1.119000 
1 1 1   14    8   87 o   1.9850   0.6207   1.3120   0.6127   2.6590   1.0800 -1.347000 1.241000 
1 1 1   14    8   88 o   4.7850   0.4876   3.7370   0.5702   5.8320   0.7911 -2.095000 0.9752000 
1 1 1   14    8   89 o   4.6710   0.3814   4.4220   0.4632   4.9200   0.6060 -0.4986000 0.7628000 
1 1 1   14    8   90 o   1.7880   0.5050   1.3100   0.6113   2.2660   0.8039 -0.9560000 1.010000 
1 1 1   14    8   91 o   4.4430   0.4822   4.5930   0.7784   4.2930   0.5692 0.3001000 0.9643000 
1 1 1   14    8   92 o   2.5870   0.7316   2.8740   1.1600   2.3000   0.8910 0.5737000 1.463000 
1 1 1   14    8   93 o   2.1440   0.6531   2.1420   0.9942   2.1460   0.8471 -0.3671000E-02 1.306000 
1 1 1   14    8   94 o   1.7530   0.5051   1.8930   0.7154   1.6140   0.7134 0.2794000 1.010000 
1 1 1   14    8   95 o   1.7870   0.4951   2.1070   0.7232   1.4670   0.6765 0.6404000 0.9903000 
1 1 1   14    8   96 o   1.6640   0.5006   1.5520   0.6625   1.7770   0.7506 -0.2250000 1.001000 
1 1 1   14    8   97 o   1.4030   0.4543   1.4630   0.6441   1.3440   0.6409 0.1183000 0.9087000 
1 1 1   14    8   98 o   1.6340   0.4973   1.5290   0.6596   1.7390   0.7444 -0.2101000 0.9946000 
1 1 1   14   10    0 o   1.2680   0.5624   1.2680   0.5624   1.2680   0.5624 0.000000 0.000000 
1 1 1   14   10    1 f   9.7000   0.1584   9.6470   0.2267   9.7530   0.2213 -0.1061000 0.3168000 
1 1 1   14   10    2 o   11.200   0.1760   11.190   0.2699   11.210   0.2261 -0.1141000E-01 0.3521000 
1 1 1   14   10    3 o   12.520   0.1517   12.570   0.2133   12.460   0.2158 0.1117000 0.3034000 
1 1 1   14   10    4 o   3.6060   0.3270   3.8720   0.4440   3.3400   0.4801 0.5321000 0.6539000 
1 1 1   14   10    5 o   15.950   0.1784   16.070   0.2751   15.830   0.2273 0.2397000 0.3568000 
1 1 1   14   10    6 o   5.9570   0.2088   6.0740   0.2827   5.8410   0.3072 0.2337000 0.4175000 
1 1 1   14   10    7 f   10.250   0.1577   10.490   0.2162   10.020   0.2296 0.4775000 0.3154000 
1 1 1   14   10    8 o   5.3690   0.2246   5.5090   0.3007   5.2290   0.3338 0.2806000 0.4493000 
1 1 1   14   10    9 o   4.3140   0.4250   4.4780   0.3339   4.1510   0.7816 0.3264000 0.8499000 
1 1 1   14   10   10 o   15.710   0.2093   15.530   0.2158   15.900   0.3587 -0.3683000 0.4186000 
1 1 1   14   10   11 o   4.3670   0.2745   3.7760   0.4243   4.9570   0.3484 -1.181000 0.5490000 
1 1 1   14   10   12 o   11.680   0.1565   11.930   0.2119   11.440   0.2303 0.4908000 0.3129000 
1 1 1   14   10   13 o   7.0580   0.1915   6.9200   0.2620   7.1950   0.2794 -0.2750000 0.3830000 
1 1 1   14   10   14 o   8.4040   0.1733   8.1050   0.2377   8.7040   0.2523 -0.5987000 0.3466000 
1 1 1   14   10   15 o   5.8930   0.2063   6.2240   0.2698   5.5610   0.3121 0.6627000 0.4126000 
1 1 1   14   10   16 o   5.1890   0.2442   5.4840   0.3119   4.8950   0.3757 0.5887000 0.4883000 
1 1 1   14   10   17 o   15.790   0.1595   15.650   0.2179   15.940   0.2329 -0.2959000 0.3189000 
1 1 1   14   10   18 o   14.660   0.1597   14.740   0.2196   14.570   0.2320 0.1722000 0.3194000 
1 1 1   14   10   19 o   10.530   0.1687   10.700   0.2296   10.360   0.2471 0.3449000 0.3373000 
1 1 1   14   10   20 o   12.370   0.2118   12.240   0.3464   12.490   0.2436 -0.2484000 0.4235000 
1 1 1   14   10   21 o   13.200   0.1618   13.340   0.2218   13.060   0.2355 0.2818000 0.3235000 
1 1 1   14   10   22 o   2.5470   0.5324   3.3410   0.8057   1.7530   0.6963 1.588000 1.065000 
1 1 1   14   10   23 o   7.1060   0.2588   7.2770   0.4174   6.9340   0.3063 0.3423000 0.5177000 
1 1 1   14   10   24 o   8.3730   0.2354   8.5580   0.3806   8.1880   0.2771 0.3701000 0.4708000 
1 1 1   14   10   25 o   8.6700   0.2318   8.0290   0.3820   9.3110   0.2626 -1.282000 0.4635000 
1 1 1   14   10   26 o   2.8600   0.4356   3.3290   0.5051   2.3910   0.7097 0.9380000 0.8711000 
1 1 1   14   10   27 o   7.8740   0.1941   7.9340   0.2649   7.8140   0.2838 0.1197000 0.3882000 
1 1 1   14   10   28 o   13.610   0.1609   13.800   0.2143   13.420   0.2402 0.3866000 0.3219000 
1 1 1   14   10   29 o   11.950   0.1892   11.670   0.2254   12.230   0.3039 -0.5542000 0.3784000 
1 1 1   14   10   30 o   10.650   0.1952   10.310   0.2315   10.980   0.3144 -0.6699000 0.3904000 
1 1 1   14   10   31 o   2.8350   0.5244   2.3190   0.7191   3.3510   0.7634 -1.032000 1.049000 
1 1 1   14   10   32 f   11.180   0.1780   11.270   0.2381   11.100   0.2647 0.1728000 0.3561000 
1 1 1   14   10   33 o   9.1970   0.2219   9.3680   0.3250   9.0260   0.3024 0.3418000 0.4439000 
1 1 1   14   10   34 o   7.6970   0.2465   7.8950   0.3587   7.5000   0.3383 0.3956000 0.4930000 
1 1 1   14   10   35 o   5.4210   0.2861   5.1300   0.4037   5.7110   0.4057 -0.5809000 0.5723000 
1 1 1   14   10   36 o   6.7240   0.2418   7.0170   0.3164   6.4300   0.3657 0.5877000 0.4836000 
1 1 1   14   10   37 o   8.1360   0.3100   7.5380   0.3062   8.7350   0.5392 -1.197000 0.6201000 
1 1 1   14   10   38 o   4.5460   0.5126   4.4910   0.4556   4.6000   0.9185 -0.1096000 1.025000 
1 1 1   14   10   39 o   9.9170   0.2918   10.300   0.2584   9.5360   0.5234 0.7616000 0.5837000 
1 1 1   14   10   40 o   6.9760   0.2514   6.9110   0.3387   7.0410   0.3717 -0.1300000 0.5028000 
1 1 1   14   10   41 o   4.0580   0.5179   4.2040   0.7980   3.9110   0.6605 0.2936000 1.036000 
1 1 1   14   10   42 o   14.020   0.2095   14.000   0.3222   14.040   0.2680 -0.4067000E-01 0.4190000 
1 1 1   14   10   43 o   11.880   0.1937   11.740   0.2656   12.010   0.2821 -0.2733000 0.3874000 
1 1 1   14   10   44 o   6.6670   0.2745   6.9560   0.3775   6.3770   0.3986 0.5792000 0.5490000 
1 1 1   14   10   45 o   14.720   0.1798   14.760   0.2459   14.690   0.2623 0.7533000E-01 0.3595000 
1 1 1   14   10   46 o   8.7570   0.2286   9.1360   0.3168   8.3780   0.3296 0.7586000 0.4572000 
1 1 1   14   10   47 o   9.3330   0.2214   9.3210   0.3162   9.3450   0.3099 -0.2428000E-01 0.4427000 
1 1 1   14   10   48 o   6.3050   0.3016   6.8390   0.4138   5.7720   0.4390 1.067000 0.6032000 
1 1 1   14   10   49 o   6.7300   0.2999   6.9330   0.4428   6.5260   0.4046 0.4072000 0.5998000 
1 1 1   14   10   50 o   6.0600   0.3228   6.2690   0.4604   5.8520   0.4524 0.4165000 0.6455000 
1 1 1   14   10   51 o   6.2550   0.3187   6.6880   0.4365   5.8230   0.4644 0.8656000 0.6374000 
1 1 1   14   10   52 f   4.9120   0.3244   4.6160   0.4095   5.2080   0.5031 -0.5921000 0.6487000 
1 1 1   14   10   53 o   6.3190   0.3141   6.4590   0.4642   6.1800   0.4233 0.2792000 0.6282000 
1 1 1   14   10   54 o   5.5250   0.4128   5.7320   0.6608   5.3180   0.4951 0.4142000 0.8257000 
1 1 1   14   10   55 o   7.7920   0.5185   8.2850   0.9196   7.3000   0.4792 0.9843000 1.037000 
1 1 1   14   10   56 o   9.4230   0.4456   10.010   0.7852   8.8320   0.4217 1.182000 0.8912000 
1 1 1   14   10   57 o   11.050   0.2614   10.820   0.4158   11.270   0.3169 -0.4467000 0.5228000 
1 1 1   14   10   58 o   2.9110   0.6125   3.0440   0.6405   2.7780   1.0440 0.2659000 1.225000 
1 1 1   14   10   59 o   9.6970   0.2067   9.3960   0.2692   9.9970   0.3137 -0.6009000 0.4134000 
1 1 1   14   10   60 o   5.9670   0.2974   6.2790   0.3352   5.6550   0.4915 0.6237000 0.5949000 
1 1 1   14   10   61 o   3.9080   0.4128   4.1030   0.4525   3.7120   0.6905 0.3911000 0.8256000 
1 1 1   14   10   62 o   4.3200   0.4046   4.6500   0.4016   3.9900   0.7026 0.6600000 0.8092000 
1 1 1   14   10   63 o   2.9440   0.4772   3.8610   0.4832   2.0280   0.8231 1.833000 0.9544000 
1 1 1   14   10   64 o   4.2350   0.4890   4.4610   0.4086   4.0090   0.8886 0.4516000 0.9780000 
1 1 1   14   10   65 o   1.5910   0.5160   1.3370   0.5983   1.8460   0.8408 -0.5088000 1.032000 
1 1 1   14   10   66 o   4.2740   0.3775   4.6650   0.3800   3.8820   0.6524 0.7839000 0.7550000 
1 1 1   14   10   67 o   1.4460   0.4643   1.3070   0.5965   1.5860   0.7117 -0.2792000 0.9286000 
1 1 1   14   10   68 o   5.9330   0.2777   6.2370   0.3069   5.6290   0.4629 0.6078000 0.5554000 
1 1 1   14   10   69 o   2.7190   0.5181   2.2610   0.7073   3.1780   0.7572 -0.9163000 1.036000 
1 1 1   14   10   70 o   5.3200   0.3076   5.5560   0.3481   5.0830   0.5073 0.4734000 0.6153000 
1 1 1   14   10   71 o   5.4000   0.3179   6.0180   0.3209   4.7830   0.5489 1.235000 0.6359000 
1 1 1   14   10   72 o   5.1190   0.3180   5.1350   0.3654   5.1020   0.5207 0.3264000E-01 0.6361000 
1 1 1   14   10   73 o   4.1390   0.4167   3.8800   0.4741   4.3980   0.6853 -0.5178000 0.8334000 
1 1 1   14   10   74 o   3.8700   0.5098   4.5260   0.4218   3.2140   0.9282 1.312000 1.020000 
1 1 1   14   10   75 o   2.9950   0.5751   2.9730   0.6912   3.0170   0.9194 -0.4368000E-01 1.150000 
1 1 1   14   10   76 o   4.0460   0.4614   4.3920   0.4467   3.7000   0.8075 0.6930000 0.9228000 
1 1 1   14   10   77 o   3.2560   0.5469   3.5690   0.5727   2.9440   0.9318 0.6254000 1.094000 
1 1 1   14   10   78 o   5.6000   0.3082   5.8170   0.3670   5.3830   0.4953 0.4334000 0.6164000 
1 1 1   14   10   79 o   1.7470   0.5204   1.4940   0.6632   2.0000   0.8022 -0.5064000 1.041000 
1 1 1   14   10   80 f   2.8060   0.5269   3.3190   0.6394   2.2920   0.8377 1.027000 1.054000 
1 1 1   14   10   81 o   1.8150   0.5228   2.1230   0.7858   1.5070   0.6898 0.6157000 1.046000 
1 1 1   14   10   82 o   1.6480   0.5004   1.2830   0.6119   2.0130   0.7919 -0.7302000 1.001000 
1 1 1   14   10   83 o   2.1750   0.5460   2.4080   0.7443   1.9420   0.7991 0.4661000 1.092000 
1 1 1   14   10   84 o   3.0280   0.5836   3.1480   0.7271   2.9070   0.9130 0.2407000 1.167000 
1 1 1   14   10   85 o   1.7920   0.5395   1.8320   0.7244   1.7520   0.7997 0.7974000E-01 1.079000 
1 1 1   14   10   86 o   2.4010   0.5428   2.8840   0.7301   1.9180   0.8035 0.9668000 1.086000 
1 1 1   14   10   87 o   2.0160   0.5435   1.9420   0.7435   2.0900   0.7929 -0.1478000 1.087000 
1 1 1   14   10   88 o   1.7310   0.5100   1.7750   0.7012   1.6880   0.7407 0.8708000E-01 1.020000 
1 1 1   14   10   89 o   1.9730   0.5931   2.2680   0.8986   1.6780   0.7742 0.5903000 1.186000 
1 1 1   14   10   90 o   3.2170   0.6642   3.0420   0.9430   3.3930   0.9355 -0.3505000 1.328000 
1 1 1   14   10   91 f   2.0920   0.5808   2.0710   0.8262   2.1120   0.8166 -0.4034000E-01 1.162000 
1 1 1   14   10   92 o   1.5750   0.4933   1.2960   0.5998   1.8530   0.7835 -0.5570000 0.9867000 
1 1 1   14   10   93 o   2.5460   0.5572   2.4800   0.7019   2.6130   0.8657 -0.1327000 1.114000 
1 1 1   14   10   94 o   2.1550   0.5335   2.3670   0.7111   1.9430   0.7955 0.4239000 1.067000 
1 1 1   14   10   95 o   3.8040   0.4372   2.9190   0.6570   4.6900   0.5769 -1.770000 0.8744000 
1 1 1   14   12    0 o   38.690   0.3729   38.690   0.3729   38.690   0.3729 0.000000 0.000000 
1 1 1   14   12    1 o   14.330   0.2047   14.320   0.2616   14.350   0.3150 -0.3269000E-01 0.4095000 
1 1 1   14   12    2 o   19.780   0.2630   19.780   0.2630  ?   ?       ?      ? 
1 1 1   14   12    3 o   4.0910   0.5397   4.0910   0.5397  ?   ?       ?      ? 
1 1 1   14   12    4 o   10.960   0.2939   11.180   0.2655   10.740   0.5244 0.4369000 0.5878000 
1 1 1   14   12    5 o   20.740   0.1857   20.620   0.2589   20.860   0.2664 -0.2387000 0.3715000 
1 1 1   14   12    6 o   4.4040   0.3371   3.7520   0.5358   5.0560   0.4094 -1.304000 0.6743000 
1 1 1   14   12    7 o   7.6130   0.2221   7.5800   0.3180   7.6470   0.3100 -0.6793000E-01 0.4441000 
1 1 1   14   12    8 o   7.2560   0.2248   7.5440   0.3096   6.9680   0.3261 0.5756000 0.4496000 
1 1 1   14   12    9 o   1.6820   0.4998   1.5940   0.6858   1.7690   0.7272 -0.1745000 0.9995000 
1 1 1   14   12   10 o   19.240   0.1826   19.540   0.2575   18.950   0.2589 0.5836000 0.3651000 
1 1 1   14   12   11 o   2.7620   0.4749   1.9520   0.7352   3.5720   0.6015 -1.620000 0.9498000 
1 1 1   14   12   12 o   13.560   0.1777   13.310   0.2481   13.810   0.2544 -0.4997000 0.3554000 
1 1 1   14   12   13 o   13.550   0.1794   13.550   0.2481   13.550   0.2592 0.2248000E-02 0.3588000 
1 1 1   14   12   14 o   8.1450   0.2220   8.2200   0.3121   8.0700   0.3158 0.1506000 0.4440000 
1 1 1   14   12   15 o   7.4720   0.2373   7.5160   0.3347   7.4290   0.3364 0.8632000E-01 0.4745000 
1 1 1   14   12   16 o   11.140   0.1954   11.010   0.2773   11.260   0.2754 -0.2504000 0.3908000 
1 1 1   14   12   17 o   10.740   0.1992   10.780   0.2808   10.710   0.2825 0.7586000E-01 0.3983000 
1 1 1   14   12   18 o   9.8370   0.2088   9.8110   0.3034   9.8620   0.2869 -0.5091000E-01 0.4176000 
1 1 1   14   12   19 o   29.540   0.2219   29.620   0.3119   29.470   0.3158 0.1431000 0.4438000 
1 1 1   14   12   20 o   6.4140   0.2665   6.8030   0.3746   6.0250   0.3791 0.7778000 0.5330000 
1 1 1   14   12   21 o   4.1550   0.3801   4.6870   0.4904   3.6230   0.5809 1.063000 0.7602000 
1 1 1   14   12   22 o   9.0280   0.2173   9.0560   0.2983   9.0000   0.3162 0.5660000E-01 0.4347000 
1 1 1   14   12   23 o   11.820   0.1916   11.730   0.2585   11.910   0.2830 -0.1781000 0.3833000 
1 1 1   14   12   24 o   7.3830   0.2493   7.0600   0.3713   7.7060   0.3327 -0.6460000 0.4986000 
1 1 1   14   12   25 o   8.8570   0.2133   8.8210   0.2979   8.8930   0.3053 -0.7119000E-01 0.4266000 
1 1 1   14   12   26 o   11.210   0.2018   10.930   0.2809   11.490   0.2899 -0.5552000 0.4037000 
1 1 1   14   12   27 o   8.3550   0.2458   8.5200   0.3476   8.1900   0.3475 0.3307000 0.4915000 
1 1 1   14   12   28 o   1.5720   0.5121   1.9330   0.8406   1.2110   0.5851 0.7228000 1.024000 
1 1 1   14   12   29 o   7.6030   0.2974   8.2020   0.4149   7.0040   0.4262 1.198000 0.5948000 
1 1 1   14   12   30 o   4.2640   0.4615   3.3510   0.7434   5.1780   0.5470 -1.827000 0.9230000 
1 1 1   14   12   31 o   8.5070   0.2522   8.7120   0.3236   8.3020   0.3869 0.4095000 0.5044000 
1 1 1   14   12   32 o   8.8200   0.2779   8.4580   0.3430   9.1830   0.4373 -0.7241000 0.5558000 
1 1 1   14   12   33 o   18.810   0.2577   18.810   0.2577  ?   ?       ?      ? 
1 1 1   14   12   34 o   9.6830   0.3258   9.6830   0.3258  ?   ?       ?      ? 
1 1 1   14   12   35 o   9.4850   0.2644   9.9280   0.3161   9.0430   0.4239 0.8843000 0.5288000 
1 1 1   14   12   36 o   4.0780   0.5140   5.0150   0.5430   3.1420   0.8729 1.872000 1.028000 
1 1 1   14   12   37 o   8.0910   0.2860   7.9430   0.3872   8.2400   0.4211 -0.2965000 0.5721000 
1 1 1   14   12   38 o   3.5600   0.5900   4.8860   0.7888   2.2330   0.8777 2.653000 1.180000 
1 1 1   14   12   39 o   16.190   0.2195   16.630   0.2737   15.740   0.3432 0.8904000 0.4389000 
1 1 1   14   12   40 o   6.2850   0.3573   6.7690   0.4442   5.8010   0.5597 0.9683000 0.7146000 
1 1 1   14   12   41 o   2.3640   0.6026   2.3260   0.8703   2.4010   0.8337 -0.7494000E-01 1.205000 
1 1 1   14   12   42 o   6.4820   0.3409   6.2840   0.5026   6.6800   0.4607 -0.3962000 0.6818000 
1 1 1   14   12   43 o   3.8500   0.5400   4.1710   0.7277   3.5290   0.7979 0.6424000 1.080000 
1 1 1   14   12   44 o   12.010   0.2188   12.170   0.2987   11.850   0.3197 0.3243000 0.4375000 
1 1 1   14   12   45 o   9.3090   0.2561   9.4130   0.3604   9.2050   0.3640 0.2076000 0.5122000 
1 1 1   14   12   46 o   2.6010   0.5951   3.2760   0.8725   1.9260   0.8095 1.350000 1.190000 
1 1 1   14   12   47 o   9.3090   0.2525   9.2630   0.3681   9.3550   0.3457 -0.9196000E-01 0.5050000 
1 1 1   14   12   48 o   2.9640   0.6389   2.8900   0.9340   3.0380   0.8719 -0.1481000 1.278000 
1 1 1   14   12   49 o   3.1370   0.6573   3.0290   0.9328   3.2450   0.9262 -0.2165000 1.315000 
1 1 1   14   12   50 f   9.0680   0.2840   9.7060   0.3784   8.4290   0.4237 1.277000 0.5681000 
1 1 1   14   12   51 o   5.9920   0.3786   6.0160   0.5805   5.9690   0.4861 0.4739000E-01 0.7571000 
1 1 1   14   12   52 o   7.9800   0.2820   8.0640   0.4311   7.8960   0.3635 0.1676000 0.5639000 
1 1 1   14   12   53 o   3.7690   0.5448   2.6260   0.9379   4.9110   0.5546 -2.286000 1.090000 
1 1 1   14   12   54 o   6.2650   0.3581   5.6510   0.5894   6.8790   0.4069 -1.228000 0.7162000 
1 1 1   14   12   55 o   2.9250   0.6468   2.7240   0.9960   3.1250   0.8254 -0.4011000 1.294000 
1 1 1   14   12   56 o   6.4840   0.6601   6.0010   1.2500   6.9660   0.4235 -0.9656000 1.320000 
1 1 1   14   12   57 o   3.1110   0.8177   3.8560   1.4040   2.3670   0.8389 1.489000 1.635000 
1 1 1   14   12   58 o   2.4500   0.6008   2.2600   0.7917   2.6390   0.9039 -0.3790000 1.202000 
1 1 1   14   12   59 o   3.0770   0.5512   4.0190   0.6865   2.1360   0.8625 1.884000 1.102000 
1 1 1   14   12   60 o   4.0600   0.6496   3.4460   0.7223   4.6730   1.0800 -1.227000 1.299000 
1 1 1   14   12   61 o   10.640   0.3169   10.580   0.2792   10.690   0.5689 -0.1080000 0.6337000 
1 1 1   14   12   62 o   5.2440   0.5430   5.1910   0.4616   5.2970   0.9830 -0.1054000 1.086000 
1 1 1   14   12   63 o   3.2390   0.5261   3.1400   0.7177   3.3380   0.7695 -0.1978000 1.052000 
1 1 1   14   12   64 o   5.5340   0.3222   5.5870   0.4191   5.4810   0.4894 0.1066000 0.6443000 
1 1 1   14   12   65 o   2.6910   0.5165   3.4590   0.6692   1.9240   0.7870 1.535000 1.033000 
1 1 1   14   12   66 o   3.4980   0.5028   3.1020   0.7271   3.8940   0.6946 -0.7921000 1.006000 
1 1 1   14   12   67 o   4.5190   0.3942   4.7670   0.4954   4.2720   0.6133 0.4953000 0.7884000 
1 1 1   14   12   68 o   1.8940   0.5379   1.4370   0.6709   2.3510   0.8410 -0.9134000 1.076000 
1 1 1   14   12   69 o   7.2220   0.2719   7.2020   0.3801   7.2410   0.3888 -0.3973000E-01 0.5437000 
1 1 1   14   12   70 o   2.4420   0.5704   2.1610   0.7981   2.7240   0.8150 -0.5634000 1.141000 
1 1 1   14   12   71 o   2.6620   0.5753   2.6460   0.7918   2.6780   0.8348 -0.3235000E-01 1.151000 
1 1 1   14   12   72 o   2.4510   0.5692   2.3010   0.7592   2.6010   0.8483 -0.3002000 1.138000 
1 1 1   14   12   73 o   2.9040   0.5367   3.1800   0.6649   2.6280   0.8428 0.5527000 1.073000 
1 1 1   14   12   74 o   1.9780   0.5389   1.4890   0.6697   2.4660   0.8444 -0.9773000 1.078000 
1 1 1   14   12   75 o   2.8590   0.5869   3.0950   0.6895   2.6240   0.9499 0.4712000 1.174000 
1 1 1   14   12   76 o   2.3170   0.5439   2.8420   0.7330   1.7920   0.8037 1.050000 1.088000 
1 1 1   14   12   77 o   2.2730   0.5555   1.8240   0.7321   2.7220   0.8357 -0.8983000 1.111000 
1 1 1   14   12   78 o   2.4200   0.5565   2.9480   0.7811   1.8910   0.7930 1.056000 1.113000 
1 1 1   14   12   79 o   2.1820   0.5559   1.9870   0.7328   2.3770   0.8360 -0.3898000 1.112000 
1 1 1   14   12   80 o   1.9000   0.5625   1.8040   0.7183   1.9970   0.8658 -0.1925000 1.125000 
1 1 1   14   12   81 o   2.3180   0.5915   1.8860   0.7247   2.7500   0.9350 -0.8641000 1.183000 
1 1 1   14   12   82 o   1.7690   0.5263   1.3960   0.6323   2.1420   0.8416 -0.7455000 1.053000 
1 1 1   14   12   83 o   2.4950   0.5457   2.5430   0.7061   2.4470   0.8321 0.9645000E-01 1.091000 
1 1 1   14   12   84 o   2.1750   0.5516   1.7900   0.7077   2.5610   0.8464 -0.7710000 1.103000 
1 1 1   14   12   85 o   3.3980   0.5796   2.4820   0.9371   4.3150   0.6824 -1.833000 1.159000 
1 1 1   14   12   86 o   2.8240   0.6625   2.6200   0.9184   3.0270   0.9550 -0.4074000 1.325000 
1 1 1   14   12   87 o   2.3120   0.6430   2.3250   0.8982   2.2990   0.9202 0.2624000E-01 1.286000 
1 1 1   14   12   88 o   3.8340   0.4237   3.6250   0.5312   4.0430   0.6604 -0.4178000 0.8475000 
1 1 1   14   12   89 o   1.4990   0.4827   1.2690   0.5879   1.7300   0.7657 -0.4611000 0.9654000 
1 1 1   14   12   90 o   2.5130   0.5513   2.7770   0.6908   2.2490   0.8593 0.5280000 1.103000 
1 1 1   14   12   91 o   2.3850   0.5693   2.1640   0.7348   2.6050   0.8699 -0.4410000 1.139000 
1 1 1   14   12   92 o   3.4300   0.4956   3.1720   0.6138   3.6880   0.7783 -0.5167000 0.9912000 
1 1 1   14   14    0 o   18.130   0.2867   18.130   0.2867   18.130   0.2867 0.000000 0.000000 
1 1 1   14   14    1 o   11.750   0.2262   11.820   0.3231   11.670   0.3167 0.1472000 0.4524000 
1 1 1   14   14    2 o   10.530   0.2338   10.940   0.3240   10.120   0.3371 0.8174000 0.4676000 
1 1 1   14   14    3 f   3.1550   0.5541   3.8220   0.7083   2.4880   0.8524 1.334000 1.108000 
1 1 1   14   14    4 o   5.9920   0.3394   5.4210   0.5217   6.5630   0.4342 -1.142000 0.6787000 
1 1 1   14   14    5 o   7.9180   0.4138   7.7780   0.7405   8.0590   0.3696 -0.2804000 0.8276000 
1 1 1   14   14    6 o   3.7760   0.7062   4.0100   1.1940   3.5410   0.7541 0.4690000 1.412000 
1 1 1   14   14    7 o   7.1000   0.4296   7.0000   0.7705   7.2000   0.3800 -0.1996000 0.8591000 
1 1 1   14   14    8 o   13.340   0.2168   13.420   0.3095   13.250   0.3037 0.1721000 0.4336000 
1 1 1   14   14    9 o   9.9300   0.2423   9.5690   0.3440   10.290   0.3412 -0.7226000 0.4845000 
1 1 1   14   14   10 o   2.6320   0.6002   3.0210   0.8544   2.2430   0.8432 0.7786000 1.200000 
1 1 1   14   14   11 o   7.3170   0.3060   7.3550   0.4377   7.2790   0.4278 0.7607000E-01 0.6121000 
1 1 1   14   14   12 o   3.0470   0.5958   3.5120   0.7710   2.5820   0.9085 0.9308000 1.192000 
1 1 1   14   14   13 o   7.2760   0.3214   7.3070   0.4392   7.2450   0.4693 0.6156000E-01 0.6427000 
1 1 1   14   14   14 o   6.7680   0.3320   6.3010   0.5025   7.2350   0.4340 -0.9343000 0.6640000 
1 1 1   14   14   15 o   5.7050   0.3788   5.2380   0.5948   6.1730   0.4693 -0.9352000 0.7576000 
1 1 1   14   14   16 f   7.1920   0.3141   7.6020   0.4428   6.7830   0.4455 0.8189000 0.6282000 
1 1 1   14   14   17 o   7.1390   0.3076   7.3020   0.4548   6.9770   0.4144 0.3244000 0.6153000 
1 1 1   14   14   18 o   10.960   0.2444   11.380   0.3485   10.550   0.3429 0.8335000 0.4889000 
1 1 1   14   14   19 o   4.3400   0.4694   4.7840   0.6225   3.8950   0.7028 0.8881000 0.9389000 
1 1 1   14   14   20 o   3.3580   0.5856   3.0950   0.8676   3.6220   0.7868 -0.5261000 1.171000 
1 1 1   14   14   21 o   2.5510   0.6339   2.3300   0.9445   2.7710   0.8458 -0.4416000 1.268000 
1 1 1   14   14   22 o   6.6250   0.4004   6.1970   0.6706   7.0530   0.4375 -0.8564000 0.8007000 
1 1 1   14   14   23 o   4.7280   0.5247   5.4120   0.7318   4.0440   0.7522 1.368000 1.049000 
1 1 1   14   14   24 o   7.3250   0.2987   7.5860   0.4174   7.0640   0.4275 0.5214000 0.5975000 
1 1 1   14   14   25 o   5.2790   0.4314   4.8890   0.6560   5.6700   0.5605 -0.7817000 0.8629000 
1 1 1   14   14   26 o   1.9870   0.5875   1.8690   0.8034   2.1050   0.8573 -0.2361000 1.175000 
1 1 1   14   14   27 o   6.2450   0.6369   6.6330   0.4846   5.8560   1.1780 0.7769000 1.274000 
1 1 1   14   14   28 o   2.1180   0.8826   2.1180   0.8826  ?   ?       ?      ? 
1 1 1   14   14   29 o   2.3880   0.6140   2.9500   0.9178   1.8260   0.8157 1.124000 1.228000 
1 1 1   14   14   30 o   4.6160   0.5072   4.2780   0.7576   4.9540   0.6747 -0.6764000 1.014000 
1 1 1   14   14   31 o   8.3080   0.3349   8.4090   0.4387   8.2070   0.5060 0.2018000 0.6697000 
1 1 1   14   14   32 o   11.640   0.2704   11.270   0.3525   12.010   0.4100 -0.7484000 0.5407000 
1 1 1   14   14   33 o   3.7600   0.6222   3.5670   0.9048   3.9530   0.8542 -0.3852000 1.244000 
1 1 1   14   14   34 o   3.6960   0.7222   4.0580   1.0970   3.3330   0.9395 0.7249000 1.444000 
1 1 1   14   14   35 o   8.2750   0.3738   7.9020   0.6008   8.6480   0.4448 -0.7459000 0.7476000 
1 1 1   14   14   36 o   4.0900   0.6291   3.2730   0.9646   4.9070   0.8079 -1.634000 1.258000 
1 1 1   14   14   37 o   6.8710   0.3750   6.5380   0.5217   7.2040   0.5389 -0.6658000 0.7501000 
1 1 1   14   14   38 o   3.4000   0.6529   2.5730   0.9461   4.2280   0.8998 -1.655000 1.306000 
1 1 1   14   14   39 o   4.9630   0.5344   5.6700   0.6417   4.2570   0.8548 1.413000 1.069000 
1 1 1   14   14   40 o   3.0870   0.6806   2.5280   0.9678   3.6450   0.9571 -1.117000 1.361000 
1 1 1   14   14   41 o   3.0300   0.6532   2.2630   0.9279   3.7960   0.9197 -1.533000 1.306000 
1 1 1   14   14   42 o   1.9340   0.5981   1.5950   0.7544   2.2720   0.9282 -0.6775000 1.196000 
1 1 1   14   14   43 o   2.5370   0.6738   2.6570   0.9565   2.4160   0.9494 0.2406000 1.348000 
1 1 1   14   14   44 o   2.7870   0.7040   2.2080   0.9302   3.3660   1.0570 -1.158000 1.408000 
1 1 1   14   14   45 o   2.9340   0.7365   3.0400   1.0270   2.8290   1.0560 0.2105000 1.473000 
1 1 1   14   14   46 o   2.6420   0.7123   2.9480   1.0170   2.3360   0.9978 0.6124000 1.425000 
1 1 1   14   14   47 o   7.2880   0.3620   7.7370   0.4780   6.8380   0.5438 0.8988000 0.7241000 
1 1 1   14   14   48 o   6.4890   0.5413   6.3440   0.9915   6.6340   0.4344 -0.2895000 1.083000 
1 1 1   14   14   49 o   4.1840   0.5424   3.7270   0.8802   4.6400   0.6342 -0.9122000 1.085000 
1 1 1   14   14   50 o   6.0390   0.3796   5.9560   0.5918   6.1220   0.4755 -0.1662000 0.7592000 
1 1 1   14   14   51 o   2.7110   0.6758   2.9410   1.0230   2.4810   0.8830 0.4595000 1.352000 
1 1 1   14   14   52 o   3.7630   0.7393   3.7760   1.0110   3.7490   1.0790 0.2714000E-01 1.479000 
1 1 1   14   14   53 o   5.1720   0.4015   4.6770   0.6147   5.6670   0.5165 -0.9902000 0.8029000 
1 1 1   14   14   54 o   5.1790   0.4070   4.3440   0.6517   6.0150   0.4876 -1.671000 0.8139000 
1 1 1   14   14   55 o   2.7250   0.6536   2.0740   0.8138   3.3760   1.0230 -1.302000 1.307000 
1 1 1   14   14   56 o   2.1130   0.5908   2.3570   0.8273   1.8680   0.8436 0.4890000 1.182000 
1 1 1   14   14   57 o   1.9530   0.5889   1.8720   0.7670   2.0340   0.8940 -0.1622000 1.178000 
1 1 1   14   14   58 o   1.7890   0.5392   1.7070   0.7260   1.8710   0.7974 -0.1637000 1.078000 
1 1 1   14   14   59 o   2.1660   0.6434   2.4130   1.0020   1.9200   0.8076 0.4928000 1.287000 
1 1 1   14   14   60 o   3.5060   0.5893   2.4450   0.9932   4.5670   0.6344 -2.122000 1.179000 
1 1 1   14   14   61 o   5.0770   0.5272   3.9490   0.9426   6.2060   0.4726 -2.257000 1.054000 
1 1 1   14   14   62 o   2.1720   0.6562   2.4120   1.0290   1.9320   0.8152 0.4797000 1.312000 
1 1 1   14   14   63 o   3.2150   0.7135   3.6020   1.1130   2.8290   0.8929 0.7730000 1.427000 
1 1 1   14   14   64 o   5.1550   0.5047   4.3940   0.8783   5.9160   0.4973 -1.522000 1.009000 
1 1 1   14   14   65 o   3.6780   0.6661   2.9580   1.0050   4.3980   0.8743 -1.440000 1.332000 
1 1 1   14   14   66 o   3.1020   0.5993   3.4450   0.7241   2.7600   0.9551 0.6851000 1.199000 
1 1 1   14   14   67 o   7.8440   0.3777   6.9580   0.3725   8.7310   0.6571 -1.773000 0.7553000 
1 1 1   14   14   68 o   1.8740   0.5399   2.1730   0.8048   1.5740   0.7198 0.5993000 1.080000 
1 1 1   14   14   69 o   1.6430   0.5153   1.4540   0.6725   1.8310   0.7810 -0.3765000 1.031000 
1 1 1   14   14   70 o   6.5180   0.3198   6.9860   0.4494   6.0510   0.4552 0.9353000 0.6396000 
1 1 1   14   14   71 o   2.1430   0.5289   2.7400   0.7805   1.5460   0.7140 1.194000 1.058000 
1 1 1   14   14   72 o   6.1680   0.3304   6.1430   0.3943   6.1930   0.5302 -0.4971000E-01 0.6608000 
1 1 1   14   14   73 o   3.0930   0.5191   3.8520   0.6130   2.3340   0.8380 1.518000 1.038000 
1 1 1   14   14   74 o   2.3920   0.5251   3.0710   0.7324   1.7130   0.7527 1.357000 1.050000 
1 1 1   14   14   75 o   2.8810   0.6062   2.7690   0.7832   2.9930   0.9255 -0.2240000 1.212000 
1 1 1   14   14   76 o   1.7980   0.5391   1.8530   0.7376   1.7420   0.7865 0.1103000 1.078000 
1 1 1   14   14   77 o   2.6740   0.6948   3.0240   1.0670   2.3250   0.8900 0.6989000 1.390000 
1 1 1   14   14   78 o   3.1320   0.6726   2.8730   1.0350   3.3920   0.8593 -0.5196000 1.345000 
1 1 1   14   14   79 o   2.4410   0.6266   2.1700   0.9115   2.7130   0.8602 -0.5437000 1.253000 
1 1 1   14   14   80 o   1.9650   0.6423   2.4820   1.0890   1.4490   0.6806 1.033000 1.285000 
1 1 1   14   14   81 o   1.8230   0.5363   1.7940   0.7292   1.8510   0.7867 -0.5674000E-01 1.073000 
1 1 1   14   14   82 o   2.8700   0.5987   2.2780   0.7700   3.4620   0.9170 -1.184000 1.197000 
1 1 1   14   14   83 o   2.4630   0.5433   3.0880   0.7087   1.8380   0.8237 1.249000 1.087000 
1 1 1   14   14   84 o   1.8730   0.5421   1.8220   0.7383   1.9250   0.7941 -0.1028000 1.084000 
1 1 1   14   14   85 o   2.6130   0.5390   3.0990   0.6735   2.1260   0.8416 0.9735000 1.078000 
1 1 1   14   14   86 o   2.3750   0.5560   2.6010   0.7282   2.1500   0.8404 0.4518000 1.112000 
1 1 1   14   14   87 o   2.1380   0.5272   2.5360   0.7218   1.7410   0.7688 0.7950000 1.054000 
1 1 1   14   14   88 o   1.6780   0.5262   1.5960   0.7000   1.7600   0.7858 -0.1638000 1.052000 
1 1 1   14   16    0 o   8.0010   0.4887   8.0010   0.4887   8.0010   0.4887 0.000000 0.000000 
1 1 1   14   16    1 o   5.0010   0.5177   4.9900   0.7403   5.0120   0.7240 -0.2226000E-01 1.035000 
1 1 1   14   16    2 f   9.3540   0.3081   9.2970   0.4394   9.4100   0.4320 -0.1123000 0.6162000 
1 1 1   14   16    3 o   10.510   0.2905   10.570   0.4081   10.450   0.4134 0.1205000 0.5809000 
1 1 1   14   16    4 o   6.1210   0.4424   5.5780   0.6828   6.6650   0.5629 -1.087000 0.8849000 
1 1 1   14   16    5 o   4.2080   0.6080   3.9060   0.9270   4.5090   0.7870 -0.6025000 1.216000 
1 1 1   14   16    6 f   3.7940   0.6155   3.4330   0.9579   4.1540   0.7733 -0.7210000 1.231000 
1 1 1   14   16    7 o   10.150   0.2906   10.510   0.4138   9.7900   0.4082 0.7152000 0.5813000 
1 1 1   14   16    8 o   9.9090   0.3054   10.380   0.4265   9.4330   0.4372 0.9513000 0.6108000 
1 1 1   14   16    9 o   10.730   0.2913   10.960   0.4137   10.510   0.4103 0.4554000 0.5827000 
1 1 1   14   16   10 o   6.6070   0.4115   7.1910   0.5331   6.0220   0.6268 1.169000 0.8229000 
1 1 1   14   16   11 o   4.2650   0.6314   3.3320   1.0520   5.1990   0.6991 -1.867000 1.263000 
1 1 1   14   16   12 o   7.3430   0.3669   7.6180   0.5298   7.0680   0.5079 0.5493000 0.7339000 
1 1 1   14   16   13 o   7.0320   0.4001   6.8650   0.5947   7.2000   0.5354 -0.3352000 0.8002000 
1 1 1   14   16   14 o   4.7020   0.6466   5.6740   0.8972   3.7310   0.9313 1.943000 1.293000 
1 1 1   14   16   15 o   3.6440   0.7059   3.6360   1.1070   3.6520   0.8762 -0.1598000E-01 1.412000 
1 1 1   14   16   16 o   6.4580   0.4403   6.8170   0.6344   6.0990   0.6107 0.7182000 0.8806000 
1 1 1   14   16   17 o   2.0290   0.6336   2.0890   0.9168   1.9690   0.8747 0.1199000 1.267000 
1 1 1   14   16   18 o   17.910   0.2785   17.610   0.4496   18.210   0.3289 -0.5956000 0.5570000 
1 1 1   14   16   19 f   2.6590   0.8338   2.2830   1.0450   3.0360   1.2990 -0.7533000 1.668000 
1 1 1   14   16   20 o   11.520   0.4495   11.920   0.5129   11.130   0.7383 0.7918000 0.8989000 
1 1 1   14   16   21 o   6.3450   0.8190   8.0140   0.6872   4.6770   1.4870 3.337000 1.638000 
1 1 1   14   16   22 o   8.4160   0.4389   7.8950   0.7671   8.9380   0.4265 -1.043000 0.8777000 
1 1 1   14   16   23 o   4.7880   0.6013   4.0260   0.9851   5.5490   0.6898 -1.523000 1.203000 
1 1 1   14   16   24 o   11.710   0.2759   11.840   0.3984   11.580   0.3818 0.2563000 0.5518000 
1 1 1   14   16   25 o   2.2360   0.6665   2.3240   0.9631   2.1470   0.9216 0.1768000 1.333000 
1 1 1   14   16   26 o   9.2710   0.3249   9.6160   0.4656   8.9260   0.4532 0.6899000 0.6497000 
1 1 1   14   16   27 o   2.9590   0.7315   2.5490   0.9928   3.3690   1.0750 -0.8202000 1.463000 
1 1 1   14   16   28 o   3.5030   0.6874   4.1130   0.9163   2.8930   1.0250 1.220000 1.375000 
1 1 1   14   16   29 o   9.2470   0.3372   9.1330   0.4717   9.3610   0.4819 -0.2277000 0.6744000 
1 1 1   14   16   30 o   3.6260   0.6663   2.1990   1.0060   5.0540   0.8742 -2.855000 1.333000 
1 1 1   14   16   31 o   4.7940   0.6898   4.7140   1.0990   4.8740   0.8340 -0.1606000 1.380000 
1 1 1   14   16   32 o   5.6570   0.5007   5.9680   0.6564   5.3460   0.7564 0.6218000 1.001000 
1 1 1   14   16   33 o   7.2140   0.4296   7.0820   0.5636   7.3470   0.6485 -0.2653000 0.8592000 
1 1 1   14   16   34 o   2.8490   0.7315   2.6850   1.0080   3.0140   1.0610 -0.3287000 1.463000 
1 1 1   14   16   35 o   10.580   0.3106   10.280   0.4212   10.870   0.4567 -0.5915000 0.6213000 
1 1 1   14   16   36 o   3.3320   0.7344   2.8130   0.9906   3.8510   1.0840 -1.038000 1.469000 
1 1 1   14   16   37 o   2.7800   0.7010   2.1620   0.9261   3.3970   1.0530 -1.235000 1.402000 
1 1 1   14   16   38 o   2.5350   0.6906   2.6940   0.9629   2.3760   0.9903 0.3178000 1.381000 
1 1 1   14   16   39 o   5.6780   0.4748   4.9440   0.6833   6.4110   0.6593 -1.468000 0.9495000 
1 1 1   14   16   40 o   4.3800   0.5930   3.4560   0.8790   5.3050   0.7963 -1.849000 1.186000 
1 1 1   14   16   41 o   3.3690   0.7146   2.8430   0.9204   3.8960   1.0930 -1.053000 1.429000 
1 1 1   14   16   42 o   4.1120   0.6071   4.3260   0.6863   3.8970   1.0020 0.4299000 1.214000 
1 1 1   14   16   43 o   5.0060   0.5091   4.6310   0.6577   5.3820   0.7774 -0.7518000 1.018000 
1 1 1   14   16   44 o   3.6810   0.6380   2.6970   0.9115   4.6640   0.8929 -1.967000 1.276000 
1 1 1   14   16   45 o   4.5120   0.7634   4.5120   0.7634  ?   ?       ?      ? 
1 1 1   14   16   46 o   2.7880   0.6848   3.1710   0.9071   2.4050   1.0260 0.7665000 1.370000 
1 1 1   14   16   47 o   6.7000   0.4241   5.9690   0.5107   7.4300   0.6773 -1.461000 0.8482000 
1 1 1   14   16   48 o   2.3030   0.6269   2.2280   0.8685   2.3780   0.9042 -0.1491000 1.254000 
1 1 1   14   16   49 o   4.0520   0.5504   4.4010   0.6272   3.7030   0.9048 0.6978000 1.101000 
1 1 1   14   16   50 o   3.3200   0.6845   3.5980   0.7402   3.0420   1.1520 0.5560000 1.369000 
1 1 1   14   16   51 o   4.3770   0.6596   5.1080   0.5690   3.6450   1.1900 1.462000 1.319000 
1 1 1   14   16   52 o   4.1330   0.5146   3.5720   0.6963   4.6940   0.7578 -1.122000 1.029000 
1 1 1   14   16   53 o   1.8360   0.5139   2.3960   0.8087   1.2760   0.6345 1.120000 1.028000 
1 1 1   14   16   54 o   2.2550   0.5840   1.4950   0.6834   3.0150   0.9472 -1.521000 1.168000 
1 1 1   14   16   55 o   2.4280   0.6112   1.9820   0.7738   2.8740   0.9463 -0.8922000 1.222000 
1 1 1   14   16   56 o   3.2010   0.5570   3.1250   0.7464   3.2780   0.8269 -0.1529000 1.114000 
1 1 1   14   16   57 o   4.9790   0.3760   4.1890   0.5422   5.7680   0.5210 -1.580000 0.7520000 
1 1 1   14   16   58 o   2.3090   0.5833   2.3990   0.7876   2.2190   0.8607 0.1803000 1.167000 
1 1 1   14   16   59 o   1.7310   0.5249   1.2620   0.6059   2.2000   0.8574 -0.9376000 1.050000 
1 1 1   14   16   60 o   2.4180   0.5748   1.8860   0.7602   2.9500   0.8623 -1.064000 1.150000 
1 1 1   14   16   61 o   1.9210   0.5499   1.3990   0.6432   2.4440   0.8920 -1.045000 1.100000 
1 1 1   14   16   62 o   2.7560   0.6580   3.0310   0.9838   2.4810   0.8741 0.5494000 1.316000 
1 1 1   14   16   63 o   1.9890   0.5931   2.4870   0.9572   1.4900   0.7004 0.9976000 1.186000 
1 1 1   14   16   64 o   2.4400   0.5663   1.6630   0.7795   3.2180   0.8216 -1.555000 1.133000 
1 1 1   14   16   65 o   1.6460   0.5372   1.9110   0.8464   1.3800   0.6618 0.5312000 1.074000 
1 1 1   14   16   66 o   2.1500   0.6385   2.1770   0.9614   2.1230   0.8406 0.5363000E-01 1.277000 
1 1 1   14   16   67 o   1.8080   0.5536   1.4510   0.7196   2.1640   0.8416 -0.7136000 1.107000 
1 1 1   14   16   68 o   2.2640   0.6305   2.3530   0.9291   2.1740   0.8526 0.1787000 1.261000 
1 1 1   14   16   69 o   2.5290   0.7080   2.6590   0.9630   2.3990   1.0380 0.2605000 1.416000 
1 1 1   14   16   70 o   2.3660   0.6054   1.5750   0.7541   3.1570   0.9472 -1.582000 1.211000 
1 1 1   14   16   71 o   4.0850   0.5467   2.6640   0.9605   5.5070   0.5226 -2.843000 1.093000 
1 1 1   14   16   72 o   2.4740   0.5657   1.9680   0.7655   2.9800   0.8332 -1.012000 1.131000 
1 1 1   14   16   73 o   3.3720   0.5394   3.0860   0.7843   3.6570   0.7407 -0.5707000 1.079000 
1 1 1   14   16   74 o   2.4500   0.5835   2.7400   0.8276   2.1610   0.8230 0.5795000 1.167000 
1 1 1   14   16   75 o   2.1810   0.5652   2.1680   0.7575   2.1940   0.8391 -0.2611000E-01 1.130000 
1 1 1   14   16   76 o   1.8250   0.5598   1.4750   0.6584   2.1750   0.9055 -0.7003000 1.120000 
1 1 1   14   16   77 o   2.8730   0.6884   2.1980   0.7751   3.5470   1.1380 -1.349000 1.377000 
1 1 1   14   16   78 o   2.0000   0.6157   1.6130   0.6881   2.3870   1.0210 -0.7741000 1.231000 
1 1 1   14   16   79 f   2.0300   0.5714   1.7470   0.7170   2.3120   0.8899 -0.5657000 1.143000 
1 1 1   14   16   80 o   2.0580   0.5867   1.5130   0.6689   2.6040   0.9640 -1.091000 1.173000 
1 1 1   14   16   81 o   2.1880   0.5647   1.3040   0.6096   3.0720   0.9508 -1.768000 1.129000 
1 1 1   14   16   82 o   1.5940   0.5048   1.4600   0.6697   1.7280   0.7554 -0.2688000 1.010000 
1 1 1   14   16   83 o   3.1550   1.1290  ?   ?    3.1550   1.1290      ?      ? 
1 1 1   14   18    0 o   4.6990   0.9819   4.6990   0.9819   4.6990   0.9819 0.000000 0.000000 
1 1 1   14   18    1 o   2.7130   0.7558   2.4470   1.0370   2.9800   1.1000 -0.5331000 1.512000 
1 1 1   14   18    2 o   2.8280   0.7600   2.4300   1.0400   3.2260   1.1090 -0.7962000 1.520000 
1 1 1   14   18    3 o   2.4650   0.7228   1.8860   0.9120   3.0430   1.1220 -1.157000 1.446000 
1 1 1   14   18    4 o   8.6520   0.4577   8.7600   0.7045   8.5430   0.5846 0.2171000 0.9155000 
1 1 1   14   18    5 o   1.9970   0.6639   2.1540   1.0020   1.8400   0.8711 0.3137000 1.328000 
1 1 1   14   18    6 o   5.6060   0.6525   6.0770   0.9341   5.1340   0.9113 0.9426000 1.305000 
1 1 1   14   18    7 o   3.2380   0.7746   2.7610   1.0900   3.7160   1.1010 -0.9542000 1.549000 
1 1 1   14   18    8 o   3.7620   0.7461   4.0690   1.0730   3.4550   1.0370 0.6144000 1.492000 
1 1 1   14   18    9 f   2.3420   0.6954   2.0250   0.9330   2.6600   1.0310 -0.6355000 1.391000 
1 1 1   14   18   10 o   6.0110   0.8320   6.6540   0.7666   5.3670   1.4770 1.287000 1.664000 
1 1 1   14   18   11 o   8.7030   0.5885   9.0390   0.5577   8.3660   1.0360 0.6736000 1.177000 
1 1 1   14   18   12 o   5.4840   0.7881   6.7850   0.6967   4.1830   1.4140 2.603000 1.576000 
1 1 1   14   18   13 o   4.1330   0.7427   4.5450   1.0800   3.7210   1.0200 0.8238000 1.485000 
1 1 1   14   18   14 o   3.7330   0.7378   4.5200   1.0130   2.9470   1.0730 1.573000 1.476000 
1 1 1   14   18   15 o   3.8100   0.7281   2.9710   1.0810   4.6480   0.9753 -1.677000 1.456000 
1 1 1   14   18   16 o   8.2320   0.3799   8.3080   0.5352   8.1560   0.5393 0.1516000 0.7598000 
1 1 1   14   18   17 o   8.3560   0.3938   8.5220   0.5353   8.1900   0.5778 0.3317000 0.7877000 
1 1 1   14   18   18 o   6.1140   0.4985   6.0950   0.6896   6.1330   0.7200 -0.3772000E-01 0.9969000 
1 1 1   14   18   19 o   3.9770   0.7119   4.2120   1.0250   3.7430   0.9878 0.4693000 1.424000 
1 1 1   14   18   20 o   7.1970   0.4232   6.7890   0.6262   7.6040   0.5696 -0.8145000 0.8465000 
1 1 1   14   18   21 o   6.9380   0.4302   6.9330   0.6357   6.9440   0.5798 -0.1123000E-01 0.8604000 
1 1 1   14   18   22 o   5.3150   0.5664   5.6710   0.7615   4.9590   0.8387 0.7121000 1.133000 
1 1 1   14   18   23 o   2.5320   0.6832   2.9100   1.0030   2.1540   0.9281 0.7566000 1.366000 
1 1 1   14   18   24 o   5.6140   0.5094   5.3000   0.7381   5.9280   0.7024 -0.6282000 1.019000 
1 1 1   14   18   25 o   4.4700   0.6119   4.1040   0.9488   4.8350   0.7731 -0.7312000 1.224000 
1 1 1   14   18   26 o   11.490   0.4512   11.730   0.7218   11.260   0.5417 0.4730000 0.9025000 
1 1 1   14   18   27 o   3.9410   0.7896   3.6320   1.1700   4.2490   1.0610 -0.6177000 1.579000 
1 1 1   14   18   28 o   9.2400   0.3963   9.0630   0.4640   9.4170   0.6426 -0.3542000 0.7926000 
1 1 1   14   18   29 o   2.8930   0.7346   2.4090   0.9605   3.3770   1.1120 -0.9676000 1.469000 
1 1 1   14   18   30 o   5.2950   0.5578   4.5070   0.8172   6.0830   0.7594 -1.576000 1.116000 
1 1 1   14   18   31 o   5.8500   0.5293   4.9080   0.7423   6.7920   0.7548 -1.884000 1.059000 
1 1 1   14   18   32 o   4.3760   0.6508   3.9300   0.9061   4.8210   0.9344 -0.8905000 1.302000 
1 1 1   14   18   33 o   4.2440   0.6859   3.9600   0.8344   4.5280   1.0890 -0.5684000 1.372000 
1 1 1   14   18   34 o   8.2860   0.3624   7.4710   0.4734   9.1020   0.5489 -1.630000 0.7249000 
1 1 1   14   18   35 o   3.3600   0.7038   2.9730   0.9076   3.7460   1.0760 -0.7729000 1.408000 
1 1 1   14   18   36 o   7.3000   0.4433   7.0610   0.5675   7.5390   0.6812 -0.4783000 0.8866000 
1 1 1   14   18   37 o   4.4560   0.7111   4.4560   0.7111  ?   ?       ?      ? 
1 1 1   14   18   38 f   2.7770   0.6986   2.0210   0.8665   3.5330   1.0960 -1.513000 1.397000 
1 1 1   14   18   39 o   3.8810   0.6416   2.6540   0.9271   5.1090   0.8873 -2.455000 1.283000 
1 1 1   14   18   40 o   4.6410   0.6280   4.2610   0.7086   5.0210   1.0370 -0.7602000 1.256000 
1 1 1   14   18   41 f   2.1070   0.6121   2.4310   0.8794   1.7820   0.8517 0.6493000 1.224000 
1 1 1   14   18   42 o   1.7400   0.5689   1.7110   0.7555   1.7690   0.8507 -0.5762000E-01 1.138000 
1 1 1   14   18   43 o   2.5480   0.8463   2.5480   0.8463  ?   ?       ?      ? 
1 1 1   14   18   44 o   3.2470   0.7651   3.2470   0.7651  ?   ?       ?      ? 
1 1 1   14   18   45 o   5.0410   0.5237   5.0410   0.5237  ?   ?       ?      ? 
1 1 1   14   18   46 o   2.3830   0.6502   2.4540   0.8072   2.3120   1.0200 0.1415000 1.300000 
1 1 1   14   18   47 o   2.7710   0.6831   1.7780   0.7567   3.7650   1.1380 -1.987000 1.366000 
1 1 1   14   18   48 o   3.3540   0.6822   3.0190   0.7803   3.6890   1.1190 -0.6705000 1.364000 
1 1 1   14   18   49 o   2.6850   0.6305   2.3370   0.8121   3.0320   0.9647 -0.6948000 1.261000 
1 1 1   14   18   50 o   2.3610   0.5748   1.4190   0.6619   3.3030   0.9400 -1.885000 1.150000 
1 1 1   14   18   51 o   2.1880   0.6077   1.6810   0.7290   2.6950   0.9725 -1.014000 1.215000 
1 1 1   14   18   52 o   2.1110   0.5953   2.2550   0.8154   1.9670   0.8675 0.2887000 1.191000 
1 1 1   14   18   53 o   2.1940   0.5972   2.3500   0.8051   2.0370   0.8823 0.3130000 1.194000 
1 1 1   14   18   54 o   1.4820   0.4891   1.5450   0.6888   1.4190   0.6944 0.1261000 0.9781000 
1 1 1   14   18   55 o   3.9740   0.5260   2.9110   0.7797   5.0380   0.7063 -2.127000 1.052000 
1 1 1   14   18   56 o   1.6200   0.5266   1.3280   0.6257   1.9120   0.8472 -0.5840000 1.053000 
1 1 1   14   18   57 o   3.5720   0.6380   2.2530   0.7969   4.8920   0.9965 -2.640000 1.276000 
1 1 1   14   18   58 o   1.9450   0.6135   1.6140   0.7097   2.2770   1.0010 -0.6628000 1.227000 
1 1 1   14   18   59 o   3.0320   0.6468   1.7960   0.7520   4.2670   1.0530 -2.470000 1.294000 
1 1 1   14   18   60 o   2.1890   0.6454   1.9640   0.7743   2.4140   1.0330 -0.4496000 1.291000 
1 1 1   14   18   61 o   2.8490   0.6630   2.0390   0.7590   3.6600   1.0870 -1.621000 1.326000 
1 1 1   14   18   62 o   2.3660   0.6878   1.9320   0.7606   2.8000   1.1460 -0.8683000 1.376000 
1 1 1   14   18   63 o   3.0780   0.5635   1.8270   0.7452   4.3290   0.8454 -2.502000 1.127000 
1 1 1   14   18   64 o   1.2570   0.4270   1.3570   0.6277   1.1560   0.5790 0.2006000 0.8540000 
1 1 1   14   18   65 f   1.7550   0.5609   1.8990   0.8445   1.6120   0.7384 0.2869000 1.122000 
1 1 1   14   18   66 o   1.8950   0.5808   2.2750   0.9153   1.5150   0.7151 0.7600000 1.162000 
1 1 1   14   18   67 o   2.4390   0.6800   2.7890   1.0660   2.0890   0.8449 0.7000000 1.360000 
1 1 1   14   18   68 o   2.5900   0.8865  ?   ?    2.5900   0.8865      ?      ? 
1 1 1   14   18   69 o   3.1010   0.7317   3.1490   1.2000   3.0520   0.8382 0.9741000E-01 1.463000 
1 1 1   14   18   70 o   1.7300   0.7685  ?   ?    1.7300   0.7685      ?      ? 
1 1 1   14   18   71 o   2.9410   0.8639  ?   ?    2.9410   0.8639      ?      ? 
1 1 1   14   18   72 o   2.2750   0.6949   2.7400   1.1210   1.8090   0.8219 0.9312000 1.390000 
1 1 1   14   18   73 o   2.5430   0.6324   1.9850   0.8614   3.1020   0.9263 -1.117000 1.265000 
1 1 1   14   18   74 o   1.6970   0.5413   2.0050   0.8536   1.3880   0.6658 0.6163000 1.083000 
1 1 1   14   18   75 o   3.3840   0.5758   2.5350   0.9402   4.2320   0.6650 -1.697000 1.152000 
1 1 1   14   18   76 o   2.7840   0.6413   3.2010   0.9512   2.3660   0.8603 0.8349000 1.283000 
1 1 1   14   20    0 o   3.9690   1.2150   3.9690   1.2150   3.9690   1.2150 0.000000 0.000000 
1 1 1   14   20    1 o   3.8270   0.7730   4.9320   1.1480   2.7230   1.0360 2.210000 1.546000 
1 1 1   14   20    2 o   2.4510   0.7482   2.6110   1.1310   2.2920   0.9792 0.3186000 1.496000 
1 1 1   14   20    3 f   4.8090   0.7300   4.6640   1.2380   4.9540   0.7736 -0.2902000 1.460000 
1 1 1   14   20    4 o   3.3840   0.7159   2.9070   1.0700   3.8600   0.9518 -0.9532000 1.432000 
1 1 1   14   20    5 o   2.2560   0.6683   2.7620   1.0520   1.7510   0.8250 1.011000 1.337000 
1 1 1   14   20    6 o   4.4340   0.7224   5.6580   0.7327   3.2090   1.2450 2.449000 1.445000 
1 1 1   14   20    7 o   2.7100   0.7286   2.2100   0.9591   3.2110   1.0970 -1.000000 1.457000 
1 1 1   14   20    8 o   9.1330   0.4782   9.5680   0.6364   8.6980   0.7139 0.8707000 0.9564000 
1 1 1   14   20    9 o   3.2260   0.8094   3.2780   1.0730   3.1750   1.2120 0.1035000 1.619000 
1 1 1   14   20   10 o   3.0380   0.8244   2.4250   0.9943   3.6510   1.3150 -1.227000 1.649000 
1 1 1   14   20   11 o   5.0110   0.7566   4.9690   0.8401   5.0530   1.2590 -0.8384000E-01 1.513000 
1 1 1   14   20   12 o   1.7690   0.5759   1.3950   0.6775   2.1420   0.9315 -0.7467000 1.152000 
1 1 1   14   20   13 o   4.9180   0.5215   4.8080   0.6756   5.0290   0.7945 -0.2209000 1.043000 
1 1 1   14   20   14 o   2.0950   0.6271   2.3450   0.9250   1.8440   0.8470 0.5015000 1.254000 
1 1 1   14   20   15 o   4.5600   0.5331   5.1080   0.6428   4.0110   0.8506 1.097000 1.066000 
1 1 1   14   20   16 f   2.6360   0.6619   2.1320   0.8648   3.1400   1.0020 -1.008000 1.324000 
1 1 1   14   20   17 o   4.6510   0.5266   3.6720   0.8234   5.6300   0.6568 -1.958000 1.053000 
1 1 1   14   20   18 o   2.3050   0.6369   2.6610   0.9410   1.9480   0.8586 0.7136000 1.274000 
1 1 1   14   20   19 o   2.1910   0.6342   2.0810   0.8595   2.3020   0.9329 -0.2209000 1.268000 
1 1 1   14   20   20 o   1.9610   0.5872   2.1390   0.8480   1.7830   0.8123 0.3558000 1.174000 
1 1 1   14   20   21 o   2.3750   0.6081   1.6710   0.7653   3.0780   0.9452 -1.407000 1.216000 
1 1 1   14   20   22 o   2.1820   0.6307   1.8850   0.8488   2.4790   0.9331 -0.5941000 1.261000 
1 1 1   14   20   23 o   3.8850   0.6299   3.0150   1.0430   4.7540   0.7064 -1.740000 1.260000 
1 1 1   14   20   24 o   3.1610   0.6250   2.5340   0.8884   3.7880   0.8794 -1.255000 1.250000 
1 1 1   14   20   25 o   4.3300   0.6454   3.6890   0.7467   4.9710   1.0530 -1.282000 1.291000 
1 1 1   14   20   26 o   2.2730   0.6657   2.2400   0.8469   2.3060   1.0270 -0.6603000E-01 1.331000 
1 1 1   14   20   27 o   3.8680   0.7383   3.1900   0.8368   4.5460   1.2170 -1.357000 1.477000 
1 1 1   14   20   28 o   2.9540   0.7144   2.1740   0.8034   3.7350   1.1820 -1.561000 1.429000 
1 1 1   14   20   29 o   4.1810   0.6626   2.4330   0.8662   5.9300   1.0030 -3.497000 1.325000 
1 1 1   14   20   30 o   3.0480   0.7378   2.3660   0.8662   3.7310   1.1950 -1.365000 1.476000 
1 1 1   14   20   31 o   2.3330   0.6683   2.5330   0.8836   2.1320   1.0030 0.4006000 1.337000 
1 1 1   14   20   32 f   2.7260   0.7126   1.9690   0.7868   3.4840   1.1880 -1.515000 1.425000 
1 1 1   14   20   33 o   2.7980   0.7197   2.2300   0.8239   3.3660   1.1800 -1.136000 1.439000 
1 1 1   14   20   34 o   2.2870   0.6718   2.2010   0.8101   2.3720   1.0720 -0.1711000 1.344000 
1 1 1   14   20   35 f   2.2520   0.8198   2.2520   0.8198  ?   ?       ?      ? 
1 1 1   14   20   36 o   2.1980   0.8147   2.1980   0.8147  ?   ?       ?      ? 
1 1 1   14   20   37 o   1.6410   0.7266   1.6410   0.7266  ?   ?       ?      ? 
1 1 1   14   20   38 o   2.1250   0.6423   2.0090   0.8006   2.2400   1.0050 -0.2307000 1.285000 
1 1 1   14   20   39 o   2.5210   0.6898   1.8480   0.7675   3.1930   1.1460 -1.346000 1.380000 
1 1 1   14   20   40 o   4.9450   0.5976   3.8170   0.7405   6.0740   0.9382 -2.257000 1.195000 
1 1 1   14   20   41 o   2.1740   0.6627   1.9760   0.8322   2.3720   1.0320 -0.3960000 1.325000 
1 1 1   14   20   42 o   2.6610   0.7052   2.5070   0.8691   2.8140   1.1110 -0.3068000 1.410000 
1 1 1   14   20   43 o   2.8430   0.7102   2.7070   0.8758   2.9800   1.1180 -0.2726000 1.420000 
1 1 1   14   20   44 o   2.7050   0.7119   1.5930   0.7284   3.8160   1.2230 -2.222000 1.424000 
1 1 1   14   20   45 o   2.0710   0.6368   1.1870   0.5906   2.9550   1.1280 -1.768000 1.274000 
1 1 1   14   20   46 o   2.2470   0.6668   1.9590   0.8059   2.5360   1.0630 -0.5776000 1.334000 
1 1 1   14   20   47 o   3.3410   0.6844   3.5240   0.7585   3.1580   1.1390 0.3660000 1.369000 
1 1 1   14   20   48 o   2.8060   0.7016   2.0370   0.8364   3.5760   1.1270 -1.539000 1.403000 
1 1 1   14   20   49 o   4.0540   0.6985   3.6110   0.7833   4.4960   1.1570 -0.8845000 1.397000 
1 1 1   14   20   50 o   2.9490   0.6910   2.8750   0.7689   3.0240   1.1480 -0.1486000 1.382000 
1 1 1   14   20   51 o   2.7320   0.6013   2.9830   0.7322   2.4810   0.9541 0.5018000 1.203000 
1 1 1   14   20   52 f   2.8990   0.5498   1.4920   0.6828   4.3070   0.8619 -2.815000 1.100000 
1 1 1   14   20   53 o   1.7950   0.5671   1.4710   0.6759   2.1190   0.9107 -0.6479000 1.134000 
1 1 1   14   20   54 o   1.9580   0.5864   1.7900   0.7302   2.1270   0.9178 -0.3373000 1.173000 
1 1 1   14   20   55 o   3.6460   0.5828   3.7620   0.6164   3.5290   0.9893 0.2328000 1.166000 
1 1 1   14   20   56 o   2.5800   0.6195   2.7500   0.7861   2.4100   0.9577 0.3405000 1.239000 
1 1 1   14   20   57 o   2.7660   0.6371   2.1400   0.7948   3.3930   0.9959 -1.254000 1.274000 
1 1 1   14   20   58 o   2.2490   0.6151   1.8820   0.7427   2.6160   0.9806 -0.7342000 1.230000 
1 1 1   14   20   59 o   2.2090   0.5947   2.3090   0.7861   2.1090   0.8927 0.1997000 1.189000 
1 1 1   14   20   60 o   2.1500   0.6201   1.8740   0.7878   2.4270   0.9579 -0.5538000 1.240000 
1 1 1   14   20   61 o   1.7300   0.5529   1.6710   0.7396   1.7880   0.8221 -0.1173000 1.106000 
1 1 1   14   20   62 o   1.7910   0.5424   2.0870   0.8076   1.4940   0.7241 0.5937000 1.085000 
1 1 1   14   20   63 o   2.2500   0.6091   2.0700   0.7707   2.4300   0.9433 -0.3595000 1.218000 
1 1 1   14   20   64 o   2.0970   0.5926   1.9950   0.7691   2.1990   0.9018 -0.2049000 1.185000 
1 1 1   14   20   65 o   2.3830   0.6672   2.2880   0.7934   2.4780   1.0730 -0.1892000 1.334000 
1 1 1   14   20   66 o   2.7750   0.6704   1.7680   0.7402   3.7810   1.1180 -2.013000 1.341000 
1 1 1   14   20   67 o   2.2920   0.6787   1.7470   0.7303   2.8360   1.1440 -1.089000 1.357000 
1 1 1   14   20   68 o   1.7960   0.5416   1.1340   0.5537   2.4590   0.9311 -1.325000 1.083000 
1 1 1   14   20   69 o   2.1940   0.6827   1.4500   0.7042   2.9370   1.1700 -1.487000 1.365000 
1 1 1   14   22    0 o   2.3540   0.9386   2.3540   0.9386   2.3540   0.9386 0.000000 0.000000 
1 1 1   14   22    1 o   1.9070   0.5929   2.1650   0.9017   1.6490   0.7700 0.5153000 1.186000 
1 1 1   14   22    2 o   3.2180   0.6730   3.4810   0.9185   2.9550   0.9839 0.5263000 1.346000 
1 1 1   14   22    3 o   2.4210   0.6434   2.8860   0.9547   1.9560   0.8629 0.9301000 1.287000 
1 1 1   14   22    4 f   2.9500   0.6496   3.5330   0.9029   2.3670   0.9341 1.166000 1.299000 
1 1 1   14   22    5 o   3.6660   0.6201   3.3490   0.9225   3.9820   0.8290 -0.6329000 1.240000 
1 1 1   14   22    6 o   3.9110   0.5957   3.9930   0.8270   3.8280   0.8576 0.1647000 1.191000 
1 1 1   14   22    7 o   3.2630   0.6562   3.7440   0.8618   2.7810   0.9899 0.9631000 1.312000 
1 1 1   14   22    8 o   2.1570   0.6200   2.4330   0.9101   1.8800   0.8421 0.5530000 1.240000 
1 1 1   14   22    9 o   2.4530   0.6117   1.8280   0.7855   3.0770   0.9380 -1.249000 1.223000 
1 1 1   14   22   10 o   3.5620   0.6239   3.4120   0.7992   3.7120   0.9583 -0.2998000 1.248000 
1 1 1   14   22   11 o   2.0920   0.6123   1.6730   0.7514   2.5100   0.9669 -0.8373000 1.225000 
1 1 1   14   22   12 o   2.1460   0.5779   2.6170   0.8583   1.6740   0.7742 0.9433000 1.156000 
1 1 1   14   22   13 o   2.1010   0.6107   1.8960   0.8008   2.3070   0.9223 -0.4112000 1.221000 
1 1 1   14   22   14 o   2.8430   0.6344   2.9960   0.8193   2.6900   0.9687 0.3061000 1.269000 
1 1 1   14   22   15 o   2.0980   0.5964   1.6880   0.7492   2.5090   0.9281 -0.8203000 1.193000 
1 1 1   14   22   16 o   2.3660   0.6580   2.0460   0.8858   2.6870   0.9733 -0.6413000 1.316000 
1 1 1   14   22   17 o   2.5260   0.6551   2.1500   0.8938   2.9020   0.9581 -0.7527000 1.310000 
1 1 1   14   22   18 o   2.7590   0.6821   2.5250   0.9587   2.9940   0.9706 -0.4690000 1.364000 
1 1 1   14   22   19 o   1.7990   0.6037   2.0700   0.9634   1.5270   0.7276 0.5426000 1.207000 
1 1 1   14   22   21 o   2.8800   0.7459   2.0790   0.9438   3.6810   1.1550 -1.602000 1.492000 
1 1 1   14   22   22 o   3.1390   0.6416   3.1260   0.8868   3.1520   0.9276 -0.2599000E-01 1.283000 
1 1 1   14   22   23 o   2.8760   0.6039   2.7590   0.8048   2.9930   0.9007 -0.2339000 1.208000 
1 1 1   14   22   24 o   4.0760   0.6564   3.8900   0.6789   4.2620   1.1240 -0.3718000 1.313000 
1 1 1   14   22   25 o   3.3040   0.7056   2.2850   0.8371   4.3220   1.1360 -2.037000 1.411000 
1 1 1   14   22   26 o   1.9160   0.8021   1.9160   0.8021  ?   ?       ?      ? 
1 1 1   14   22   27 o   2.4250   0.8292   2.4250   0.8292  ?   ?       ?      ? 
1 1 1   14   22   28 o   2.0530   0.7934   2.0530   0.7934  ?   ?       ?      ? 
1 1 1   14   22   29 o   2.6530   0.6958   2.3160   0.8326   2.9900   1.1150 -0.6744000 1.392000 
1 1 1   14   22   30 o   2.4020   0.6957   1.7910   0.7647   3.0130   1.1630 -1.222000 1.391000 
1 1 1   14   22   31 o   1.9350   0.6098   1.6680   0.7336   2.2020   0.9744 -0.5338000 1.220000 
1 1 1   14   22   32 o   2.7390   0.6842   2.5900   0.8282   2.8870   1.0890 -0.2971000 1.368000 
1 1 1   14   22   33 o   2.6730   0.7141   2.2180   0.8246   3.1280   1.1660 -0.9102000 1.428000 
1 1 1   14   22   34 o   2.7150   0.6799   2.0700   0.7808   3.3600   1.1130 -1.290000 1.360000 
1 1 1   14   22   35 o   4.5840   0.5594   3.3350   0.7561   5.8320   0.8246 -2.497000 1.119000 
1 1 1   14   22   36 o   4.8930   0.5840   3.9490   0.6782   5.8370   0.9510 -1.887000 1.168000 
1 1 1   14   22   37 o   2.7800   0.6492   3.0230   0.7602   2.5370   1.0520 0.4858000 1.298000 
1 1 1   14   22   38 o   2.3710   0.6683   1.7600   0.7469   2.9820   1.1080 -1.221000 1.337000 
1 1 1   14   22   39 o   2.4870   0.6986   2.1600   0.8120   2.8150   1.1370 -0.6559000 1.397000 
1 1 1   14   22   40 o   2.6430   0.6840   2.3030   0.8118   2.9820   1.1010 -0.6786000 1.368000 
1 1 1   14   22   41 o   2.3810   0.6577   2.2450   0.8110   2.5170   1.0360 -0.2720000 1.315000 
1 1 1   14   22   42 o   2.9230   0.6773   2.8640   0.8035   2.9820   1.0910 -0.1171000 1.355000 
1 1 1   14   22   43 o   2.5750   0.6822   2.3180   0.8233   2.8330   1.0880 -0.5153000 1.364000 
1 1 1   14   22   44 o   3.4200   0.6651   2.4230   0.8017   4.4170   1.0610 -1.995000 1.330000 
1 1 1   14   22   45 o   2.6640   0.6819   2.1730   0.7917   3.1550   1.1110 -0.9821000 1.364000 
1 1 1   14   22   46 o   3.2500   0.6759   3.0210   0.7789   3.4790   1.1050 -0.4583000 1.352000 
1 1 1   14   22   47 o   2.7600   0.6999   2.6780   0.8221   2.8430   1.1330 -0.1654000 1.400000 
1 1 1   14   22   48 o   2.2490   0.6500   1.7470   0.7405   2.7510   1.0690 -1.004000 1.300000 
1 1 1   14   22   49 o   2.4020   0.6460   1.4510   0.6659   3.3540   1.1070 -1.904000 1.292000 
1 1 1   14   22   50 o   2.3490   0.6417   1.3650   0.6406   3.3340   1.1120 -1.969000 1.283000 
1 1 1   14   22   51 o   2.9750   0.6811   2.2840   0.7961   3.6660   1.1050 -1.382000 1.362000 
1 1 1   14   22   52 o   2.3890   0.6823   2.1340   0.7993   2.6440   1.1060 -0.5096000 1.365000 
1 1 1   14   22   53 o   2.6980   0.6387   2.5780   0.8443   2.8180   0.9585 -0.2405000 1.277000 
1 1 1   14   22   54 o   2.3330   0.5923   1.4420   0.6827   3.2230   0.9679 -1.781000 1.185000 
1 1 1   14   22   55 o   2.4330   0.5764   1.3650   0.6513   3.5020   0.9512 -2.137000 1.153000 
1 1 1   14   22   56 o   2.8450   0.5845   3.3270   0.7110   2.3630   0.9280 0.9638000 1.169000 
1 1 1   14   22   57 o   2.9450   0.6268   2.4460   0.8266   3.4440   0.9424 -0.9977000 1.254000 
1 1 1   14   22   58 o   2.0580   0.6420   1.8030   0.7428   2.3130   1.0470 -0.5100000 1.284000 
1 1 1   14   22   59 o   2.5900   0.7098   2.2610   0.8058   2.9190   1.1690 -0.6580000 1.420000 
1 1 1   14   24    0 o   1.7560   0.7932   1.7560   0.7932   1.7560   0.7932 0.000000 0.000000 
1 1 1   14   24    1 o   1.6080   0.5278   1.5350   0.7181   1.6820   0.7737 -0.1469000 1.056000 
1 1 1   14   24    2 f   2.0220   0.5904   1.5880   0.7447   2.4560   0.9163 -0.8671000 1.181000 
1 1 1   14   24    3 o   1.8940   0.5819   2.0110   0.8561   1.7770   0.7884 0.2342000 1.164000 
1 1 1   14   24    4 o   2.2160   0.6262   2.4000   0.9093   2.0320   0.8612 0.3680000 1.252000 
1 1 1   14   24    5 o   2.0570   0.6093   2.2100   0.8877   1.9040   0.8350 0.3054000 1.219000 
1 1 1   14   24    6 o   2.0260   0.5872   2.0290   0.8157   2.0240   0.8449 0.5799000E-02 1.174000 
1 1 1   14   24    7 o   2.2550   0.6170   2.7370   0.9383   1.7740   0.8014 0.9633000 1.234000 
1 1 1   14   24    8 o   2.6940   0.6583   2.8120   0.9323   2.5750   0.9297 0.2366000 1.317000 
1 1 1   14   24    9 o   2.5310   0.6400   2.4980   0.9080   2.5630   0.9022 -0.6518000E-01 1.280000 
1 1 1   14   24   10 o   2.3950   0.6154   2.5570   0.8473   2.2320   0.8928 0.3257000 1.231000 
1 1 1   14   24   11 o   2.7610   0.5941   2.0960   0.8176   3.4260   0.8623 -1.330000 1.188000 
1 1 1   14   24   12 o   1.4790   0.4956   1.2420   0.6060   1.7160   0.7843 -0.4740000 0.9911000 
1 1 1   14   24   13 o   1.8640   0.5496   2.1950   0.8269   1.5340   0.7243 0.6608000 1.099000 
1 1 1   14   24   14 o   1.7250   0.5784   1.4710   0.7118   1.9790   0.9119 -0.5079000 1.157000 
1 1 1   14   24   15 o   2.3240   0.6802   1.8980   0.8403   2.7500   1.0700 -0.8530000 1.360000 
1 1 1   14   24   16 o   1.4280   0.6690   1.4280   0.6690  ?   ?       ?      ? 
1 1 1   14   24   17 o   1.7510   0.7485   1.7510   0.7485  ?   ?       ?      ? 
1 1 1   14   24   18 o   2.1060   0.5434   2.6510   0.8072   1.5610   0.7277 1.090000 1.087000 
1 1 1   14   24   19 o   2.5620   0.6183   2.1390   0.8137   2.9850   0.9312 -0.8459000 1.237000 
1 1 1   14   24   20 o   1.8670   0.5529   2.1150   0.8142   1.6190   0.7483 0.4952000 1.106000 
1 1 1   14   24   21 o   2.0130   0.5823   1.7140   0.7368   2.3130   0.9019 -0.5990000 1.165000 
1 1 1   14   24   22 o   1.5680   0.5256   1.3880   0.6522   1.7490   0.8243 -0.3610000 1.051000 
1 1 1   14   24   23 o   3.6370   0.6344   2.4340   0.8144   4.8400   0.9729 -2.406000 1.269000 
1 1 1   14   24   24 o   2.4290   0.6452   2.1910   0.7945   2.6680   1.0170 -0.4769000 1.290000 
1 1 1   14   24   25 o   2.2100   0.6316   1.7470   0.7462   2.6720   1.0190 -0.9244000 1.263000 
1 1 1   14   24   26 o   2.5280   0.6310   2.8200   0.7844   2.2360   0.9887 0.5838000 1.262000 
1 1 1   14   24   27 o   2.1320   0.6353   1.6600   0.7250   2.6040   1.0430 -0.9438000 1.271000 
1 1 1   14   24   28 o   2.9470   0.6947   2.1780   0.8069   3.7160   1.1310 -1.537000 1.389000 
1 1 1   14   24   29 o   2.2950   0.6465   1.7280   0.7327   2.8630   1.0650 -1.135000 1.293000 
1 1 1   14   24   30 o   3.1080   0.6616   2.7640   0.8005   3.4510   1.0530 -0.6867000 1.323000 
1 1 1   14   24   31 o   2.3330   0.6522   2.3360   0.8243   2.3310   1.0110 0.5955000E-02 1.304000 
1 1 1   14   24   32 o   4.1860   0.5711   3.2800   0.7562   5.0930   0.8560 -1.813000 1.142000 
1 1 1   14   24   33 o   1.9640   0.6025   1.5580   0.7082   2.3690   0.9750 -0.8109000 1.205000 
1 1 1   14   24   34 o   2.7040   0.6597   2.6390   0.8187   2.7700   1.0350 -0.1312000 1.319000 
1 1 1   14   24   35 o   2.7410   0.6288   3.1250   0.7745   2.3570   0.9908 0.7686000 1.258000 
1 1 1   14   24   36 o   2.0080   0.6057   1.6050   0.7118   2.4120   0.9801 -0.8067000 1.211000 
1 1 1   14   24   37 o   2.0050   0.6020   1.3010   0.6194   2.7090   1.0330 -1.408000 1.204000 
1 1 1   14   24   38 o   2.3510   0.6419   2.3170   0.8188   2.3840   0.9889 -0.6728000E-01 1.284000 
1 1 1   14   24   39 o   2.5420   0.6613   1.9250   0.7836   3.1600   1.0650 -1.234000 1.323000 
1 1 1   14   24   40 o   3.2930   0.6947   2.4350   0.8332   4.1510   1.1120 -1.716000 1.389000 
1 1 1   14   24   41 f   2.5540   0.6661   2.3910   0.8238   2.7160   1.0470 -0.3246000 1.332000 
1 1 1   14   24   42 o   2.2810   0.6430   1.5970   0.7239   2.9650   1.0630 -1.368000 1.286000 
1 1 1   14   24   43 o   1.8720   0.5933   1.6540   0.7319   2.0900   0.9340 -0.4361000 1.187000 
1 1 1   14   24   44 o   2.3640   0.6862   1.8040   0.7865   2.9240   1.1250 -1.120000 1.372000 
1 1 1   14   24   45 o   2.2460   0.6552   1.8070   0.7951   2.6850   1.0420 -0.8778000 1.310000 
1 1 1   14   24   46 o   2.2000   0.6529   2.0270   0.8434   2.3740   0.9968 -0.3470000 1.306000 
1 1 1   14   26    0 o   2.7660   1.0950   2.7660   1.0950   2.7660   1.0950 0.000000 0.000000 
1 1 1   14   26    1 o   2.7800   0.7358   3.4750   1.1260   2.0840   0.9477 1.391000 1.472000 
1 1 1   14   26    2 o   2.3530   0.6854   1.8390   0.8224   2.8680   1.0970 -1.029000 1.371000 
1 1 1   14   26    3 o   2.1030   0.6164   1.9590   0.8442   2.2480   0.8984 -0.2895000 1.233000 
1 1 1   14   26    4 o   2.0360   0.5975   1.7180   0.7717   2.3530   0.9123 -0.6360000 1.195000 
1 1 1   14   26    5 o   1.9780   0.5920   1.7220   0.7762   2.2350   0.8941 -0.5138000 1.184000 
1 1 1   14   26    6 o   1.7880   0.5616   1.4840   0.7065   2.0920   0.8730 -0.6076000 1.123000 
1 1 1   14   26    7 o   2.2920   0.6457   1.7580   0.7814   2.8260   1.0280 -1.068000 1.291000 
1 1 1   14   26    8 o   2.8120   0.6996   1.9750   0.8527   3.6490   1.1090 -1.674000 1.399000 
1 1 1   14   26    9 o   2.5390   0.6437   2.8550   0.8685   2.2240   0.9502 0.6313000 1.287000 
1 1 1   14   26   10 o   2.8180   0.7256   3.1980   1.0260   2.4370   1.0270 0.7611000 1.451000 
1 1 1   14   26   11 o   1.9910   0.6114   1.8020   0.7854   2.1800   0.9372 -0.3779000 1.223000 
1 1 1   14   26   12 o   2.0180   0.6271   1.4330   0.6742   2.6030   1.0580 -1.170000 1.254000 
1 1 1   14   26   13 o   2.2750   0.6054   2.0360   0.8089   2.5140   0.9009 -0.4779000 1.211000 
1 1 1   14   26   14 o   2.0170   0.5565   1.3040   0.6272   2.7300   0.9194 -1.426000 1.113000 
1 1 1   14   26   15 o   1.8840   0.5587   2.0860   0.8174   1.6810   0.7619 0.4058000 1.117000 
1 1 1   14   26   16 o   1.5410   0.5100   1.4580   0.6834   1.6240   0.7572 -0.1657000 1.020000 
1 1 1   14   26   17 o   2.5060   0.6161   2.3330   0.8430   2.6800   0.8988 -0.3466000 1.232000 
1 1 1   14   26   18 o   1.9870   0.5733   2.1940   0.8208   1.7790   0.8005 0.4147000 1.147000 
1 1 1   14   26   19 o   1.7010   0.5351   1.6720   0.7391   1.7310   0.7739 -0.5882000E-01 1.070000 
1 1 1   14   26   20 o   2.6660   0.5490   3.6100   0.7169   1.7220   0.8316 1.888000 1.098000 
1 1 1   14   26   21 o   2.0960   0.6153   2.0600   0.8027   2.1310   0.9329 -0.7081000E-01 1.231000 
1 1 1   14   26   22 o   1.8650   0.6019   1.6090   0.7316   2.1210   0.9559 -0.5119000 1.204000 
1 1 1   14   26   23 o   1.8250   0.5785   1.2900   0.6242   2.3590   0.9741 -1.069000 1.157000 
1 1 1   14   26   24 f   2.5470   0.6759   2.3900   0.8904   2.7040   1.0170 -0.3135000 1.352000 
1 1 1   14   26   25 f   2.2780   0.6736   2.0560   0.8556   2.5000   1.0400 -0.4437000 1.347000 
1 1 1   14   26   26 o   2.8530   0.6139   3.7660   0.8480   1.9400   0.8879 1.826000 1.228000 
1 1 1   14   26   27 o   1.9050   0.8350   1.9050   0.8350  ?   ?       ?      ? 
1 1 1   15    1    0 o   11.760   0.1966   11.760   0.1966   11.760   0.1966 0.000000 0.000000 
1 1 1   15    1    1 o   9.5620   0.1094   9.5080   0.1579   9.6150   0.1514 -0.1077000 0.2188000 
1 1 1   15    1    2 o   2.8510   0.2429   3.2390   0.3027   2.4620   0.3799 0.7766000 0.4857000 
1 1 1   15    1    3 o   3.9100   0.1781   4.0970   0.2479   3.7230   0.2557 0.3741000 0.3561000 
1 1 1   15    1    4 o   4.8610   0.1492   5.0560   0.2111   4.6660   0.2109 0.3901000 0.2984000 
1 1 1   15    1    5 o   4.5470   0.1579   4.6410   0.2250   4.4530   0.2215 0.1872000 0.3157000 
1 1 1   15    1    6 o   5.6010   0.1329   5.6640   0.1853   5.5370   0.1905 0.1279000 0.2658000 
1 1 1   15    1    7 o   4.8130   0.1561   4.8380   0.2317   4.7880   0.2093 0.5029000E-01 0.3123000 
1 1 1   15    1    8 o   11.780   0.1106   11.510   0.1602   12.050   0.1524 -0.5383000 0.2211000 
1 1 1   15    1    9 o   9.6840   0.1230   9.8100   0.1659   9.5580   0.1818 0.2523000 0.2461000 
1 1 1   15    1   10 o   7.5390   0.1321   7.6340   0.1791   7.4450   0.1943 0.1896000 0.2643000 
1 1 1   15    1   11 o   6.7810   0.1529   6.8170   0.2531   6.7450   0.1717 0.7199000E-01 0.3058000 
1 1 1   15    1   12 o   1.1800   0.3662   1.3100   0.5740   1.0490   0.4548 0.2608000 0.7323000 
1 1 1   15    1   13 o   4.6720   0.1750   4.4040   0.2779   4.9400   0.2127 -0.5355000 0.3500000 
1 1 1   15    1   14 o   9.7390   0.1229   9.6540   0.1955   9.8240   0.1491 -0.1700000 0.2459000 
1 1 1   15    1   15 o   5.2530   0.1599   5.3830   0.2536   5.1240   0.1947 0.2592000 0.3197000 
1 1 1   15    1   16 o   5.9940   0.1467   5.9270   0.2158   6.0610   0.1989 -0.1339000 0.2935000 
1 1 1   15    1   17 o   1.4420   0.4245   1.2190   0.5169   1.6660   0.6735 -0.4467000 0.8490000 
1 1 1   15    1   18 o   5.7550   0.1759   5.7410   0.2174   5.7690   0.2765 -0.2853000E-01 0.3517000 
1 1 1   15    1   19 o   7.5080   0.1484   7.7320   0.2454   7.2840   0.1670 0.4478000 0.2968000 
1 1 1   15    1   20 o   14.050   0.1310   14.130   0.2136   13.980   0.1517 0.1445000 0.2620000 
1 1 1   15    1   21 o   1.4020   0.3991   1.6600   0.6430   1.1450   0.4728 0.5150000 0.7981000 
1 1 1   15    1   22 o   7.6760   0.1464   7.9230   0.2434   7.4300   0.1628 0.4929000 0.2928000 
1 1 1   15    1   23 o   1.8870   0.3769   2.6190   0.5835   1.1550   0.4771 1.464000 0.7537000 
1 1 1   15    1   24 o   9.3200   0.1368   9.2280   0.2273   9.4110   0.1525 -0.1826000 0.2737000 
1 1 1   15    1   25 o   4.6200   0.3224   4.7200   0.6054   4.5210   0.2221 0.1986000 0.6449000 
1 1 1   15    1   26 o   6.1900   0.1725   5.9370   0.2975   6.4430   0.1747 -0.5068000 0.3451000 
1 1 1   15    1   27 o   2.1130   0.3750   1.6550   0.6487   2.5700   0.3766 -0.9150000 0.7501000 
1 1 1   15    1   28 o   2.9540   0.3289   2.8870   0.5690   3.0210   0.3299 -0.1337000 0.6577000 
1 1 1   15    1   29 o   5.9020   0.1854   5.7840   0.3191   6.0210   0.1890 -0.2372000 0.3709000 
1 1 1   15    1   30 o   9.7810   0.1278   9.6650   0.2014   9.8960   0.1573 -0.2316000 0.2556000 
1 1 1   15    1   31 o   10.610   0.1204   10.580   0.1974   10.650   0.1377 -0.7307000E-01 0.2407000 
1 1 1   15    1   32 o   2.9440   0.3198   2.5750   0.5790   3.3120   0.2715 -0.7365000 0.6395000 
1 1 1   15    1   33 o   9.7860   0.1375   9.4670   0.2090   10.110   0.1789 -0.6382000 0.2751000 
1 1 1   15    1   34 o   8.7010   0.1593   8.8080   0.2154   8.5950   0.2347 0.2133000 0.3186000 
1 1 1   15    1   35 o   2.1120   0.4044   1.6000   0.6277   2.6240   0.5100 -1.024000 0.8088000 
1 1 1   15    1   36 o   10.190   0.1349   9.9620   0.2042   10.410   0.1764 -0.4519000 0.2698000 
1 1 1   15    1   37 f   10.530   0.1452   10.610   0.2017   10.460   0.2089 0.1513000 0.2904000 
1 1 1   15    1   38 o   7.7300   0.1983   7.5020   0.3247   7.9580   0.2277 -0.4559000 0.3966000 
1 1 1   15    1   39 o   19.030   0.1656   18.970   0.2507   19.090   0.2163 -0.1166000 0.3311000 
1 1 1   15    1   40 o   6.3560   0.2223   5.7480   0.3996   6.9630   0.1951 -1.215000 0.4447000 
1 1 1   15    1   41 o   15.090   0.1260   14.870   0.1910   15.310   0.1644 -0.4431000 0.2520000 
1 1 1   15    1   42 o   11.000   0.1501   11.060   0.2361   10.940   0.1853 0.1261000 0.3002000 
1 1 1   15    1   43 o   8.1820   0.1710   8.3090   0.2642   8.0540   0.2171 0.2549000 0.3419000 
1 1 1   15    1   44 o   10.150   0.1505   9.9660   0.2452   10.340   0.1747 -0.3728000 0.3011000 
1 1 1   15    1   45 o   7.9880   0.2028   8.2140   0.3689   7.7620   0.1687 0.4518000 0.4056000 
1 1 1   15    1   46 o   3.5450   0.3360   3.3950   0.6111   3.6950   0.2794 -0.3007000 0.6720000 
1 1 1   15    1   47 o   9.3390   0.1324   9.3400   0.2103   9.3380   0.1610 0.1390000E-02 0.2649000 
1 1 1   15    1   48 o   2.3030   0.3961   2.0370   0.6540   2.5680   0.4472 -0.5311000 0.7923000 
1 1 1   15    1   49 o   9.2640   0.1422   9.2610   0.2212   9.2680   0.1786 -0.6615000E-02 0.2843000 
1 1 1   15    1   50 o   5.7170   0.1824   5.9450   0.2966   5.4880   0.2124 0.4572000 0.3649000 
1 1 1   15    1   51 o   8.9060   0.1404   8.9060   0.2283   8.9050   0.1634 0.1247000E-02 0.2808000 
1 1 1   15    1   52 o   3.1340   0.3124   2.9320   0.5167   3.3350   0.3513 -0.4033000 0.6248000 
1 1 1   15    1   53 o   4.5210   0.2998   4.2940   0.4079   4.7470   0.4394 -0.4537000 0.5995000 
1 1 1   15    1   54 o   2.1920   0.4205   2.5850   0.5946   1.7990   0.5948 0.7859000 0.8410000 
1 1 1   15    1   55 o   3.0190   0.4023   3.0240   0.6840   3.0150   0.4237 0.9683000E-02 0.8046000 
1 1 1   15    1   56 o   10.340   0.1527   10.460   0.2476   10.210   0.1788 0.2536000 0.3054000 
1 1 1   15    1   57 o   14.350   0.1457   14.090   0.2215   14.600   0.1895 -0.5117000 0.2915000 
1 1 1   15    1   58 o   2.9630   0.4277   3.2460   0.6507   2.6810   0.5553 0.5656000 0.8554000 
1 1 1   15    1   59 o   4.1290   0.2800   4.6460   0.3755   3.6120   0.4156 1.034000 0.5601000 
1 1 1   15    1   60 o   1.7180   0.4687   1.7320   0.6852   1.7050   0.6395 0.2703000E-01 0.9373000 
1 1 1   15    1   61 o   9.2580   0.1536   9.3180   0.2378   9.1990   0.1944 0.1194000 0.3071000 
1 1 1   15    1   62 o   1.7050   0.4643   2.0880   0.7232   1.3210   0.5824 0.7670000 0.9286000 
1 1 1   15    1   63 o   7.4030   0.1763   7.2980   0.2517   7.5080   0.2470 -0.2102000 0.3527000 
1 1 1   15    1   64 o   2.7920   0.4736   2.8730   0.6212   2.7100   0.7151 0.1638000 0.9472000 
1 1 1   15    1   65 o   5.8750   0.3111   5.6260   0.3564   6.1240   0.5100 -0.4989000 0.6222000 
1 1 1   15    1   66 o   5.2530   0.3064   5.3240   0.3678   5.1810   0.4901 0.1421000 0.6128000 
1 1 1   15    1   67 o   3.4230   0.4296   3.1370   0.5476   3.7100   0.6620 -0.5723000 0.8592000 
1 1 1   15    1   68 o   2.1380   0.4719   2.3640   0.6677   1.9110   0.6671 0.4531000 0.9439000 
1 1 1   15    1   69 o   3.5090   0.3876   3.3810   0.5928   3.6370   0.4996 -0.2557000 0.7752000 
1 1 1   15    1   70 o   3.0020   0.4496   2.4850   0.7268   3.5200   0.5296 -1.035000 0.8993000 
1 1 1   15    1   71 o   2.2610   0.4683   2.5280   0.6594   1.9940   0.6653 0.5344000 0.9367000 
1 1 1   15    1   72 o   3.0610   0.4035   2.9650   0.6164   3.1560   0.5208 -0.1906000 0.8069000 
1 1 1   15    1   73 o   1.6900   0.4080   1.0020   0.4927   2.3770   0.6505 -1.374000 0.8160000 
1 1 1   15    1   74 o   5.4300   0.2304   5.4030   0.3381   5.4580   0.3132 -0.5544000E-01 0.4608000 
1 1 1   15    1   75 o   4.9270   0.2503   4.8520   0.3641   5.0030   0.3437 -0.1510000 0.5007000 
1 1 1   15    1   76 o   1.2700   0.4076   1.4370   0.6246   1.1020   0.5237 0.3347000 0.8151000 
1 1 1   15    1   77 o   2.8640   0.4218   2.3970   0.6753   3.3320   0.5056 -0.9345000 0.8436000 
1 1 1   15    1   78 o   2.3150   0.4800   2.0460   0.7208   2.5840   0.6341 -0.5373000 0.9600000 
1 1 1   15    1   79 o   3.0500   0.4098   3.0790   0.6198   3.0220   0.5363 0.5704000E-01 0.8196000 
1 1 1   15    1   80 o   2.4910   0.4675   2.7570   0.6570   2.2260   0.6652 0.5317000 0.9349000 
1 1 1   15    1   81 f   3.9810   0.3193   3.9900   0.4761   3.9730   0.4255 0.1696000E-01 0.6385000 
1 1 1   15    1   82 o   2.2070   0.4838   2.5110   0.7004   1.9040   0.6677 0.6078000 0.9677000 
1 1 1   15    1   83 o   2.7870   0.4452   2.1090   0.7045   3.4640   0.5446 -1.356000 0.8904000 
1 1 1   15    1   84 o   2.0500   0.5003   2.3150   0.7125   1.7850   0.7027 0.5303000 1.001000 
1 1 1   15    1   85 o   1.8260   0.4815   2.1220   0.7032   1.5290   0.6581 0.5931000 0.9631000 
1 1 1   15    1   86 o   3.4010   0.3749   3.5490   0.5329   3.2540   0.5275 0.2944000 0.7499000 
1 1 1   15    1   87 o   4.6460   0.2761   4.5020   0.4201   4.7900   0.3585 -0.2878000 0.5523000 
1 1 1   15    1   88 o   2.8730   0.4996   2.6910   0.8332   3.0550   0.5514 -0.3646000 0.9992000 
1 1 1   15    1   89 o   1.7950   0.5892   2.2310   1.0100   1.3590   0.6066 0.8721000 1.178000 
1 1 1   15    1   90 o   2.2070   0.6505   2.7500   1.0950   1.6630   0.7026 1.087000 1.301000 
1 1 1   15    1   91 o   1.9630   0.4670   2.5460   0.7056   1.3800   0.6121 1.166000 0.9341000 
1 1 1   15    1   92 o   2.6020   0.4563   2.3310   0.7014   2.8720   0.5840 -0.5406000 0.9127000 
1 1 1   15    1   93 o   1.3560   0.4414   1.4480   0.6382   1.2650   0.6100 0.1826000 0.8828000 
1 1 1   15    1   94 o   2.5780   0.5571   2.2730   0.7381   2.8830   0.8348 -0.6095000 1.114000 
1 1 1   15    1   95 o   1.8430   0.5342   1.8220   0.7171   1.8630   0.7919 -0.4052000E-01 1.068000 
1 1 1   15    1   96 o   2.4850   0.4714   2.1140   0.7096   2.8570   0.6208 -0.7432000 0.9428000 
1 1 1   15    1   97 o   1.6950   0.4234   2.4180   0.6984   0.9718   0.4787 1.446000 0.8467000 
1 1 1   15    1   98 o   1.7610   0.4537   1.3190   0.6039   2.2040   0.6773 -0.8845000 0.9074000 
1 1 1   15    1   99 o   1.5740   0.4673   1.6740   0.6876   1.4750   0.6331 0.1992000 0.9347000 
1 1 1   15    1  100 o   1.5080   0.4557   1.4140   0.6301   1.6030   0.6585 -0.1887000 0.9114000 
1 1 1   15    3    0 o   5.8440   0.1956   5.8440   0.1956   5.8440   0.1956 0.000000 0.000000 
1 1 1   15    3    1 o   5.3740   0.1486   5.4470   0.2086   5.3010   0.2117 0.1458000 0.2972000 
1 1 1   15    3    2 o   8.8850   0.1141   8.8290   0.1644   8.9420   0.1581 -0.1131000 0.2281000 
1 1 1   15    3    3 o   15.920   0.1137   15.900   0.1617   15.950   0.1599 -0.5667000E-01 0.2274000 
1 1 1   15    3    4 o   7.9350   0.1255   7.8720   0.1723   7.9970   0.1825 -0.1252000 0.2510000 
1 1 1   15    3    5 o   6.6610   0.1368   6.6740   0.1848   6.6490   0.2019 0.2501000E-01 0.2737000 
1 1 1   15    3    6 o   3.8810   0.2170   3.5070   0.3406   4.2560   0.2689 -0.7491000 0.4340000 
1 1 1   15    3    7 o   3.6790   0.2080   3.7170   0.3167   3.6400   0.2696 0.7700000E-01 0.4159000 
1 1 1   15    3    8 o   6.6300   0.1356   6.5360   0.2083   6.7230   0.1735 -0.1871000 0.2711000 
1 1 1   15    3    9 o   10.060   0.1479   10.140   0.2548   9.9770   0.1504 0.1633000 0.2959000 
1 1 1   15    3   10 o   7.2070   0.1667   7.1900   0.2916   7.2240   0.1616 -0.3412000E-01 0.3334000 
1 1 1   15    3   11 o   5.8950   0.1926   5.8350   0.3408   5.9550   0.1794 -0.1201000 0.3852000 
1 1 1   15    3   12 o   4.8880   0.2021   4.7600   0.3511   5.0150   0.2002 -0.2554000 0.4042000 
1 1 1   15    3   13 o   9.5930   0.1463   9.6800   0.2519   9.5060   0.1490 0.1737000 0.2927000 
1 1 1   15    3   14 o   9.6040   0.1419   9.5620   0.1888   9.6460   0.2120 -0.8490000E-01 0.2839000 
1 1 1   15    3   15 o   13.120   0.1378   13.190   0.1852   13.060   0.2042 0.1305000 0.2757000 
1 1 1   15    3   16 o   11.870   0.1268   11.990   0.1867   11.750   0.1717 0.2417000 0.2536000 
1 1 1   15    3   17 o   14.840   0.1313   14.700   0.1897   14.970   0.1815 -0.2782000 0.2625000 
1 1 1   15    3   18 o   7.5690   0.1729   7.7930   0.2966   7.3440   0.1776 0.4487000 0.3457000 
1 1 1   15    3   19 o   11.910   0.1354   11.760   0.2290   12.060   0.1444 -0.3007000 0.2707000 
1 1 1   15    3   20 f   15.520   0.1379   15.460   0.2282   15.570   0.1550 -0.1112000 0.2758000 
1 1 1   15    3   21 o   8.7010   0.1452   8.9040   0.2515   8.4980   0.1453 0.4055000 0.2904000 
1 1 1   15    3   22 o   0.9565   0.3237   1.1150   0.5279   0.7983   0.3748 0.3164000 0.6475000 
1 1 1   15    3   23 o   2.6930   0.3333   2.8230   0.5904   2.5630   0.3093 0.2603000 0.6665000 
1 1 1   15    3   24 o   9.5160   0.1425   9.4250   0.2508   9.6080   0.1352 -0.1835000 0.2849000 
1 1 1   15    3   25 o   9.7090   0.1408   9.7260   0.2477   9.6910   0.1340 0.3540000E-01 0.2817000 
1 1 1   15    3   26 o   1.1040   0.3440   1.1350   0.5382   1.0740   0.4286 0.6150000E-01 0.6880000 
1 1 1   15    3   27 o   6.1120   0.1716   6.0310   0.3133   6.1930   0.1404 -0.1625000 0.3433000 
1 1 1   15    3   28 o   3.2900   0.3049   3.3660   0.5724   3.2140   0.2102 0.1518000 0.6098000 
1 1 1   15    3   29 o   6.5280   0.1512   6.7210   0.2731   6.3340   0.1299 0.3866000 0.3025000 
1 1 1   15    3   30 o   5.9360   0.1650   5.9170   0.3038   5.9550   0.1288 -0.3797000E-01 0.3300000 
1 1 1   15    3   31 o   8.8730   0.1307   8.8080   0.2376   8.9380   0.1089 -0.1299000 0.2614000 
1 1 1   15    3   32 f   12.170   0.1528   12.360   0.2110   11.970   0.2209 0.3958000 0.3055000 
1 1 1   15    3   33 o   8.3030   0.1789   8.5870   0.2450   8.0190   0.2607 0.5672000 0.3578000 
1 1 1   15    3   34 o   9.0620   0.1686   9.0740   0.2388   9.0500   0.2381 0.2398000E-01 0.3372000 
1 1 1   15    3   35 o   13.200   0.1887   13.230   0.2131   13.170   0.3114 0.5551000E-01 0.3773000 
1 1 1   15    3   36 o   6.0870   0.2688   6.1880   0.3053   5.9870   0.4424 0.2009000 0.5375000 
1 1 1   15    3   37 o   9.7050   0.2035   9.6270   0.2343   9.7830   0.3328 -0.1551000 0.4070000 
1 1 1   15    3   38 o   8.2790   0.2630   7.9030   0.3688   8.6560   0.3750 -0.7524000 0.5260000 
1 1 1   15    3   39 o   13.400   0.2150   13.500   0.2903   13.300   0.3172 0.1960000 0.4300000 
1 1 1   15    3   40 o   5.4540   0.4023   5.7820   0.7111   5.1260   0.3763 0.6564000 0.8046000 
1 1 1   15    3   41 o   6.5940   0.2328   6.7080   0.3574   6.4800   0.2985 0.2286000 0.4657000 
1 1 1   15    3   42 o   4.9870   0.3023   5.6270   0.4117   4.3470   0.4428 1.280000 0.6046000 
1 1 1   15    3   43 o   3.5340   0.4605   3.0030   0.6181   4.0650   0.6828 -1.063000 0.9210000 
1 1 1   15    3   44 o   8.8300   0.2270   8.9370   0.2530   8.7230   0.3771 0.2134000 0.4541000 
1 1 1   15    3   45 o   6.2630   0.2421   6.1820   0.3304   6.3450   0.3540 -0.1634000 0.4842000 
1 1 1   15    3   46 o   1.4230   0.4494   1.4810   0.6479   1.3640   0.6231 0.1169000 0.8989000 
1 1 1   15    3   47 o   12.920   0.1610   12.700   0.2217   13.140   0.2336 -0.4427000 0.3221000 
1 1 1   15    3   48 o   13.460   0.1604   13.570   0.2192   13.350   0.2342 0.2161000 0.3208000 
1 1 1   15    3   49 o   3.0090   0.5258   3.3190   0.7889   2.6990   0.6954 0.6201000 1.052000 
1 1 1   15    3   50 o   8.4080   0.2243   8.4540   0.3603   8.3620   0.2673 0.9187000E-01 0.4486000 
1 1 1   15    3   51 o   7.1320   0.1805   7.4040   0.3148   6.8590   0.1767 0.5450000 0.3610000 
1 1 1   15    3   52 o   4.3460   0.2158   4.9150   0.3299   3.7770   0.2783 1.139000 0.4316000 
1 1 1   15    3   53 f   2.9760   0.3171   3.3710   0.4828   2.5800   0.4114 0.7907000 0.6343000 
1 1 1   15    3   54 o   5.0190   0.2029   5.0730   0.3357   4.9650   0.2280 0.1081000 0.4058000 
1 1 1   15    3   55 o   8.9620   0.1351   9.0530   0.2144   8.8700   0.1645 0.1831000 0.2703000 
1 1 1   15    3   56 o   6.9930   0.1650   6.8980   0.2665   7.0870   0.1947 -0.1885000 0.3301000 
1 1 1   15    3   57 o   13.930   0.1250   14.230   0.1839   13.630   0.1695 0.5934000 0.2501000 
1 1 1   15    3   58 o   5.4790   0.2112   5.2340   0.3507   5.7240   0.2356 -0.4899000 0.4225000 
1 1 1   15    3   59 o   10.790   0.1476   10.950   0.2411   10.640   0.1703 0.3099000 0.2952000 
1 1 1   15    3   60 o   6.8470   0.1828   6.7490   0.2963   6.9450   0.2143 -0.1961000 0.3657000 
1 1 1   15    3   61 o   6.9520   0.1762   7.2310   0.2735   6.6730   0.2222 0.5575000 0.3524000 
1 1 1   15    3   62 o   4.0490   0.2871   4.5000   0.4203   3.5970   0.3913 0.9029000 0.5743000 
1 1 1   15    3   63 f   3.7640   0.3311   3.4260   0.5486   4.1020   0.3709 -0.6756000 0.6622000 
1 1 1   15    3   64 o   1.4140   0.4456   1.5610   0.6887   1.2660   0.5657 0.2948000 0.8913000 
1 1 1   15    3   65 o   1.4400   0.4503   1.7000   0.7255   1.1810   0.5334 0.5183000 0.9005000 
1 1 1   15    3   66 o   3.8740   0.3478   4.1570   0.5671   3.5910   0.4027 0.5658000 0.6955000 
1 1 1   15    3   67 f   4.9060   0.2897   4.8480   0.4910   4.9640   0.3076 -0.1153000 0.5794000 
1 1 1   15    3   68 o   4.8900   0.2737   4.9270   0.4426   4.8520   0.3221 0.7470000E-01 0.5474000 
1 1 1   15    3   69 o   2.4490   0.4697   1.9500   0.7407   2.9480   0.5779 -0.9985000 0.9395000 
1 1 1   15    3   70 o   1.4950   0.4503   1.6270   0.6728   1.3620   0.5987 0.2646000 0.9006000 
1 1 1   15    3   71 o   2.2190   0.5214   1.8630   0.7048   2.5750   0.7684 -0.7124000 1.043000 
1 1 1   15    3   72 o   5.2020   0.2859   5.4550   0.3541   4.9490   0.4489 0.5057000 0.5718000 
1 1 1   15    3   73 o   2.0540   0.4877   2.0140   0.7287   2.0950   0.6485 -0.8167000E-01 0.9755000 
1 1 1   15    3   74 o   10.090   0.1537   10.270   0.2342   9.9170   0.1992 0.3502000 0.3075000 
1 1 1   15    3   75 o   2.5400   0.4685   2.3890   0.7217   2.6900   0.5976 -0.3012000 0.9370000 
1 1 1   15    3   76 o   7.9570   0.1852   8.0800   0.2763   7.8340   0.2468 0.2461000 0.3704000 
1 1 1   15    3   77 o   1.9290   0.4983   1.9890   0.7242   1.8680   0.6846 0.1206000 0.9966000 
1 1 1   15    3   78 o   3.9850   0.3361   4.4880   0.4285   3.4820   0.5180 1.006000 0.6723000 
1 1 1   15    3   79 o   1.8920   0.4824   2.0920   0.7248   1.6930   0.6369 0.3986000 0.9649000 
1 1 1   15    3   80 o   2.3110   0.4927   2.2090   0.7392   2.4120   0.6517 -0.2028000 0.9854000 
1 1 1   15    3   81 o   3.4900   0.4309   3.3120   0.7474   3.6670   0.4289 -0.3551000 0.8617000 
1 1 1   15    3   82 o   1.5750   0.4760   1.8420   0.7543   1.3080   0.5807 0.5346000 0.9520000 
1 1 1   15    3   83 f   2.6940   0.4801   2.1880   0.8129   3.2000   0.5112 -1.012000 0.9603000 
1 1 1   15    3   84 o   2.7280   0.4505   2.3200   0.7323   3.1360   0.5249 -0.8161000 0.9010000 
1 1 1   15    3   85 o   1.8400   0.4881   1.9750   0.7292   1.7050   0.6491 0.2702000 0.9762000 
1 1 1   15    3   86 o   2.2270   0.4811   2.0000   0.7247   2.4530   0.6330 -0.4535000 0.9622000 
1 1 1   15    3   87 o   1.6100   0.4660   1.7100   0.6872   1.5100   0.6295 0.1998000 0.9319000 
1 1 1   15    3   88 o   2.6950   0.4572   2.8270   0.6470   2.5620   0.6463 0.2648000 0.9145000 
1 1 1   15    3   89 o   2.7810   0.4653   2.4430   0.7378   3.1190   0.5673 -0.6757000 0.9307000 
1 1 1   15    3   90 f   2.6200   0.4928   2.4440   0.7384   2.7970   0.6527 -0.3534000 0.9855000 
1 1 1   15    3   91 f   2.6620   0.4659   2.6290   0.6896   2.6940   0.6268 -0.6500000E-01 0.9319000 
1 1 1   15    3   92 o   2.2640   0.4912   1.8570   0.7505   2.6720   0.6339 -0.8147000 0.9824000 
1 1 1   15    3   93 o   4.6880   0.3513   5.1670   0.5333   4.2090   0.4573 0.9585000 0.7025000 
1 1 1   15    3   94 o   1.8370   0.5187   2.4150   0.8528   1.2580   0.5908 1.157000 1.037000 
1 1 1   15    3   95 o   3.6960   0.3539   3.7020   0.5146   3.6890   0.4861 0.1271000E-01 0.7079000 
1 1 1   15    3   96 o   2.0480   0.4926   2.4570   0.7254   1.6390   0.6666 0.8182000 0.9852000 
1 1 1   15    3   97 o   2.2240   0.4472   3.0770   0.6208   1.3700   0.6438 1.706000 0.8943000 
1 1 1   15    3   98 o   3.7250   0.4210   3.3850   0.5784   4.0650   0.6119 -0.6808000 0.8420000 
1 1 1   15    3   99 o   2.4110   0.4909   2.5510   0.7010   2.2700   0.6875 0.2803000 0.9818000 
1 1 1   15    3  100 o   3.0530   0.6478  ?   ?    3.0530   0.6478      ?      ? 
1 1 1   15    5    0 o   2.2020   0.4850   2.2020   0.4850   2.2020   0.4850 0.000000 0.000000 
1 1 1   15    5    1 o   11.460   0.1208   11.420   0.1730   11.500   0.1688 -0.8131000E-01 0.2417000 
1 1 1   15    5    2 o   14.870   0.1268   15.000   0.1807   14.740   0.1780 0.2512000 0.2536000 
1 1 1   15    5    3 o   3.6240   0.2146   3.7140   0.3008   3.5350   0.3061 0.1792000 0.4292000 
1 1 1   15    5    4 o   8.8940   0.1231   8.8920   0.1731   8.8970   0.1752 -0.5537000E-02 0.2463000 
1 1 1   15    5    5 o   4.2780   0.1841   4.1070   0.2656   4.4480   0.2551 -0.3408000 0.3683000 
1 1 1   15    5    6 o   3.8370   0.1917   3.8270   0.2715   3.8460   0.2707 -0.1856000E-01 0.3834000 
1 1 1   15    5    7 o   3.8800   0.1965   3.7890   0.2937   3.9700   0.2612 -0.1814000 0.3930000 
1 1 1   15    5    8 o   5.6860   0.1447   5.7740   0.2058   5.5990   0.2036 0.1751000 0.2895000 
1 1 1   15    5    9 o   3.1360   0.2323   3.1950   0.3295   3.0770   0.3275 0.1180000 0.4646000 
1 1 1   15    5   10 o   5.1900   0.2114   5.3060   0.3594   5.0750   0.2228 0.2307000 0.4228000 
1 1 1   15    5   11 o   12.850   0.1533  ?   ?    12.850   0.1533      ?      ? 
1 1 1   15    5   12 o   5.0810   0.1710   5.1070   0.2677   5.0550   0.2129 0.5128000E-01 0.3421000 
1 1 1   15    5   13 o   5.3070   0.1495   5.1710   0.2166   5.4440   0.2060 -0.2731000 0.2989000 
1 1 1   15    5   14 o   4.5970   0.2025   4.5310   0.2348   4.6630   0.3299 -0.1317000 0.4049000 
1 1 1   15    5   15 o   17.770   0.2025   17.200   0.1887   18.340   0.3584 -1.137000 0.4050000 
1 1 1   15    5   16 o   5.5840   0.1603   5.5320   0.2016   5.6350   0.2494 -0.1034000 0.3207000 
1 1 1   15    5   17 o   13.220   0.1273   13.140   0.1690   13.300   0.1905 -0.1639000 0.2547000 
1 1 1   15    5   18 o   6.9720   0.1277   6.8880   0.1850   7.0560   0.1760 -0.1684000 0.2554000 
1 1 1   15    5   19 f   8.9810   0.1152   8.8840   0.1649   9.0770   0.1608 -0.1931000 0.2303000 
1 1 1   15    5   20 o   11.320   0.1131   11.280   0.1651   11.360   0.1548 -0.7620000E-01 0.2263000 
1 1 1   15    5   21 o   13.370   0.1159   13.250   0.1699   13.490   0.1576 -0.2478000 0.2318000 
1 1 1   15    5   22 o   4.9660   0.1595   5.0590   0.2203   4.8730   0.2309 0.1857000 0.3191000 
1 1 1   15    5   23 o   9.2500   0.1158   9.1710   0.1651   9.3290   0.1623 -0.1578000 0.2315000 
1 1 1   15    5   24 o   18.590   0.1317   18.710   0.1972   18.460   0.1747 0.2529000 0.2634000 
1 1 1   15    5   25 o   9.4760   0.1177   9.5440   0.1690   9.4090   0.1639 0.1348000 0.2354000 
1 1 1   15    5   26 o   7.7110   0.1241   7.5100   0.1760   7.9110   0.1749 -0.4004000 0.2482000 
1 1 1   15    5   27 o   10.610   0.1149   10.490   0.1660   10.720   0.1590 -0.2242000 0.2298000 
1 1 1   15    5   28 o   10.120   0.1523   10.190   0.2596   10.060   0.1594 0.1265000 0.3046000 
1 1 1   15    5   29 o   9.2500   0.1598   9.1370   0.2743   9.3640   0.1640 -0.2271000 0.3196000 
1 1 1   15    5   30 o   8.5220   0.1716   8.5390   0.3045   8.5050   0.1583 0.3420000E-01 0.3432000 
1 1 1   15    5   31 o   17.680   0.1742   17.420   0.2599   17.930   0.2319 -0.5088000 0.3483000 
1 1 1   15    5   32 o   12.260   0.2005   12.200   0.2698   12.330   0.2967 -0.1274000 0.4010000 
1 1 1   15    5   33 f   12.060   0.2040   11.890   0.2744   12.230   0.3019 -0.3416000 0.4080000 
1 1 1   15    5   34 o   10.220   0.2021   9.9300   0.2481   10.510   0.3191 -0.5769000 0.4042000 
1 1 1   15    5   35 o   5.9360   0.3909   5.9360   0.3909  ?   ?       ?      ? 
1 1 1   15    5   36 o   14.770   0.1932   14.390   0.2240   15.150   0.3148 -0.7652000 0.3863000 
1 1 1   15    5   37 o   7.2230   0.3929   6.8560   0.7304   7.5900   0.2899 -0.7341000 0.7858000 
1 1 1   15    5   38 f   3.6330   0.6118   3.1910   1.1330   4.0750   0.4614 -0.8842000 1.224000 
1 1 1   15    5   39 f   10.450   0.3004   10.550   0.5476   10.350   0.2470 0.1915000 0.6007000 
1 1 1   15    5   40 o   5.8920   0.2413   5.9540   0.3458   5.8290   0.3367 0.1249000 0.4827000 
1 1 1   15    5   41 o   2.0390   0.5145   2.0730   0.7297   2.0050   0.7255 0.6797000E-01 1.029000 
1 1 1   15    5   42 o   4.0360   0.4951   4.6920   0.4339   3.3800   0.8900 1.311000 0.9901000 
1 1 1   15    5   43 o   3.5870   0.5134   4.3080   0.4835   2.8660   0.9060 1.442000 1.027000 
1 1 1   15    5   44 o   9.7650   0.1867   9.8930   0.2511   9.6370   0.2764 0.2561000 0.3735000 
1 1 1   15    5   45 o   3.1960   0.4518   2.8310   0.6990   3.5610   0.5728 -0.7294000 0.9037000 
1 1 1   15    5   46 o   9.4140   0.1961   9.2570   0.2783   9.5710   0.2763 -0.3137000 0.3922000 
1 1 1   15    5   47 o   5.8380   0.2799   5.5400   0.4162   6.1360   0.3743 -0.5959000 0.5598000 
1 1 1   15    5   48 o   7.1980   0.2351   7.1100   0.3432   7.2860   0.3214 -0.1754000 0.4702000 
1 1 1   15    5   49 o   3.6410   0.4184   3.8090   0.5889   3.4730   0.5944 0.3358000 0.8368000 
1 1 1   15    5   50 o   4.1350   0.3739   4.1510   0.5345   4.1190   0.5230 0.3219000E-01 0.7478000 
1 1 1   15    5   51 o   4.7590   0.3351   5.1370   0.4348   4.3810   0.5101 0.7563000 0.6702000 
1 1 1   15    5   52 o   6.4380   0.2578   6.4520   0.3871   6.4240   0.3406 0.2724000E-01 0.5156000 
1 1 1   15    5   53 o   10.820   0.2213   11.180   0.3558   10.460   0.2632 0.7191000 0.4425000 
1 1 1   15    5   54 o   7.2710   0.3618   7.3760   0.6376   7.1670   0.3421 0.2093000 0.7236000 
1 1 1   15    5   55 o   2.0300   0.5907   1.9360   0.7867   2.1230   0.8813 -0.1865000 1.181000 
1 1 1   15    5   56 o   9.4130   0.2337   9.7670   0.1994   9.0600   0.4228 0.7071000 0.4675000 
1 1 1   15    5   57 o   6.3850   0.2301   6.4450   0.2604   6.3250   0.3794 0.1192000 0.4602000 
1 1 1   15    5   58 o   6.4590   0.2291   6.8740   0.2510   6.0430   0.3832 0.8304000 0.4581000 
1 1 1   15    5   59 f   5.0890   0.2851   4.6820   0.3567   5.4970   0.4450 -0.8154000 0.5703000 
1 1 1   15    5   60 o   4.4220   0.3502   4.7690   0.3604   4.0750   0.6006 0.6932000 0.7004000 
1 1 1   15    5   61 o   4.6580   0.3855   4.3750   0.4072   4.9410   0.6546 -0.5656000 0.7710000 
1 1 1   15    5   62 o   2.9530   0.5550   2.3190   0.7324   3.5870   0.8340 -1.269000 1.110000 
1 1 1   15    5   63 o   6.8930   0.2488   7.2470   0.2992   6.5390   0.3975 0.7081000 0.4976000 
1 1 1   15    5   64 o   2.7860   0.5316   2.6900   0.7132   2.8820   0.7885 -0.1916000 1.063000 
1 1 1   15    5   65 o   7.6210   0.2166   7.4630   0.2710   7.7790   0.3380 -0.3158000 0.4332000 
1 1 1   15    5   66 o   3.3340   0.4958   3.7920   0.5495   2.8760   0.8255 0.9153000 0.9916000 
1 1 1   15    5   67 o   3.6460   0.5719   3.4350   0.6255   3.8560   0.9576 -0.4212000 1.144000 
1 1 1   15    5   68 o   4.4220   0.4165   4.6220   0.4158   4.2220   0.7217 0.4001000 0.8329000 
1 1 1   15    5   69 o   3.2390   0.4914   3.0010   0.8284   3.4770   0.5288 -0.4762000 0.9828000 
1 1 1   15    5   70 o   5.2320   0.3062   5.2260   0.5145   5.2380   0.3322 -0.1179000E-01 0.6125000 
1 1 1   15    5   71 o   5.0510   0.2595   5.1650   0.3792   4.9370   0.3544 0.2280000 0.5190000 
1 1 1   15    5   72 o   10.150   0.1724   10.530   0.2505   9.7670   0.2370 0.7673000 0.3448000 
1 1 1   15    5   73 o   6.6950   0.2476   6.8160   0.3488   6.5750   0.3516 0.2406000 0.4952000 
1 1 1   15    5   74 o   3.5470   0.4532   2.7630   0.7280   4.3300   0.5398 -1.567000 0.9064000 
1 1 1   15    5   75 o   5.9470   0.2429   6.0580   0.3459   5.8360   0.3412 0.2227000 0.4859000 
1 1 1   15    5   76 o   3.2270   0.4085   3.4510   0.5793   3.0030   0.5761 0.4484000 0.8169000 
1 1 1   15    5   77 o   1.4870   0.4438   1.2450   0.5875   1.7290   0.6654 -0.4846000 0.8877000 
1 1 1   15    5   78 o   2.6780   0.4725   2.7020   0.7022   2.6540   0.6323 0.4800000E-01 0.9449000 
1 1 1   15    5   79 o   2.8190   0.4605   2.8420   0.6771   2.7970   0.6242 0.4465000E-01 0.9209000 
1 1 1   15    5   80 o   1.7610   0.4681   2.1980   0.7275   1.3230   0.5894 0.8757000 0.9363000 
1 1 1   15    5   81 o   1.6820   0.4762   1.9100   0.7203   1.4550   0.6232 0.4551000 0.9525000 
1 1 1   15    5   82 o   4.2680   0.3136   4.3840   0.4670   4.1510   0.4187 0.2336000 0.6273000 
1 1 1   15    5   83 o   7.4690   0.1970   7.4650   0.2928   7.4730   0.2637 -0.8368000E-02 0.3940000 
1 1 1   15    5   84 o   3.7490   0.3461   3.9000   0.4982   3.5990   0.4806 0.3004000 0.6922000 
1 1 1   15    5   85 o   3.7140   0.3665   4.1380   0.4924   3.2910   0.5431 0.8469000 0.7331000 
1 1 1   15    5   86 o   1.7940   0.4916   1.6480   0.6939   1.9400   0.6967 -0.2917000 0.9833000 
1 1 1   15    5   87 o   2.6210   0.4705   2.1850   0.7147   3.0570   0.6121 -0.8715000 0.9410000 
1 1 1   15    5   88 o   1.8240   0.5068   1.8700   0.7299   1.7780   0.7032 0.9250000E-01 1.014000 
1 1 1   15    5   89 o   2.3490   0.5150   2.4690   0.7660   2.2290   0.6887 0.2401000 1.030000 
1 1 1   15    5   90 o   3.3550   0.3942   3.7310   0.5335   2.9790   0.5806 0.7514000 0.7885000 
1 1 1   15    5   91 o   3.0560   0.4369   3.5530   0.5477   2.5600   0.6808 0.9930000 0.8738000 
1 1 1   15    5   92 o   2.6910   0.4564   3.5460   0.5587   1.8350   0.7218 1.712000 0.9128000 
1 1 1   15    5   93 o   3.1160   0.4605   2.7120   0.7128   3.5190   0.5831 -0.8068000 0.9209000 
1 1 1   15    5   94 o   1.3630   0.4446   1.4450   0.6684   1.2800   0.5863 0.1651000 0.8891000 
1 1 1   15    5   95 o   2.3040   0.5008   2.9230   0.7446   1.6850   0.6700 1.238000 1.002000 
1 1 1   15    5   96 o   1.8250   0.5170   1.8180   0.7630   1.8320   0.6979 -0.1395000E-01 1.034000 
1 1 1   15    5   97 o   2.5950   0.4790   2.3470   0.7209   2.8420   0.6310 -0.4951000 0.9581000 
1 1 1   15    5   98 o   1.6670   0.4698   2.0200   0.7207   1.3140   0.6029 0.7057000 0.9396000 
1 1 1   15    7    0 o   5.5920   0.2373   5.5920   0.2373   5.5920   0.2373 0.000000 0.000000 
1 1 1   15    7    1 o   5.7970   0.1667   5.5770   0.2411   6.0170   0.2303 -0.4403000 0.3334000 
1 1 1   15    7    2 o   7.4550   0.1445   7.4430   0.1976   7.4680   0.2109 -0.2492000E-01 0.2890000 
1 1 1   15    7    3 o   4.9160   0.1842   4.8990   0.2624   4.9330   0.2586 -0.3447000E-01 0.3684000 
1 1 1   15    7    4 o   7.2990   0.1448   7.2870   0.2011   7.3110   0.2085 -0.2471000E-01 0.2897000 
1 1 1   15    7    5 o   8.1650   0.1399   7.9800   0.1927   8.3500   0.2029 -0.3708000 0.2798000 
1 1 1   15    7    6 o   11.650   0.1273   11.600   0.1773   11.700   0.1828 -0.9576000E-01 0.2547000 
1 1 1   15    7    7 o   6.1910   0.1636   6.4860   0.2146   5.8950   0.2469 0.5910000 0.3272000 
1 1 1   15    7    8 o   17.500   0.1422   17.350   0.1978   17.650   0.2043 -0.2994000 0.2843000 
1 1 1   15    7    9 o   6.6420   0.1787   6.5900   0.2710   6.6950   0.2331 -0.1052000 0.3575000 
1 1 1   15    7   10 o   11.690   0.1500   11.770   0.2297   11.610   0.1930 0.1690000 0.3001000 
1 1 1   15    7   11 o   5.8690   0.1737   5.5450   0.2434   6.1930   0.2479 -0.6484000 0.3475000 
1 1 1   15    7   12 o   2.2640   0.3940   2.3290   0.5396   2.1980   0.5743 0.1303000 0.7880000 
1 1 1   15    7   13 o   8.8530   0.2254   8.4940   0.3285   9.2120   0.3089 -0.7174000 0.4509000 
1 1 1   15    7   14 o   15.710   0.2102   15.820   0.3021   15.610   0.2923 0.2066000 0.4204000 
1 1 1   15    7   15 o   9.5900   0.1450   9.8150   0.1827   9.3660   0.2251 0.4497000 0.2899000 
1 1 1   15    7   16 o   12.070   0.1261   12.100   0.1763   12.040   0.1805 0.6275000E-01 0.2523000 
1 1 1   15    7   17 o   2.8730   0.3411   2.5510   0.4521   3.1940   0.5109 -0.6427000 0.6822000 
1 1 1   15    7   18 o   9.3840   0.1487   9.4080   0.1767   9.3610   0.2392 0.4691000E-01 0.2974000 
1 1 1   15    7   19 o   3.5370   0.2546   3.7020   0.2999   3.3710   0.4115 0.3316000 0.5092000 
1 1 1   15    7   20 o   11.620   0.1242   11.730   0.1711   11.520   0.1800 0.2099000 0.2483000 
1 1 1   15    7   21 o   11.830   0.1254   11.870   0.1727   11.790   0.1819 0.8264000E-01 0.2508000 
1 1 1   15    7   22 o   9.8680   0.1295   9.8400   0.1720   9.8970   0.1938 -0.5644000E-01 0.2591000 
1 1 1   15    7   23 o   6.8990   0.1463   6.7510   0.1872   7.0480   0.2250 -0.2961000 0.2927000 
1 1 1   15    7   24 o   1.4710   0.3459   1.9420   0.5002   0.9997   0.4780 0.9423000 0.6919000 
1 1 1   15    7   25 o   1.5130   0.3916   1.6680   0.5259   1.3590   0.5805 0.3092000 0.7833000 
1 1 1   15    7   26 o   4.0980   0.2294   4.0130   0.2589   4.1830   0.3788 -0.1697000 0.4588000 
1 1 1   15    7   27 o   1.6330   0.4115   1.4970   0.5044   1.7680   0.6504 -0.2714000 0.8231000 
1 1 1   15    7   28 o   8.0370   0.1438   8.1100   0.1587   7.9640   0.2398 0.1463000 0.2876000 
1 1 1   15    7   29 o   3.1860   0.2547   3.0100   0.2940   3.3630   0.4159 -0.3528000 0.5093000 
1 1 1   15    7   30 o   6.7200   0.1450   6.8550   0.1611   6.5850   0.2411 0.2705000 0.2900000 
1 1 1   15    7   31 o   7.6250   0.1587   7.7290   0.1504   7.5210   0.2794 0.2082000 0.3174000 
1 1 1   15    7   32 f   8.0300   0.1863   8.0060   0.1422   8.0540   0.3444 -0.4748000E-01 0.3726000 
1 1 1   15    7   33 o   11.240   0.1464   11.380   0.1456   11.100   0.2541 0.2855000 0.2928000 
1 1 1   15    7   34 o   13.520   0.1429   13.710   0.1583   13.330   0.2379 0.3827000 0.2858000 
1 1 1   15    7   35 o   12.850   0.1464   12.890   0.1719   12.820   0.2371 0.7077000E-01 0.2929000 
1 1 1   15    7   36 o   3.1480   0.7298   3.6650   1.2560   2.6310   0.7430 1.034000 1.460000 
1 1 1   15    7   37 o   3.5200   0.6948   4.0440   1.2220   2.9960   0.6611 1.048000 1.390000 
1 1 1   15    7   38 o   2.4750   0.5527   2.5440   0.8151   2.4050   0.7467 0.1387000 1.105000 
1 1 1   15    7   39 o   6.8110   0.2771   6.8460   0.4341   6.7750   0.3446 0.7088000E-01 0.5542000 
1 1 1   15    7   40 o   16.380   0.2343   16.670   0.2786   16.090   0.3768 0.5828000 0.4686000 
1 1 1   15    7   41 o   2.0240   0.5871   2.1510   0.8122   1.8970   0.8482 0.2542000 1.174000 
1 1 1   15    7   42 o   11.050   0.2111   10.910   0.3301   11.190   0.2632 -0.2795000 0.4222000 
1 1 1   15    7   43 o   6.7690   0.2746   7.1120   0.4082   6.4250   0.3673 0.6872000 0.5491000 
1 1 1   15    7   44 o   8.2260   0.2459   8.5630   0.3700   7.8880   0.3238 0.6749000 0.4917000 
1 1 1   15    7   45 o   9.2710   0.2278   9.6030   0.3433   8.9390   0.2995 0.6644000 0.4555000 
1 1 1   15    7   46 o   9.6500   0.2400   9.5200   0.3776   9.7800   0.2964 -0.2593000 0.4800000 
1 1 1   15    7   47 o   4.4770   0.4229   4.0790   0.7050   4.8750   0.4674 -0.7965000 0.8459000 
1 1 1   15    7   48 o   8.9160   0.2471   8.9960   0.3788   8.8360   0.3173 0.1595000 0.4942000 
1 1 1   15    7   49 o   2.1120   0.5866   1.8640   0.8125   2.3590   0.8464 -0.4948000 1.173000 
1 1 1   15    7   50 o   4.8290   0.4104   4.8530   0.6369   4.8040   0.5179 0.4920000E-01 0.8209000 
1 1 1   15    7   51 o   4.4790   0.4034   4.3250   0.6122   4.6330   0.5255 -0.3075000 0.8068000 
1 1 1   15    7   52 o   4.0420   0.3448   3.7490   0.4417   4.3350   0.5296 -0.5862000 0.6896000 
1 1 1   15    7   53 o   3.4950   0.4117   4.1000   0.2311   2.8900   0.7902 1.210000 0.8233000 
1 1 1   15    7   54 o   6.6930   0.2102   6.5890   0.1693   6.7980   0.3848 -0.2092000 0.4205000 
1 1 1   15    7   55 o   1.2180   0.4042   0.8676   0.4168   1.5680   0.6927 -0.7004000 0.8085000 
1 1 1   15    7   56 o   4.7360   0.2783   4.3190   0.2872   5.1520   0.4768 -0.8330000 0.5566000 
1 1 1   15    7   57 o   2.3130   0.4612   1.2520   0.5390   3.3740   0.7486 -2.122000 0.9224000 
1 1 1   15    7   58 o   3.8330   0.4804   4.1790   0.3084   3.4880   0.9099 0.6910000 0.9608000 
1 1 1   15    7   59 o   2.4470   0.7263   1.8150   0.6053   3.0800   1.3200 -1.265000 1.453000 
1 1 1   15    7   60 o   13.560   0.1599   13.760   0.1850   13.360   0.2609 0.3989000 0.3199000 
1 1 1   15    7   61 o   1.4870   0.4619   1.4460   0.6001   1.5270   0.7024 -0.8175000E-01 0.9239000 
1 1 1   15    7   62 o   6.3340   0.2560   6.3860   0.2609   6.2830   0.4406 0.1038000 0.5121000 
1 1 1   15    7   63 o   3.0480   0.4921   3.3950   0.4620   2.7000   0.8690 0.6945000 0.9842000 
1 1 1   15    7   64 o   5.2120   0.2935   5.5490   0.2968   4.8750   0.5064 0.6736000 0.5870000 
1 1 1   15    7   65 o   2.1910   0.4353   2.9080   0.5412   1.4750   0.6820 1.433000 0.8707000 
1 1 1   15    7   66 o   4.7800   0.3703   4.1900   0.3760   5.3700   0.6381 -1.180000 0.7406000 
1 1 1   15    7   67 o   2.8410   0.5084   3.3420   0.4848   2.3400   0.8938 1.002000 1.017000 
1 1 1   15    7   68 o   4.9020   0.3983   4.8470   0.6359   4.9580   0.4799 -0.1106000 0.7966000 
1 1 1   15    7   69 o   3.6880   0.5081   4.0230   0.7669   3.3530   0.6667 0.6703000 1.016000 
1 1 1   15    7   70 o   1.5550   0.5059   1.6810   0.7700   1.4300   0.6565 0.2509000 1.012000 
1 1 1   15    7   71 o   3.1850   0.4481   3.5790   0.4684   2.7920   0.7641 0.7864000 0.8963000 
1 1 1   15    7   72 o   2.6610   0.4476   3.5280   0.4901   1.7940   0.7490 1.734000 0.8952000 
1 1 1   15    7   73 o   2.1570   0.5189   1.8050   0.6814   2.5090   0.7829 -0.7046000 1.038000 
1 1 1   15    7   74 o   4.6030   0.3251   5.0300   0.3647   4.1760   0.5383 0.8536000 0.6502000 
1 1 1   15    7   75 o   5.8860   0.2986   5.8370   0.3303   5.9340   0.4975 -0.9697000E-01 0.5971000 
1 1 1   15    7   76 o   6.2850   0.2714   5.9930   0.3162   6.5760   0.4411 -0.5828000 0.5427000 
1 1 1   15    7   77 o   3.0670   0.4734   3.5680   0.5199   2.5660   0.7912 1.002000 0.9467000 
1 1 1   15    7   78 o   3.5570   0.4390   4.1860   0.4440   2.9280   0.7575 1.258000 0.8781000 
1 1 1   15    7   79 o   2.6340   0.5140   2.6990   0.6842   2.5690   0.7674 0.1299000 1.028000 
1 1 1   15    7   80 o   1.7850   0.5063   1.4530   0.6358   2.1180   0.7880 -0.6656000 1.013000 
1 1 1   15    7   81 o   3.5290   0.4440   4.0400   0.4742   3.0190   0.7507 1.021000 0.8880000 
1 1 1   15    7   82 o   1.8220   0.5009   1.3060   0.5974   2.3380   0.8042 -1.032000 1.002000 
1 1 1   15    7   83 o   2.5430   0.4953   3.1090   0.6083   1.9770   0.7817 1.132000 0.9905000 
1 1 1   15    7   84 o   3.6920   0.3977   3.5080   0.5230   3.8760   0.5992 -0.3685000 0.7953000 
1 1 1   15    7   85 o   3.4420   0.4984   3.6850   0.5167   3.1990   0.8523 0.4859000 0.9967000 
1 1 1   15    7   86 o   2.4330   0.5546   1.7560   0.7036   3.1100   0.8575 -1.354000 1.109000 
1 1 1   15    7   87 o   1.7910   0.5085   2.0750   0.7448   1.5060   0.6925 0.5694000 1.017000 
1 1 1   15    7   88 o   3.4040   0.4522   2.8380   0.6679   3.9690   0.6098 -1.131000 0.9045000 
1 1 1   15    7   89 o   2.1870   0.5103   1.5500   0.6548   2.8240   0.7828 -1.274000 1.021000 
1 1 1   15    7   90 o   1.7520   0.5261   1.1980   0.5746   2.3060   0.8815 -1.108000 1.052000 
1 1 1   15    7   91 o   1.8630   0.5505   1.4350   0.6453   2.2920   0.8920 -0.8569000 1.101000 
1 1 1   15    7   92 o   2.2700   0.5843   2.0190   0.7048   2.5210   0.9322 -0.5018000 1.169000 
1 1 1   15    7   93 o   1.7630   0.4765   2.1690   0.7272   1.3570   0.6159 0.8112000 0.9530000 
1 1 1   15    7   94 o   1.8060   0.4948   1.6080   0.6779   2.0040   0.7209 -0.3957000 0.9895000 
1 1 1   15    7   95 o   2.3670   0.5200   3.0100   0.7892   1.7240   0.6773 1.286000 1.040000 
1 1 1   15    7   96 o   1.7530   0.5132   2.0100   0.8027   1.4960   0.6395 0.5143000 1.026000 
1 1 1   15    7   97 o   1.0500   0.5129  ?   ?    1.0500   0.5129      ?      ? 
1 1 1   15    9    0 o   1.4080   0.5831   1.4080   0.5831   1.4080   0.5831 0.000000 0.000000 
1 1 1   15    9    1 o   12.630   0.1437   12.620   0.2033   12.630   0.2030 -0.8352000E-02 0.2873000 
1 1 1   15    9    2 o   6.3330   0.1907   5.9990   0.2776   6.6670   0.2616 -0.6679000 0.3815000 
1 1 1   15    9    3 o   12.120   0.1435   11.890   0.1959   12.340   0.2096 -0.4479000 0.2869000 
1 1 1   15    9    4 o   2.3410   0.4061   1.7740   0.6136   2.9080   0.5323 -1.134000 0.8123000 
1 1 1   15    9    5 o   3.2360   0.3542   3.4980   0.4524   2.9750   0.5451 0.5234000 0.7084000 
1 1 1   15    9    6 o   15.340   0.1678   15.210   0.2578   15.470   0.2149 -0.2631000 0.3356000 
1 1 1   15    9    7 o   2.4250   0.4213   2.2640   0.5838   2.5870   0.6076 -0.3229000 0.8426000 
1 1 1   15    9    8 o   6.3860   0.1832   6.4170   0.2333   6.3540   0.2824 0.6277000E-01 0.3663000 
1 1 1   15    9    9 o   6.3140   0.1842   6.0440   0.2416   6.5840   0.2782 -0.5399000 0.3685000 
1 1 1   15    9   10 o   7.8620   0.2455   7.9450   0.2160   7.7800   0.4410 0.1651000 0.4911000 
1 1 1   15    9   11 o   12.050   0.1997   11.980   0.1965   12.130   0.3476 -0.1498000 0.3993000 
1 1 1   15    9   12 o   15.610   0.1494   15.520   0.2040   15.710   0.2184 -0.1881000 0.2988000 
1 1 1   15    9   13 o   1.4510   0.4266   1.2310   0.5480   1.6700   0.6539 -0.4391000 0.8532000 
1 1 1   15    9   14 o   7.2620   0.1751   7.5800   0.2244   6.9440   0.2689 0.6360000 0.3502000 
1 1 1   15    9   15 o   1.8940   0.4399   1.5920   0.5998   2.1970   0.6436 -0.6050000 0.8798000 
1 1 1   15    9   16 o   7.9530   0.1720   7.8670   0.2242   8.0400   0.2608 -0.1735000 0.3439000 
1 1 1   15    9   17 o   6.8260   0.1887   6.9220   0.2359   6.7290   0.2945 0.1923000 0.3774000 
1 1 1   15    9   18 o   7.8480   0.2462   7.6560   0.4154   8.0400   0.2645 -0.3842000 0.4924000 
1 1 1   15    9   19 o   10.390   0.2067   10.320   0.3401   10.470   0.2349 -0.1472000 0.4133000 
1 1 1   15    9   20 o   4.5020   0.3727   4.4030   0.6398   4.6020   0.3826 -0.1993000 0.7455000 
1 1 1   15    9   21 o   6.0790   0.2118   6.1160   0.2494   6.0420   0.3423 0.7454000E-01 0.4235000 
1 1 1   15    9   22 f   6.1620   0.2058   6.1200   0.2521   6.2050   0.3255 -0.8451000E-01 0.4117000 
1 1 1   15    9   23 o   8.8720   0.1856   8.6210   0.2023   9.1240   0.3113 -0.5030000 0.3713000 
1 1 1   15    9   24 o   3.9250   0.3267   3.8300   0.3546   4.0200   0.5488 -0.1899000 0.6534000 
1 1 1   15    9   25 o   6.1290   0.2344   5.9090   0.2513   6.3480   0.3958 -0.4394000 0.4689000 
1 1 1   15    9   26 o   4.1150   0.2597   4.1000   0.3167   4.1290   0.4116 -0.2924000E-01 0.5194000 
1 1 1   15    9   27 o   1.5750   0.4266   1.7290   0.5947   1.4220   0.6119 0.3077000 0.8533000 
1 1 1   15    9   28 o   5.8670   0.2204   5.7710   0.2504   5.9620   0.3628 -0.1905000 0.4408000 
1 1 1   15    9   29 o   10.350   0.1594   10.340   0.1928   10.360   0.2538 -0.2201000E-01 0.3187000 
1 1 1   15    9   30 o   2.3900   0.4306   2.7090   0.5178   2.0700   0.6880 0.6389000 0.8611000 
1 1 1   15    9   31 o   2.8410   0.4407   2.7160   0.5509   2.9650   0.6881 -0.2494000 0.8815000 
1 1 1   15    9   32 o   7.2550   0.2070   7.1070   0.2524   7.4030   0.3281 -0.2957000 0.4140000 
1 1 1   15    9   33 o   2.6310   0.4761   2.8140   0.5784   2.4480   0.7564 0.3654000 0.9522000 
1 1 1   15    9   34 o   3.0950   0.4329   3.2960   0.5253   2.8930   0.6883 0.4029000 0.8658000 
1 1 1   15    9   35 o   9.5760   0.1831   9.9630   0.2078   9.1880   0.3015 0.7758000 0.3662000 
1 1 1   15    9   36 o   2.9610   0.4541   2.9340   0.5378   2.9890   0.7319 -0.5438000E-01 0.9082000 
1 1 1   15    9   37 o   3.7210   0.6205   4.3070   0.6949   3.1360   1.0280 1.171000 1.241000 
1 1 1   15    9   38 o   1.5040   0.4886   1.4530   0.6268   1.5550   0.7496 -0.1021000 0.9771000 
1 1 1   15    9   39 o   6.2530   0.2563   6.5540   0.2758   5.9530   0.4321 0.6011000 0.5126000 
1 1 1   15    9   40 o   2.2850   0.5202   2.4510   0.6623   2.1190   0.8025 0.3316000 1.040000 
1 1 1   15    9   41 o   3.3130   0.4682   3.9320   0.4823   2.6940   0.8026 1.238000 0.9364000 
1 1 1   15    9   42 f   8.2770   0.2064   8.2610   0.2576   8.2930   0.3225 -0.3250000E-01 0.4127000 
1 1 1   15    9   43 o   7.9990   0.2262   8.2430   0.2689   7.7550   0.3639 0.4881000 0.4525000 
1 1 1   15    9   44 o   2.2550   0.5294   2.5380   0.7008   1.9730   0.7937 0.5645000 1.059000 
1 1 1   15    9   45 o   6.9300   0.2528   6.9700   0.3202   6.8910   0.3913 0.7928000E-01 0.5056000 
1 1 1   15    9   46 o   6.6120   0.2346   6.8070   0.2085   6.4170   0.4203 0.3894000 0.4692000 
1 1 1   15    9   47 o   4.1470   0.3334   3.9670   0.3402   4.3280   0.5734 -0.3607000 0.6668000 
1 1 1   15    9   48 o   3.2380   0.4456   3.4480   0.3705   3.0280   0.8106 0.4203000 0.8912000 
1 1 1   15    9   49 o   6.8070   0.2241   6.8670   0.2127   6.7470   0.3944 0.1202000 0.4481000 
1 1 1   15    9   50 o   4.3260   0.3385   4.4990   0.2875   4.1540   0.6129 0.3446000 0.6770000 
1 1 1   15    9   51 o   5.7300   0.2432   5.3190   0.2452   6.1410   0.4200 -0.8220000 0.4863000 
1 1 1   15    9   52 o   2.4860   0.4955   2.2570   0.5330   2.7140   0.8356 -0.4568000 0.9911000 
1 1 1   15    9   53 o   4.3600   0.3271   4.2610   0.3045   4.4590   0.5790 -0.1981000 0.6541000 
1 1 1   15    9   54 o   3.5010   0.4971   3.6830   0.3418   3.3200   0.9336 0.3632000 0.9942000 
1 1 1   15    9   55 f   7.3920   0.2545   6.9970   0.2025   7.7870   0.4669 -0.7905000 0.5090000 
1 1 1   15    9   56 o   9.9340   0.1852   10.070   0.1737   9.8010   0.3271 0.2656000 0.3704000 
1 1 1   15    9   57 o   6.4020   0.2601   6.7960   0.2261   6.0080   0.4686 0.7884000 0.5203000 
1 1 1   15    9   58 o   6.2350   0.2550   6.3600   0.2366   6.1090   0.4518 0.2506000 0.5100000 
1 1 1   15    9   59 o   3.1960   0.4723   3.7240   0.4056   2.6690   0.8531 1.055000 0.9446000 
1 1 1   15    9   60 o   9.1150   0.2072   8.6240   0.2271   9.6060   0.3466 -0.9822000 0.4144000 
1 1 1   15    9   61 o   2.3060   0.5188   2.4410   0.6225   2.1710   0.8302 0.2701000 1.038000 
1 1 1   15    9   62 o   7.0410   0.3117   7.8770   0.2250   6.2050   0.5815 1.672000 0.6235000 
1 1 1   15    9   63 o   2.0400   0.5567   1.7880   0.6478   2.2920   0.9055 -0.5041000 1.113000 
1 1 1   15    9   64 o   4.5450   0.4386   4.6740   0.3410   4.4160   0.8081 0.2576000 0.8771000 
1 1 1   15    9   65 o   4.8060   0.5085   5.0280   0.7510   4.5840   0.6859 0.4444000 1.017000 
1 1 1   15    9   66 o   6.8670   0.3524   6.9130   0.5561   6.8210   0.4330 0.9194000E-01 0.7048000 
1 1 1   15    9   67 o   4.4070   0.5252   4.4480   0.8769   4.3650   0.5784 0.8308000E-01 1.050000 
1 1 1   15    9   68 o   3.3200   0.4764   3.2430   0.6196   3.3960   0.7239 -0.1533000 0.9528000 
1 1 1   15    9   69 o   5.2940   0.3025   5.4740   0.3464   5.1130   0.4961 0.3606000 0.6051000 
1 1 1   15    9   70 o   2.4460   0.5179   2.4980   0.6736   2.3930   0.7868 0.1051000 1.036000 
1 1 1   15    9   71 o   4.2230   0.4102   5.1630   0.3652   3.2840   0.7345 1.879000 0.8203000 
1 1 1   15    9   72 o   2.0120   0.5240   1.5930   0.6543   2.4300   0.8186 -0.8371000 1.048000 
1 1 1   15    9   73 o   2.4080   0.5388   2.2330   0.6991   2.5840   0.8200 -0.3507000 1.078000 
1 1 1   15    9   74 o   2.0620   0.4808   2.5730   0.6640   1.5500   0.6956 1.023000 0.9617000 
1 1 1   15    9   75 f   2.8880   0.4869   2.2480   0.7125   3.5270   0.6639 -1.279000 0.9739000 
1 1 1   15    9   76 f   5.4510   0.2828   5.4960   0.3593   5.4050   0.4368 0.9110000E-01 0.5656000 
1 1 1   15    9   77 o   1.9170   0.5233   1.6050   0.6757   2.2300   0.7992 -0.6253000 1.047000 
1 1 1   15    9   78 o   4.7670   0.3442   4.7750   0.4451   4.7600   0.5251 0.1585000E-01 0.6884000 
1 1 1   15    9   79 o   3.9180   0.4279   4.3490   0.4925   3.4860   0.6999 0.8628000 0.8558000 
1 1 1   15    9   80 o   2.0140   0.5103   1.4000   0.6274   2.6290   0.8050 -1.228000 1.021000 
1 1 1   15    9   81 o   1.7750   0.5390   1.5980   0.6684   1.9520   0.8457 -0.3539000 1.078000 
1 1 1   15    9   82 o   2.2520   0.6139   1.0510   0.5107   3.4530   1.1170 -2.402000 1.228000 
1 1 1   15    9   83 o   3.1780   0.6174   2.1090   0.7197   4.2460   1.0030 -2.137000 1.235000 
1 1 1   15    9   84 o   3.4220   0.5932   1.7400   0.6949   5.1040   0.9616 -3.364000 1.186000 
1 1 1   15    9   85 o   3.4700   0.4782   3.7990   0.5360   3.1410   0.7920 0.6585000 0.9563000 
1 1 1   15    9   86 o   1.6500   0.4983   1.5200   0.6510   1.7800   0.7546 -0.2609000 0.9966000 
1 1 1   15    9   87 o   2.2560   0.5517   2.0510   0.7345   2.4600   0.8234 -0.4097000 1.103000 
1 1 1   15    9   88 o   2.1480   0.5165   2.8740   0.7702   1.4220   0.6884 1.452000 1.033000 
1 1 1   15    9   89 o   2.7570   0.5590   3.3720   0.7101   2.1420   0.8636 1.230000 1.118000 
1 1 1   15    9   90 o   2.3660   0.5532   2.6270   0.7464   2.1050   0.8166 0.5221000 1.106000 
1 1 1   15    9   91 o   1.9490   0.5401   1.7170   0.6940   2.1810   0.8277 -0.4639000 1.080000 
1 1 1   15    9   92 f   1.6840   0.5051   1.6250   0.6713   1.7430   0.7550 -0.1180000 1.010000 
1 1 1   15    9   93 o   2.7870   0.5241   3.0890   0.6085   2.4850   0.8536 0.6033000 1.048000 
1 1 1   15    9   94 o   2.4370   0.5940   2.2330   0.8395   2.6410   0.8405 -0.4073000 1.188000 
1 1 1   15   11    0 o   4.7150   0.4430   4.7150   0.4430   4.7150   0.4430 0.000000 0.000000 
1 1 1   15   11    1 o   12.920   0.2069   12.820   0.2923   13.030   0.2930 -0.2089000 0.4139000 
1 1 1   15   11    2 o   10.670   0.1724   10.410   0.2436   10.940   0.2439 -0.5300000 0.3448000 
1 1 1   15   11    3 o   25.380   0.1953   25.530   0.2759   25.230   0.2763 0.3085000 0.3905000 
1 1 1   15   11    4 o   3.6530   0.5565   2.7010   0.6847   4.6040   0.8775 -1.904000 1.113000 
1 1 1   15   11    5 o   12.950   0.2397   12.710   0.2314   13.200   0.4199 -0.4926000 0.4794000 
1 1 1   15   11    6 o   4.2340   0.5372   4.8830   0.3966   3.5850   0.9986 1.298000 1.074000 
1 1 1   15   11    7 o   9.0750   0.1858   9.1140   0.2541   9.0350   0.2713 0.7941000E-01 0.3717000 
1 1 1   15   11    8 f   9.0690   0.1884   9.1700   0.2591   8.9690   0.2736 0.2013000 0.3769000 
1 1 1   15   11    9 o   13.300   0.1685   13.270   0.2302   13.330   0.2462 -0.6114000E-01 0.3370000 
1 1 1   15   11   10 o   8.8010   0.1895   8.8790   0.2565   8.7230   0.2790 0.1563000 0.3790000 
1 1 1   15   11   11 o   8.4510   0.2725   8.9050   0.4667   7.9960   0.2814 0.9082000 0.5450000 
1 1 1   15   11   12 o   7.6870   0.2055   7.4720   0.2713   7.9030   0.3087 -0.4307000 0.4109000 
1 1 1   15   11   13 o   25.300   0.1952   25.430   0.2728   25.170   0.2792 0.2660000 0.3904000 
1 1 1   15   11   14 o   1.8760   0.4735   1.2730   0.5857   2.4780   0.7443 -1.204000 0.9471000 
1 1 1   15   11   15 o   8.1350   0.1959   8.3300   0.2546   7.9400   0.2979 0.3897000 0.3919000 
1 1 1   15   11   16 f   4.3610   0.3171   4.1270   0.4753   4.5940   0.4200 -0.4671000 0.6343000 
1 1 1   15   11   17 o   5.2420   0.2660   5.8470   0.3192   4.6370   0.4255 1.210000 0.5319000 
1 1 1   15   11   18 o   8.9220   0.1973   9.0290   0.2670   8.8140   0.2906 0.2151000 0.3946000 
1 1 1   15   11   19 o   22.380   0.1882   22.640   0.2625   22.120   0.2697 0.5207000 0.3763000 
1 1 1   15   11   20 o   9.5600   0.1990   9.7960   0.2684   9.3240   0.2939 0.4719000 0.3980000 
1 1 1   15   11   21 o   11.120   0.1860   11.170   0.2532   11.070   0.2727 0.9595000E-01 0.3721000 
1 1 1   15   11   22 o   7.2650   0.2326   7.3720   0.3102   7.1590   0.3468 0.2128000 0.4653000 
1 1 1   15   11   23 o   8.7440   0.2091   9.2180   0.2745   8.2710   0.3155 0.9468000 0.4182000 
1 1 1   15   11   24 o   6.6860   0.2529   6.7720   0.3183   6.6010   0.3930 0.1708000 0.5057000 
1 1 1   15   11   25 o   7.8280   0.2192   8.0660   0.2746   7.5900   0.3419 0.4754000 0.4385000 
1 1 1   15   11   26 o   6.1970   0.2642   6.1280   0.3473   6.2650   0.3981 -0.1365000 0.5283000 
1 1 1   15   11   27 o   4.7220   0.3423   4.9920   0.4247   4.4520   0.5370 0.5392000 0.6847000 
1 1 1   15   11   28 o   2.5510   0.5293   3.4300   0.7745   1.6720   0.7217 1.759000 1.059000 
1 1 1   15   11   29 o   3.5910   0.8142   4.3690   1.4260   2.8130   0.7853 1.556000 1.628000 
1 1 1   15   11   30 o   4.4580   0.7840   4.1850   1.4830   4.7310   0.5086 -0.5458000 1.568000 
1 1 1   15   11   31 o   4.4420   0.5275   3.9790   0.8778   4.9050   0.5853 -0.9256000 1.055000 
1 1 1   15   11   32 f   6.9680   0.3492   7.2730   0.5084   6.6620   0.4787 0.6116000 0.6983000 
1 1 1   15   11   33 o   8.7730   0.4440   8.7730   0.4440  ?   ?       ?      ? 
1 1 1   15   11   34 o   9.7130   0.4194   9.7130   0.4194  ?   ?       ?      ? 
1 1 1   15   11   35 o   2.3620   0.5453   2.9170   0.7727   1.8070   0.7697 1.110000 1.091000 
1 1 1   15   11   36 o   7.2070   0.2685   6.9250   0.3691   7.4900   0.3899 -0.5651000 0.5369000 
1 1 1   15   11   37 o   5.6540   0.3269   5.8160   0.4199   5.4920   0.5012 0.3242000 0.6539000 
1 1 1   15   11   38 f   13.740   0.1910   13.830   0.2584   13.640   0.2813 0.1919000 0.3820000 
1 1 1   15   11   39 o   5.4130   0.3501   5.6320   0.4675   5.1950   0.5213 0.4367000 0.7003000 
1 1 1   15   11   40 o   6.1530   0.3014   6.1240   0.4180   6.1820   0.4342 -0.5762000E-01 0.6027000 
1 1 1   15   11   41 o   4.0370   0.4592   4.1970   0.6154   3.8770   0.6817 0.3197000 0.9183000 
1 1 1   15   11   42 o   6.9670   0.2949   6.4070   0.4292   7.5270   0.4046 -1.120000 0.5899000 
1 1 1   15   11   43 o   9.0620   0.2443   9.0970   0.3399   9.0270   0.3510 0.7045000E-01 0.4886000 
1 1 1   15   11   44 o   11.730   0.2068   11.950   0.2817   11.510   0.3027 0.4364000 0.4135000 
1 1 1   15   11   45 o   1.8120   0.5532   2.0020   0.8220   1.6210   0.7406 0.3810000 1.106000 
1 1 1   15   11   46 f   12.120   0.2113   12.400   0.2909   11.840   0.3065 0.5622000 0.4225000 
1 1 1   15   11   47 o   6.7420   0.3192   6.6550   0.4412   6.8280   0.4613 -0.1729000 0.6383000 
1 1 1   15   11   48 o   3.0700   0.6505   3.2800   0.8156   2.8590   1.0140 0.4215000 1.301000 
1 1 1   15   11   49 o   7.0340   0.3504   6.6950   0.4454   7.3730   0.5410 -0.6773000 0.7008000 
1 1 1   15   11   50 o   3.2390   0.6131   3.5960   0.7868   2.8830   0.9405 0.7133000 1.226000 
1 1 1   15   11   51 f   5.5320   0.3818   5.8910   0.5013   5.1720   0.5761 0.7184000 0.7637000 
1 1 1   15   11   52 o   1.9530   0.5754   2.0260   0.8244   1.8800   0.8029 0.1459000 1.151000 
1 1 1   15   11   53 o   4.7310   0.4154   4.7700   0.5729   4.6930   0.6018 0.7638000E-01 0.8309000 
1 1 1   15   11   54 o   4.8090   0.3876   4.7230   0.5505   4.8950   0.5457 -0.1718000 0.7751000 
1 1 1   15   11   55 o   2.7250   0.6161   2.4390   0.9040   3.0100   0.8374 -0.5713000 1.232000 
1 1 1   15   11   56 o   7.4470   0.3248   7.5830   0.4366   7.3100   0.4811 0.2735000 0.6497000 
1 1 1   15   11   57 o   4.9030   0.3379   4.5500   0.4265   5.2570   0.5242 -0.7065000 0.6758000 
1 1 1   15   11   58 o   3.2570   0.4724   3.0910   0.5557   3.4230   0.7641 -0.3322000 0.9448000 
1 1 1   15   11   59 f   1.6890   0.5060   1.8370   0.7192   1.5400   0.7120 0.2970000 1.012000 
1 1 1   15   11   60 o   1.6760   0.5267   1.6140   0.6811   1.7370   0.8036 -0.1237000 1.053000 
1 1 1   15   11   61 o   7.0090   0.2851   7.0640   0.2995   6.9550   0.4852 0.1091000 0.5701000 
1 1 1   15   11   62 o   2.0330   0.5420   1.6460   0.6814   2.4200   0.8430 -0.7740000 1.084000 
1 1 1   15   11   63 o   2.4150   0.5439   2.1250   0.7131   2.7050   0.8216 -0.5798000 1.088000 
1 1 1   15   11   64 o   3.0390   0.5110   2.9260   0.6567   3.1530   0.7830 -0.2273000 1.022000 
1 1 1   15   11   65 o   3.0740   0.5024   2.5050   0.6869   3.6430   0.7334 -1.137000 1.005000 
1 1 1   15   11   66 o   1.8870   0.5346   1.9740   0.6945   1.8000   0.8128 0.1737000 1.069000 
1 1 1   15   11   67 o   2.7230   0.6476   2.6250   0.6679   2.8220   1.1100 -0.1973000 1.295000 
1 1 1   15   11   68 o   4.1180   0.4494   3.8930   0.4641   4.3420   0.7698 -0.4496000 0.8989000 
1 1 1   15   11   69 o   4.0740   0.4358   3.4550   0.5225   4.6920   0.6977 -1.237000 0.8717000 
1 1 1   15   11   70 o   2.5260   0.5951   2.0880   0.7305   2.9640   0.9396 -0.8761000 1.190000 
1 1 1   15   11   71 o   3.5880   0.5154   2.9020   0.6826   4.2750   0.7723 -1.373000 1.031000 
1 1 1   15   11   72 f   3.9400   0.4028   4.0170   0.4742   3.8630   0.6513 0.1537000 0.8056000 
1 1 1   15   11   73 o   2.5350   0.5476   2.4750   0.7098   2.5960   0.8339 -0.1212000 1.095000 
1 1 1   15   11   74 o   1.9470   0.5099   1.2550   0.5835   2.6390   0.8365 -1.384000 1.020000 
1 1 1   15   11   75 o   2.5830   0.5061   3.1450   0.5949   2.0220   0.8190 1.123000 1.012000 
1 1 1   15   11   76 o   1.7390   0.5162   1.5500   0.6722   1.9280   0.7836 -0.3775000 1.032000 
1 1 1   15   11   77 o   1.7240   0.5160   1.3710   0.6262   2.0770   0.8204 -0.7063000 1.032000 
1 1 1   15   11   78 o   2.9150   0.4985   3.6240   0.5612   2.2060   0.8241 1.419000 0.9970000 
1 1 1   15   11   79 o   2.6060   0.5355   2.9700   0.6003   2.2420   0.8870 0.7280000 1.071000 
1 1 1   15   11   80 o   3.3480   0.5114   3.9660   0.4602   2.7290   0.9134 1.237000 1.023000 
1 1 1   15   11   81 o   1.9580   0.5138   2.3130   0.7252   1.6030   0.7281 0.7093000 1.028000 
1 1 1   15   11   82 o   1.6300   0.4809   1.9320   0.7185   1.3270   0.6393 0.6055000 0.9618000 
1 1 1   15   11   83 o   2.1860   0.4798   1.2000   0.5646   3.1720   0.7758 -1.972000 0.9595000 
1 1 1   15   11   84 o   2.1040   0.5340   2.2940   0.7196   1.9130   0.7893 0.3802000 1.068000 
1 1 1   15   11   85 o   2.8990   0.4986   3.7480   0.5107   2.0500   0.8564 1.698000 0.9971000 
1 1 1   15   11   86 o   1.9620   0.5365   2.0750   0.7176   1.8490   0.7978 0.2257000 1.073000 
1 1 1   15   11   87 o   2.2520   0.5562   2.0000   0.7211   2.5040   0.8471 -0.5042000 1.112000 
1 1 1   15   11   88 o   1.5950   0.4954   1.4550   0.6402   1.7360   0.7563 -0.2813000 0.9908000 
1 1 1   15   11   89 o   3.4630   0.4724   3.1490   0.6209   3.7770   0.7122 -0.6281000 0.9448000 
1 1 1   15   11   90 o   1.7110   0.5152   1.4410   0.6446   1.9810   0.8038 -0.5404000 1.030000 
1 1 1   15   11   91 o   2.2460   0.5178   2.7890   0.7195   1.7030   0.7449 1.085000 1.036000 
1 1 1   15   13    0 o   15.500   0.2717   15.500   0.2717   15.500   0.2717 0.000000 0.000000 
1 1 1   15   13    1 o   4.2720   0.6437   4.1370   1.1650   4.4060   0.5474 -0.2690000 1.287000 
1 1 1   15   13    2 o   9.6770   0.3377   9.8030   0.6017   9.5520   0.3067 0.2512000 0.6754000 
1 1 1   15   13    3 o   7.2970   0.4216   6.7660   0.7594   7.8270   0.3664 -1.061000 0.8432000 
1 1 1   15   13    4 o   6.3230   0.2943   6.3630   0.4224   6.2820   0.4101 0.8091000E-01 0.5887000 
1 1 1   15   13    5 o   10.880   0.2072   10.840   0.2971   10.930   0.2889 -0.8860000E-01 0.4144000 
1 1 1   15   13    6 o   18.630   0.1921   18.720   0.2716   18.540   0.2717 0.1851000 0.3842000 
1 1 1   15   13    7 o   5.3750   0.3567   4.8400   0.5266   5.9100   0.4813 -1.070000 0.7134000 
1 1 1   15   13    8 o   6.1430   0.3165   6.0550   0.4100   6.2310   0.4822 -0.1765000 0.6329000 
1 1 1   15   13    9 o   2.5300   0.6013   2.6260   0.8156   2.4340   0.8838 0.1915000 1.203000 
1 1 1   15   13   10 o   6.3900   0.2946   6.8600   0.3945   5.9200   0.4376 0.9405000 0.5892000 
1 1 1   15   13   11 o   6.7780   0.2859   6.6620   0.4179   6.8940   0.3903 -0.2322000 0.5719000 
1 1 1   15   13   12 o   17.060   0.1944   16.800   0.2721   17.320   0.2778 -0.5243000 0.3889000 
1 1 1   15   13   13 o   4.1910   0.4626   3.6420   0.7374   4.7400   0.5589 -1.098000 0.9253000 
1 1 1   15   13   14 o   12.160   0.2084   12.340   0.2886   11.980   0.3008 0.3634000 0.4169000 
1 1 1   15   13   15 o   4.2870   0.4417   4.7200   0.5506   3.8540   0.6908 0.8655000 0.8834000 
1 1 1   15   13   16 f   12.460   0.2039   12.700   0.2880   12.220   0.2887 0.4847000 0.4079000 
1 1 1   15   13   17 o   7.6310   0.2721   7.5940   0.3857   7.6680   0.3839 -0.7323000E-01 0.5442000 
1 1 1   15   13   18 o   8.2740   0.2580   8.2480   0.3624   8.3000   0.3673 -0.5196000E-01 0.5160000 
1 1 1   15   13   19 o   4.3620   0.4300   4.6310   0.6024   4.0930   0.6138 0.5375000 0.8600000 
1 1 1   15   13   20 o   2.0690   0.5682   2.1190   0.8187   2.0190   0.7882 0.1001000 1.136000 
1 1 1   15   13   21 o   6.5730   0.3079   6.5740   0.4294   6.5730   0.4413 0.1110000E-02 0.6157000 
1 1 1   15   13   22 o   7.1770   0.2873   7.3950   0.3840   6.9590   0.4275 0.4364000 0.5746000 
1 1 1   15   13   23 o   5.5380   0.4070   4.9770   0.6683   6.0990   0.4646 -1.122000 0.8140000 
1 1 1   15   13   24 o   2.6110   0.5882   3.4440   0.8866   1.7790   0.7731 1.666000 1.176000 
1 1 1   15   13   25 o   5.3490   0.3873   4.9280   0.5974   5.7710   0.4930 -0.8426000 0.7745000 
1 1 1   15   13   26 o   5.1650   0.3984   5.1200   0.5385   5.2090   0.5873 -0.8888000E-01 0.7968000 
1 1 1   15   13   27 o   11.210   0.2294   11.340   0.3014   11.070   0.3458 0.2683000 0.4587000 
1 1 1   15   13   28 o   6.8980   0.5985   7.4120   0.4137   6.3850   1.1230 1.027000 1.197000 
1 1 1   15   13   29 o   10.700   0.3814   10.900   0.3283   10.490   0.6885 0.4080000 0.7627000 
1 1 1   15   13   30 o   6.2590   0.4331   6.9910   0.5920   5.5270   0.6324 1.464000 0.8662000 
1 1 1   15   13   31 o   7.2230   0.3307   7.2060   0.4505   7.2390   0.4841 -0.3303000E-01 0.6613000 
1 1 1   15   13   32 o   5.4470   0.4136   5.6470   0.5365   5.2470   0.6296 0.3993000 0.8272000 
1 1 1   15   13   33 o   2.2830   0.6229   2.0560   0.8493   2.5100   0.9115 -0.4547000 1.246000 
1 1 1   15   13   34 o   10.940   0.2517   11.110   0.3238   10.770   0.3854 0.3371000 0.5034000 
1 1 1   15   13   35 o   1.8700   0.5781   1.9520   0.8323   1.7880   0.8026 0.1633000 1.156000 
1 1 1   15   13   36 o   8.6060   0.2894   8.6690   0.3832   8.5440   0.4338 0.1250000 0.5788000 
1 1 1   15   13   37 o   5.3480   0.4835   5.6960   0.5600   5.0000   0.7884 0.6957000 0.9670000 
1 1 1   15   13   38 o   5.0260   0.4966   4.9360   0.6184   5.1160   0.7773 -0.1798000 0.9932000 
1 1 1   15   13   39 f   10.070   0.2702   10.450   0.3420   9.6850   0.4184 0.7678000 0.5405000 
1 1 1   15   13   40 o   2.2630   0.6329   2.3170   0.8975   2.2090   0.8926 0.1077000 1.266000 
1 1 1   15   13   41 o   3.0630   0.6484   3.2630   0.8951   2.8630   0.9383 0.3999000 1.297000 
1 1 1   15   13   42 o   2.0920   0.6183   2.2800   0.9031   1.9040   0.8447 0.3759000 1.237000 
1 1 1   15   13   43 o   6.1830   0.4075   5.8640   0.5544   6.5010   0.5975 -0.6367000 0.8151000 
1 1 1   15   13   44 f   2.3410   0.6255   2.7260   0.9338   1.9560   0.8325 0.7700000 1.251000 
1 1 1   15   13   45 o   7.2890   0.3156   7.2970   0.4470   7.2800   0.4456 0.1717000E-01 0.6312000 
1 1 1   15   13   46 o   3.9870   0.5649   3.8730   0.8161   4.1000   0.7812 -0.2273000 1.130000 
1 1 1   15   13   47 f   9.0530   0.3412   8.8870   0.5657   9.2190   0.3818 -0.3313000 0.6825000 
1 1 1   15   13   48 o   3.7170   0.5460   3.9900   0.6778   3.4450   0.8562 0.5453000 1.092000 
1 1 1   15   13   49 f   2.5700   0.6312   2.2100   0.8349   2.9300   0.9469 -0.7194000 1.262000 
1 1 1   15   13   50 o   2.9250   0.6211   2.3440   0.8494   3.5050   0.9065 -1.161000 1.242000 
1 1 1   15   13   51 o   2.4790   0.6368   2.7280   0.9411   2.2310   0.8583 0.4976000 1.274000 
1 1 1   15   13   52 f   2.5530   0.6125   3.1400   0.9126   1.9660   0.8173 1.174000 1.225000 
1 1 1   15   13   53 o   2.7530   0.5984   2.4880   0.8565   3.0180   0.8358 -0.5299000 1.197000 
1 1 1   15   13   54 o   1.9670   0.5664   1.8200   0.7641   2.1140   0.8362 -0.2945000 1.133000 
1 1 1   15   13   55 o   1.6400   0.5127   1.4480   0.6629   1.8320   0.7824 -0.3845000 1.025000 
1 1 1   15   13   56 o   1.9090   0.5772   1.5910   0.6984   2.2280   0.9191 -0.6372000 1.154000 
1 1 1   15   13   57 o   2.4910   0.5967   2.8600   0.7927   2.1210   0.8922 0.7391000 1.193000 
1 1 1   15   13   58 o   3.3360   0.5353   2.7600   0.8174   3.9120   0.6914 -1.152000 1.071000 
1 1 1   15   13   59 o   1.6650   0.5066   2.0530   0.8004   1.2770   0.6212 0.7765000 1.013000 
1 1 1   15   13   60 o   5.2600   0.4099   5.2430   0.4815   5.2780   0.6636 -0.3544000E-01 0.8199000 
1 1 1   15   13   61 o   3.3280   0.5835   2.7800   0.7790   3.8760   0.8690 -1.095000 1.167000 
1 1 1   15   13   62 o   3.4730   0.5438   3.9280   0.6500   3.0190   0.8720 0.9088000 1.088000 
1 1 1   15   13   63 o   3.9850   0.4483   3.7140   0.6241   4.2550   0.6437 -0.5410000 0.8966000 
1 1 1   15   13   64 o   1.9100   0.5248   2.3410   0.7879   1.4790   0.6934 0.8627000 1.050000 
1 1 1   15   13   65 o   7.2780   0.3151   6.8770   0.4196   7.6790   0.4701 -0.8021000 0.6301000 
1 1 1   15   13   66 o   1.8180   0.5399   1.6030   0.6953   2.0340   0.8263 -0.4307000 1.080000 
1 1 1   15   13   67 o   5.8270   0.3525   5.1330   0.4800   6.5220   0.5164 -1.389000 0.7050000 
1 1 1   15   13   68 o   1.9110   0.5575   1.8440   0.7603   1.9770   0.8157 -0.1331000 1.115000 
1 1 1   15   13   69 o   2.0550   0.5281   2.4910   0.7544   1.6190   0.7392 0.8716000 1.056000 
1 1 1   15   13   70 o   2.2420   0.6622   1.6500   0.6992   2.8330   1.1250 -1.182000 1.324000 
1 1 1   15   13   71 o   4.7120   0.4309   3.9700   0.5480   5.4550   0.6650 -1.485000 0.8617000 
1 1 1   15   13   72 f   2.3070   0.5738   1.9620   0.7543   2.6510   0.8648 -0.6892000 1.148000 
1 1 1   15   13   73 o   2.7460   0.5818   2.9770   0.7948   2.5150   0.8500 0.4615000 1.164000 
1 1 1   15   13   74 o   2.3140   0.5783   2.3570   0.7398   2.2710   0.8892 0.8617000E-01 1.157000 
1 1 1   15   13   75 o   2.0020   0.5683   1.8360   0.7163   2.1690   0.8825 -0.3329000 1.137000 
1 1 1   15   13   76 o   2.5690   0.5159   3.3050   0.6193   1.8320   0.8252 1.474000 1.032000 
1 1 1   15   13   77 o   1.7370   0.5237   1.6520   0.7010   1.8220   0.7782 -0.1697000 1.047000 
1 1 1   15   13   78 o   2.4240   0.5627   2.0150   0.7513   2.8320   0.8378 -0.8171000 1.125000 
1 1 1   15   13   79 f   2.0430   0.5407   1.7200   0.6981   2.3650   0.8259 -0.6451000 1.081000 
1 1 1   15   13   80 o   2.0040   0.5347   1.4290   0.6414   2.5800   0.8558 -1.151000 1.069000 
1 1 1   15   13   81 o   2.0290   0.5552   1.8390   0.7174   2.2190   0.8475 -0.3805000 1.110000 
1 1 1   15   13   82 o   1.5890   0.5097   1.4630   0.6449   1.7150   0.7894 -0.2521000 1.019000 
1 1 1   15   13   83 o   2.0060   0.5654   1.8820   0.7139   2.1300   0.8769 -0.2477000 1.131000 
1 1 1   15   13   84 o   2.2510   0.5462   2.3620   0.6992   2.1410   0.8394 0.2210000 1.092000 
1 1 1   15   13   85 f   2.1290   0.5574   1.9190   0.7087   2.3400   0.8606 -0.4217000 1.115000 
1 1 1   15   13   86 o   2.3440   0.5515   1.8330   0.7060   2.8550   0.8475 -1.022000 1.103000 
1 1 1   15   13   87 o   2.2900   0.5976   1.8630   0.8189   2.7170   0.8704 -0.8538000 1.195000 
1 1 1   15   15    0 o   5.9230   0.5517   5.9230   0.5517   5.9230   0.5517 0.000000 0.000000 
1 1 1   15   15    1 o   5.8880   0.4010   5.5600   0.5984   6.2170   0.5339 -0.6569000 0.8019000 
1 1 1   15   15    2 o   10.680   0.2633   10.520   0.3763   10.850   0.3683 -0.3298000 0.5265000 
1 1 1   15   15    3 o   9.4100   0.2761   9.1880   0.3979   9.6330   0.3827 -0.4452000 0.5521000 
1 1 1   15   15    4 o   9.0010   0.2813   9.1630   0.3995   8.8390   0.3960 0.3244000 0.5625000 
1 1 1   15   15    5 o   6.5760   0.3542   6.9320   0.4874   6.2200   0.5141 0.7113000 0.7084000 
1 1 1   15   15    6 o   10.110   0.2725   10.100   0.3973   10.110   0.3730 -0.8890000E-02 0.5449000 
1 1 1   15   15    7 o   7.8390   0.3128   7.9130   0.4728   7.7650   0.4095 0.1485000 0.6255000 
1 1 1   15   15    8 o   7.7340   0.3285   7.8680   0.4548   7.5990   0.4742 0.2687000 0.6571000 
1 1 1   15   15    9 o   9.5820   0.2828   9.8690   0.3933   9.2950   0.4064 0.5739000 0.5655000 
1 1 1   15   15   10 o   5.8640   0.4175   5.3660   0.6782   6.3610   0.4872 -0.9954000 0.8350000 
1 1 1   15   15   11 o   2.1230   0.6961   2.5190   1.1440   1.7270   0.7941 0.7922000 1.392000 
1 1 1   15   15   12 o   7.5590   0.5197   6.7860   0.9412   8.3330   0.4410 -1.547000 1.039000 
1 1 1   15   15   13 o   2.8080   0.7792   2.9250   1.2420   2.6910   0.9413 0.2343000 1.558000 
1 1 1   15   15   14 o   9.9700   0.4192   9.8690   0.7457   10.070   0.3833 -0.2012000 0.8384000 
1 1 1   15   15   15 o   5.4850   0.4558   5.3210   0.6884   5.6480   0.5976 -0.3273000 0.9116000 
1 1 1   15   15   16 o   2.4150   0.6581   2.0520   0.9279   2.7780   0.9336 -0.7257000 1.316000 
1 1 1   15   15   17 o   4.9520   0.5650   5.0140   0.8976   4.8900   0.6866 0.1241000 1.130000 
1 1 1   15   15   18 o   2.0770   0.6464   1.9060   0.8908   2.2480   0.9369 -0.3429000 1.293000 
1 1 1   15   15   19 o   6.8060   0.3985   7.4190   0.4980   6.1920   0.6224 1.227000 0.7971000 
1 1 1   15   15   20 o   3.5090   0.6384   3.4270   0.9215   3.5900   0.8837 -0.1622000 1.277000 
1 1 1   15   15   21 o   3.2750   0.7034   2.8200   0.9640   3.7300   1.0240 -0.9092000 1.407000 
1 1 1   15   15   22 o   8.7890   0.4278   8.7890   0.4278  ?   ?       ?      ? 
1 1 1   15   15   23 o   3.8250   0.7361   4.7550   0.7296   2.8960   1.2790 1.859000 1.472000 
1 1 1   15   15   24 f   5.1380   0.5112   5.5820   0.6462   4.6940   0.7922 0.8882000 1.022000 
1 1 1   15   15   25 o   6.3410   0.4183   5.7250   0.6743   6.9570   0.4950 -1.232000 0.8365000 
1 1 1   15   15   26 o   6.3090   0.4910   6.4010   0.8109   6.2160   0.5538 0.1852000 0.9820000 
1 1 1   15   15   27 f   8.9070   0.3234   8.8360   0.4648   8.9770   0.4497 -0.1410000 0.6467000 
1 1 1   15   15   28 o   6.4570   0.4338   6.1460   0.5754   6.7670   0.6493 -0.6212000 0.8676000 
1 1 1   15   15   29 o   10.910   0.2862   10.770   0.3780   11.050   0.4300 -0.2756000 0.5725000 
1 1 1   15   15   30 o   2.4090   0.6810   2.5730   0.9886   2.2450   0.9369 0.3280000 1.362000 
1 1 1   15   15   31 o   5.4160   0.4893   5.1060   0.7158   5.7270   0.6673 -0.6212000 0.9786000 
1 1 1   15   15   32 o   3.0740   0.7314   2.9840   1.0080   3.1630   1.0600 -0.1789000 1.463000 
1 1 1   15   15   33 o   6.9160   0.3911   6.4360   0.5640   7.3950   0.5419 -0.9588000 0.7821000 
1 1 1   15   15   34 o   1.8830   0.5985   1.9990   0.8732   1.7680   0.8186 0.2312000 1.197000 
1 1 1   15   15   35 o   5.5870   0.4677   5.5680   0.6424   5.6060   0.6799 -0.3838000E-01 0.9353000 
1 1 1   15   15   36 o   2.9720   0.6920   3.2210   0.9688   2.7240   0.9885 0.4976000 1.384000 
1 1 1   15   15   37 o   2.5580   0.6671   2.9240   0.9664   2.1930   0.9199 0.7307000 1.334000 
1 1 1   15   15   38 o   2.6300   0.6910   2.3810   0.9073   2.8790   1.0420 -0.4982000 1.382000 
1 1 1   15   15   39 o   3.2440   0.7138   3.0870   0.9392   3.4020   1.0750 -0.3144000 1.428000 
1 1 1   15   15   40 o   2.6470   0.7009   2.6810   0.9414   2.6120   1.0390 0.6854000E-01 1.402000 
1 1 1   15   15   41 o   3.7880   0.6663   4.0340   0.7757   3.5420   1.0840 0.4916000 1.333000 
1 1 1   15   15   42 o   3.6430   0.6601   3.3650   0.8909   3.9220   0.9744 -0.5570000 1.320000 
1 1 1   15   15   43 o   2.4370   0.6674   2.1780   0.8758   2.6960   1.0070 -0.5185000 1.335000 
1 1 1   15   15   44 o   5.8180   0.5212   5.8180   0.5212  ?   ?       ?      ? 
1 1 1   15   15   45 o   1.9630   0.6048   1.8580   0.7924   2.0670   0.9139 -0.2091000 1.210000 
1 1 1   15   15   46 o   2.2960   0.6433   1.7170   0.7633   2.8760   1.0360 -1.159000 1.287000 
1 1 1   15   15   47 o   1.9340   0.6009   1.8000   0.7740   2.0690   0.9194 -0.2692000 1.202000 
1 1 1   15   15   48 o   2.3310   0.6479   1.9460   0.7907   2.7170   1.0270 -0.7706000 1.296000 
1 1 1   15   15   49 o   4.6050   0.5135   3.9110   0.6371   5.2980   0.8055 -1.387000 1.027000 
1 1 1   15   15   50 o   2.9700   0.6014   2.3470   0.8296   3.5930   0.8709 -1.246000 1.203000 
1 1 1   15   15   51 o   2.8880   0.6700   3.1330   0.7398   2.6420   1.1170 0.4910000 1.340000 
1 1 1   15   15   52 o   2.4330   0.5714   1.3990   0.6506   3.4670   0.9395 -2.067000 1.143000 
1 1 1   15   15   53 o   2.0930   0.5545   2.3940   0.7876   1.7910   0.7807 0.6033000 1.109000 
1 1 1   15   15   54 o   4.0080   0.4595   3.3760   0.6850   4.6410   0.6128 -1.265000 0.9190000 
1 1 1   15   15   55 o   2.0360   0.5530   1.5080   0.6743   2.5650   0.8766 -1.057000 1.106000 
1 1 1   15   15   56 o   3.6660   0.4915   2.9400   0.7295   4.3930   0.6591 -1.454000 0.9831000 
1 1 1   15   15   57 o   2.6430   0.5530   3.1490   0.6988   2.1370   0.8573 1.013000 1.106000 
1 1 1   15   15   58 o   1.8660   0.5305   2.1710   0.7776   1.5610   0.7219 0.6095000 1.061000 
1 1 1   15   15   59 o   2.0800   0.5419   2.4720   0.7694   1.6870   0.7632 0.7842000 1.084000 
1 1 1   15   15   60 o   2.2180   0.5754   1.8850   0.7388   2.5510   0.8824 -0.6657000 1.151000 
1 1 1   15   15   61 o   2.1250   0.5600   2.3840   0.7849   1.8660   0.7988 0.5176000 1.120000 
1 1 1   15   15   62 o   3.6510   0.4953   3.6580   0.5817   3.6440   0.8019 0.1454000E-01 0.9907000 
1 1 1   15   15   63 o   2.5230   0.6287   2.1000   0.7557   2.9460   1.0050 -0.8457000 1.257000 
1 1 1   15   15   64 o   1.3760   0.4584   1.3040   0.6084   1.4480   0.6857 -0.1438000 0.9167000 
1 1 1   15   15   65 o   2.1790   0.5989   1.7850   0.8134   2.5730   0.8792 -0.7882000 1.198000 
1 1 1   15   15   66 o   1.8740   0.5617   1.5220   0.7264   2.2270   0.8569 -0.7046000 1.123000 
1 1 1   15   15   67 o   2.8790   0.5947   3.8110   0.8696   1.9470   0.8116 1.865000 1.189000 
1 1 1   15   15   68 o   2.4880   0.5947   1.6280   0.7669   3.3480   0.9091 -1.720000 1.189000 
1 1 1   15   15   69 o   3.4170   0.5775   3.5450   0.6591   3.2890   0.9486 0.2556000 1.155000 
1 1 1   15   15   70 o   2.3180   0.5969   2.4320   0.7999   2.2040   0.8861 0.2276000 1.194000 
1 1 1   15   15   71 o   3.1310   0.5537   2.9190   0.7755   3.3430   0.7907 -0.4245000 1.107000 
1 1 1   15   15   72 o   3.3710   0.5270   4.0680   0.6119   2.6740   0.8583 1.394000 1.054000 
1 1 1   15   15   73 o   1.8670   0.5864   1.7560   0.7437   1.9770   0.9067 -0.2218000 1.173000 
1 1 1   15   15   74 o   2.6230   0.6117   2.8830   0.7834   2.3630   0.9396 0.5199000 1.223000 
1 1 1   15   15   75 o   3.0450   0.5692   3.2970   0.7525   2.7940   0.8543 0.5035000 1.138000 
1 1 1   15   15   76 o   1.6690   0.5182   1.4860   0.6871   1.8520   0.7759 -0.3659000 1.036000 
1 1 1   15   15   77 o   1.8600   0.5838   1.9680   0.8498   1.7510   0.8007 0.2167000 1.168000 
1 1 1   15   15   78 o   1.5130   0.5114   1.5940   0.7497   1.4320   0.6957 0.1622000 1.023000 
1 1 1   15   15   79 o   2.0310   0.6043   2.3940   0.9208   1.6670   0.7828 0.7263000 1.209000 
1 1 1   15   15   80 o   1.6050   0.5199   1.4600   0.7018   1.7500   0.7672 -0.2896000 1.040000 
1 1 1   15   15   81 o   2.2570   0.5698   2.2660   0.7476   2.2490   0.8600 0.1681000E-01 1.140000 
1 1 1   15   15   82 o   2.2300   0.5557   1.7440   0.7211   2.7160   0.8457 -0.9723000 1.111000 
1 1 1   15   17    0 o   3.5300   1.0320   3.5300   1.0320   3.5300   1.0320 0.000000 0.000000 
1 1 1   15   17    1 o   3.3410   0.7343   2.9530   1.0580   3.7290   1.0180 -0.7766000 1.469000 
1 1 1   15   17    2 o   5.1660   0.5776   5.6780   0.7355   4.6540   0.8909 1.024000 1.155000 
1 1 1   15   17    3 o   5.0870   0.5832   5.3970   0.7705   4.7760   0.8758 0.6206000 1.166000 
1 1 1   15   17    4 o   2.6040   0.7235   2.5700   1.0250   2.6370   1.0210 -0.6687000E-01 1.447000 
1 1 1   15   17    5 o   7.4690   0.4124   7.5210   0.5759   7.4170   0.5904 0.1043000 0.8248000 
1 1 1   15   17    6 o   3.9920   0.7024   3.6720   1.0460   4.3130   0.9376 -0.6407000 1.405000 
1 1 1   15   17    7 o   2.9300   0.7336   2.6470   1.0510   3.2130   1.0230 -0.5661000 1.467000 
1 1 1   15   17    8 o   3.6410   0.7733   3.2230   1.1860   4.0600   0.9924 -0.8370000 1.547000 
1 1 1   15   17    9 o   7.9860   0.4298   7.6200   0.6852   8.3520   0.5191 -0.7321000 0.8596000 
1 1 1   15   17   10 o   3.0190   0.7619   3.6930   1.1640   2.3450   0.9830 1.347000 1.524000 
1 1 1   15   17   11 o   8.2030   0.3747   8.0620   0.5523   8.3440   0.5066 -0.2812000 0.7494000 
1 1 1   15   17   12 o   3.7820   0.7419   4.1450   1.0680   3.4190   1.0300 0.7262000 1.484000 
1 1 1   15   17   13 o   3.2360   0.7465   3.4010   1.0760   3.0700   1.0350 0.3314000 1.493000 
1 1 1   15   17   14 o   2.7690   0.8310   2.3990   1.0270   3.1390   1.3070 -0.7396000 1.662000 
1 1 1   15   17   15 o   6.0490   0.7778   7.3350   0.6571   4.7630   1.4100 2.572000 1.556000 
1 1 1   15   17   16 o   6.1220   0.5142   5.4250   0.8203   6.8190   0.6204 -1.395000 1.028000 
1 1 1   15   17   17 o   4.7260   0.6408   5.7120   0.8234   3.7410   0.9822 1.971000 1.282000 
1 1 1   15   17   18 o   9.7400   0.3356   10.400   0.4965   9.0790   0.4515 1.321000 0.6711000 
1 1 1   15   17   19 o   3.0310   0.7145   3.5020   1.0310   2.5590   0.9894 0.9429000 1.429000 
1 1 1   15   17   20 o   8.7690   0.3409   9.0240   0.4813   8.5130   0.4829 0.5106000 0.6818000 
1 1 1   15   17   21 o   10.950   0.3360   10.170   0.4426   11.720   0.5057 -1.557000 0.6721000 
1 1 1   15   17   22 o   3.6740   0.7721   3.5560   1.2330   3.7910   0.9299 -0.2345000 1.544000 
1 1 1   15   17   23 f   2.8590   0.6888   3.6050   1.0470   2.1130   0.8960 1.492000 1.378000 
1 1 1   15   17   24 o   4.4430   0.6764   5.4700   0.7096   3.4160   1.1520 2.053000 1.353000 
1 1 1   15   17   25 f   6.9250   0.4351   6.9480   0.5762   6.9030   0.6521 0.4590000E-01 0.8701000 
1 1 1   15   17   26 o   4.3400   0.6010   4.4680   0.8826   4.2110   0.8161 0.2567000 1.202000 
1 1 1   15   17   27 o   5.7200   0.6302   6.1330   0.7739   5.3060   0.9948 0.8264000 1.260000 
1 1 1   15   17   28 f   3.1110   0.7583   2.6770   1.0880   3.5460   1.0560 -0.8690000 1.517000 
1 1 1   15   17   29 o   3.4290   0.6837   2.3890   1.0080   4.4700   0.9241 -2.080000 1.367000 
1 1 1   15   17   30 o   4.4110   0.7323   4.1990   1.0770   4.6230   0.9928 -0.4237000 1.465000 
1 1 1   15   17   31 o   2.8040   0.7468   2.9650   1.0850   2.6430   1.0260 0.3218000 1.494000 
1 1 1   15   17   32 o   2.9940   0.7515   3.2530   1.0910   2.7340   1.0340 0.5188000 1.503000 
1 1 1   15   17   33 o   4.6140   0.6234   4.1530   0.8443   5.0750   0.9173 -0.9222000 1.247000 
1 1 1   15   17   34 o   5.6770   0.5145   4.5340   0.7141   6.8200   0.7408 -2.286000 1.029000 
1 1 1   15   17   35 f   10.350   0.3365   10.280   0.4469   10.430   0.5033 -0.1575000 0.6730000 
1 1 1   15   17   36 o   2.8400   0.6689   3.4240   0.9167   2.2560   0.9744 1.168000 1.338000 
1 1 1   15   17   37 o   7.7060   0.3712   6.8050   0.4861   8.6070   0.5612 -1.802000 0.7424000 
1 1 1   15   17   38 o   3.1280   0.6592   2.1050   0.8749   4.1510   0.9864 -2.046000 1.318000 
1 1 1   15   17   39 o   2.6480   0.7113   2.3330   0.8919   2.9630   1.1080 -0.6300000 1.423000 
1 1 1   15   17   40 o   2.6710   0.6800   1.9700   0.8547   3.3720   1.0580 -1.402000 1.360000 
1 1 1   15   17   41 o   2.4520   0.6325   2.9200   0.8886   1.9840   0.9003 0.9360000 1.265000 
1 1 1   15   17   42 o   2.6280   0.6389   1.5350   0.7068   3.7220   1.0650 -2.187000 1.278000 
1 1 1   15   17   43 o   1.9940   0.6034   1.9840   0.7897   2.0040   0.9126 -0.1988000E-01 1.207000 
1 1 1   15   17   44 o   2.8770   0.6679   1.9830   0.7810   3.7700   1.0840 -1.786000 1.336000 
1 1 1   15   17   45 o   2.4740   0.8134   2.4740   0.8134  ?   ?       ?      ? 
1 1 1   15   17   46 o   1.9550   0.7684   1.9550   0.7684  ?   ?       ?      ? 
1 1 1   15   17   47 o   2.7330   0.6793   2.7040   0.7780   2.7630   1.1140 -0.5908000E-01 1.359000 
1 1 1   15   17   48 o   2.1760   0.6075   2.3030   0.7842   2.0500   0.9282 0.2526000 1.215000 
1 1 1   15   17   49 o   2.2060   0.6163   2.3020   0.7834   2.1100   0.9517 0.1919000 1.233000 
1 1 1   15   17   50 o   2.4530   0.6701   1.8830   0.7629   3.0230   1.1020 -1.140000 1.340000 
1 1 1   15   17   51 o   2.1760   0.6487   1.4090   0.6509   2.9430   1.1220 -1.534000 1.297000 
1 1 1   15   17   52 o   1.9660   0.6105   1.6640   0.7132   2.2670   0.9911 -0.6025000 1.221000 
1 1 1   15   17   53 o   3.1510   0.5929   2.9240   0.7283   3.3770   0.9359 -0.4522000 1.186000 
1 1 1   15   17   54 o   2.5640   0.5998   1.8350   0.7408   3.2920   0.9436 -1.457000 1.200000 
1 1 1   15   17   55 o   2.5360   0.6119   2.3470   0.7645   2.7260   0.9556 -0.3792000 1.224000 
1 1 1   15   17   56 o   2.3150   0.5905   1.5880   0.6979   3.0430   0.9526 -1.455000 1.181000 
1 1 1   15   17   57 o   3.6870   0.4739   2.9600   0.7137   4.4130   0.6236 -1.453000 0.9477000 
1 1 1   15   17   58 o   1.6240   0.5099   1.5540   0.6860   1.6940   0.7545 -0.1405000 1.020000 
1 1 1   15   17   59 o   2.0190   0.5648   1.8490   0.7442   2.1890   0.8497 -0.3391000 1.130000 
1 1 1   15   17   60 o   1.9850   0.5632   1.8280   0.7486   2.1410   0.8415 -0.3126000 1.126000 
1 1 1   15   17   61 o   2.5390   0.6081   2.5340   0.7821   2.5430   0.9313 -0.9208000E-02 1.216000 
1 1 1   15   17   62 o   2.6120   0.6135   2.4710   0.7811   2.7530   0.9463 -0.2813000 1.227000 
1 1 1   15   17   63 o   1.7660   0.5399   1.8480   0.7472   1.6830   0.7795 0.1651000 1.080000 
1 1 1   15   17   64 o   2.2350   0.5340   2.7530   0.7525   1.7160   0.7579 1.037000 1.068000 
1 1 1   15   17   65 o   1.6000   0.5104   1.2890   0.6112   1.9110   0.8176 -0.6219000 1.021000 
1 1 1   15   17   66 o   4.1600   0.4395   3.8390   0.5986   4.4820   0.6438 -0.6435000 0.8791000 
1 1 1   15   17   67 f   1.9860   0.5748   1.5910   0.6885   2.3820   0.9205 -0.7913000 1.150000 
1 1 1   15   17   68 o   3.4390   0.6409   4.6360   0.9398   2.2430   0.8717 2.392000 1.282000 
1 1 1   15   17   69 o   2.3680   0.6606   3.1360   1.0890   1.6000   0.7486 1.536000 1.321000 
1 1 1   15   17   70 o   2.1600   0.6250   2.3350   0.9102   1.9860   0.8569 0.3494000 1.250000 
1 1 1   15   17   71 o   2.8680   0.6462   2.4430   0.9208   3.2920   0.9068 -0.8491000 1.292000 
1 1 1   15   17   72 o   1.8340   0.5818   2.0480   0.8772   1.6200   0.7647 0.4281000 1.164000 
1 1 1   15   17   73 o   1.8270   0.5750   1.7430   0.7972   1.9120   0.8288 -0.1692000 1.150000 
1 1 1   15   17   74 o   1.8270   0.5826   1.9150   0.8479   1.7400   0.7992 0.1754000 1.165000 
1 1 1   15   17   75 o   2.5650   0.6336   2.3100   0.7859   2.8210   0.9942 -0.5107000 1.267000 
1 1 1   15   17   76 o   1.5220   0.5040   1.4710   0.6784   1.5730   0.7456 -0.1021000 1.008000 
1 1 1   15   17   77 o   2.6760   1.0910  ?   ?    2.6760   1.0910      ?      ? 
1 1 1   15   19    0 o   5.2260   0.8463   5.2260   0.8463   5.2260   0.8463 0.000000 0.000000 
1 1 1   15   19    1 o   3.2400   0.8215   3.1190   1.0710   3.3600   1.2460 -0.2413000 1.643000 
1 1 1   15   19    2 o   7.2480   0.5258   7.4160   0.5917   7.0790   0.8693 0.3373000 1.052000 
1 1 1   15   19    3 o   2.8100   1.0450   2.8100   1.0450  ?   ?       ?      ? 
1 1 1   15   19    4 o   2.8150   1.0390   2.8150   1.0390  ?   ?       ?      ? 
1 1 1   15   19    5 o   3.2000   0.7331   3.9230   1.0070   2.4780   1.0650 1.445000 1.466000 
1 1 1   15   19    6 o   2.8640   0.7642   3.1320   1.0690   2.5960   1.0930 0.5358000 1.528000 
1 1 1   15   19    7 o   4.3700   0.6420   4.9690   0.8545   3.7710   0.9584 1.198000 1.284000 
1 1 1   15   19    8 o   4.8730   0.5810   4.6500   0.9257   5.0970   0.7025 -0.4470000 1.162000 
1 1 1   15   19    9 o   3.3340   0.7094   3.9490   1.0120   2.7190   0.9948 1.230000 1.419000 
1 1 1   15   19   10 o   2.2020   0.6640   2.5070   1.0180   1.8970   0.8529 0.6102000 1.328000 
1 1 1   15   19   11 o   4.0650   0.6709   4.4340   0.9474   3.6950   0.9502 0.7386000 1.342000 
1 1 1   15   19   12 o   3.1920   0.7232   2.8230   1.0380   3.5620   1.0070 -0.7395000 1.446000 
1 1 1   15   19   13 o   3.7000   0.7056   3.9920   1.0140   3.4090   0.9811 0.5826000 1.411000 
1 1 1   15   19   14 o   2.6750   0.6330   1.7810   0.8411   3.5700   0.9463 -1.788000 1.266000 
1 1 1   15   19   15 f   3.0830   0.6296   2.1400   0.8609   4.0260   0.9188 -1.886000 1.259000 
1 1 1   15   19   16 o   4.7180   0.5031   4.6030   0.6840   4.8340   0.7381 -0.2307000 1.006000 
1 1 1   15   19   17 o   2.2920   0.6524   2.2900   0.9095   2.2950   0.9357 -0.5153000E-02 1.305000 
1 1 1   15   19   18 o   4.7480   0.5543   4.3710   0.8929   5.1250   0.6570 -0.7543000 1.109000 
1 1 1   15   19   19 o   3.9050   0.5784   3.0170   0.9109   4.7930   0.7131 -1.775000 1.157000 
1 1 1   15   19   20 o   2.2330   0.6732   2.0880   0.8645   2.3790   1.0320 -0.2918000 1.346000 
1 1 1   15   19   21 o   3.4390   0.7384   2.4040   0.8972   4.4730   1.1730 -2.069000 1.477000 
1 1 1   15   19   22 o   2.1570   0.5995   1.7640   0.7831   2.5500   0.9079 -0.7865000 1.199000 
1 1 1   15   19   23 o   2.8650   0.6279   2.3240   0.8883   3.4060   0.8876 -1.082000 1.256000 
1 1 1   15   19   24 o   2.8840   0.6123   2.1750   0.8606   3.5920   0.8711 -1.418000 1.225000 
1 1 1   15   19   25 o   2.4360   0.6142   2.5820   0.8516   2.2900   0.8853 0.2929000 1.228000 
1 1 1   15   19   26 o   1.7590   0.5442   2.0360   0.8269   1.4820   0.7079 0.5543000 1.088000 
1 1 1   15   19   27 o   3.7650   0.6680   2.8020   0.8254   4.7270   1.0510 -1.924000 1.336000 
1 1 1   15   19   28 o   2.5370   0.6797   1.8900   0.7864   3.1830   1.1090 -1.293000 1.359000 
1 1 1   15   19   29 o   3.6040   0.7167   2.9380   0.8355   4.2690   1.1650 -1.332000 1.433000 
1 1 1   15   19   30 o   4.4980   0.5769   2.7020   0.8291   6.2930   0.8024 -3.591000 1.154000 
1 1 1   15   19   31 o   3.7300   0.6311   2.3740   0.8239   5.0850   0.9563 -2.711000 1.262000 
1 1 1   15   19   32 o   4.7980   0.6192   3.6180   0.7953   5.9780   0.9492 -2.360000 1.238000 
1 1 1   15   19   33 o   3.6870   0.6936   3.1520   0.8482   4.2210   1.0980 -1.069000 1.387000 
1 1 1   15   19   34 o   2.0570   0.6329   1.2830   0.6234   2.8300   1.1020 -1.548000 1.266000 
1 1 1   15   19   35 o   2.6910   0.7145   2.3730   0.8190   3.0080   1.1710 -0.6349000 1.429000 
1 1 1   15   19   36 o   2.2250   0.6696   1.8370   0.7598   2.6120   1.1030 -0.7754000 1.339000 
1 1 1   15   19   37 o   1.9090   0.6149   1.3840   0.6530   2.4350   1.0420 -1.052000 1.230000 
1 1 1   15   19   38 o   1.4270   0.6596   1.4270   0.6596  ?   ?       ?      ? 
1 1 1   15   19   39 o   2.7800   0.7972   2.7800   0.7972  ?   ?       ?      ? 
1 1 1   15   19   40 o   2.1480   0.6406   2.1920   0.8185   2.1040   0.9857 0.8864000E-01 1.281000 
1 1 1   15   19   41 o   2.6230   0.6857   2.4450   0.8454   2.8010   1.0800 -0.3566000 1.371000 
1 1 1   15   19   42 o   2.9300   0.6912   2.3780   0.8319   3.4820   1.1040 -1.104000 1.382000 
1 1 1   15   19   43 o   1.8900   0.5817   2.0110   0.7934   1.7690   0.8510 0.2422000 1.163000 
1 1 1   15   19   44 o   4.0410   0.5888   2.5080   0.8216   5.5750   0.8436 -3.067000 1.178000 
1 1 1   15   19   45 o   2.3140   0.6295   2.4750   0.7792   2.1540   0.9889 0.3212000 1.259000 
1 1 1   15   19   46 o   3.1170   0.7097   2.1450   0.7823   4.0890   1.1840 -1.944000 1.419000 
1 1 1   15   19   47 o   2.0880   0.6356   1.7130   0.7227   2.4630   1.0460 -0.7493000 1.271000 
1 1 1   15   19   48 o   2.3270   0.6659   2.0200   0.7819   2.6350   1.0780 -0.6144000 1.332000 
1 1 1   15   19   49 o   2.4440   0.6689   1.5220   0.6872   3.3660   1.1480 -1.844000 1.338000 
1 1 1   15   19   50 o   3.8480   0.6356   3.1370   0.7411   4.5590   1.0330 -1.422000 1.271000 
1 1 1   15   19   51 o   4.6260   0.5334   3.5800   0.6580   5.6720   0.8396 -2.092000 1.067000 
1 1 1   15   19   52 o   4.2430   0.5765   3.5230   0.6455   4.9630   0.9554 -1.440000 1.153000 
1 1 1   15   19   53 o   4.3250   0.5676   2.8570   0.7691   5.7930   0.8350 -2.936000 1.135000 
1 1 1   15   19   54 o   2.6460   0.6191   2.7090   0.7815   2.5820   0.9604 0.1267000 1.238000 
1 1 1   15   19   55 o   5.3000   0.5370   4.5170   0.5913   6.0830   0.8965 -1.566000 1.074000 
1 1 1   15   19   56 o   2.9130   0.6412   2.4010   0.8375   3.4250   0.9710 -1.024000 1.282000 
1 1 1   15   19   57 o   3.1510   0.5985   2.1080   0.8242   4.1950   0.8679 -2.087000 1.197000 
1 1 1   15   19   58 o   1.9530   0.5902   1.7390   0.7547   2.1660   0.9077 -0.4270000 1.180000 
1 1 1   15   19   59 o   2.1470   0.6101   1.7230   0.7511   2.5710   0.9616 -0.8478000 1.220000 
1 1 1   15   19   60 o   2.0360   0.5968   2.0830   0.8104   1.9890   0.8763 0.9374000E-01 1.194000 
1 1 1   15   19   61 o   2.0400   0.5999   2.0720   0.8126   2.0070   0.8828 0.6547000E-01 1.200000 
1 1 1   15   19   62 o   2.2670   0.6131   1.5420   0.7004   2.9920   1.0060 -1.450000 1.226000 
1 1 1   15   19   63 o   2.6150   0.6427   2.3720   0.8284   2.8590   0.9828 -0.4864000 1.285000 
1 1 1   15   19   64 o   2.6370   0.5759   2.1570   0.7833   3.1170   0.8444 -0.9608000 1.152000 
1 1 1   15   19   65 o   1.7950   0.5419   1.7810   0.7374   1.8100   0.7943 -0.2919000E-01 1.084000 
1 1 1   15   19   66 o   2.9070   0.5636   3.2730   0.7005   2.5410   0.8831 0.7317000 1.127000 
1 1 1   15   19   67 o   2.1300   0.5980   2.0980   0.7769   2.1620   0.9093 -0.6409000E-01 1.196000 
1 1 1   15   19   68 o   1.4890   0.4896   1.4690   0.6628   1.5090   0.7209 -0.3985000E-01 0.9793000 
1 1 1   15   19   69 o   1.5660   0.4906   1.7640   0.7301   1.3680   0.6556 0.3957000 0.9813000 
1 1 1   15   21    0 o   2.7830   0.9602   2.7830   0.9602   2.7830   0.9602 0.000000 0.000000 
1 1 1   15   21    1 f   2.2250   0.6467   2.3430   0.9350   2.1080   0.8937 0.2354000 1.293000 
1 1 1   15   21    2 o   1.8320   0.5838   1.6040   0.7599   2.0610   0.8866 -0.4562000 1.168000 
1 1 1   15   21    3 o   2.1000   0.6243   2.0440   0.8794   2.1550   0.8865 -0.1110000 1.249000 
1 1 1   15   21    4 o   3.0860   0.6949   3.1320   0.9648   3.0410   1.0000 0.9074000E-01 1.390000 
1 1 1   15   21    5 o   1.8010   0.5777   1.9590   0.8601   1.6420   0.7716 0.3171000 1.155000 
1 1 1   15   21    6 o   3.7140   0.6313   4.0220   0.8665   3.4060   0.9183 0.6160000 1.263000 
1 1 1   15   21    7 o   3.0790   0.7261   2.6820   1.0880   3.4760   0.9613 -0.7942000 1.452000 
1 1 1   15   21    8 o   2.8970   0.7194   3.0800   1.0740   2.7140   0.9571 0.3660000 1.439000 
1 1 1   15   21    9 o   2.4620   0.7067   2.9190   1.1250   2.0040   0.8553 0.9152000 1.413000 
1 1 1   15   21   10 o   4.6030   0.6342   5.3770   0.9257   3.8290   0.8672 1.548000 1.268000 
1 1 1   15   21   11 o   2.7260   0.7361   3.0870   1.1480   2.3660   0.9222 0.7213000 1.472000 
1 1 1   15   21   12 o   2.4360   0.5981   1.6570   0.7416   3.2140   0.9385 -1.556000 1.196000 
1 1 1   15   21   13 o   1.9140   0.5862   1.5250   0.7086   2.3030   0.9340 -0.7782000 1.172000 
1 1 1   15   21   14 o   2.6580   0.6066   1.7690   0.8211   3.5460   0.8931 -1.777000 1.213000 
1 1 1   15   21   15 f   1.7090   0.5449   1.8550   0.7913   1.5620   0.7493 0.2930000 1.090000 
1 1 1   15   21   16 o   3.4840   0.7055   2.8710   0.8313   4.0960   1.1400 -1.225000 1.411000 
1 1 1   15   21   17 o   2.2420   0.6880   1.7790   0.7576   2.7060   1.1490 -0.9271000 1.376000 
1 1 1   15   21   18 o   3.5150   0.6576   2.1610   0.8377   4.8700   1.0140 -2.710000 1.315000 
1 1 1   15   21   19 o   4.3520   0.6850   3.7480   0.7471   4.9570   1.1480 -1.209000 1.370000 
1 1 1   15   21   20 o   5.3140   0.5270   4.4280   0.6067   6.2010   0.8619 -1.773000 1.054000 
1 1 1   15   21   21 o   6.0990   0.4390   6.1750   0.4379   6.0230   0.7611 0.1526000 0.8781000 
1 1 1   15   21   22 o   1.5680   0.5050   1.7710   0.7586   1.3650   0.6670 0.4059000 1.010000 
1 1 1   15   21   23 o   2.0480   0.5904   1.4920   0.7084   2.6050   0.9447 -1.113000 1.181000 
1 1 1   15   21   24 o   1.9530   0.5926   1.9370   0.8314   1.9690   0.8447 -0.3132000E-01 1.185000 
1 1 1   15   21   25 o   2.1080   0.5940   2.2670   0.8473   1.9480   0.8328 0.3187000 1.188000 
1 1 1   15   21   26 o   3.9340   0.6370   2.4890   0.8480   5.3790   0.9509 -2.891000 1.274000 
1 1 1   15   21   27 o   1.9960   0.6315   1.4720   0.6852   2.5210   1.0610 -1.048000 1.263000 
1 1 1   15   21   28 o   2.6700   0.7214   1.8730   0.7634   3.4670   1.2240 -1.594000 1.443000 
1 1 1   15   21   29 o   3.7630   0.6758   3.7630   0.6758  ?   ?       ?      ? 
1 1 1   15   21   30 o   1.6360   0.7266   1.6360   0.7266  ?   ?       ?      ? 
1 1 1   15   21   31 o   3.0680   0.7661   3.0680   0.7661  ?   ?       ?      ? 
1 1 1   15   21   32 o   1.9800   0.6188   1.7740   0.7512   2.1870   0.9836 -0.4123000 1.238000 
1 1 1   15   21   33 o   2.8110   0.6793   2.7360   0.7928   2.8850   1.1030 -0.1492000 1.359000 
1 1 1   15   21   34 o   2.4610   0.6804   2.4380   0.8268   2.4850   1.0810 -0.4720000E-01 1.361000 
1 1 1   15   21   35 o   3.3710   0.6464   1.8010   0.7592   4.9420   1.0460 -3.140000 1.293000 
1 1 1   15   21   36 o   3.3430   0.6875   2.7640   0.7855   3.9220   1.1280 -1.158000 1.375000 
1 1 1   15   21   37 o   2.5660   0.6544   1.4580   0.6699   3.6740   1.1240 -2.216000 1.309000 
1 1 1   15   21   38 o   2.1200   0.6241   2.1910   0.7969   2.0490   0.9607 0.1421000 1.248000 
1 1 1   15   21   39 o   2.4330   0.6572   2.4040   0.8037   2.4620   1.0400 -0.5850000E-01 1.314000 
1 1 1   15   21   40 o   2.3550   0.6633   1.5220   0.6956   3.1880   1.1300 -1.665000 1.327000 
1 1 1   15   21   41 f   1.9630   0.6188   1.4320   0.6636   2.4950   1.0450 -1.063000 1.238000 
1 1 1   15   21   42 o   2.6800   0.6889   2.6340   0.7898   2.7260   1.1290 -0.9165000E-01 1.378000 
1 1 1   15   21   43 o   3.4850   0.6864   2.5470   0.7931   4.4230   1.1210 -1.876000 1.373000 
1 1 1   15   21   44 o   3.3550   0.6653   3.1240   0.7393   3.5850   1.1060 -0.4611000 1.331000 
1 1 1   15   21   45 o   2.2540   0.6446   2.0680   0.7701   2.4400   1.0340 -0.3719000 1.289000 
1 1 1   15   21   46 o   3.9370   0.6174   3.7960   0.6261   4.0780   1.0640 -0.2817000 1.235000 
1 1 1   15   21   47 o   2.6070   0.6784   1.9460   0.7826   3.2670   1.1080 -1.321000 1.357000 
1 1 1   15   21   48 o   1.6130   0.5487   1.3340   0.6258   1.8920   0.9014 -0.5584000 1.097000 
1 1 1   15   21   49 o   2.0450   0.6158   1.2290   0.5939   2.8610   1.0790 -1.632000 1.232000 
1 1 1   15   21   50 o   1.7470   0.5456   1.8810   0.7550   1.6120   0.7879 0.2682000 1.091000 
1 1 1   15   21   51 o   1.8490   0.5945   1.3970   0.6508   2.3010   0.9951 -0.9049000 1.189000 
1 1 1   15   21   52 o   2.4950   0.6831   1.9900   0.7641   3.0000   1.1330 -1.010000 1.366000 
1 1 1   15   21   53 o   2.9190   0.6404   1.6460   0.7021   4.1920   1.0710 -2.546000 1.281000 
1 1 1   15   21   54 o   2.6440   0.6077   3.1430   0.7270   2.1450   0.9739 0.9980000 1.215000 
1 1 1   15   21   55 o   2.0110   0.6127   1.9440   0.7834   2.0780   0.9423 -0.1341000 1.225000 
1 1 1   15   21   56 o   1.8610   0.5745   1.6230   0.7291   2.1000   0.8880 -0.4776000 1.149000 
1 1 1   15   21   57 o   2.2260   0.6145   1.8270   0.7730   2.6250   0.9555 -0.7985000 1.229000 
1 1 1   15   21   58 o   2.6640   0.5195   1.2240   0.5882   4.1040   0.8564 -2.880000 1.039000 
1 1 1   15   21   59 o   2.3540   0.5198   3.1110   0.7111   1.5970   0.7584 1.515000 1.040000 
1 1 1   15   21   60 f   2.3560   0.6671   2.2080   0.7896   2.5040   1.0750 -0.2964000 1.334000 
1 1 1   15   23    0 o   2.7060   0.9264   2.7060   0.9264   2.7060   0.9264 0.000000 0.000000 
1 1 1   15   23    1 o   2.7590   0.6458   3.0810   0.9198   2.4360   0.9068 0.6445000 1.292000 
1 1 1   15   23    2 o   2.2740   0.5969   1.7520   0.7971   2.7960   0.8887 -1.043000 1.194000 
1 1 1   15   23    3 o   2.0410   0.6073   2.1390   0.8734   1.9430   0.8439 0.1957000 1.215000 
1 1 1   15   23    4 o   1.6860   0.5437   1.9010   0.8293   1.4710   0.7034 0.4301000 1.087000 
1 1 1   15   23    5 o   1.8240   0.5684   1.8120   0.8073   1.8360   0.8002 -0.2408000E-01 1.137000 
1 1 1   15   23    6 f   1.8820   0.5782   2.1830   0.8863   1.5820   0.7427 0.6006000 1.156000 
1 1 1   15   23    7 o   2.1440   0.5876   2.7450   0.9225   1.5440   0.7281 1.201000 1.175000 
1 1 1   15   23    8 o   2.5550   0.6359   2.4560   0.9079   2.6540   0.8906 -0.1978000 1.272000 
1 1 1   15   23    9 o   1.9540   0.5959   1.8870   0.8259   2.0220   0.8593 -0.1353000 1.192000 
1 1 1   15   23   10 o   2.1550   0.5965   1.7590   0.8030   2.5510   0.8824 -0.7921000 1.193000 
1 1 1   15   23   11 o   2.2430   0.6080   2.2980   0.8352   2.1880   0.8837 0.1100000 1.216000 
1 1 1   15   23   12 o   3.3690   0.6328   2.6100   0.8500   4.1280   0.9378 -1.517000 1.266000 
1 1 1   15   23   13 o   2.2760   0.6125   2.6060   0.8955   1.9460   0.8360 0.6601000 1.225000 
1 1 1   15   23   14 o   2.8400   0.6232   2.4740   0.8898   3.2050   0.8727 -0.7314000 1.246000 
1 1 1   15   23   15 o   1.9350   0.5533   1.3840   0.6667   2.4860   0.8831 -1.103000 1.107000 
1 1 1   15   23   16 o   2.2650   0.5797   1.5550   0.7060   2.9760   0.9198 -1.421000 1.159000 
1 1 1   15   23   17 o   2.1520   0.5860   1.8570   0.7659   2.4460   0.8871 -0.5883000 1.172000 
1 1 1   15   23   18 o   2.8600   0.5985   2.8360   0.8035   2.8840   0.8871 -0.4844000E-01 1.197000 
1 1 1   15   23   19 o   1.8810   0.5939   1.7640   0.7576   1.9980   0.9149 -0.2339000 1.188000 
1 1 1   15   23   20 o   3.0580   0.6358   3.3650   0.7423   2.7510   1.0330 0.6140000 1.272000 
1 1 1   15   23   21 o   2.0820   0.6091   2.0740   0.7994   2.0900   0.9191 -0.1665000E-01 1.218000 
1 1 1   15   23   22 o   3.0690   0.5752   2.7800   0.7921   3.3570   0.8341 -0.5770000 1.150000 
1 1 1   15   23   23 o   2.3350   0.6023   2.4730   0.8256   2.1960   0.8771 0.2768000 1.205000 
1 1 1   15   23   24 o   1.6560   0.5555   1.3590   0.6445   1.9530   0.9049 -0.5932000 1.111000 
1 1 1   15   23   25 o   1.6520   0.5506   1.4270   0.6695   1.8760   0.8742 -0.4490000 1.101000 
1 1 1   15   23   26 o   2.4440   0.6974   2.0210   0.8041   2.8680   1.1400 -0.8465000 1.395000 
1 1 1   15   23   27 o   2.8660   0.6993   2.0570   0.8625   3.6750   1.1010 -1.618000 1.399000 
1 1 1   15   23   28 o   2.1240   0.6531   2.1600   0.8766   2.0870   0.9683 0.7252000E-01 1.306000 
1 1 1   15   23   29 o   2.9780   0.6851   2.0210   0.8474   3.9360   1.0770 -1.915000 1.370000 
1 1 1   15   23   30 o   3.0700   0.7083   3.2760   0.9108   2.8630   1.0850 0.4128000 1.417000 
1 1 1   15   23   31 o   3.1490   0.7357   3.2370   0.9113   3.0620   1.1550 0.1750000 1.471000 
1 1 1   15   23   32 o   3.3850   0.6980   2.6040   0.9394   4.1670   1.0330 -1.563000 1.396000 
1 1 1   15   23   33 o   2.6640   0.7198   2.4990   0.9574   2.8290   1.0750 -0.3307000 1.440000 
1 1 1   15   23   34 o   2.1590   0.6499   1.8420   0.8235   2.4760   1.0060 -0.6337000 1.300000 
1 1 1   15   23   35 o   3.2760   0.6622   1.8590   0.8382   4.6940   1.0250 -2.836000 1.324000 
1 1 1   15   23   36 o   2.4720   0.6374   1.6170   0.7072   3.3280   1.0610 -1.711000 1.275000 
1 1 1   15   23   37 o   1.8420   0.5860   1.3130   0.6252   2.3700   0.9914 -1.058000 1.172000 
1 1 1   15   23   38 f   3.5390   0.6775   3.3640   0.7243   3.7150   1.1450 -0.3510000 1.355000 
1 1 1   15   23   39 o   2.1550   0.6352   1.8170   0.7590   2.4940   1.0190 -0.6769000 1.270000 
1 1 1   15   23   40 o   1.8800   0.5745   1.9360   0.7704   1.8230   0.8526 0.1134000 1.149000 
1 1 1   15   23   41 o   1.8180   0.5652   1.8730   0.7658   1.7620   0.8316 0.1109000 1.130000 
1 1 1   15   23   42 o   2.2070   0.5965   2.5200   0.8061   1.8950   0.8793 0.6250000 1.193000 
1 1 1   15   23   43 o   3.0780   0.6953   2.4480   0.8255   3.7080   1.1190 -1.260000 1.391000 
1 1 1   15   23   44 o   2.3840   0.5988   1.1590   0.5696   3.6090   1.0530 -2.450000 1.198000 
1 1 1   15   23   45 o   2.3610   0.6313   1.4770   0.6773   3.2450   1.0660 -1.768000 1.263000 
1 1 1   15   23   46 o   2.9210   0.6638   2.8190   0.7972   3.0240   1.0620 -0.2054000 1.328000 
1 1 1   15   23   47 o   2.2470   0.6295   1.5020   0.7006   2.9930   1.0460 -1.491000 1.259000 
1 1 1   15   23   48 o   2.3430   0.6757   2.1890   0.8476   2.4980   1.0530 -0.3094000 1.351000 
1 1 1   15   23   49 o   2.8160   0.8646   2.8160   0.8646  ?   ?       ?      ? 
1 1 1   15   25    0 o   3.1330   1.0710   3.1330   1.0710   3.1330   1.0710 0.000000 0.000000 
1 1 1   15   25    1 o   2.5060   0.7061   2.5190   1.0190   2.4940   0.9776 0.2520000E-01 1.412000 
1 1 1   15   25    2 o   1.8980   0.6147   1.8760   0.8524   1.9210   0.8858 -0.4531000E-01 1.229000 
1 1 1   15   25    3 o   1.9340   0.5813   1.6300   0.7563   2.2380   0.8829 -0.6078000 1.163000 
1 1 1   15   25    4 o   1.8050   0.5682   1.8510   0.8186   1.7590   0.7883 0.9241000E-01 1.136000 
1 1 1   15   25    5 o   2.1150   0.6543   2.5290   1.0570   1.7010   0.7716 0.8288000 1.309000 
1 1 1   15   25    6 o   2.5560   0.6605   3.1070   0.9452   2.0060   0.9228 1.102000 1.321000 
1 1 1   15   25    7 o   3.1220   0.8050   3.1220   0.8050  ?   ?       ?      ? 
1 1 1   15   25    8 o   2.0030   0.8050   2.0030   0.8050  ?   ?       ?      ? 
1 1 1   15   25    9 o   1.7460   0.5685   1.6780   0.7450   1.8140   0.8589 -0.1364000 1.137000 
1 1 1   15   25   10 o   1.5250   0.4963   1.7110   0.7496   1.3400   0.6506 0.3707000 0.9926000 
1 1 1   15   25   11 o   3.1730   0.5990   2.9730   0.8269   3.3740   0.8670 -0.4008000 1.198000 
1 1 1   15   25   12 o   2.3260   0.5702   2.9040   0.8360   1.7490   0.7756 1.155000 1.140000 
1 1 1   15   25   13 o   2.4410   0.6130   2.1150   0.8197   2.7680   0.9116 -0.6536000 1.226000 
1 1 1   15   25   14 o   1.9850   0.5691   1.5620   0.7097   2.4080   0.8900 -0.8451000 1.138000 
1 1 1   15   25   15 o   2.7290   0.6115   2.5820   0.8161   2.8750   0.9110 -0.2925000 1.223000 
1 1 1   15   25   16 o   3.1060   0.5777   3.6470   0.7033   2.5660   0.9166 1.080000 1.155000 
1 1 1   15   25   17 f   1.9720   0.5789   1.7300   0.7501   2.2140   0.8820 -0.4841000 1.158000 
1 1 1   15   25   18 f   2.5850   0.6007   2.1680   0.8133   3.0020   0.8842 -0.8342000 1.201000 
1 1 1   15   25   19 o   1.7680   0.5351   1.9370   0.7761   1.5990   0.7370 0.3382000 1.070000 
1 1 1   15   25   20 o   1.8410   0.5791   1.8380   0.7671   1.8430   0.8679 -0.4884000E-02 1.158000 
1 1 1   15   25   21 o   2.5810   0.5899   2.1110   0.8042   3.0510   0.8631 -0.9401000 1.180000 
1 1 1   15   25   22 o   1.7280   0.5391   1.6740   0.7302   1.7830   0.7933 -0.1090000 1.078000 
1 1 1   15   25   23 o   2.2670   0.6246   2.3910   0.8323   2.1440   0.9315 0.2474000 1.249000 
1 1 1   15   25   24 o   1.7770   0.5711   1.5070   0.6959   2.0460   0.9058 -0.5394000 1.142000 
1 1 1   15   25   25 o   2.3050   0.6650   1.8980   0.7905   2.7120   1.0700 -0.8141000 1.330000 
1 1 1   15   25   26 o   2.1360   0.6287   1.6000   0.7179   2.6730   1.0320 -1.073000 1.257000 
1 1 1   15   25   27 o   2.8150   0.6605   2.3010   0.8222   3.3280   1.0340 -1.027000 1.321000 
1 1 1   15   25   28 o   2.2810   0.6331   2.3710   0.8075   2.1910   0.9753 0.1797000 1.266000 
1 1 1   15   25   29 o   2.0830   0.6158   1.5810   0.7097   2.5860   1.0070 -1.005000 1.232000 
1 1 1   15   25   30 o   1.7900   0.5702   1.3950   0.6504   2.1850   0.9367 -0.7903000 1.140000 
1 1 1   15   25   31 o   2.1440   0.6365   2.0310   0.7995   2.2570   0.9907 -0.2260000 1.273000 
1 1 1   16    0    0 o   17.320   0.2136   17.320   0.2136   17.320   0.2136 0.000000 0.000000 
1 1 1   16    0    1 o   4.7680   0.2312   4.7680   0.2312   4.7680   0.2312 0.000000 0.000000 
1 1 1   16    0    2 o   4.3470   0.2507   4.3470   0.2507   4.3470   0.2507 0.000000 0.000000 
1 1 1   16    0    3 o   16.210   0.1660   16.210   0.1660   16.210   0.1660 0.000000 0.000000 
1 1 1   16    0    4 f   6.5490   0.1930   6.5490   0.1930   6.5490   0.1930 0.000000 0.000000 
1 1 1   16    0    5 o   6.0270   0.2010   6.0270   0.2010   6.0270   0.2010 0.000000 0.000000 
1 1 1   16    0    6 o   4.9810   0.2349   4.9810   0.2349   4.9810   0.2349 0.000000 0.000000 
1 1 1   16    0    7 o   7.3190   0.2335   7.3190   0.2335   7.3190   0.2335 0.000000 0.000000 
1 1 1   16    0    8 o   9.2770   0.2087   9.2770   0.2087   9.2770   0.2087 0.000000 0.000000 
1 1 1   16    0    9 o   1.2740   0.5177   1.2740   0.5177   1.2740   0.5177 0.000000 0.000000 
1 1 1   16    0   10 o   1.4670   0.5258   1.4670   0.5258   1.4670   0.5258 0.000000 0.000000 
1 1 1   16    0   11 o   6.9240   0.1874   6.9240   0.1874   6.9240   0.1874 0.000000 0.000000 
1 1 1   16    0   12 o   4.1630   0.2943   4.1630   0.2943   4.1630   0.2943 0.000000 0.000000 
1 1 1   16    0   13 f   7.9730   0.1981   7.9730   0.1981   7.9730   0.1981 0.000000 0.000000 
1 1 1   16    0   14 o   5.9970   0.2102   5.9970   0.2102   5.9970   0.2102 0.000000 0.000000 
1 1 1   16    0   15 o   7.9240   0.1806   7.9240   0.1806   7.9240   0.1806 0.000000 0.000000 
1 1 1   16    0   16 o   4.0980   0.2757   4.0980   0.2757   4.0980   0.2757 0.000000 0.000000 
1 1 1   16    0   17 o   4.3900   0.2670   4.3900   0.2670   4.3900   0.2670 0.000000 0.000000 
1 1 1   16    0   18 o   1.8210   0.5494   1.8210   0.5494   1.8210   0.5494 0.000000 0.000000 
1 1 1   16    0   19 o   6.6710   0.2006   6.6710   0.2006   6.6710   0.2006 0.000000 0.000000 
1 1 1   16    0   20 o   3.0450   0.3737   3.0450   0.3737   3.0450   0.3737 0.000000 0.000000 
1 1 1   16    0   21 o   10.130   0.1699   10.130   0.1699   10.130   0.1699 0.000000 0.000000 
1 1 1   16    0   22 o   3.5520   0.3436   3.5520   0.3436   3.5520   0.3436 0.000000 0.000000 
1 1 1   16    0   23 o   12.350   0.1676   12.350   0.1676   12.350   0.1676 0.000000 0.000000 
1 1 1   16    0   24 o   3.1890   0.5241   3.1890   0.5241   3.1890   0.5241 0.000000 0.000000 
1 1 1   16    0   25 o   1.7400   0.6574   1.7400   0.6574   1.7400   0.6574 0.000000 0.000000 
1 1 1   16    0   26 o   2.2300   0.6786   2.2300   0.6786   2.2300   0.6786 0.000000 0.000000 
1 1 1   16    0   27 o   5.0270   0.2575   5.0270   0.2575   5.0270   0.2575 0.000000 0.000000 
1 1 1   16    0   28 o   10.240   0.2284   10.240   0.2284   10.240   0.2284 0.000000 0.000000 
1 1 1   16    0   29 o   1.4790   0.6224   1.4790   0.6224   1.4790   0.6224 0.000000 0.000000 
1 1 1   16    0   30 o   10.520   0.2334   10.520   0.2334   10.520   0.2334 0.000000 0.000000 
1 1 1   16    0   31 o   1.8420   0.6895   1.8420   0.6895   1.8420   0.6895 0.000000 0.000000 
1 1 1   16    0   32 f   18.800   0.1967   18.800   0.1967   18.800   0.1967 0.000000 0.000000 
1 1 1   16    0   33 o   6.5050   0.2807   6.5050   0.2807   6.5050   0.2807 0.000000 0.000000 
1 1 1   16    0   34 o   5.2470   0.3266   5.2470   0.3266   5.2470   0.3266 0.000000 0.000000 
1 1 1   16    0   35 o   6.7940   0.3387   6.7940   0.3387   6.7940   0.3387 0.000000 0.000000 
1 1 1   16    0   36 o   3.0390   0.6786   3.0390   0.6786   3.0390   0.6786 0.000000 0.000000 
1 1 1   16    0   37 o   6.6130   0.2698   6.6130   0.2698   6.6130   0.2698 0.000000 0.000000 
1 1 1   16    0   38 o   7.2640   0.2486   7.2640   0.2486   7.2640   0.2486 0.000000 0.000000 
1 1 1   16    0   39 o   4.6400   0.3677   4.6400   0.3677   4.6400   0.3677 0.000000 0.000000 
1 1 1   16    0   40 o   2.0920   0.7199   2.0920   0.7199   2.0920   0.7199 0.000000 0.000000 
1 1 1   16    0   41 o   1.5070   0.6529   1.5070   0.6529   1.5070   0.6529 0.000000 0.000000 
1 1 1   16    0   42 o   4.7940   0.3560   4.7940   0.3560   4.7940   0.3560 0.000000 0.000000 
1 1 1   16    0   43 o   9.6380   0.2106   9.6380   0.2106   9.6380   0.2106 0.000000 0.000000 
1 1 1   16    0   44 o   9.0100   0.2193   9.0100   0.2193   9.0100   0.2193 0.000000 0.000000 
1 1 1   16    0   45 o   6.5140   0.2769   6.5140   0.2769   6.5140   0.2769 0.000000 0.000000 
1 1 1   16    0   46 o   9.2340   0.2183   9.2340   0.2183   9.2340   0.2183 0.000000 0.000000 
1 1 1   16    0   47 o   6.2800   0.2810   6.2800   0.2810   6.2800   0.2810 0.000000 0.000000 
1 1 1   16    0   48 o   17.520   0.2548   17.520   0.2548   17.520   0.2548 0.000000 0.000000 
1 1 1   16    0   49 o   6.1600   0.4224   6.1600   0.4224   6.1600   0.4224 0.000000 0.000000 
1 1 1   16    0   50 o   15.290   0.2247   15.290   0.2247   15.290   0.2247 0.000000 0.000000 
1 1 1   16    0   51 o   1.2540   0.5844   1.2540   0.5844   1.2540   0.5844 0.000000 0.000000 
1 1 1   16    0   52 o   6.0480   0.2986   6.0480   0.2986   6.0480   0.2986 0.000000 0.000000 
1 1 1   16    0   53 o   2.5080   0.7052   2.5080   0.7052   2.5080   0.7052 0.000000 0.000000 
1 1 1   16    0   54 o   1.2680   0.5912   1.2680   0.5912   1.2680   0.5912 0.000000 0.000000 
1 1 1   16    0   55 o   4.0740   0.3901   4.0740   0.3901   4.0740   0.3901 0.000000 0.000000 
1 1 1   16    0   56 o   9.0560   0.2292   9.0560   0.2292   9.0560   0.2292 0.000000 0.000000 
1 1 1   16    0   57 o   4.7200   0.3721   4.7200   0.3721   4.7200   0.3721 0.000000 0.000000 
1 1 1   16    0   58 o   1.2730   0.5830   1.2730   0.5830   1.2730   0.5830 0.000000 0.000000 
1 1 1   16    0   59 o   2.5490   0.6713   2.5490   0.6713   2.5490   0.6713 0.000000 0.000000 
1 1 1   16    0   60 o   6.4800   0.2691   6.4800   0.2691   6.4800   0.2691 0.000000 0.000000 
1 1 1   16    0   61 o   8.0190   0.2284   8.0190   0.2284   8.0190   0.2284 0.000000 0.000000 
1 1 1   16    0   62 o   1.9230   0.7027   1.9230   0.7027   1.9230   0.7027 0.000000 0.000000 
1 1 1   16    0   63 o   4.5580   0.6747   4.5580   0.6747   4.5580   0.6747 0.000000 0.000000 
1 1 1   16    0   64 o   1.7080   0.7261   1.7080   0.7261   1.7080   0.7261 0.000000 0.000000 
1 1 1   16    0   65 o   6.3090   0.3526   6.3090   0.3526   6.3090   0.3526 0.000000 0.000000 
1 1 1   16    0   66 o   2.2220   0.6913   2.2220   0.6913   2.2220   0.6913 0.000000 0.000000 
1 1 1   16    0   67 o   3.3620   0.5310   3.3620   0.5310   3.3620   0.5310 0.000000 0.000000 
1 1 1   16    0   68 o   3.6350   0.4465   3.6350   0.4465   3.6350   0.4465 0.000000 0.000000 
1 1 1   16    0   69 o   2.6750   0.6147   2.6750   0.6147   2.6750   0.6147 0.000000 0.000000 
1 1 1   16    0   70 o   1.4730   0.6287   1.4730   0.6287   1.4730   0.6287 0.000000 0.000000 
1 1 1   16    0   71 o   2.3040   0.6698   2.3040   0.6698   2.3040   0.6698 0.000000 0.000000 
1 1 1   16    0   72 o   2.1150   0.6851   2.1150   0.6851   2.1150   0.6851 0.000000 0.000000 
1 1 1   16    0   73 o   4.1950   0.4165   4.1950   0.4165   4.1950   0.4165 0.000000 0.000000 
1 1 1   16    0   74 o   2.0870   0.6753   2.0870   0.6753   2.0870   0.6753 0.000000 0.000000 
1 1 1   16    0   75 o   5.2660   0.3871   5.2660   0.3871   5.2660   0.3871 0.000000 0.000000 
1 1 1   16    0   76 o   1.2880   0.5806   1.2880   0.5806   1.2880   0.5806 0.000000 0.000000 
1 1 1   16    0   77 o   2.0750   0.6618   2.0750   0.6618   2.0750   0.6618 0.000000 0.000000 
1 1 1   16    0   78 o   6.7600   0.3080   6.7600   0.3080   6.7600   0.3080 0.000000 0.000000 
1 1 1   16    0   79 o   3.8960   0.4537   3.8960   0.4537   3.8960   0.4537 0.000000 0.000000 
1 1 1   16    0   80 o   5.6800   0.3126   5.6800   0.3126   5.6800   0.3126 0.000000 0.000000 
1 1 1   16    0   81 o   4.8830   0.3510   4.8830   0.3510   4.8830   0.3510 0.000000 0.000000 
1 1 1   16    0   82 o   1.7390   0.6667   1.7390   0.6667   1.7390   0.6667 0.000000 0.000000 
1 1 1   16    0   83 f   3.4200   0.4922   3.4200   0.4922   3.4200   0.4922 0.000000 0.000000 
1 1 1   16    0   84 o   1.8530   0.6818   1.8530   0.6818   1.8530   0.6818 0.000000 0.000000 
1 1 1   16    0   85 o   2.6750   0.6363   2.6750   0.6363   2.6750   0.6363 0.000000 0.000000 
1 1 1   16    0   86 o   4.4300   0.3993   4.4300   0.3993   4.4300   0.3993 0.000000 0.000000 
1 1 1   16    0   87 o   3.1470   0.6017   3.1470   0.6017   3.1470   0.6017 0.000000 0.000000 
1 1 1   16    0   88 o   2.2050   0.7244   2.2050   0.7244   2.2050   0.7244 0.000000 0.000000 
1 1 1   16    0   89 o   2.3940   0.7570   2.3940   0.7570   2.3940   0.7570 0.000000 0.000000 
1 1 1   16    0   90 o   3.6560   0.5812   3.6560   0.5812   3.6560   0.5812 0.000000 0.000000 
1 1 1   16    0   91 o   1.9470   0.7054   1.9470   0.7054   1.9470   0.7054 0.000000 0.000000 
1 1 1   16    0   92 o   1.8050   0.7019   1.8050   0.7019   1.8050   0.7019 0.000000 0.000000 
1 1 1   16    0   93 o   5.2730   0.3598   5.2730   0.3598   5.2730   0.3598 0.000000 0.000000 
1 1 1   16    0   94 o   1.2930   0.6166   1.2930   0.6166   1.2930   0.6166 0.000000 0.000000 
1 1 1   16    0   95 o   3.1640   0.7463   3.1640   0.7463   3.1640   0.7463 0.000000 0.000000 
1 1 1   16    0   96 o   2.2830   0.6956   2.2830   0.6956   2.2830   0.6956 0.000000 0.000000 
1 1 1   16    0   97 o   1.1480   0.5439   1.1480   0.5439   1.1480   0.5439 0.000000 0.000000 
1 1 1   16    0   98 o   1.9550   0.8206   1.9550   0.8206   1.9550   0.8206 0.000000 0.000000 
1 1 1   16    2    0 f   5.6450   0.2085   5.6450   0.2085   5.6450   0.2085 0.000000 0.000000 
1 1 1   16    2    1 o   10.410   0.1126   10.410   0.1600   10.410   0.1586 -0.1212000E-02 0.2252000 
1 1 1   16    2    2 o   4.6110   0.1728   4.5480   0.2458   4.6750   0.2430 -0.1264000 0.3456000 
1 1 1   16    2    3 o   11.400   0.1216   11.200   0.1600   11.600   0.1832 -0.4064000 0.2432000 
1 1 1   16    2    4 o   2.6800   0.3134   3.0540   0.3628   2.3060   0.5111 0.7485000 0.6268000 
1 1 1   16    2    5 o   11.740   0.1206   11.750   0.1588   11.740   0.1817 0.3748000E-02 0.2413000 
1 1 1   16    2    6 o   5.1710   0.1599   4.9650   0.2404   5.3770   0.2109 -0.4127000 0.3199000 
1 1 1   16    2    7 o   4.9230   0.1759   4.9620   0.2357   4.8840   0.2612 0.7730000E-01 0.3518000 
1 1 1   16    2    8 o   5.8750   0.1473   5.6780   0.2218   6.0720   0.1937 -0.3937000 0.2945000 
1 1 1   16    2    9 o   4.1230   0.2331   3.9400   0.4003   4.3050   0.2391 -0.3656000 0.4663000 
1 1 1   16    2   10 o   1.6200   0.3886   1.4610   0.5975   1.7790   0.4970 -0.3183000 0.7772000 
1 1 1   16    2   11 o   1.5910   0.3706   1.3610   0.5434   1.8200   0.5041 -0.4587000 0.7412000 
1 1 1   16    2   12 o   5.5270   0.1711   5.3170   0.2844   5.7380   0.1905 -0.4211000 0.3423000 
1 1 1   16    2   13 o   9.4130   0.1289   9.2410   0.1874   9.5850   0.1772 -0.3445000 0.2579000 
1 1 1   16    2   14 f   5.2860   0.1708   5.0750   0.2637   5.4980   0.2170 -0.4234000 0.3415000 
1 1 1   16    2   15 o   4.6420   0.2183   4.6460   0.3632   4.6380   0.2422 0.8349000E-02 0.4365000 
1 1 1   16    2   16 o   6.0080   0.1773   5.9170   0.3033   6.1000   0.1837 -0.1831000 0.3546000 
1 1 1   16    2   17 o   8.4020   0.1488   8.3920   0.2500   8.4110   0.1617 -0.1899000E-01 0.2977000 
1 1 1   16    2   18 o   1.5090   0.4369   1.7300   0.6577   1.2890   0.5753 0.4410000 0.8738000 
1 1 1   16    2   19 o   9.0330   0.1714   9.2650   0.2498   8.8010   0.2349 0.4642000 0.3429000 
1 1 1   16    2   20 o   8.3290   0.1495   8.3780   0.2562   8.2800   0.1542 0.9841000E-01 0.2991000 
1 1 1   16    2   21 o   2.1840   0.3684   1.7230   0.6612   2.6450   0.3251 -0.9222000 0.7368000 
1 1 1   16    2   22 o   7.5180   0.1516   7.7850   0.2591   7.2520   0.1575 0.5326000 0.3032000 
1 1 1   16    2   23 o   4.8560   0.2111   4.7410   0.3774   4.9720   0.1890 -0.2309000 0.4221000 
1 1 1   16    2   24 o   4.7900   0.2108   4.6940   0.3772   4.8870   0.1883 -0.1926000 0.4216000 
1 1 1   16    2   25 o   8.8790   0.1414   9.1660   0.2437   8.5920   0.1436 0.5741000 0.2829000 
1 1 1   16    2   26 o   3.1540   0.3312   2.8520   0.6138   3.4560   0.2493 -0.6047000 0.6625000 
1 1 1   16    2   27 o   3.0030   0.3570   2.6420   0.6680   3.3650   0.2519 -0.7233000 0.7139000 
1 1 1   16    2   28 f   2.8130   0.3411   2.9120   0.6164   2.7140   0.2924 0.1977000 0.6822000 
1 1 1   16    2   29 o   5.4220   0.2011   5.4200   0.3665   5.4250   0.1656 -0.5126000E-02 0.4022000 
1 1 1   16    2   30 o   7.0660   0.1653   7.3840   0.2958   6.7470   0.1477 0.6365000 0.3306000 
1 1 1   16    2   31 o   10.010   0.1460   10.100   0.2579   9.9150   0.1370 0.1826000 0.2921000 
1 1 1   16    2   32 o   2.3220   0.3744   1.8060   0.7083   2.8370   0.2430 -1.031000 0.7488000 
1 1 1   16    2   33 o   10.480   0.1442   10.730   0.2569   10.230   0.1310 0.5039000 0.2883000 
1 1 1   16    2   34 o   6.2180   0.1973   5.9210   0.3700   6.5150   0.1371 -0.5942000 0.3946000 
1 1 1   16    2   35 o   2.5540   0.3989   2.6080   0.7471   2.4990   0.2797 0.1089000 0.7978000 
1 1 1   16    2   36 o   4.4180   0.4191   4.5770   0.8221   4.2600   0.1634 0.3169000 0.8382000 
1 1 1   16    2   37 o   8.2760   0.2522   8.7080   0.4906   7.8440   0.1176 0.8639000 0.5045000 
1 1 1   16    2   38 o   4.7280   0.3140   4.4900   0.6113   4.9670   0.1438 -0.4769000 0.6280000 
1 1 1   16    2   39 o   6.9750   0.2267   7.1460   0.4376   6.8040   0.1187 0.3421000 0.4535000 
1 1 1   16    2   40 o   7.9000   0.2051   7.8140   0.3940   7.9860   0.1137 -0.1721000 0.4101000 
1 1 1   16    2   41 o   7.9940   0.1774   7.9790   0.3372   8.0100   0.1102 -0.3062000E-01 0.3547000 
1 1 1   16    2   42 o   6.7500   0.2011   6.4340   0.3864   7.0670   0.1120 -0.6328000 0.4023000 
1 1 1   16    2   43 o   6.2920   0.2196   6.1210   0.4253   6.4630   0.1100 -0.3421000 0.4393000 
1 1 1   16    2   44 o   5.2220   0.2570   5.0320   0.4894   5.4120   0.1575 -0.3808000 0.5141000 
1 1 1   16    2   45 o   7.8250   0.2280   8.2980   0.3268   7.3510   0.3181 0.9471000 0.4560000 
1 1 1   16    2   46 f   4.3090   0.3154   4.2940   0.5943   4.3250   0.2117 -0.3110000E-01 0.6309000 
1 1 1   16    2   47 o   4.9830   0.2539   5.4280   0.4632   4.5380   0.2079 0.8897000 0.5077000 
1 1 1   16    2   48 o   6.8340   0.2310   6.2630   0.4281   7.4050   0.1736 -1.142000 0.4620000 
1 1 1   16    2   49 o   12.170   0.2006   12.290   0.3700   12.050   0.1548 0.2375000 0.4011000 
1 1 1   16    2   50 o   15.440   0.1950   15.500   0.3538   15.370   0.1643 0.1286000 0.3901000 
1 1 1   16    2   51 o   5.9060   0.2593   5.7640   0.4817   6.0490   0.1922 -0.2852000 0.5187000 
1 1 1   16    2   52 o   4.3150   0.3303   4.4430   0.6041   4.1880   0.2674 0.2551000 0.6607000 
1 1 1   16    2   53 o   5.0810   0.2496   5.0030   0.4436   5.1590   0.2289 -0.1553000 0.4991000 
1 1 1   16    2   54 o   2.7190   0.4548   2.5670   0.8178   2.8710   0.3981 -0.3035000 0.9095000 
1 1 1   16    2   55 f   4.0320   0.3543   4.2520   0.6384   3.8120   0.3075 0.4404000 0.7086000 
1 1 1   16    2   56 o   3.5560   0.3225   3.3350   0.5536   3.7770   0.3309 -0.4422000 0.6450000 
1 1 1   16    2   57 o   3.9670   0.2794   4.3760   0.4224   3.5590   0.3657 0.8179000 0.5587000 
1 1 1   16    2   58 o   2.4680   0.4309   2.6530   0.6795   2.2830   0.5300 0.3699000 0.8617000 
1 1 1   16    2   59 o   2.2420   0.4434   2.2350   0.7053   2.2480   0.5373 -0.1303000E-01 0.8867000 
1 1 1   16    2   60 o   4.3870   0.2532   4.3300   0.4196   4.4440   0.2836 -0.1142000 0.5065000 
1 1 1   16    2   61 o   3.9720   0.2976   3.6750   0.4999   4.2690   0.3228 -0.5942000 0.5951000 
1 1 1   16    2   62 o   1.5630   0.4463   1.4880   0.6549   1.6390   0.6065 -0.1514000 0.8926000 
1 1 1   16    2   63 f   5.4740   0.2280   5.3350   0.3792   5.6140   0.2532 -0.2790000 0.4559000 
1 1 1   16    2   64 o   2.6880   0.4123   2.8260   0.6357   2.5500   0.5251 0.2760000 0.8245000 
1 1 1   16    2   65 o   2.9730   0.4525   2.1710   0.8254   3.7750   0.3713 -1.605000 0.9050000 
1 1 1   16    2   66 o   1.9550   0.5181   2.1770   0.8127   1.7330   0.6428 0.4448000 1.036000 
1 1 1   16    2   67 o   1.8650   0.5044   2.3940   0.8248   1.3360   0.5809 1.058000 1.009000 
1 1 1   16    2   68 f   3.6950   0.3661   3.4560   0.6378   3.9340   0.3595 -0.4775000 0.7321000 
1 1 1   16    2   69 o   2.3640   0.4463   2.6350   0.6532   2.0920   0.6084 0.5431000 0.8927000 
1 1 1   16    2   70 f   1.6160   0.4443   1.9320   0.6867   1.3000   0.5640 0.6317000 0.8886000 
1 1 1   16    2   71 o   2.2040   0.5132   2.3180   0.6725   2.0900   0.7753 0.2282000 1.026000 
1 1 1   16    2   72 o   2.3510   0.5073   1.9700   0.6940   2.7320   0.7400 -0.7612000 1.015000 
1 1 1   16    2   73 o   2.0640   0.5179   1.7560   0.6693   2.3720   0.7906 -0.6169000 1.036000 
1 1 1   16    2   74 o   6.5430   0.1860   6.5720   0.2810   6.5140   0.2439 0.5829000E-01 0.3721000 
1 1 1   16    2   75 o   1.4010   0.4201   1.2930   0.5850   1.5100   0.6031 -0.2174000 0.8402000 
1 1 1   16    2   76 o   4.2940   0.2687   3.8510   0.4440   4.7380   0.3029 -0.8870000 0.5375000 
1 1 1   16    2   77 f   2.1540   0.4457   2.5720   0.6317   1.7360   0.6290 0.8361000 0.8915000 
1 1 1   16    2   78 o   3.1820   0.3649   3.3670   0.5205   2.9960   0.5115 0.3708000 0.7297000 
1 1 1   16    2   79 o   1.9920   0.4644   2.2350   0.6726   1.7480   0.6405 0.4870000 0.9288000 
1 1 1   16    2   80 o   1.7400   0.4578   2.0710   0.6985   1.4100   0.5918 0.6617000 0.9155000 
1 1 1   16    2   81 o   2.7380   0.4207   2.1320   0.7068   3.3450   0.4565 -1.214000 0.8414000 
1 1 1   16    2   82 o   2.4440   0.4784   2.4200   0.6884   2.4670   0.6645 -0.4722000E-01 0.9568000 
1 1 1   16    2   83 o   2.0800   0.4426   1.4270   0.6284   2.7330   0.6234 -1.306000 0.8852000 
1 1 1   16    2   84 o   1.6340   0.4463   1.2390   0.5724   2.0290   0.6849 -0.7899000 0.8926000 
1 1 1   16    2   85 o   1.9170   0.4761   1.9440   0.6886   1.8890   0.6576 0.5453000E-01 0.9522000 
1 1 1   16    2   86 o   2.3700   0.4679   2.5960   0.6516   2.1430   0.6717 0.4527000 0.9359000 
1 1 1   16    2   87 o   1.9700   0.4557   1.4050   0.6605   2.5360   0.6279 -1.131000 0.9113000 
1 1 1   16    2   88 o   2.3090   0.4774   1.8740   0.7579   2.7430   0.5808 -0.8684000 0.9549000 
1 1 1   16    2   89 o   1.4720   0.4548   1.5380   0.6805   1.4060   0.6036 0.1313000 0.9097000 
1 1 1   16    2   90 o   1.4510   0.4385   1.5530   0.6466   1.3500   0.5926 0.2024000 0.8771000 
1 1 1   16    2   91 o   2.8330   0.4584   2.5470   0.7067   3.1190   0.5839 -0.5729000 0.9167000 
1 1 1   16    2   92 o   1.6070   0.4705   1.5700   0.6671   1.6430   0.6637 -0.7352000E-01 0.9410000 
1 1 1   16    2   93 f   2.7620   0.4798   2.3630   0.7883   3.1610   0.5472 -0.7977000 0.9596000 
1 1 1   16    2   94 o   2.1180   0.5205   2.4550   0.7918   1.7820   0.6758 0.6733000 1.041000 
1 1 1   16    2   95 o   2.9220   0.4897   3.0080   0.7862   2.8350   0.5842 0.1732000 0.9795000 
1 1 1   16    2   96 o   1.4540   0.4262   1.0640   0.5176   1.8440   0.6773 -0.7799000 0.8525000 
1 1 1   16    2   97 o   1.9360   0.4913   1.9000   0.7095   1.9720   0.6796 -0.7164000E-01 0.9825000 
1 1 1   16    4    0 o   4.2460   0.2627   4.2460   0.2627   4.2460   0.2627 0.000000 0.000000 
1 1 1   16    4    1 o   9.0420   0.1250   8.9380   0.1875   9.1450   0.1653 -0.2072000 0.2500000 
1 1 1   16    4    2 o   17.120   0.1295   17.160   0.1968   17.080   0.1685 0.8303000E-01 0.2591000 
1 1 1   16    4    3 o   8.4670   0.1276   8.3110   0.1925   8.6240   0.1676 -0.3127000 0.2553000 
1 1 1   16    4    4 o   7.6450   0.1335   7.5940   0.2011   7.6950   0.1757 -0.1018000 0.2670000 
1 1 1   16    4    5 o   6.6740   0.1423   6.5640   0.2131   6.7840   0.1887 -0.2196000 0.2846000 
1 1 1   16    4    6 o   4.3590   0.1980   4.4910   0.2940   4.2270   0.2654 0.2642000 0.3961000 
1 1 1   16    4    7 o   3.4040   0.2481   3.3210   0.3865   3.4870   0.3111 -0.1666000 0.4961000 
1 1 1   16    4    8 o   8.2850   0.1278   8.3780   0.1919   8.1920   0.1688 0.1853000 0.2556000 
1 1 1   16    4    9 o   2.6470   0.3639   2.2780   0.6366   3.0160   0.3529 -0.7375000 0.7278000 
1 1 1   16    4   10 o   5.6600   0.1827   5.7460   0.2997   5.5740   0.2091 0.1722000 0.3654000 
1 1 1   16    4   11 o   5.9230   0.1563   5.9000   0.2441   5.9470   0.1952 -0.4699000E-01 0.3125000 
1 1 1   16    4   12 o   2.5550   0.4068   2.5290   0.7122   2.5810   0.3934 -0.5165000E-01 0.8136000 
1 1 1   16    4   13 o   7.1870   0.1969   6.8890   0.3385   7.4860   0.2013 -0.5971000 0.3938000 
1 1 1   16    4   14 o   9.5900   0.1333   9.7050   0.1910   9.4750   0.1860 0.2307000 0.2666000 
1 1 1   16    4   15 o   15.820   0.1382   15.990   0.1951   15.650   0.1959 0.3451000 0.2765000 
1 1 1   16    4   16 o   12.800   0.1435   12.560   0.1872   13.040   0.2175 -0.4782000 0.2869000 
1 1 1   16    4   17 o   10.810   0.1459   10.520   0.1910   11.090   0.2207 -0.5737000 0.2918000 
1 1 1   16    4   18 o   8.6850   0.1268   8.6650   0.1995   8.7040   0.1565 -0.3815000E-01 0.2535000 
1 1 1   16    4   19 o   6.5270   0.1470   6.2840   0.2346   6.7710   0.1772 -0.4872000 0.2940000 
1 1 1   16    4   20 o   6.2900   0.1503   6.1350   0.2421   6.4450   0.1783 -0.3103000 0.3006000 
1 1 1   16    4   21 o   7.0310   0.1415   7.2400   0.2268   6.8220   0.1693 0.4171000 0.2830000 
1 1 1   16    4   22 o   7.1050   0.1383   7.0600   0.2219   7.1490   0.1650 -0.8880000E-01 0.2765000 
1 1 1   16    4   23 o   10.910   0.1677   11.010   0.3004   10.820   0.1491 0.1904000 0.3354000 
1 1 1   16    4   24 o   6.7280   0.2207   6.4270   0.4066   7.0300   0.1716 -0.6031000 0.4414000 
1 1 1   16    4   25 o   13.040   0.1692   12.690   0.3037   13.390   0.1494 -0.6995000 0.3385000 
1 1 1   16    4   26 o   2.2490   0.4708   2.8500   0.8042   1.6490   0.4899 1.201000 0.9416000 
1 1 1   16    4   27 o   11.910   0.1412   12.020   0.2425   11.800   0.1446 0.2179000 0.2823000 
1 1 1   16    4   28 o   6.9720   0.1716   7.3660   0.3038   6.5770   0.1599 0.7889000 0.3433000 
1 1 1   16    4   29 o   4.3030   0.2631   4.1530   0.4849   4.4520   0.2041 -0.2994000 0.5261000 
1 1 1   16    4   30 o   5.5410   0.1973   5.6750   0.3430   5.4070   0.1953 0.2674000 0.3947000 
1 1 1   16    4   31 o   5.4240   0.2088   5.2110   0.3739   5.6360   0.1861 -0.4254000 0.4176000 
1 1 1   16    4   32 o   1.8900   0.5278   1.5690   0.6661   2.2110   0.8188 -0.6422000 1.056000 
1 1 1   16    4   33 o   9.2950   0.1838   9.3340   0.2626   9.2560   0.2572 0.7702000E-01 0.3676000 
1 1 1   16    4   34 o   1.4360   0.4532   1.6320   0.6949   1.2410   0.5821 0.3914000 0.9065000 
1 1 1   16    4   35 o   4.9350   0.5355   5.2260   0.9893   4.6450   0.4103 0.5817000 1.071000 
1 1 1   16    4   36 o   14.750   0.2641   14.830   0.4743   14.680   0.2325 0.1543000 0.5282000 
1 1 1   16    4   37 o   4.3730   0.6055   3.6320   1.1410   5.1140   0.4068 -1.482000 1.211000 
1 1 1   16    4   38 o   4.0430   0.3559   3.8610   0.5413   4.2250   0.4623 -0.3640000 0.7118000 
1 1 1   16    4   39 o   9.6670   0.1906   9.5160   0.2675   9.8180   0.2716 -0.3023000 0.3812000 
1 1 1   16    4   40 o   13.170   0.2118   13.580   0.2323   12.770   0.3542 0.8097000 0.4236000 
1 1 1   16    4   41 o   2.0820   0.5536   2.4020   0.7741   1.7620   0.7915 0.6395000 1.107000 
1 1 1   16    4   42 f   6.4650   0.2518   6.8160   0.3452   6.1140   0.3667 0.7022000 0.5036000 
1 1 1   16    4   43 o   4.6420   0.3944   4.5600   0.4658   4.7250   0.6365 -0.1655000 0.7887000 
1 1 1   16    4   44 o   2.5110   0.5319   3.1220   0.6783   1.9000   0.8195 1.222000 1.064000 
1 1 1   16    4   45 o   9.3700   0.2002   9.5970   0.2711   9.1420   0.2946 0.4556000 0.4003000 
1 1 1   16    4   46 o   7.8530   0.2478   7.8630   0.3900   7.8420   0.3057 0.2009000E-01 0.4955000 
1 1 1   16    4   47 o   4.1860   0.4363   4.5780   0.6343   3.7950   0.5992 0.7824000 0.8726000 
1 1 1   16    4   48 o   5.4770   0.3050   5.4240   0.4370   5.5290   0.4256 -0.1046000 0.6100000 
1 1 1   16    4   49 o   4.7660   0.3551   4.5470   0.5244   4.9860   0.4789 -0.4389000 0.7102000 
1 1 1   16    4   50 o   5.6320   0.3090   5.6000   0.4328   5.6640   0.4412 -0.6311000E-01 0.6180000 
1 1 1   16    4   51 o   3.0400   0.5484   3.0650   0.7840   3.0150   0.7670 0.5072000E-01 1.097000 
1 1 1   16    4   52 o   10.970   0.1968   10.950   0.2709   10.990   0.2856 -0.4528000E-01 0.3936000 
1 1 1   16    4   53 o   10.780   0.1920   10.670   0.2698   10.880   0.2733 -0.2080000 0.3840000 
1 1 1   16    4   54 o   3.8600   0.4879   3.4540   0.8277   4.2660   0.5168 -0.8119000 0.9758000 
1 1 1   16    4   55 o   5.3410   0.3457   5.3790   0.5472   5.3040   0.4226 0.7498000E-01 0.6914000 
1 1 1   16    4   56 o   2.7760   0.5567   3.1240   0.7991   2.4280   0.7754 0.6960000 1.113000 
1 1 1   16    4   57 o   9.1070   0.2120   9.0420   0.3085   9.1720   0.2910 -0.1306000 0.4241000 
1 1 1   16    4   58 f   3.0210   0.4998   3.4780   0.5944   2.5640   0.8037 0.9134000 0.9997000 
1 1 1   16    4   59 o   2.9230   0.5506   3.0070   0.5931   2.8390   0.9278 0.1682000 1.101000 
1 1 1   16    4   60 o   2.1070   0.6494   1.8370   0.6895   2.3780   1.1010 -0.5410000 1.299000 
1 1 1   16    4   61 o   2.7230   0.5965   2.4290   0.7471   3.0180   0.9302 -0.5896000 1.193000 
1 1 1   16    4   62 o   1.6600   0.4474   1.5670   0.6697   1.7530   0.5936 -0.1866000 0.8949000 
1 1 1   16    4   63 o   3.4170   0.3378   4.0940   0.4458   2.7390   0.5075 1.355000 0.6755000 
1 1 1   16    4   64 o   3.4700   0.4592   3.2950   0.6224   3.6450   0.6752 -0.3495000 0.9183000 
1 1 1   16    4   65 f   5.9840   0.2220   6.4020   0.3475   5.5670   0.2765 0.8350000 0.4441000 
1 1 1   16    4   66 o   4.4350   0.2838   4.6610   0.4210   4.2100   0.3806 0.4511000 0.5676000 
1 1 1   16    4   67 o   3.1430   0.4056   3.2930   0.6026   2.9940   0.5431 0.2984000 0.8112000 
1 1 1   16    4   68 o   1.3750   0.4278   1.5480   0.6616   1.2030   0.5423 0.3450000 0.8555000 
1 1 1   16    4   69 o   5.0800   0.2372   5.3470   0.3489   4.8140   0.3216 0.5333000 0.4745000 
1 1 1   16    4   70 o   1.7550   0.4721   1.7730   0.7007   1.7370   0.6330 0.3556000E-01 0.9443000 
1 1 1   16    4   71 o   4.5570   0.3272   4.8410   0.5453   4.2730   0.3617 0.5684000 0.6544000 
1 1 1   16    4   72 f   2.8210   0.5210   2.8150   0.8240   2.8280   0.6378 -0.1274000E-01 1.042000 
1 1 1   16    4   73 o   2.9830   0.4397   3.2000   0.6030   2.7660   0.6401 0.4337000 0.8794000 
1 1 1   16    4   74 o   1.5900   0.4675   1.5840   0.6656   1.5970   0.6567 -0.1240000E-01 0.9350000 
1 1 1   16    4   75 o   1.3920   0.4596   1.3530   0.6158   1.4310   0.6826 -0.7814000E-01 0.9193000 
1 1 1   16    4   76 o   1.7490   0.5085   1.6740   0.6904   1.8240   0.7467 -0.1496000 1.017000 
1 1 1   16    4   77 o   4.1260   0.4289   4.4810   0.4405   3.7710   0.7360 0.7097000 0.8578000 
1 1 1   16    4   78 o   1.8170   0.4733   1.6820   0.6922   1.9520   0.6457 -0.2701000 0.9467000 
1 1 1   16    4   79 o   1.7770   0.4980   2.1040   0.7885   1.4510   0.6084 0.6526000 0.9959000 
1 1 1   16    4   80 o   2.4550   0.4874   2.0880   0.7824   2.8220   0.5816 -0.7333000 0.9749000 
1 1 1   16    4   81 o   2.0700   0.5128   2.4550   0.7900   1.6840   0.6539 0.7709000 1.026000 
1 1 1   16    4   82 o   4.1690   0.2977   4.0390   0.4488   4.2990   0.3913 -0.2604000 0.5954000 
1 1 1   16    4   83 o   1.6940   0.4620   1.8930   0.6833   1.4940   0.6220 0.3991000 0.9240000 
1 1 1   16    4   84 o   2.0130   0.4815   1.8760   0.6894   2.1500   0.6725 -0.2740000 0.9631000 
1 1 1   16    4   85 o   1.3530   0.4252   1.1010   0.5292   1.6060   0.6657 -0.5049000 0.8504000 
1 1 1   16    4   86 o   1.7570   0.4910   1.7670   0.7078   1.7470   0.6808 0.1946000E-01 0.9820000 
1 1 1   16    4   87 o   1.3480   0.4296   1.3980   0.6282   1.2980   0.5860 0.9988000E-01 0.8591000 
1 1 1   16    4   88 o   2.5050   0.4675   2.7200   0.6688   2.2890   0.6534 0.4315000 0.9350000 
1 1 1   16    4   89 o   2.7150   0.4543   2.5610   0.6869   2.8690   0.5949 -0.3079000 0.9087000 
1 1 1   16    4   90 o   1.2150   0.4010   1.0280   0.5036   1.4010   0.6241 -0.3723000 0.8020000 
1 1 1   16    4   91 o   4.1080   0.3286   3.8480   0.4848   4.3680   0.4438 -0.5191000 0.6573000 
1 1 1   16    4   92 o   1.4930   0.4448   1.3880   0.6099   1.5980   0.6476 -0.2103000 0.8896000 
1 1 1   16    4   93 o   1.6400   0.4649   1.5250   0.6445   1.7550   0.6701 -0.2293000 0.9297000 
1 1 1   16    4   94 o   2.0050   0.4969   1.9400   0.7030   2.0700   0.7025 -0.1301000 0.9939000 
1 1 1   16    4   95 o   1.7070   0.4740   1.5130   0.6486   1.9000   0.6914 -0.3866000 0.9480000 
1 1 1   16    4   96 o   2.2670   0.5292   2.3800   0.8008   2.1530   0.6921 0.2274000 1.058000 
1 1 1   16    6    0 o   0.8492   0.4165   0.8492   0.4165   0.8492   0.4165 0.000000 0.000000 
1 1 1   16    6    1 o   9.5370   0.1317   9.5340   0.1856   9.5400   0.1870 -0.5554000E-02 0.2635000 
1 1 1   16    6    2 o   9.3930   0.1317   9.4290   0.1859   9.3570   0.1866 0.7126000E-01 0.2634000 
1 1 1   16    6    3 o   9.3310   0.1631   9.3460   0.1897   9.3160   0.2653 0.3006000E-01 0.3261000 
1 1 1   16    6    4 o   5.3480   0.1794   5.1910   0.2628   5.5050   0.2444 -0.3145000 0.3589000 
1 1 1   16    6    5 o   5.1740   0.1796   5.3160   0.2397   5.0320   0.2676 0.2846000 0.3593000 
1 1 1   16    6    6 f   10.160   0.1282   9.9550   0.1794   10.370   0.1831 -0.4159000 0.2563000 
1 1 1   16    6    7 o   10.290   0.1294   10.190   0.1822   10.380   0.1839 -0.1927000 0.2589000 
1 1 1   16    6    8 o   2.5250   0.3727   2.2540   0.6079   2.7960   0.4312 -0.5422000 0.7453000 
1 1 1   16    6    9 o   5.2110   0.1963   5.2470   0.3092   5.1760   0.2419 0.7181000E-01 0.3926000 
1 1 1   16    6   10 o   6.3820   0.1530   6.4270   0.2197   6.3360   0.2131 0.9051000E-01 0.3061000 
1 1 1   16    6   11 o   11.150   0.1208   11.140   0.1763   11.160   0.1651 -0.1505000E-01 0.2415000 
1 1 1   16    6   12 o   10.970   0.1371   10.960   0.1764   10.970   0.2099 -0.2313000E-02 0.2742000 
1 1 1   16    6   13 o   8.8580   0.1929   8.6880   0.3127   9.0290   0.2259 -0.3409000 0.3857000 
1 1 1   16    6   14 o   7.6890   0.2018   7.7730   0.3384   7.6050   0.2200 0.1673000 0.4036000 
1 1 1   16    6   15 o   11.330   0.1231   11.190   0.1740   11.470   0.1742 -0.2849000 0.2462000 
1 1 1   16    6   16 o   2.0780   0.3720   2.2470   0.4753   1.9090   0.5723 0.3376000 0.7440000 
1 1 1   16    6   17 o   1.9740   0.4284   1.8820   0.5330   2.0670   0.6709 -0.1852000 0.8569000 
1 1 1   16    6   18 o   8.1460   0.1562   7.8300   0.1848   8.4630   0.2518 -0.6328000 0.3124000 
1 1 1   16    6   19 o   3.2020   0.2686   3.1800   0.3546   3.2230   0.4036 -0.4268000E-01 0.5372000 
1 1 1   16    6   20 o   4.6230   0.1951   5.0790   0.2298   4.1670   0.3153 0.9112000 0.3902000 
1 1 1   16    6   21 o   11.720   0.1216   11.740   0.1683   11.700   0.1757 0.4625000E-01 0.2433000 
1 1 1   16    6   22 o   6.0780   0.1555   5.8570   0.2047   6.3000   0.2340 -0.4429000 0.3109000 
1 1 1   16    6   23 o   2.8410   0.2933   2.8900   0.3566   2.7920   0.4658 0.9808000E-01 0.5866000 
1 1 1   16    6   24 o   5.9680   0.1542   6.0410   0.1897   5.8960   0.2433 0.1448000 0.3085000 
1 1 1   16    6   25 o   4.1180   0.2096   4.2100   0.2504   4.0270   0.3362 0.1833000 0.4192000 
1 1 1   16    6   26 o   3.5660   0.2508   3.3980   0.2929   3.7340   0.4073 -0.3361000 0.5016000 
1 1 1   16    6   27 o   4.5260   0.2022   3.9680   0.2614   5.0830   0.3085 -1.114000 0.4043000 
1 1 1   16    6   28 o   11.790   0.1272   11.460   0.1648   12.110   0.1938 -0.6485000 0.2544000 
1 1 1   16    6   29 o   4.7520   0.1841   4.7360   0.2238   4.7680   0.2924 -0.3154000E-01 0.3682000 
1 1 1   16    6   30 o   9.1380   0.1242   9.2230   0.1628   9.0540   0.1876 0.1695000 0.2484000 
1 1 1   16    6   31 o   3.4310   0.2450   3.4010   0.2991   3.4600   0.3880 -0.5880000E-01 0.4899000 
1 1 1   16    6   32 o   9.4210   0.1850   9.2880   0.3197   9.5550   0.1862 -0.2677000 0.3699000 
1 1 1   16    6   33 o   6.1060   0.2929   6.1790   0.4552   6.0330   0.3689 0.1468000 0.5859000 
1 1 1   16    6   34 o   10.840   0.3449   10.780   0.6412   10.900   0.2542 -0.1168000 0.6897000 
1 1 1   16    6   35 f   4.4240   0.6163   4.5810   1.1410   4.2660   0.4672 0.3157000 1.233000 
1 1 1   16    6   36 o   7.6930   0.2479   7.6270   0.3842   7.7600   0.3135 -0.1326000 0.4959000 
1 1 1   16    6   37 o   4.5930   0.3568   4.6910   0.5435   4.4940   0.4624 0.1972000 0.7136000 
1 1 1   16    6   38 o   7.7730   0.3240   8.2500   0.3821   7.2960   0.5234 0.9539000 0.6481000 
1 1 1   16    6   39 o   14.010   0.2402   14.580   0.2912   13.440   0.3822 1.140000 0.4805000 
1 1 1   16    6   40 o   2.7110   0.8541   2.7110   0.8541  ?   ?       ?      ? 
1 1 1   16    6   41 o   9.4720   0.2581   9.6240   0.3342   9.3200   0.3933 0.3037000 0.5161000 
1 1 1   16    6   42 o   7.1620   0.2807   7.0470   0.4364   7.2780   0.3531 -0.2309000 0.5614000 
1 1 1   16    6   43 o   5.2450   0.4754   5.5870   0.5259   4.9030   0.7921 0.6846000 0.9508000 
1 1 1   16    6   44 o   9.3960   0.2101   9.4670   0.2956   9.3260   0.2987 0.1409000 0.4202000 
1 1 1   16    6   45 o   9.0710   0.2165   9.3230   0.3009   8.8190   0.3113 0.5041000 0.4329000 
1 1 1   16    6   46 o   7.0370   0.2723   7.4080   0.3698   6.6660   0.3998 0.7425000 0.5446000 
1 1 1   16    6   47 o   3.6750   0.4994   3.4950   0.7547   3.8560   0.6542 -0.3608000 0.9987000 
1 1 1   16    6   48 o   2.5570   0.5461   3.3040   0.7877   1.8110   0.7566 1.493000 1.092000 
1 1 1   16    6   49 o   2.1920   0.5462   1.5850   0.7252   2.7990   0.8169 -1.214000 1.092000 
1 1 1   16    6   50 o   3.1630   0.5383   2.4320   0.8614   3.8950   0.6458 -1.462000 1.077000 
1 1 1   16    6   51 o   2.1890   0.5860   1.9650   0.8137   2.4120   0.8434 -0.4473000 1.172000 
1 1 1   16    6   52 o   9.6780   0.2293   9.8940   0.3220   9.4610   0.3266 0.4335000 0.4587000 
1 1 1   16    6   53 o   3.3210   0.5438   3.4340   0.7977   3.2080   0.7392 0.2263000 1.088000 
1 1 1   16    6   54 o   4.3070   0.4325   4.3420   0.6649   4.2720   0.5531 0.7023000E-01 0.8649000 
1 1 1   16    6   55 o   4.3320   0.4352   4.3770   0.6247   4.2870   0.6060 0.9046000E-01 0.8703000 
1 1 1   16    6   56 o   2.2410   0.6253   1.9960   0.8254   2.4870   0.9396 -0.4919000 1.251000 
1 1 1   16    6   57 o   3.9230   0.5924   3.2430   0.9211   4.6030   0.7453 -1.360000 1.185000 
1 1 1   16    6   58 o   2.2080   0.6317   2.3410   0.9034   2.0760   0.8832 0.2651000 1.263000 
1 1 1   16    6   59 o   3.6160   0.5195   3.4760   0.8105   3.7560   0.6500 -0.2804000 1.039000 
1 1 1   16    6   60 f   1.6650   0.5342   1.5570   0.7387   1.7730   0.7718 -0.2163000 1.068000 
1 1 1   16    6   61 o   3.5370   0.4801   4.5450   0.4042   2.5290   0.8711 2.016000 0.9603000 
1 1 1   16    6   62 o   3.7400   0.4039   3.7060   0.4969   3.7740   0.6369 -0.6882000E-01 0.8079000 
1 1 1   16    6   63 o   1.4330   0.4744   1.2880   0.5895   1.5790   0.7435 -0.2906000 0.9489000 
1 1 1   16    6   64 o   3.1950   0.5129   2.9200   0.5992   3.4700   0.8325 -0.5504000 1.026000 
1 1 1   16    6   65 o   1.9340   0.5557   1.4560   0.6881   2.4120   0.8726 -0.9559000 1.111000 
1 1 1   16    6   66 o   5.0080   0.3219   5.8060   0.3397   4.2090   0.5469 1.597000 0.6438000 
1 1 1   16    6   67 o   3.4270   0.4437   3.1500   0.6211   3.7030   0.6339 -0.5535000 0.8874000 
1 1 1   16    6   68 o   3.8020   0.4023   3.6350   0.5566   3.9690   0.5811 -0.3341000 0.8047000 
1 1 1   16    6   69 o   5.9280   0.2701   6.2830   0.3390   5.5730   0.4207 0.7101000 0.5403000 
1 1 1   16    6   70 o   3.8690   0.4231   4.8680   0.4040   2.8710   0.7435 1.996000 0.8462000 
1 1 1   16    6   71 f   2.3480   0.5016   1.6530   0.6816   3.0420   0.7362 -1.389000 1.003000 
1 1 1   16    6   72 f   3.7250   0.4422   4.7580   0.4070   2.6920   0.7851 2.065000 0.8843000 
1 1 1   16    6   73 o   2.4070   0.5853   2.3470   0.8750   2.4680   0.7776 -0.1215000 1.171000 
1 1 1   16    6   74 o   2.0040   0.5541   1.7630   0.7723   2.2450   0.7948 -0.4821000 1.108000 
1 1 1   16    6   75 o   1.7780   0.5027   1.5470   0.6564   2.0100   0.7615 -0.4627000 1.005000 
1 1 1   16    6   76 o   2.0990   0.5235   2.1970   0.7078   2.0000   0.7715 0.1977000 1.047000 
1 1 1   16    6   77 o   3.4430   0.4261   3.7940   0.4934   3.0920   0.6949 0.7016000 0.8523000 
1 1 1   16    6   78 o   1.4260   0.4560   1.3150   0.5954   1.5360   0.6910 -0.2219000 0.9121000 
1 1 1   16    6   79 o   3.1470   0.4682   3.7260   0.5150   2.5680   0.7820 1.158000 0.9364000 
1 1 1   16    6   80 o   1.6040   0.4693   1.9550   0.7219   1.2530   0.5997 0.7024000 0.9385000 
1 1 1   16    6   81 o   3.3710   0.4674   3.7390   0.5146   3.0020   0.7804 0.7363000 0.9348000 
1 1 1   16    6   82 o   2.0320   0.5352   1.8330   0.7101   2.2310   0.8009 -0.3981000 1.070000 
1 1 1   16    6   83 o   4.0440   0.4260   4.0200   0.4870   4.0680   0.6991 -0.4761000E-01 0.8520000 
1 1 1   16    6   84 o   2.4900   0.4845   3.3170   0.6094   1.6620   0.7534 1.655000 0.9690000 
1 1 1   16    6   85 o   2.1110   0.4974   2.4700   0.7305   1.7520   0.6753 0.7180000 0.9949000 
1 1 1   16    6   86 o   3.4430   0.3820   3.0620   0.6315   3.8250   0.4301 -0.7625000 0.7640000 
1 1 1   16    6   87 o   1.7600   0.4780   1.7720   0.6922   1.7480   0.6594 0.2351000E-01 0.9560000 
1 1 1   16    6   88 o   1.6020   0.4633   1.8840   0.7101   1.3190   0.5952 0.5652000 0.9266000 
1 1 1   16    6   89 o   2.4660   0.4900   2.1900   0.7339   2.7420   0.6494 -0.5524000 0.9799000 
1 1 1   16    6   90 o   1.5910   0.4684   1.6830   0.6734   1.5000   0.6512 0.1828000 0.9368000 
1 1 1   16    6   91 o   1.8150   0.4770   1.9720   0.6898   1.6580   0.6590 0.3137000 0.9540000 
1 1 1   16    6   92 o   1.8420   0.4838   1.8480   0.6916   1.8360   0.6766 0.1201000E-01 0.9675000 
1 1 1   16    6   93 o   1.1000   0.3725   1.1350   0.5410   1.0640   0.5122 0.7069000E-01 0.7450000 
1 1 1   16    6   94 o   1.4090   0.4321   1.2040   0.5632   1.6140   0.6555 -0.4108000 0.8642000 
1 1 1   16    6   95 o   1.7750   0.4985   1.9900   0.7585   1.5600   0.6470 0.4298000 0.9969000 
1 1 1   16    8    0 o   1.6570   0.6226   1.6570   0.6226   1.6570   0.6226 0.000000 0.000000 
1 1 1   16    8    1 f   4.8050   0.2175   4.6610   0.3200   4.9490   0.2947 -0.2882000 0.4351000 
1 1 1   16    8    2 o   13.870   0.1406   13.900   0.1985   13.830   0.1992 0.7041000E-01 0.2812000 
1 1 1   16    8    3 o   5.0930   0.2098   5.1300   0.2842   5.0570   0.3088 0.7251000E-01 0.4197000 
1 1 1   16    8    4 o   4.7530   0.2185   4.4900   0.3167   5.0160   0.3011 -0.5254000 0.4370000 
1 1 1   16    8    5 o   2.2980   0.4385   2.0220   0.6592   2.5730   0.5785 -0.5513000 0.8770000 
1 1 1   16    8    6 o   7.2280   0.1837   7.3090   0.2760   7.1470   0.2424 0.1622000 0.3674000 
1 1 1   16    8    7 o   3.2240   0.3251   3.2750   0.4233   3.1720   0.4935 0.1032000 0.6501000 
1 1 1   16    8    8 o   7.3380   0.1589   7.3940   0.2124   7.2830   0.2364 0.1110000 0.3179000 
1 1 1   16    8    9 o   8.8010   0.2043   9.1880   0.1986   8.4130   0.3572 0.7758000 0.4087000 
1 1 1   16    8   10 o   4.5860   0.3241   4.6980   0.2897   4.4740   0.5799 0.2239000 0.6483000 
1 1 1   16    8   11 o   4.4300   0.3374   4.5550   0.3205   4.3060   0.5937 0.2489000 0.6747000 
1 1 1   16    8   12 o   4.1980   0.2626   4.4940   0.3143   3.9010   0.4208 0.5927000 0.5252000 
1 1 1   16    8   13 o   5.1270   0.2188   5.2150   0.2859   5.0390   0.3314 0.1759000 0.4377000 
1 1 1   16    8   14 o   2.4330   0.4259   2.5320   0.5547   2.3330   0.6466 0.1984000 0.8519000 
1 1 1   16    8   15 o   8.4580   0.1604   8.6270   0.2076   8.2880   0.2445 0.3388000 0.3208000 
1 1 1   16    8   16 o   7.3870   0.2307   7.2560   0.3802   7.5180   0.2614 -0.2617000 0.4614000 
1 1 1   16    8   17 o   5.8210   0.2844   5.7650   0.4805   5.8770   0.3043 -0.1112000 0.5687000 
1 1 1   16    8   18 o   4.4390   0.3725   4.1200   0.6438   4.7590   0.3749 -0.6392000 0.7450000 
1 1 1   16    8   19 f   2.7440   0.4063   2.5090   0.5454   2.9780   0.6023 -0.4691000 0.8126000 
1 1 1   16    8   20 o   6.7020   0.1866   6.7770   0.2277   6.6260   0.2957 0.1509000 0.3732000 
1 1 1   16    8   21 o   8.6890   0.1915   8.4920   0.2030   8.8870   0.3248 -0.3952000 0.3831000 
1 1 1   16    8   22 o   0.9622   0.3340   0.8916   0.4347   1.0330   0.5072 -0.1411000 0.6680000 
1 1 1   16    8   23 o   4.8850   0.2238   4.9510   0.2650   4.8190   0.3606 0.1318000 0.4475000 
1 1 1   16    8   24 o   3.8030   0.2700   3.5530   0.3580   4.0540   0.4042 -0.5001000 0.5400000 
1 1 1   16    8   25 o   1.5690   0.4328   1.2970   0.5441   1.8400   0.6733 -0.5428000 0.8656000 
1 1 1   16    8   26 o   6.8850   0.1698   6.8290   0.2153   6.9420   0.2626 -0.1130000 0.3396000 
1 1 1   16    8   27 o   1.6260   0.4109   1.9620   0.5764   1.2910   0.5858 0.6704000 0.8219000 
1 1 1   16    8   28 o   6.5420   0.1859   6.6930   0.2142   6.3920   0.3038 0.3013000 0.3717000 
1 1 1   16    8   29 o   4.7860   0.2242   4.6920   0.2658   4.8790   0.3611 -0.1869000 0.4484000 
1 1 1   16    8   30 o   8.1170   0.1581   8.1870   0.1882   8.0470   0.2542 0.1400000 0.3163000 
1 1 1   16    8   31 f   5.1310   0.2111   4.9900   0.2528   5.2720   0.3382 -0.2820000 0.4222000 
1 1 1   16    8   32 o   3.8120   0.5595  ?   ?    3.8120   0.5595      ?      ? 
1 1 1   16    8   33 o   5.4750   0.4125  ?   ?    5.4750   0.4125      ?      ? 
1 1 1   16    8   34 o   6.7540   0.2058   6.8790   0.1921   6.6280   0.3640 0.2516000 0.4116000 
1 1 1   16    8   35 o   5.3320   0.2780   6.0070   0.2012   4.6570   0.5182 1.350000 0.5559000 
1 1 1   16    8   36 o   3.5070   0.5627   3.2000   0.3274   3.8140   1.0770 -0.6142000 1.125000 
1 1 1   16    8   37 o   3.2230   0.3097   3.2230   0.3097  ?   ?       ?      ? 
1 1 1   16    8   38 o   6.6540   0.2061   6.3420   0.1771   6.9670   0.3721 -0.6245000 0.4121000 
1 1 1   16    8   39 o   2.0440   0.4598   1.9650   0.4701   2.1230   0.7905 -0.1583000 0.9197000 
1 1 1   16    8   40 o   3.9050   0.3588   4.3780   0.2114   3.4310   0.6857 0.9469000 0.7175000 
1 1 1   16    8   41 o   5.1440   0.4398   4.7950   0.7507   5.4930   0.4585 -0.6981000 0.8797000 
1 1 1   16    8   42 o   7.9100   0.3193   8.3010   0.5162   7.5190   0.3758 0.7815000 0.6385000 
1 1 1   16    8   43 o   2.6800   0.6154   2.5170   0.9549   2.8440   0.7767 -0.3262000 1.231000 
1 1 1   16    8   44 o   4.7120   0.4791   4.8910   0.7730   4.5320   0.5661 0.3587000 0.9581000 
1 1 1   16    8   45 o   10.380   0.2814   9.9160   0.4846   10.840   0.2861 -0.9218000 0.5628000 
1 1 1   16    8   46 o   4.9170   0.4703   5.9370   0.6431   3.8970   0.6863 2.040000 0.9405000 
1 1 1   16    8   47 o   6.1630   0.3946   6.2510   0.6250   6.0740   0.4818 0.1769000 0.7891000 
1 1 1   16    8   48 o   9.0810   0.2908   9.1240   0.4717   9.0380   0.3401 0.8589000E-01 0.5815000 
1 1 1   16    8   49 o   2.7070   0.6248   3.3770   0.9404   2.0370   0.8230 1.340000 1.250000 
1 1 1   16    8   50 o   4.9930   0.4575   4.7170   0.7592   5.2690   0.5107 -0.5525000 0.9150000 
1 1 1   16    8   51 o   4.9890   0.4478   5.4230   0.6554   4.5560   0.6105 0.8665000 0.8957000 
1 1 1   16    8   52 o   5.0730   0.5105   5.7960   0.6190   4.3500   0.8120 1.445000 1.021000 
1 1 1   16    8   53 o   6.4370   0.4230   6.5050   0.6009   6.3690   0.5956 0.1356000 0.8461000 
1 1 1   16    8   54 o   2.0960   0.5540   2.1120   0.6771   2.0810   0.8770 0.3094000E-01 1.108000 
1 1 1   16    8   55 o   6.8500   0.2361   6.8660   0.2806   6.8330   0.3799 0.3315000E-01 0.4723000 
1 1 1   16    8   56 o   5.4360   0.2551   5.3200   0.1925   5.5520   0.4725 -0.2323000 0.5102000 
1 1 1   16    8   57 o   1.7630   0.4122   2.1040   0.4829   1.4220   0.6682 0.6817000 0.8244000 
1 1 1   16    8   58 o   2.7380   0.4581   1.7840   0.5411   3.6920   0.7392 -1.908000 0.9161000 
1 1 1   16    8   59 o   3.7080   0.3654   3.5850   0.3263   3.8300   0.6538 -0.2451000 0.7307000 
1 1 1   16    8   60 o   5.4050   0.2815   5.6250   0.2671   5.1840   0.4956 0.4413000 0.5629000 
1 1 1   16    8   61 o   2.7800   0.4917   2.8160   0.5198   2.7450   0.8347 0.7079000E-01 0.9833000 
1 1 1   16    8   62 o   3.0190   0.4884   3.2450   0.4313   2.7930   0.8764 0.4516000 0.9768000 
1 1 1   16    8   63 o   5.6070   0.4070   5.0140   0.2982   6.1990   0.7574 -1.185000 0.8140000 
1 1 1   16    8   64 o   1.8000   0.4255   2.3610   0.6030   1.2390   0.6006 1.122000 0.8511000 
1 1 1   16    8   65 o   2.9330   0.4649   3.4670   0.4559   2.3990   0.8103 1.068000 0.9297000 
1 1 1   16    8   66 o   4.4010   0.3246   4.2590   0.4025   4.5430   0.5094 -0.2837000 0.6492000 
1 1 1   16    8   67 o   3.3310   0.4851   3.5400   0.4539   3.1210   0.8574 0.4191000 0.9702000 
1 1 1   16    8   68 o   3.6450   0.4492   3.1070   0.5346   4.1840   0.7219 -1.077000 0.8983000 
1 1 1   16    8   69 o   1.9750   0.5183   1.8440   0.6721   2.1060   0.7892 -0.2617000 1.037000 
1 1 1   16    8   70 o   5.1960   0.2979   5.5680   0.3153   4.8250   0.5055 0.7432000 0.5958000 
1 1 1   16    8   71 o   5.8740   0.3273   5.8860   0.3242   5.8610   0.5686 0.2518000E-01 0.6546000 
1 1 1   16    8   72 o   4.3760   0.5004   4.2170   0.7168   4.5350   0.6984 -0.3184000 1.001000 
1 1 1   16    8   73 o   7.3190   0.3102   6.6640   0.4869   7.9750   0.3845 -1.310000 0.6204000 
1 1 1   16    8   74 o   2.1950   0.5189   1.9260   0.6808   2.4640   0.7832 -0.5379000 1.038000 
1 1 1   16    8   75 o   5.1530   0.2998   5.3130   0.3382   4.9920   0.4951 0.3211000 0.5996000 
1 1 1   16    8   76 o   3.1610   0.4644   3.2920   0.5340   3.0310   0.7599 0.2610000 0.9288000 
1 1 1   16    8   77 o   2.9140   0.4846   2.9710   0.5847   2.8560   0.7729 0.1146000 0.9692000 
1 1 1   16    8   78 o   2.0540   0.5093   2.2870   0.6711   1.8210   0.7662 0.4651000 1.019000 
1 1 1   16    8   79 o   1.6890   0.5245   1.8300   0.7856   1.5470   0.6952 0.2834000 1.049000 
1 1 1   16    8   80 o   1.8390   0.4964   1.3090   0.5919   2.3690   0.7970 -1.059000 0.9928000 
1 1 1   16    8   81 o   2.9480   0.5095   2.0280   0.7021   3.8690   0.7386 -1.842000 1.019000 
1 1 1   16    8   82 o   1.8630   0.5204   1.2350   0.5777   2.4910   0.8658 -1.256000 1.041000 
1 1 1   16    8   83 o   2.6860   0.5170   3.0980   0.6274   2.2730   0.8218 0.8256000 1.034000 
1 1 1   16    8   84 o   3.3990   0.4599   2.5900   0.7026   4.2080   0.5936 -1.619000 0.9198000 
1 1 1   16    8   85 o   2.5370   0.5042   2.9720   0.5969   2.1020   0.8128 0.8697000 1.008000 
1 1 1   16    8   86 o   2.4830   0.5204   2.7570   0.6574   2.2080   0.8068 0.5492000 1.041000 
1 1 1   16    8   87 o   2.1050   0.5370   1.3810   0.6206   2.8300   0.8766 -1.449000 1.074000 
1 1 1   16    8   88 o   3.6960   0.5630   3.7780   0.4710   3.6140   1.0230 0.1640000 1.126000 
1 1 1   16    8   89 o   2.8110   0.5673   2.2560   0.6872   3.3650   0.9029 -1.110000 1.135000 
1 1 1   16    8   90 o   2.0660   0.5458   2.2410   0.6973   1.8910   0.8398 0.3504000 1.092000 
1 1 1   16    8   91 o   2.5180   0.5348   2.5710   0.6680   2.4660   0.8353 0.1043000 1.070000 
1 1 1   16    8   92 o   1.8750   0.5192   1.8320   0.6967   1.9180   0.7699 -0.8552000E-01 1.038000 
1 1 1   16    8   93 o   1.6760   0.5101   1.4190   0.6511   1.9340   0.7853 -0.5148000 1.020000 
1 1 1   16   10    0 o   13.100   0.2722   13.100   0.2722   13.100   0.2722 0.000000 0.000000 
1 1 1   16   10    1 o   9.1240   0.1893   8.9320   0.2827   9.3170   0.2518 -0.3846000 0.3786000 
1 1 1   16   10    2 o   7.1290   0.2168   7.5270   0.3115   6.7310   0.3017 0.7962000 0.4337000 
1 1 1   16   10    3 o   9.6220   0.1669   9.5500   0.2300   9.6930   0.2417 -0.1422000 0.3337000 
1 1 1   16   10    4 o   8.9300   0.1738   8.7990   0.2405   9.0610   0.2510 -0.2619000 0.3477000 
1 1 1   16   10    5 o   5.0280   0.4195   5.2860   0.3253   4.7710   0.7733 0.5144000 0.8389000 
1 1 1   16   10    6 o   7.3340   0.2938   7.3220   0.2659   7.3460   0.5241 -0.2395000E-01 0.5877000 
1 1 1   16   10    7 o   2.1150   0.5452   1.0710   0.5075   3.1600   0.9652 -2.089000 1.090000 
1 1 1   16   10    8 o   6.4610   0.2113   6.4620   0.2743   6.4610   0.3215 0.1409000E-02 0.4227000 
1 1 1   16   10    9 o   6.6310   0.2108   6.6750   0.2804   6.5880   0.3149 0.8673000E-01 0.4217000 
1 1 1   16   10   10 o   8.9530   0.1757   8.7930   0.2320   9.1130   0.2640 -0.3201000 0.3515000 
1 1 1   16   10   11 o   3.8190   0.3470   3.7560   0.4551   3.8810   0.5239 -0.1248000 0.6939000 
1 1 1   16   10   12 o   20.320   0.1723   20.350   0.2376   20.280   0.2495 0.6993000E-01 0.3445000 
1 1 1   16   10   13 o   8.1740   0.1902   8.1720   0.2460   8.1760   0.2903 -0.4289000E-02 0.3805000 
1 1 1   16   10   14 o   6.3750   0.2230   5.8820   0.3055   6.8690   0.3251 -0.9870000 0.4461000 
1 1 1   16   10   15 o   6.9690   0.2166   7.3770   0.2726   6.5600   0.3367 0.8169000 0.4332000 
1 1 1   16   10   16 o   4.2520   0.3059   3.8900   0.4260   4.6140   0.4392 -0.7238000 0.6118000 
1 1 1   16   10   17 o   4.5710   0.2884   4.7410   0.3530   4.4000   0.4562 0.3414000 0.5768000 
1 1 1   16   10   18 o   10.230   0.1716   10.510   0.2171   9.9460   0.2657 0.5632000 0.3431000 
1 1 1   16   10   19 o   8.8360   0.1838   8.7530   0.2331   8.9190   0.2842 -0.1656000 0.3675000 
1 1 1   16   10   20 o   3.5980   0.3952   4.0510   0.4084   3.1450   0.6768 0.9059000 0.7905000 
1 1 1   16   10   21 o   10.330   0.1750   10.640   0.2207   10.020   0.2716 0.6142000 0.3500000 
1 1 1   16   10   22 o   4.5170   0.3089   4.6630   0.3787   4.3720   0.4882 0.2907000 0.6178000 
1 1 1   16   10   23 o   1.8300   0.5620   1.8910   0.8484   1.7700   0.7374 0.1214000 1.124000 
1 1 1   16   10   24 o   6.4020   0.3536   6.4460   0.5952   6.3590   0.3821 0.8784000E-01 0.7073000 
1 1 1   16   10   25 o   5.6940   0.3893   5.8700   0.6524   5.5170   0.4249 0.3524000 0.7786000 
1 1 1   16   10   26 o   1.8160   0.5032   1.6170   0.6452   2.0160   0.7724 -0.3989000 1.006000 
1 1 1   16   10   27 o   1.8000   0.5033   1.4190   0.6132   2.1810   0.7982 -0.7620000 1.007000 
1 1 1   16   10   28 o   4.6180   0.3303   4.6620   0.4810   4.5740   0.4528 0.8809000E-01 0.6606000 
1 1 1   16   10   29 o   6.5040   0.6167   6.9850   1.1630   6.0230   0.4095 0.9621000 1.233000 
1 1 1   16   10   30 o   6.5400   0.2644   6.1720   0.3554   6.9080   0.3916 -0.7367000 0.5288000 
1 1 1   16   10   31 o   8.3290   0.2447   8.5030   0.2444   8.1550   0.4241 0.3480000 0.4894000 
1 1 1   16   10   32 o   5.2910   0.2976   5.3850   0.3441   5.1960   0.4857 0.1890000 0.5952000 
1 1 1   16   10   33 o   2.7360   0.6428   2.7360   0.6428  ?   ?       ?      ? 
1 1 1   16   10   34 f   8.3190   0.2568   8.3190   0.2568  ?   ?       ?      ? 
1 1 1   16   10   35 o   3.3700   0.4767   3.4160   0.5452   3.3230   0.7823 0.9264000E-01 0.9535000 
1 1 1   16   10   36 o   7.5460   0.2267   7.5850   0.2699   7.5060   0.3643 0.7867000E-01 0.4534000 
1 1 1   16   10   37 o   4.6410   0.3673   5.0050   0.3995   4.2780   0.6165 0.7270000 0.7346000 
1 1 1   16   10   38 o   6.1350   0.2786   6.2210   0.3229   6.0490   0.4542 0.1718000 0.5572000 
1 1 1   16   10   39 o   5.1930   0.3498   5.7550   0.3438   4.6310   0.6092 1.124000 0.6996000 
1 1 1   16   10   40 o   6.9210   0.2587   7.3380   0.2972   6.5050   0.4236 0.8326000 0.5175000 
1 1 1   16   10   41 o   2.1290   0.5572   1.8660   0.7168   2.3910   0.8533 -0.5258000 1.114000 
1 1 1   16   10   42 o   12.170   0.1900   12.390   0.2257   11.940   0.3056 0.4500000 0.3799000 
1 1 1   16   10   43 o   3.2880   0.5141   3.1830   0.6606   3.3930   0.7879 -0.2098000 1.028000 
1 1 1   16   10   44 o   3.3960   0.5070   3.9380   0.5509   2.8540   0.8512 1.084000 1.014000 
1 1 1   16   10   45 o   7.0420   0.2729   7.3470   0.3324   6.7370   0.4328 0.6100000 0.5458000 
1 1 1   16   10   46 o   7.7410   0.2554   7.8140   0.3165   7.6690   0.4010 0.1444000 0.5108000 
1 1 1   16   10   47 o   8.2200   0.2839   8.3160   0.3200   8.1240   0.4691 0.1915000 0.5678000 
1 1 1   16   10   48 o   7.4600   0.3105   7.4110   0.3463   7.5090   0.5155 -0.9789000E-01 0.6211000 
1 1 1   16   10   49 o   10.300   0.2530   10.110   0.2918   10.490   0.4134 -0.3762000 0.5060000 
1 1 1   16   10   50 o   3.1900   0.5011   3.5830   0.4153   2.7970   0.9121 0.7863000 1.002000 
1 1 1   16   10   51 o   1.6770   0.5049   1.0210   0.4883   2.3320   0.8839 -1.310000 1.010000 
1 1 1   16   10   52 o   3.5760   0.4401   3.3670   0.4243   3.7860   0.7712 -0.4194000 0.8802000 
1 1 1   16   10   53 o   2.8440   0.5027   3.0780   0.4534   2.6110   0.8973 0.4669000 1.005000 
1 1 1   16   10   54 o   2.6980   0.4736   3.0710   0.4276   2.3250   0.8453 0.7459000 0.9473000 
1 1 1   16   10   55 o   3.9650   0.3573   3.5710   0.3700   4.3590   0.6114 -0.7880000 0.7146000 
1 1 1   16   10   56 o   8.9750   0.2802   9.1900   0.3062   8.7610   0.4693 0.4286000 0.5603000 
1 1 1   16   10   57 o   4.2450   0.4130   4.2510   0.4992   4.2380   0.6581 0.1227000E-01 0.8260000 
1 1 1   16   10   58 o   4.6440   0.2958   4.1020   0.3062   5.1860   0.5062 -1.084000 0.5916000 
1 1 1   16   10   59 o   1.6720   0.4977   1.4380   0.5517   1.9050   0.8286 -0.4663000 0.9955000 
1 1 1   16   10   60 o   4.1060   0.4737   3.3800   0.3462   4.8320   0.8818 -1.451000 0.9474000 
1 1 1   16   10   61 o   3.3930   0.4509   2.2560   0.5085   4.5310   0.7449 -2.275000 0.9019000 
1 1 1   16   10   62 o   3.4110   0.3844   2.8160   0.4135   4.0060   0.6481 -1.190000 0.7688000 
1 1 1   16   10   63 o   4.0410   0.3671   4.2090   0.3702   3.8730   0.6341 0.3362000 0.7343000 
1 1 1   16   10   64 o   2.0540   0.5193   1.8740   0.6333   2.2340   0.8232 -0.3599000 1.039000 
1 1 1   16   10   65 o   2.7500   0.4791   3.1690   0.4678   2.3310   0.8362 0.8379000 0.9582000 
1 1 1   16   10   66 o   1.5790   0.4787   1.3410   0.5849   1.8180   0.7578 -0.4774000 0.9573000 
1 1 1   16   10   67 o   2.8880   0.6279   3.8440   0.9832   1.9320   0.7812 1.912000 1.256000 
1 1 1   16   10   68 o   2.0260   0.6067   2.0800   0.9194   1.9720   0.7918 0.1084000 1.213000 
1 1 1   16   10   69 o   1.7870   0.5971   2.0040   0.9613   1.5690   0.7084 0.4346000 1.194000 
1 1 1   16   10   70 o   3.0180   0.4679   2.9000   0.5709   3.1370   0.7414 -0.2363000 0.9358000 
1 1 1   16   10   71 o   1.5940   0.4938   1.5250   0.6385   1.6640   0.7535 -0.1392000 0.9876000 
1 1 1   16   10   72 o   4.5760   0.4000   4.8480   0.3610   4.3040   0.7139 0.5436000 0.7999000 
1 1 1   16   10   73 o   2.0310   0.5302   1.6840   0.6808   2.3770   0.8130 -0.6932000 1.060000 
1 1 1   16   10   74 o   3.5360   0.4302   3.2310   0.5903   3.8410   0.6260 -0.6106000 0.8604000 
1 1 1   16   10   75 o   4.0660   0.3796   4.3520   0.4094   3.7800   0.6394 0.5724000 0.7593000 
1 1 1   16   10   76 o   2.4240   0.5715   2.4120   0.6880   2.4370   0.9128 -0.2504000E-01 1.143000 
1 1 1   16   10   77 o   3.0980   0.6326   2.7240   0.6521   3.4730   1.0840 -0.7493000 1.265000 
1 1 1   16   10   78 o   1.9410   0.6066   1.5280   0.6478   2.3540   1.0260 -0.8258000 1.213000 
1 1 1   16   10   79 o   2.0440   0.6034   1.8220   0.6965   2.2660   0.9856 -0.4437000 1.207000 
1 1 1   16   10   80 o   1.7430   0.5168   1.6280   0.6771   1.8580   0.7810 -0.2301000 1.034000 
1 1 1   16   10   81 o   1.3580   0.4407   1.5110   0.6542   1.2040   0.5906 0.3064000 0.8814000 
1 1 1   16   10   82 o   1.7220   0.5020   1.5150   0.6463   1.9280   0.7682 -0.4123000 1.004000 
1 1 1   16   10   83 o   3.0680   0.5177   3.3740   0.6749   2.7610   0.7852 0.6124000 1.035000 
1 1 1   16   10   84 o   2.1680   0.5703   2.5140   0.8001   1.8220   0.8128 0.6918000 1.141000 
1 1 1   16   10   85 o   1.9940   0.5675   2.1470   0.7890   1.8410   0.8158 0.3059000 1.135000 
1 1 1   16   10   86 o   2.1090   0.5414   2.2150   0.7231   2.0040   0.8059 0.2104000 1.083000 
1 1 1   16   10   87 o   2.1270   0.5287   2.2480   0.6985   2.0060   0.7938 0.2423000 1.057000 
1 1 1   16   10   88 o   2.1880   0.5371   2.3320   0.7063   2.0440   0.8093 0.2878000 1.074000 
1 1 1   16   10   89 f   1.9680   0.5288   2.0210   0.7073   1.9160   0.7861 0.1055000 1.058000 
1 1 1   16   10   90 o   2.0790   0.4970   2.5570   0.6882   1.6010   0.7173 0.9561000 0.9940000 
1 1 1   16   12    0 o   10.920   0.5286   10.920   0.5286   10.920   0.5286 0.000000 0.000000 
1 1 1   16   12    1 o   6.1520   0.5742   5.2400   0.8879   7.0630   0.7282 -1.823000 1.148000 
1 1 1   16   12    2 o   5.2580   0.3228   5.2500   0.4452   5.2660   0.4675 -0.1601000E-01 0.6456000 
1 1 1   16   12    3 o   8.6240   0.2107   8.5230   0.2976   8.7260   0.2982 -0.2029000 0.4213000 
1 1 1   16   12    4 f   2.9550   0.5174   2.1720   0.7801   3.7380   0.6799 -1.566000 1.035000 
1 1 1   16   12    5 o   5.7020   0.3149   6.0710   0.3904   5.3340   0.4943 0.7361000 0.6299000 
1 1 1   16   12    6 o   9.5870   0.2241   9.1750   0.2895   9.9990   0.3422 -0.8243000 0.4482000 
1 1 1   16   12    7 o   6.3750   0.2853   6.1750   0.3967   6.5740   0.4102 -0.3987000 0.5707000 
1 1 1   16   12    8 o   2.8860   0.5069   3.1000   0.6866   2.6720   0.7458 0.4281000 1.014000 
1 1 1   16   12    9 o   8.4420   0.2216   8.3360   0.3011   8.5480   0.3251 -0.2123000 0.4431000 
1 1 1   16   12   10 o   5.1900   0.3245   5.3070   0.4407   5.0720   0.4765 0.2345000 0.6490000 
1 1 1   16   12   11 o   10.300   0.2026   10.290   0.2734   10.310   0.2990 -0.2116000E-01 0.4051000 
1 1 1   16   12   12 o   8.5320   0.2223   8.7030   0.2995   8.3610   0.3286 0.3422000 0.4446000 
1 1 1   16   12   13 f   10.470   0.1971   10.550   0.2707   10.390   0.2866 0.1683000 0.3942000 
1 1 1   16   12   14 o   2.7550   0.5095   3.5540   0.6439   1.9570   0.7899 1.598000 1.019000 
1 1 1   16   12   15 o   11.160   0.1958   11.240   0.2629   11.080   0.2903 0.1666000 0.3916000 
1 1 1   16   12   16 o   3.9540   0.4156   3.8280   0.5577   4.0810   0.6165 -0.2526000 0.8313000 
1 1 1   16   12   17 o   13.030   0.1947   13.030   0.2652   13.030   0.2852 0.1926000E-02 0.3894000 
1 1 1   16   12   18 f   4.6260   0.3741   3.9550   0.5597   5.2980   0.4967 -1.343000 0.7483000 
1 1 1   16   12   19 o   6.4880   0.2847   6.7820   0.3500   6.1950   0.4491 0.5865000 0.5694000 
1 1 1   16   12   20 o   5.6930   0.3198   5.9680   0.4068   5.4190   0.4937 0.5490000 0.6397000 
1 1 1   16   12   21 o   3.3500   0.5344   3.3980   0.7271   3.3030   0.7835 0.9503000E-01 1.069000 
1 1 1   16   12   22 o   10.950   0.2111   10.980   0.2891   10.920   0.3077 0.6908000E-01 0.4222000 
1 1 1   16   12   23 o   3.1150   0.5503   2.5330   0.8209   3.6960   0.7331 -1.164000 1.101000 
1 1 1   16   12   24 o   3.7730   0.5210   3.5150   0.7843   4.0300   0.6859 -0.5143000 1.042000 
1 1 1   16   12   25 o   7.6800   0.7243   7.5320   1.3960   7.8270   0.3858 -0.2946000 1.449000 
1 1 1   16   12   26 o   5.1250   0.3944   4.6260   0.5692   5.6230   0.5461 -0.9966000 0.7888000 
1 1 1   16   12   27 o   4.9830   0.4275   5.0530   0.4849   4.9130   0.7042 0.1396000 0.8550000 
1 1 1   16   12   28 o   12.060   0.2354   12.200   0.2671   11.910   0.3877 0.2863000 0.4708000 
1 1 1   16   12   29 f   8.8100   0.4281   9.0360   0.3231   8.5840   0.7929 0.4516000 0.8563000 
1 1 1   16   12   30 o   11.050   0.3436   11.280   0.2831   10.820   0.6262 0.4622000 0.6873000 
1 1 1   16   12   31 o   4.8490   0.4177   5.2670   0.5195   4.4310   0.6542 0.8364000 0.8354000 
1 1 1   16   12   32 o   5.9780   0.3683   5.9620   0.4537   5.9940   0.5803 -0.3173000E-01 0.7366000 
1 1 1   16   12   33 o   2.0780   0.6047   2.3860   0.9025   1.7710   0.8053 0.6153000 1.209000 
1 1 1   16   12   34 o   3.8970   0.5503   3.8340   0.6973   3.9600   0.8517 -0.1261000 1.101000 
1 1 1   16   12   35 o   6.4490   0.3655   6.3860   0.4412   6.5120   0.5828 -0.1255000 0.7310000 
1 1 1   16   12   36 o   2.8350   0.7242   3.2040   1.0790   2.4660   0.9662 0.7388000 1.448000 
1 1 1   16   12   37 o   5.8630   0.4497   5.7060   0.7533   6.0210   0.4912 -0.3152000 0.8993000 
1 1 1   16   12   38 o   5.4010   0.4828   5.5300   0.7958   5.2720   0.5471 0.2578000 0.9657000 
1 1 1   16   12   39 o   11.690   0.2615   11.770   0.4195   11.610   0.3123 0.1558000 0.5230000 
1 1 1   16   12   40 f   3.4270   0.6635   3.2610   1.0600   3.5930   0.7990 -0.3321000 1.327000 
1 1 1   16   12   41 o   3.2480   0.7146   3.7570   1.0130   2.7390   1.0080 1.018000 1.429000 
1 1 1   16   12   42 o   3.6240   0.6184   2.7850   0.9186   4.4620   0.8281 -1.677000 1.237000 
1 1 1   16   12   43 o   4.2500   0.5472   3.6540   0.8056   4.8450   0.7408 -1.191000 1.094000 
1 1 1   16   12   44 o   4.8180   0.4517   3.9440   0.7344   5.6920   0.5260 -1.748000 0.9034000 
1 1 1   16   12   45 o   5.9140   0.3426   6.1600   0.4545   5.6680   0.5127 0.4921000 0.6851000 
1 1 1   16   12   46 f   3.0710   0.5975   3.6170   0.7740   2.5260   0.9105 1.091000 1.195000 
1 1 1   16   12   47 o   1.8480   0.5550   2.0740   0.8231   1.6220   0.7449 0.4519000 1.110000 
1 1 1   16   12   48 o   2.1450   0.6008   1.9980   0.8152   2.2920   0.8829 -0.2935000 1.202000 
1 1 1   16   12   49 o   2.0090   0.5677   1.5200   0.7068   2.4990   0.8887 -0.9793000 1.135000 
1 1 1   16   12   50 o   2.4900   0.6132   2.1350   0.8267   2.8450   0.9058 -0.7102000 1.226000 
1 1 1   16   12   51 o   3.8420   0.5574   3.5650   0.8117   4.1190   0.7642 -0.5535000 1.115000 
1 1 1   16   12   52 o   3.8310   0.5295   3.1100   0.7991   4.5530   0.6950 -1.443000 1.059000 
1 1 1   16   12   53 o   6.1530   0.4435   5.6290   0.7376   6.6780   0.4928 -1.049000 0.8871000 
1 1 1   16   12   54 o   2.0650   0.5839   1.9030   0.7463   2.2280   0.8983 -0.3250000 1.168000 
1 1 1   16   12   55 o   5.4640   0.3339   5.6880   0.4010   5.2400   0.5340 0.4483000 0.6678000 
1 1 1   16   12   56 o   3.0320   0.6865   2.2750   0.7864   3.7890   1.1250 -1.514000 1.373000 
1 1 1   16   12   57 o   5.6250   0.4903   5.5380   0.2996   5.7120   0.9338 -0.1738000 0.9807000 
1 1 1   16   12   58 o   5.4760   0.3586   5.2840   0.4051   5.6690   0.5919 -0.3848000 0.7173000 
1 1 1   16   12   59 o   2.5560   0.6055   2.2990   0.7374   2.8130   0.9606 -0.5144000 1.211000 
1 1 1   16   12   60 o   4.1790   0.5006   4.8880   0.4294   3.4710   0.9045 1.417000 1.001000 
1 1 1   16   12   61 o   4.0170   0.4676   3.3800   0.5964   4.6540   0.7204 -1.275000 0.9353000 
1 1 1   16   12   62 o   2.1110   0.5246   1.4070   0.6309   2.8140   0.8384 -1.408000 1.049000 
1 1 1   16   12   63 o   3.0820   0.4803   1.5430   0.6621   4.6220   0.6959 -3.079000 0.9605000 
1 1 1   16   12   64 o   1.8460   0.5300   1.3600   0.6159   2.3330   0.8627 -0.9727000 1.060000 
1 1 1   16   12   65 o   2.6320   0.5519   2.8730   0.7037   2.3910   0.8504 0.4828000 1.104000 
1 1 1   16   12   66 o   2.0830   0.4851   2.7350   0.7044   1.4310   0.6670 1.305000 0.9701000 
1 1 1   16   12   67 o   1.6460   0.4957   1.2140   0.5673   2.0790   0.8130 -0.8648000 0.9914000 
1 1 1   16   12   68 o   2.2610   0.5552   2.2290   0.7358   2.2940   0.8317 -0.6472000E-01 1.110000 
1 1 1   16   12   69 o   2.5650   0.4954   1.6180   0.6823   3.5120   0.7185 -1.894000 0.9908000 
1 1 1   16   12   70 o   3.4330   0.4828   3.3660   0.6044   3.5000   0.7530 -0.1335000 0.9656000 
1 1 1   16   12   71 o   4.1050   0.4086   3.9850   0.5048   4.2250   0.6427 -0.2406000 0.8172000 
1 1 1   16   12   72 o   2.0060   0.5442   2.0630   0.7286   1.9490   0.8086 0.1141000 1.088000 
1 1 1   16   12   73 o   1.9510   0.5608   1.7180   0.6854   2.1830   0.8878 -0.4648000 1.122000 
1 1 1   16   12   74 o   2.1920   0.5844   1.7460   0.6702   2.6380   0.9575 -0.8929000 1.169000 
1 1 1   16   12   75 o   2.1130   0.5371   2.4480   0.6750   1.7780   0.8357 0.6699000 1.074000 
1 1 1   16   12   76 o   2.0900   0.5091   2.3210   0.6604   1.8590   0.7750 0.4620000 1.018000 
1 1 1   16   12   77 o   1.5370   0.4797   1.4690   0.6357   1.6040   0.7186 -0.1352000 0.9594000 
1 1 1   16   12   78 o   1.9830   0.5101   2.2480   0.6955   1.7190   0.7463 0.5292000 1.020000 
1 1 1   16   12   79 o   3.5240   0.4674   3.9270   0.4492   3.1210   0.8199 0.8062000 0.9349000 
1 1 1   16   12   80 o   2.3830   0.5329   2.4770   0.6555   2.2890   0.8405 0.1880000 1.066000 
1 1 1   16   12   81 o   1.6450   0.4987   1.6580   0.6608   1.6310   0.7471 0.2713000E-01 0.9974000 
1 1 1   16   12   82 o   2.0300   0.4925   0.9491   0.4695   3.1100   0.8660 -2.161000 0.9851000 
1 1 1   16   12   83 o   1.8230   0.5147   1.8900   0.6830   1.7550   0.7700 0.1343000 1.029000 
1 1 1   16   12   84 o   1.7810   0.5160   1.7730   0.6821   1.7890   0.7745 -0.1652000E-01 1.032000 
1 1 1   16   12   85 o   3.2380   0.4922   3.1680   0.5854   3.3090   0.7914 -0.1412000 0.9844000 
1 1 1   16   12   86 o   1.8550   0.5286   1.4510   0.6342   2.2600   0.8457 -0.8087000 1.057000 
1 1 1   16   14    0 o   2.3760   0.8618   2.3760   0.8618   2.3760   0.8618 0.000000 0.000000 
1 1 1   16   14    1 o   4.9410   0.4298   4.3600   0.6495   5.5220   0.5631 -1.162000 0.8596000 
1 1 1   16   14    2 o   9.2770   0.2614   9.2890   0.3786   9.2660   0.3605 0.2287000E-01 0.5227000 
1 1 1   16   14    3 o   11.950   0.2286   12.150   0.3213   11.750   0.3252 0.4094000 0.4572000 
1 1 1   16   14    4 o   4.4950   0.4837   4.8680   0.5950   4.1230   0.7627 0.7456000 0.9673000 
1 1 1   16   14    5 o   17.740   0.2075   17.820   0.2942   17.660   0.2926 0.1570000 0.4149000 
1 1 1   16   14    6 f   3.3450   0.5870   3.8680   0.7312   2.8230   0.9185 1.044000 1.174000 
1 1 1   16   14    7 o   14.240   0.3059   14.830   0.5310   13.660   0.3037 1.166000 0.6117000 
1 1 1   16   14    8 o   4.6810   0.6961   3.7190   1.2760   5.6440   0.5568 -1.925000 1.392000 
1 1 1   16   14    9 o   4.7450   0.6805   4.3360   1.2240   5.1530   0.5945 -0.8166000 1.361000 
1 1 1   16   14   10 o   3.4240   0.6029   3.6300   0.8280   3.2170   0.8764 0.4133000 1.206000 
1 1 1   16   14   11 o   2.4730   0.5890   1.7650   0.7734   3.1800   0.8885 -1.415000 1.178000 
1 1 1   16   14   12 o   7.1920   0.3225   7.4390   0.4486   6.9450   0.4634 0.4940000 0.6450000 
1 1 1   16   14   13 o   6.3380   0.3682   6.0250   0.5332   6.6510   0.5079 -0.6267000 0.7365000 
1 1 1   16   14   14 o   8.6380   0.3115   8.6760   0.4092   8.5990   0.4698 0.7642000E-01 0.6230000 
1 1 1   16   14   15 o   5.9720   0.4116   6.2140   0.5245   5.7300   0.6345 0.4832000 0.8232000 
1 1 1   16   14   16 o   1.5760   0.5116   1.8920   0.8159   1.2590   0.6175 0.6333000 1.023000 
1 1 1   16   14   17 o   4.1790   0.5269   4.1730   0.7269   4.1840   0.7630 -0.1108000E-01 1.054000 
1 1 1   16   14   18 o   5.7630   0.4411   6.3010   0.6459   5.2250   0.6010 1.076000 0.8823000 
1 1 1   16   14   19 o   4.8440   0.5104   5.1230   0.7394   4.5650   0.7038 0.5578000 1.021000 
1 1 1   16   14   20 o   3.1640   0.6410   2.8250   1.0020   3.5030   0.7994 -0.6787000 1.282000 
1 1 1   16   14   21 o   3.1580   0.6930   2.7940   1.1260   3.5230   0.8076 -0.7290000 1.386000 
1 1 1   16   14   22 o   7.5580   0.4565   7.9320   0.7732   7.1830   0.4855 0.7484000 0.9130000 
1 1 1   16   14   23 o   5.4530   0.7177   5.8030   0.5676   5.1020   1.3180 0.7010000 1.435000 
1 1 1   16   14   24 o   2.9350   0.9457   2.9350   0.9457  ?   ?       ?      ? 
1 1 1   16   14   25 o   7.8280   0.5725   7.9120   0.4390   7.7440   1.0570 0.1686000 1.145000 
1 1 1   16   14   26 o   2.4240   0.6518   2.6150   0.9535   2.2330   0.8888 0.3824000 1.304000 
1 1 1   16   14   27 o   8.8260   0.2981   8.7560   0.4329   8.8970   0.4098 -0.1405000 0.5961000 
1 1 1   16   14   28 o   14.080   0.2365   14.500   0.3344   13.650   0.3344 0.8566000 0.4729000 
1 1 1   16   14   29 o   8.9460   0.2983   9.1200   0.4251   8.7720   0.4185 0.3482000 0.5965000 
1 1 1   16   14   30 o   8.1410   0.3113   8.2030   0.4444   8.0780   0.4360 0.1255000 0.6226000 
1 1 1   16   14   31 o   4.8910   0.5240   4.2800   0.8184   5.5020   0.6547 -1.222000 1.048000 
1 1 1   16   14   32 o   4.2770   0.5987   4.4470   0.8312   4.1080   0.8620 0.3392000 1.197000 
1 1 1   16   14   33 o   4.1350   0.6606   4.0200   0.9149   4.2510   0.9532 -0.2312000 1.321000 
1 1 1   16   14   34 o   2.4660   0.6805   1.9240   0.8577   3.0080   1.0570 -1.084000 1.361000 
1 1 1   16   14   35 o   3.4060   0.7095   2.9810   0.9811   3.8320   1.0250 -0.8514000 1.419000 
1 1 1   16   14   36 o   3.1640   0.6412   1.9930   0.8761   4.3350   0.9365 -2.342000 1.282000 
1 1 1   16   14   37 o   1.9140   0.6000   2.1630   0.9122   1.6650   0.7796 0.4982000 1.200000 
1 1 1   16   14   38 o   2.6530   0.6627   3.2380   0.9916   2.0690   0.8793 1.168000 1.325000 
1 1 1   16   14   39 f   2.1130   0.6345   2.3890   0.9614   1.8380   0.8282 0.5509000 1.269000 
1 1 1   16   14   40 o   6.1660   0.4311   5.9600   0.6464   6.3710   0.5705 -0.4113000 0.8622000 
1 1 1   16   14   41 o   1.8680   0.5893   2.1180   0.8988   1.6190   0.7625 0.4989000 1.179000 
1 1 1   16   14   42 o   4.7610   0.5484   3.6980   0.9045   5.8250   0.6206 -2.127000 1.097000 
1 1 1   16   14   43 o   2.9940   0.6988   2.8120   0.9702   3.1770   1.0060 -0.3643000 1.398000 
1 1 1   16   14   44 o   8.4300   0.3368   8.2170   0.4530   8.6440   0.4984 -0.4266000 0.6735000 
1 1 1   16   14   45 o   4.3390   0.5544   3.6310   0.8869   5.0470   0.6653 -1.416000 1.109000 
1 1 1   16   14   46 o   3.9100   0.5951   3.8560   0.8825   3.9640   0.7986 -0.1076000 1.190000 
1 1 1   16   14   47 o   2.3780   0.5572   3.2800   0.8548   1.4750   0.7150 1.805000 1.114000 
1 1 1   16   14   48 o   2.1490   0.6174   2.1680   0.8586   2.1290   0.8874 0.3940000E-01 1.235000 
1 1 1   16   14   49 o   1.9560   0.5793   1.8240   0.7734   2.0880   0.8626 -0.2637000 1.159000 
1 1 1   16   14   50 o   1.9640   0.5773   2.0790   0.8097   1.8480   0.8230 0.2310000 1.155000 
1 1 1   16   14   51 o   2.1680   0.6496   1.9320   0.7639   2.4050   1.0510 -0.4737000 1.299000 
1 1 1   16   14   52 o   2.2840   0.6738   1.7840   0.7216   2.7830   1.1380 -0.9984000 1.348000 
1 1 1   16   14   53 o   2.5330   0.6948   1.9240   0.7303   3.1410   1.1820 -1.217000 1.390000 
1 1 1   16   14   54 o   3.4680   0.5791   3.4840   0.6204   3.4520   0.9780 0.3209000E-01 1.158000 
1 1 1   16   14   55 o   3.0480   0.6150   2.6620   0.7326   3.4350   0.9879 -0.7728000 1.230000 
1 1 1   16   14   56 o   2.8670   0.5568   2.6110   0.7266   3.1230   0.8439 -0.5121000 1.114000 
1 1 1   16   14   57 o   3.6120   0.4642   3.2420   0.6318   3.9830   0.6803 -0.7405000 0.9285000 
1 1 1   16   14   58 o   1.6630   0.5120   1.6020   0.6812   1.7230   0.7646 -0.1209000 1.024000 
1 1 1   16   14   59 o   2.1060   0.5530   1.7160   0.7020   2.4970   0.8547 -0.7812000 1.106000 
1 1 1   16   14   60 o   2.1800   0.5592   1.7410   0.7103   2.6190   0.8640 -0.8788000 1.118000 
1 1 1   16   14   61 o   2.1570   0.5587   1.8690   0.7247   2.4460   0.8505 -0.5771000 1.117000 
1 1 1   16   14   62 o   3.6650   0.4593   3.4410   0.5995   3.8890   0.6961 -0.4476000 0.9187000 
1 1 1   16   14   63 o   1.7330   0.5153   1.7750   0.7131   1.6920   0.7441 0.8258000E-01 1.031000 
1 1 1   16   14   64 o   3.2280   0.5205   3.7260   0.5520   2.7310   0.8827 0.9950000 1.041000 
1 1 1   16   14   65 o   2.3120   0.5412   1.8250   0.6659   2.7990   0.8532 -0.9734000 1.082000 
1 1 1   16   14   66 o   2.0920   0.5716   1.6540   0.6492   2.5290   0.9409 -0.8754000 1.143000 
1 1 1   16   14   67 o   2.3160   0.5285   2.3230   0.6369   2.3080   0.8436 0.1504000E-01 1.057000 
1 1 1   16   14   68 o   2.3200   0.5716   1.5770   0.7095   3.0640   0.8964 -1.487000 1.143000 
1 1 1   16   14   69 o   3.2790   0.5454   3.1340   0.6666   3.4240   0.8634 -0.2891000 1.091000 
1 1 1   16   14   70 o   2.1530   0.5607   2.1060   0.7379   2.2000   0.8443 -0.9424000E-01 1.121000 
1 1 1   16   14   71 o   2.1130   0.4855   2.7410   0.6809   1.4860   0.6922 1.255000 0.9710000 
1 1 1   16   14   72 o   2.2160   0.5481   1.6930   0.6927   2.7390   0.8496 -1.046000 1.096000 
1 1 1   16   14   73 o   2.2570   0.5725   2.1200   0.7477   2.3940   0.8671 -0.2744000 1.145000 
1 1 1   16   14   74 o   2.0690   0.5532   2.0030   0.7424   2.1350   0.8203 -0.1313000 1.106000 
1 1 1   16   14   75 o   4.4270   0.3777   4.1400   0.4717   4.7140   0.5900 -0.5732000 0.7554000 
1 1 1   16   14   76 o   1.3950   0.4629   1.2870   0.6016   1.5040   0.7037 -0.2173000 0.9258000 
1 1 1   16   14   77 o   2.5130   0.6092   2.3770   0.7647   2.6490   0.9486 -0.2714000 1.218000 
1 1 1   16   14   78 o   1.6990   0.5231   1.6900   0.6898   1.7090   0.7865 -0.1948000E-01 1.046000 
1 1 1   16   14   79 o   2.4150   0.5794   1.7440   0.6971   3.0860   0.9257 -1.342000 1.159000 
1 1 1   16   14   80 o   1.6430   0.4909   1.8940   0.7213   1.3920   0.6661 0.5024000 0.9818000 
1 1 1   16   14   81 o   2.3360   0.5556   2.2170   0.7223   2.4560   0.8445 -0.2389000 1.111000 
1 1 1   16   14   82 o   1.6810   0.5184   1.7710   0.7357   1.5900   0.7304 0.1813000 1.037000 
1 1 1   16   16    0 o   7.4570   0.5359   7.4570   0.5359   7.4570   0.5359 0.000000 0.000000 
1 1 1   16   16    1 o   5.6760   0.4707   5.6950   0.6536   5.6560   0.6774 0.3953000E-01 0.9414000 
1 1 1   16   16    2 o   5.0390   0.5349   5.1390   0.7222   4.9390   0.7892 0.2003000 1.070000 
1 1 1   16   16    3 o   3.1430   0.7125   3.2280   1.0380   3.0580   0.9761 0.1704000 1.425000 
1 1 1   16   16    4 o   6.2400   0.4613   5.5350   0.7459   6.9450   0.5429 -1.410000 0.9225000 
1 1 1   16   16    5 o   6.2070   0.4382   6.1720   0.6260   6.2410   0.6133 -0.6975000E-01 0.8764000 
1 1 1   16   16    6 o   5.9330   0.4553   6.1210   0.6350   5.7440   0.6526 0.3768000 0.9106000 
1 1 1   16   16    7 o   2.1130   0.6335   1.7660   0.8223   2.4610   0.9640 -0.6956000 1.267000 
1 1 1   16   16    8 o   7.0940   0.3895   7.2240   0.5425   6.9650   0.5590 0.2587000 0.7789000 
1 1 1   16   16    9 o   2.1660   0.6608   2.2100   0.9573   2.1220   0.9111 0.8762000E-01 1.322000 
1 1 1   16   16   10 o   9.2640   0.3344   8.7400   0.5138   9.7880   0.4282 -1.048000 0.6688000 
1 1 1   16   16   11 o   4.9570   0.6533   4.3100   1.1260   5.6030   0.6621 -1.293000 1.307000 
1 1 1   16   16   12 o   4.9230   0.6579   4.3470   1.1290   5.4990   0.6766 -1.152000 1.316000 
1 1 1   16   16   13 o   3.6410   0.7277   3.7060   1.0980   3.5760   0.9555 0.1304000 1.455000 
1 1 1   16   16   14 o   6.1100   0.4517   5.7160   0.6862   6.5040   0.5875 -0.7888000 0.9033000 
1 1 1   16   16   15 o   5.1740   0.5441   5.3680   0.8041   4.9810   0.7333 0.3870000 1.088000 
1 1 1   16   16   16 o   5.2280   0.7510   6.2520   0.6733   4.2030   1.3430 2.049000 1.502000 
1 1 1   16   16   17 o   5.9000   0.8377   5.7090   1.2700   6.0920   1.0920 -0.3830000 1.675000 
1 1 1   16   16   18 o   6.0800   0.8138   6.8450   1.0800   5.3140   1.2180 1.531000 1.628000 
1 1 1   16   16   19 o   5.1770   0.7425   5.0370   1.3230   5.3180   0.6738 -0.2811000 1.485000 
1 1 1   16   16   20 o   8.0340   0.4069   8.0540   0.6166   8.0140   0.5311 0.4021000E-01 0.8138000 
1 1 1   16   16   21 o   3.5140   0.7060   4.7310   1.0480   2.2970   0.9462 2.434000 1.412000 
1 1 1   16   16   22 o   5.1620   0.4891   4.5270   0.7673   5.7980   0.6069 -1.271000 0.9783000 
1 1 1   16   16   23 o   5.4450   0.4277   5.1020   0.6452   5.7870   0.5617 -0.6855000 0.8555000 
1 1 1   16   16   24 o   2.5210   0.6407   2.0730   0.8940   2.9700   0.9179 -0.8970000 1.281000 
1 1 1   16   16   25 o   12.320   0.2857   11.730   0.3362   12.910   0.4621 -1.174000 0.5715000 
1 1 1   16   16   26 o   2.1940   0.6568   1.4630   0.7091   2.9250   1.1060 -1.462000 1.314000 
1 1 1   16   16   27 o   4.5460   0.6004   4.2660   0.8319   4.8270   0.8658 -0.5609000 1.201000 
1 1 1   16   16   28 o   2.8670   0.6930   2.1950   0.9243   3.5380   1.0330 -1.344000 1.386000 
1 1 1   16   16   29 o   3.9530   0.6289   4.5530   0.7492   3.3520   1.0100 1.201000 1.258000 
1 1 1   16   16   30 o   3.9310   0.6407   2.6440   0.9515   5.2180   0.8583 -2.574000 1.281000 
1 1 1   16   16   31 o   2.5470   0.6950   2.0310   0.8659   3.0620   1.0870 -1.031000 1.390000 
1 1 1   16   16   32 o   2.3950   0.6843   2.1200   0.8674   2.6700   1.0590 -0.5499000 1.369000 
1 1 1   16   16   33 o   2.0150   0.6169   1.8380   0.8058   2.1920   0.9344 -0.3539000 1.234000 
1 1 1   16   16   34 o   5.9110   0.4244   5.0940   0.5770   6.7280   0.6227 -1.633000 0.8489000 
1 1 1   16   16   35 o   4.0530   0.5982   3.6380   0.7757   4.4680   0.9108 -0.8297000 1.196000 
1 1 1   16   16   36 o   4.5540   0.5418   3.8960   0.7460   5.2110   0.7860 -1.316000 1.084000 
1 1 1   16   16   37 o   6.4660   0.4623   5.9090   0.7043   7.0230   0.5990 -1.114000 0.9246000 
1 1 1   16   16   38 f   5.8170   0.5216   5.8170   0.5216  ?   ?       ?      ? 
1 1 1   16   16   39 o   3.6810   0.6358   2.9400   0.8707   4.4230   0.9266 -1.483000 1.272000 
1 1 1   16   16   40 o   5.0770   0.4855   4.7660   0.6028   5.3880   0.7612 -0.6222000 0.9710000 
1 1 1   16   16   41 o   2.9460   0.6933   2.1920   0.8575   3.7000   1.0900 -1.508000 1.387000 
1 1 1   16   16   42 o   2.1510   0.6489   1.7700   0.7806   2.5320   1.0370 -0.7618000 1.298000 
1 1 1   16   16   43 o   2.6630   0.6507   2.9440   0.8090   2.3820   1.0190 0.5622000 1.301000 
1 1 1   16   16   44 o   2.7280   0.6814   1.9000   0.7654   3.5560   1.1270 -1.656000 1.363000 
1 1 1   16   16   45 o   2.1910   0.6426   2.0030   0.7713   2.3790   1.0280 -0.3754000 1.285000 
1 1 1   16   16   46 o   2.7040   0.7561   2.7040   0.7561  ?   ?       ?      ? 
1 1 1   16   16   47 o   2.6250   0.7827   2.6250   0.7827  ?   ?       ?      ? 
1 1 1   16   16   48 o   1.9900   0.6101   1.9490   0.7650   2.0300   0.9506 -0.8181000E-01 1.220000 
1 1 1   16   16   49 f   3.0800   0.6539   2.3060   0.7811   3.8540   1.0490 -1.548000 1.308000 
1 1 1   16   16   50 o   2.2180   0.6252   2.1390   0.7749   2.2980   0.9813 -0.1583000 1.250000 
1 1 1   16   16   51 o   2.1340   0.5979   2.2140   0.7612   2.0540   0.9224 0.1600000 1.196000 
1 1 1   16   16   52 o   2.3970   0.5973   2.2490   0.7624   2.5450   0.9199 -0.2963000 1.195000 
1 1 1   16   16   53 o   1.7640   0.5456   1.3370   0.6214   2.1910   0.8969 -0.8540000 1.091000 
1 1 1   16   16   54 o   1.7830   0.5499   1.5690   0.6875   1.9970   0.8586 -0.4282000 1.100000 
1 1 1   16   16   55 o   3.0430   0.5951   2.6900   0.7307   3.3950   0.9396 -0.7044000 1.190000 
1 1 1   16   16   56 o   3.0180   0.5708   2.1070   0.7601   3.9290   0.8518 -1.822000 1.142000 
1 1 1   16   16   57 o   2.7550   0.5618   2.2910   0.7614   3.2190   0.8262 -0.9280000 1.124000 
1 1 1   16   16   58 o   1.8420   0.5296   1.9880   0.7472   1.6960   0.7507 0.2924000 1.059000 
1 1 1   16   16   59 o   2.4020   0.5714   2.1020   0.7545   2.7010   0.8584 -0.5989000 1.143000 
1 1 1   16   16   60 o   2.2380   0.5643   1.8890   0.7306   2.5870   0.8602 -0.6980000 1.129000 
1 1 1   16   16   61 o   2.2950   0.5990   1.9910   0.7481   2.5990   0.9358 -0.6081000 1.198000 
1 1 1   16   16   62 o   2.6540   0.6055   2.2130   0.7497   3.0960   0.9510 -0.8832000 1.211000 
1 1 1   16   16   63 o   1.7060   0.5188   1.8800   0.7399   1.5310   0.7273 0.3491000 1.038000 
1 1 1   16   16   64 o   1.9110   0.5348   1.4680   0.6597   2.3550   0.8420 -0.8869000 1.070000 
1 1 1   16   16   65 o   1.9700   0.5488   1.6150   0.6955   2.3240   0.8492 -0.7091000 1.098000 
1 1 1   16   16   66 o   2.2300   0.5714   2.2940   0.7648   2.1670   0.8491 0.1272000 1.143000 
1 1 1   16   16   67 o   2.1280   0.5591   1.8920   0.7249   2.3640   0.8515 -0.4727000 1.118000 
1 1 1   16   16   68 o   2.4550   0.6107   1.9260   0.7696   2.9840   0.9485 -1.058000 1.221000 
1 1 1   16   16   69 o   2.6400   0.5721   2.8440   0.7624   2.4360   0.8531 0.4084000 1.144000 
1 1 1   16   16   70 o   1.8390   0.5475   1.7660   0.7539   1.9120   0.7940 -0.1464000 1.095000 
1 1 1   16   16   71 o   2.8330   0.5654   2.7370   0.7525   2.9300   0.8440 -0.1924000 1.131000 
1 1 1   16   16   72 o   1.7230   0.5087   1.9290   0.7380   1.5170   0.7005 0.4116000 1.017000 
1 1 1   16   16   73 o   2.2620   0.5656   2.5220   0.7340   2.0010   0.8608 0.5214000 1.131000 
1 1 1   16   16   74 f   1.8490   0.5370   2.0560   0.7440   1.6430   0.7746 0.4131000 1.074000 
1 1 1   16   16   75 o   1.5910   0.4994   1.4220   0.6432   1.7600   0.7641 -0.3379000 0.9988000 
1 1 1   16   16   76 o   2.0870   0.5639   1.5520   0.7329   2.6220   0.8573 -1.070000 1.128000 
1 1 1   16   18    0 o   2.6870   1.0320   2.6870   1.0320   2.6870   1.0320 0.000000 0.000000 
1 1 1   16   18    1 o   3.5120   0.7358   4.6340   1.1010   2.3900   0.9765 2.243000 1.472000 
1 1 1   16   18    2 f   4.4290   0.7217   4.2100   1.1720   4.6480   0.8424 -0.4383000 1.443000 
1 1 1   16   18    3 o   2.6070   0.7495   2.5780   1.1000   2.6360   1.0190 -0.5775000E-01 1.499000 
1 1 1   16   18    4 o   4.4980   0.7582   5.2360   1.1270   3.7600   1.0150 1.476000 1.516000 
1 1 1   16   18    5 o   2.9690   0.7409   2.7820   1.0400   3.1550   1.0550 -0.3730000 1.482000 
1 1 1   16   18    6 f   3.4730   0.7323   3.2180   1.0590   3.7280   1.0120 -0.5101000 1.465000 
1 1 1   16   18    7 o   2.5980   0.6772   1.8370   0.8556   3.3590   1.0500 -1.522000 1.354000 
1 1 1   16   18    8 o   4.6620   0.7198   5.1670   0.8155   4.1570   1.1860 1.010000 1.440000 
1 1 1   16   18    9 o   2.3450   0.7165   2.0960   0.9279   2.5930   1.0920 -0.4975000 1.433000 
1 1 1   16   18   10 o   4.5390   0.6702   4.2690   0.9395   4.8090   0.9560 -0.5404000 1.340000 
1 1 1   16   18   11 o   2.0840   0.6294   2.5670   1.0020   1.6010   0.7618 0.9660000 1.259000 
1 1 1   16   18   12 o   1.9110   0.6107   2.0840   0.9275   1.7390   0.7946 0.3453000 1.221000 
1 1 1   16   18   13 o   3.0010   0.7091   2.3740   1.0850   3.6270   0.9137 -1.253000 1.418000 
1 1 1   16   18   14 o   3.6090   0.7813   4.3410   1.2570   2.8770   0.9283 1.464000 1.563000 
1 1 1   16   18   15 o   3.1530   0.6879   2.7500   1.0140   3.5570   0.9295 -0.8067000 1.376000 
1 1 1   16   18   16 o   3.4040   0.7565   3.3260   1.0160   3.4820   1.1210 -0.1567000 1.513000 
1 1 1   16   18   17 o   7.3180   0.4792   8.2570   0.5321   6.3790   0.7971 1.877000 0.9583000 
1 1 1   16   18   18 o   3.0920   0.6527   2.7300   0.9235   3.4540   0.9227 -0.7237000 1.305000 
1 1 1   16   18   19 o   2.8260   0.6354   2.3190   0.8834   3.3340   0.9134 -1.016000 1.271000 
1 1 1   16   18   20 o   1.9140   0.5784   1.5940   0.7416   2.2340   0.8879 -0.6398000 1.157000 
1 1 1   16   18   21 o   3.4940   0.5812   3.9480   0.7675   3.0390   0.8729 0.9098000 1.162000 
1 1 1   16   18   22 o   2.7330   0.6314   3.0430   0.8911   2.4230   0.8946 0.6197000 1.263000 
1 1 1   16   18   23 o   3.6150   0.5598   4.0890   0.6809   3.1420   0.8889 0.9478000 1.120000 
1 1 1   16   18   24 o   2.3510   0.6073   2.1490   0.8513   2.5540   0.8665 -0.4051000 1.215000 
1 1 1   16   18   25 o   2.9560   0.6099   2.9470   0.8503   2.9640   0.8745 -0.1700000E-01 1.220000 
1 1 1   16   18   26 o   2.2820   0.6056   2.4930   0.8572   2.0700   0.8555 0.4227000 1.211000 
1 1 1   16   18   27 o   2.1630   0.6024   2.1870   0.8510   2.1400   0.8529 0.4689000E-01 1.205000 
1 1 1   16   18   28 o   3.9160   0.5024   4.0860   0.6416   3.7470   0.7732 0.3385000 1.005000 
1 1 1   16   18   29 o   2.4580   0.6601   2.6200   0.8373   2.2970   1.0210 0.3228000 1.320000 
1 1 1   16   18   30 o   4.3680   0.6010   3.8140   0.6590   4.9230   1.0050 -1.110000 1.202000 
1 1 1   16   18   31 o   2.4180   0.6720   2.1050   0.8252   2.7320   1.0610 -0.6271000 1.344000 
1 1 1   16   18   32 o   5.0280   0.5376   5.0280   0.5376  ?   ?       ?      ? 
1 1 1   16   18   33 o   2.1160   0.6377   1.7700   0.7528   2.4610   1.0300 -0.6913000 1.275000 
1 1 1   16   18   34 o   7.1150   0.3936   5.8160   0.4451   8.4130   0.6493 -2.597000 0.7872000 
1 1 1   16   18   35 o   3.8450   0.6731   2.9620   0.8131   4.7280   1.0730 -1.766000 1.346000 
1 1 1   16   18   36 o   3.8080   0.6190   2.4690   0.8518   5.1460   0.8983 -2.678000 1.238000 
1 1 1   16   18   37 o   1.7490   0.5811   1.8460   0.8423   1.6530   0.8007 0.1929000 1.162000 
1 1 1   16   18   38 o   2.8960   0.6893   1.9000   0.8685   3.8930   1.0710 -1.993000 1.379000 
1 1 1   16   18   39 o   3.1440   0.7450   3.4360   1.0050   2.8520   1.1000 0.5844000 1.490000 
1 1 1   16   18   40 o   3.5660   0.9726   3.5660   0.9726  ?   ?       ?      ? 
1 1 1   16   18   41 o   2.6560   0.9863   2.6560   0.9863  ?   ?       ?      ? 
1 1 1   16   18   42 f   1.9940   0.6269   2.3090   0.9431   1.6800   0.8263 0.6294000 1.254000 
1 1 1   16   18   43 o   3.3600   0.7557   3.3520   0.9442   3.3680   1.1800 -0.1572000E-01 1.511000 
1 1 1   16   18   44 o   2.7120   0.7341   2.4910   0.9696   2.9340   1.1030 -0.4426000 1.468000 
1 1 1   16   18   45 o   3.4380   0.7064   3.4340   0.9088   3.4420   1.0820 -0.7582000E-02 1.413000 
1 1 1   16   18   46 o   3.0810   0.6978   2.2880   0.9166   3.8740   1.0520 -1.587000 1.396000 
1 1 1   16   18   47 o   2.9050   0.7073   3.1040   0.9497   2.7060   1.0480 0.3979000 1.415000 
1 1 1   16   18   48 o   3.6950   0.6863   3.5480   0.8868   3.8430   1.0480 -0.2950000 1.373000 
1 1 1   16   18   49 o   2.0500   0.6181   1.5750   0.6911   2.5240   1.0250 -0.9480000 1.236000 
1 1 1   16   18   50 o   4.3380   0.5532   3.3950   0.6527   5.2810   0.8933 -1.886000 1.106000 
1 1 1   16   18   51 o   1.8490   0.5919   1.5670   0.6858   2.1310   0.9649 -0.5633000 1.184000 
1 1 1   16   18   52 o   3.5020   0.6127   2.2120   0.7737   4.7910   0.9503 -2.579000 1.225000 
1 1 1   16   18   53 o   2.1240   0.6366   1.4430   0.6569   2.8050   1.0910 -1.362000 1.273000 
1 1 1   16   18   54 o   5.0100   0.5014   3.8830   0.5811   6.1370   0.8172 -2.254000 1.003000 
1 1 1   16   18   55 o   2.7980   0.5200   3.7700   0.5673   1.8260   0.8718 1.944000 1.040000 
1 1 1   16   18   56 o   2.8350   0.7470   2.8350   0.7470  ?   ?       ?      ? 
1 1 1   16   18   57 o   2.4930   0.6753   2.0090   0.7498   2.9770   1.1230 -0.9680000 1.351000 
1 1 1   16   18   58 o   3.1840   0.6770   2.7910   0.7374   3.5760   1.1360 -0.7855000 1.354000 
1 1 1   16   18   59 o   2.3500   0.5860   2.6210   0.7654   2.0780   0.8877 0.5430000 1.172000 
1 1 1   16   18   60 o   2.2720   0.6047   1.8880   0.8343   2.6550   0.8755 -0.7673000 1.209000 
1 1 1   16   18   61 f   3.5200   0.5960   3.6540   0.8931   3.3860   0.7895 0.2681000 1.192000 
1 1 1   16   18   62 o   1.8300   0.5820   1.6150   0.7612   2.0450   0.8805 -0.4304000 1.164000 
1 1 1   16   18   63 o   2.9410   0.7046   3.4250   1.1280   2.4570   0.8449 0.9682000 1.409000 
1 1 1   16   18   64 o   2.2360   0.6354   2.9150   1.0510   1.5570   0.7149 1.358000 1.271000 
1 1 1   16   18   65 o   2.2810   0.6124   1.9920   0.8712   2.5700   0.8608 -0.5776000 1.225000 
1 1 1   16   18   66 o   3.1740   0.7011   3.0360   1.1420   3.3120   0.8137 -0.2759000 1.402000 
1 1 1   16   18   67 o   2.6980   0.7107   3.3580   1.1570   2.0370   0.8253 1.321000 1.421000 
1 1 1   16   18   68 f   3.5950   0.6295   2.4890   1.0610   4.7010   0.6782 -2.212000 1.259000 
1 1 1   16   18   69 o   2.3600   0.6787   2.1750   0.9791   2.5460   0.9400 -0.3709000 1.357000 
1 1 1   16   20    0 o   1.9370   0.8507   1.9370   0.8507   1.9370   0.8507 0.000000 0.000000 
1 1 1   16   20    1 o   2.6320   0.6389   1.8890   0.8870   3.3760   0.9199 -1.487000 1.278000 
1 1 1   16   20    2 o   2.2040   0.6434   1.8760   0.8823   2.5310   0.9367 -0.6552000 1.287000 
1 1 1   16   20    3 o   1.9930   0.6282   1.8490   0.8741   2.1370   0.9026 -0.2885000 1.256000 
1 1 1   16   20    4 o   2.4150   0.6844   3.1040   1.1140   1.7270   0.7953 1.377000 1.369000 
1 1 1   16   20    5 o   2.6680   0.6220   1.9180   0.8446   3.4170   0.9133 -1.499000 1.244000 
1 1 1   16   20    6 o   2.4390   0.6591   2.5510   0.9431   2.3270   0.9210 0.2242000 1.318000 
1 1 1   16   20    7 o   3.5980   0.6417   3.5200   0.9148   3.6750   0.9001 -0.1542000 1.283000 
1 1 1   16   20    8 o   2.6810   0.7211   1.6460   0.7706   3.7170   1.2190 -2.071000 1.442000 
1 1 1   16   20    9 o   2.9250   0.8115   2.7660   1.0900   3.0850   1.2020 -0.3185000 1.623000 
1 1 1   16   20   10 o   3.1090   0.8115   2.4100   1.0400   3.8090   1.2460 -1.400000 1.623000 
1 1 1   16   20   11 f   2.8490   0.7319   3.1610   0.9509   2.5370   1.1130 0.6238000 1.464000 
1 1 1   16   20   12 o   2.0390   0.6498   2.0090   0.8599   2.0690   0.9745 -0.6072000E-01 1.300000 
1 1 1   16   20   13 o   3.9530   0.5984   3.6580   0.8797   4.2480   0.8115 -0.5902000 1.197000 
1 1 1   16   20   14 o   2.8060   0.6362   3.3090   0.8789   2.3040   0.9201 1.005000 1.272000 
1 1 1   16   20   15 o   2.0820   0.6051   1.6840   0.7699   2.4800   0.9338 -0.7954000 1.210000 
1 1 1   16   20   16 o   2.1220   0.6172   2.2830   0.8935   1.9610   0.8516 0.3224000 1.234000 
1 1 1   16   20   17 o   2.4950   0.6272   1.9760   0.8354   3.0140   0.9358 -1.039000 1.254000 
1 1 1   16   20   18 o   1.9450   0.5801   2.2740   0.8797   1.6150   0.7564 0.6597000 1.160000 
1 1 1   16   20   19 o   3.7710   0.5773   3.8310   0.7767   3.7100   0.8544 0.1205000 1.155000 
1 1 1   16   20   20 o   2.4130   0.6224   1.9440   0.8249   2.8820   0.9321 -0.9380000 1.245000 
1 1 1   16   20   21 o   3.6440   0.7092   4.1770   0.9331   3.1110   1.0680 1.065000 1.418000 
1 1 1   16   20   22 o   4.6650   0.4833   4.9880   0.6180   4.3410   0.7432 0.6476000 0.9665000 
1 1 1   16   20   23 o   2.4560   0.6350   2.2940   0.8637   2.6190   0.9310 -0.3247000 1.270000 
1 1 1   16   20   24 o   3.9060   0.5387   3.4050   0.8228   4.4070   0.6957 -1.001000 1.077000 
1 1 1   16   20   25 o   3.0220   0.5924   2.1550   0.8673   3.8890   0.8071 -1.734000 1.185000 
1 1 1   16   20   26 o   1.8060   0.5579   1.4370   0.6837   2.1740   0.8817 -0.7368000 1.116000 
1 1 1   16   20   27 o   3.7100   0.6079   4.1030   0.8770   3.3160   0.8420 0.7864000 1.216000 
1 1 1   16   20   28 o   1.9460   0.6250   1.9100   0.8516   1.9820   0.9150 -0.7186000E-01 1.250000 
1 1 1   16   20   29 o   4.4770   0.6627   3.7500   0.8403   5.2050   1.0250 -1.455000 1.325000 
1 1 1   16   20   30 o   2.4450   0.7001   1.9500   0.8100   2.9390   1.1420 -0.9885000 1.400000 
1 1 1   16   20   31 o   2.9010   0.6708   3.2730   0.8342   2.5290   1.0510 0.7439000 1.342000 
1 1 1   16   20   32 o   2.0900   0.8261   2.0900   0.8261  ?   ?       ?      ? 
1 1 1   16   20   33 o   2.2500   0.8511   2.2500   0.8511  ?   ?       ?      ? 
1 1 1   16   20   34 o   1.7930   0.7794   1.7930   0.7794  ?   ?       ?      ? 
1 1 1   16   20   35 o   2.2590   0.6483   2.2790   0.8400   2.2390   0.9876 0.4006000E-01 1.297000 
1 1 1   16   20   36 o   2.9430   0.7025   2.1760   0.8397   3.7100   1.1260 -1.534000 1.405000 
1 1 1   16   20   37 o   2.6800   0.5508   3.7210   0.7602   1.6400   0.7974 2.081000 1.102000 
1 1 1   16   20   38 o   3.4970   0.7157   3.3170   0.7944   3.6770   1.1910 -0.3598000 1.431000 
1 1 1   16   20   39 o   2.9910   0.7363   2.3740   0.8706   3.6090   1.1880 -1.236000 1.473000 
1 1 1   16   20   40 o   2.4300   0.6741   2.2500   0.8392   2.6100   1.0550 -0.3592000 1.348000 
1 1 1   16   20   41 o   2.2350   0.6510   1.9190   0.7683   2.5520   1.0510 -0.6330000 1.302000 
1 1 1   16   20   42 o   1.7920   0.5787   1.7320   0.7458   1.8520   0.8850 -0.1207000 1.157000 
1 1 1   16   20   43 o   2.8820   0.6773   2.8140   0.7559   2.9500   1.1240 -0.1362000 1.355000 
1 1 1   16   20   44 o   2.5330   0.6620   2.4210   0.7698   2.6460   1.0770 -0.2251000 1.324000 
1 1 1   16   20   45 o   2.6730   0.6652   1.7310   0.7336   3.6140   1.1100 -1.883000 1.330000 
1 1 1   16   20   46 o   2.5140   0.6501   2.6670   0.7620   2.3600   1.0530 0.3069000 1.300000 
1 1 1   16   20   47 o   3.5040   0.6990   2.5890   0.7741   4.4190   1.1640 -1.830000 1.398000 
1 1 1   16   20   48 o   2.0540   0.6275   1.8040   0.7467   2.3040   1.0090 -0.4994000 1.255000 
1 1 1   16   20   49 o   2.5960   0.6569   2.5890   0.7847   2.6040   1.0540 -0.1491000E-01 1.314000 
1 1 1   16   20   50 o   2.1890   0.6456   1.6430   0.7128   2.7340   1.0770 -1.091000 1.291000 
1 1 1   16   20   51 o   2.2730   0.6488   1.9910   0.7626   2.5550   1.0500 -0.5640000 1.298000 
1 1 1   16   20   52 o   2.7010   0.6599   1.6800   0.7184   3.7230   1.1070 -2.044000 1.320000 
1 1 1   16   20   53 o   2.2850   0.6458   1.4480   0.6595   3.1210   1.1100 -1.673000 1.292000 
1 1 1   16   20   54 o   2.2110   0.6416   1.9530   0.7541   2.4690   1.0380 -0.5166000 1.283000 
1 1 1   16   20   55 o   2.3260   0.6589   1.8750   0.7560   2.7770   1.0790 -0.9024000 1.318000 
1 1 1   16   20   56 o   2.0180   0.5706   2.3320   0.7951   1.7040   0.8186 0.6279000 1.141000 
1 1 1   16   20   57 o   2.1700   0.6503   1.7980   0.7529   2.5420   1.0610 -0.7433000 1.301000 
1 1 1   16   20   58 o   3.2910   0.5902   1.6130   0.7141   4.9690   0.9399 -3.356000 1.180000 
1 1 1   16   20   59 o   3.0890   0.6598   2.1010   0.7748   4.0760   1.0680 -1.975000 1.320000 
1 1 1   16   20   60 o   2.7280   0.5780   3.1770   0.7184   2.2790   0.9056 0.8981000 1.156000 
1 1 1   16   20   61 o   2.0980   0.6437   1.6880   0.7204   2.5080   1.0670 -0.8194000 1.287000 
1 1 1   16   22    0 o   2.3230   0.8982   2.3230   0.8982   2.3230   0.8982 0.000000 0.000000 
1 1 1   16   22    1 o   2.3750   0.6191   1.9940   0.8291   2.7560   0.9197 -0.7618000 1.238000 
1 1 1   16   22    2 o   1.8290   0.5673   1.9510   0.8399   1.7080   0.7629 0.2432000 1.135000 
1 1 1   16   22    3 o   3.0840   0.5971   3.9270   0.7959   2.2410   0.8902 1.686000 1.194000 
1 1 1   16   22    4 o   2.8140   0.5983   3.6590   0.8565   1.9690   0.8356 1.690000 1.197000 
1 1 1   16   22    5 o   2.7540   0.7168   3.0760   1.1170   2.4320   0.8993 0.6445000 1.434000 
1 1 1   16   22    6 f   3.1170   0.7149   3.3720   1.1210   2.8610   0.8878 0.5110000 1.430000 
1 1 1   16   22    7 o   3.0990   0.6423   3.4200   0.8393   2.7770   0.9726 0.6431000 1.285000 
1 1 1   16   22    8 o   3.1860   0.6904   3.1810   0.8956   3.1900   1.0510 -0.8295000E-02 1.381000 
1 1 1   16   22    9 o   2.1670   0.5929   1.8180   0.8045   2.5150   0.8711 -0.6973000 1.186000 
1 1 1   16   22   10 o   3.1980   0.6206   2.7840   0.9415   3.6120   0.8087 -0.8278000 1.241000 
1 1 1   16   22   11 o   1.7180   0.5443   1.5970   0.7426   1.8390   0.7959 -0.2412000 1.089000 
1 1 1   16   22   12 o   2.6410   0.6172   2.5610   0.8222   2.7210   0.9208 -0.1594000 1.234000 
1 1 1   16   22   13 o   2.0030   0.5659   1.5960   0.7142   2.4100   0.8779 -0.8135000 1.132000 
1 1 1   16   22   14 o   2.3480   0.5879   2.5880   0.7950   2.1080   0.8662 0.4795000 1.176000 
1 1 1   16   22   15 o   2.5060   0.5996   2.4130   0.8205   2.5980   0.8746 -0.1848000 1.199000 
1 1 1   16   22   16 o   2.8190   0.6500   3.2900   0.9536   2.3470   0.8835 0.9428000 1.300000 
1 1 1   16   22   17 o   3.1200   0.7262   3.7940   1.1540   2.4450   0.8817 1.349000 1.452000 
1 1 1   16   22   18 o   1.9210   0.6198   2.0780   0.9544   1.7630   0.7908 0.3151000 1.240000 
1 1 1   16   22   19 o   2.8520   0.7235   3.3590   1.1570   2.3450   0.8683 1.013000 1.447000 
1 1 1   16   22   20 o   1.6820   0.5435   1.8770   0.8312   1.4880   0.7005 0.3893000 1.087000 
1 1 1   16   22   21 o   3.6810   0.5357   3.4480   0.7142   3.9150   0.7987 -0.4671000 1.071000 
1 1 1   16   22   22 o   2.4780   0.5437   3.1650   0.7408   1.7920   0.7959 1.372000 1.087000 
1 1 1   16   22   23 o   2.7110   0.5885   1.3540   0.6359   4.0690   0.9904 -2.715000 1.177000 
1 1 1   16   22   24 o   2.1580   0.6334   1.6910   0.7349   2.6250   1.0320 -0.9341000 1.267000 
1 1 1   16   22   25 o   2.9140   0.6633   2.7820   0.7760   3.0460   1.0760 -0.2644000 1.327000 
1 1 1   16   22   26 o   2.6620   0.7139   2.2640   0.8228   3.0600   1.1670 -0.7965000 1.428000 
1 1 1   16   22   27 o   2.0870   0.6440   1.3350   0.6368   2.8390   1.1200 -1.504000 1.288000 
1 1 1   16   22   28 o   1.8590   0.5793   1.8390   0.7572   1.8790   0.8770 -0.3973000E-01 1.159000 
1 1 1   16   22   29 o   3.1160   0.6636   2.3070   0.8119   3.9250   1.0500 -1.618000 1.327000 
1 1 1   16   22   30 o   2.8770   0.6979   2.3000   0.7821   3.4540   1.1560 -1.153000 1.396000 
1 1 1   16   22   31 o   1.9020   0.5985   1.2350   0.5989   2.5690   1.0360 -1.334000 1.197000 
1 1 1   16   22   32 o   2.0180   0.6171   1.7670   0.7520   2.2680   0.9787 -0.5009000 1.234000 
1 1 1   16   22   33 o   1.8360   0.5887   1.6160   0.7114   2.0570   0.9381 -0.4409000 1.177000 
1 1 1   16   22   34 o   2.0590   0.6371   1.7040   0.7380   2.4140   1.0390 -0.7094000 1.274000 
1 1 1   16   22   35 o   1.9990   0.9090  ?   ?    1.9990   0.9090      ?      ? 
1 1 1   16   22   36 o   2.7870   0.6279   1.5640   0.6956   4.0100   1.0460 -2.446000 1.256000 
1 1 1   16   22   37 o   3.1240   0.6529   3.1070   0.7461   3.1410   1.0720 -0.3474000E-01 1.306000 
1 1 1   16   22   38 o   2.8430   0.6978   2.3310   0.7909   3.3560   1.1500 -1.025000 1.396000 
1 1 1   16   22   39 o   2.2850   0.6432   2.2840   0.7975   2.2870   1.0090 -0.2888000E-02 1.286000 
1 1 1   16   22   40 o   2.8060   0.6622   2.4820   0.7901   3.1290   1.0630 -0.6466000 1.324000 
1 1 1   16   22   41 o   2.5520   0.6431   1.7270   0.7289   3.3780   1.0600 -1.651000 1.286000 
1 1 1   16   22   42 o   2.4910   0.6438   1.6910   0.7316   3.2910   1.0600 -1.600000 1.288000 
1 1 1   16   22   43 o   2.6960   0.6615   2.4470   0.8041   2.9460   1.0510 -0.4990000 1.323000 
1 1 1   16   22   44 o   2.8480   0.6991   2.5710   0.8226   3.1250   1.1310 -0.5546000 1.398000 
1 1 1   16   22   45 o   3.5370   0.6248   2.1480   0.7822   4.9260   0.9746 -2.778000 1.250000 
1 1 1   16   22   46 o   2.0990   0.6400   1.6600   0.7132   2.5380   1.0630 -0.8782000 1.280000 
1 1 1   16   22   47 o   2.8150   0.6487   2.0850   0.7661   3.5450   1.0470 -1.460000 1.297000 
1 1 1   16   22   48 o   2.6900   0.6446   1.8280   0.7433   3.5530   1.0530 -1.725000 1.289000 
1 1 1   16   22   49 o   2.6250   0.6585   1.8270   0.7587   3.4220   1.0770 -1.595000 1.317000 
1 1 1   16   22   50 o   2.5170   0.6557   1.4360   0.6745   3.5990   1.1250 -2.163000 1.311000 
1 1 1   16   24    0 o   1.3340   0.6490   1.3340   0.6490   1.3340   0.6490 0.000000 0.000000 
1 1 1   16   24    1 o   2.2600   0.6680   2.8030   1.0840   1.7170   0.7804 1.086000 1.336000 
1 1 1   16   24    2 o   1.7300   0.5517   1.6170   0.7499   1.8440   0.8095 -0.2273000 1.103000 
1 1 1   16   24    3 o   2.9430   0.6798   2.8670   0.8650   3.0200   1.0490 -0.1531000 1.360000 
1 1 1   16   24    4 o   1.4730   0.4969   1.5900   0.7403   1.3570   0.6630 0.2331000 0.9937000 
1 1 1   16   24    5 o   2.6080   0.6373   2.0700   0.9104   3.1460   0.8921 -1.076000 1.275000 
1 1 1   16   24    6 o   2.0410   0.6041   1.7590   0.8259   2.3230   0.8818 -0.5644000 1.208000 
1 1 1   16   24    7 o   3.5470   0.6524   4.1690   0.9460   2.9240   0.8986 1.245000 1.305000 
1 1 1   16   24    8 o   2.6960   0.6680   3.3280   1.0270   2.0640   0.8544 1.264000 1.336000 
1 1 1   16   24    9 o   2.6120   0.5777   1.9210   0.7738   3.3030   0.8581 -1.382000 1.155000 
1 1 1   16   24   10 o   1.8920   0.5648   1.6580   0.7270   2.1250   0.8646 -0.4672000 1.130000 
1 1 1   16   24   11 o   2.0400   0.5536   2.4390   0.8175   1.6400   0.7467 0.7991000 1.107000 
1 1 1   16   24   12 o   2.1040   0.6226   1.7260   0.7375   2.4820   1.0030 -0.7553000 1.245000 
1 1 1   16   24   13 o   1.9590   0.6094   1.7460   0.7499   2.1720   0.9608 -0.4257000 1.219000 
1 1 1   16   24   14 o   2.3500   0.6439   2.5210   0.8504   2.1790   0.9670 0.3413000 1.288000 
1 1 1   16   24   15 o   3.0240   0.6630   2.9900   0.8142   3.0590   1.0470 -0.6892000E-01 1.326000 
1 1 1   16   24   16 o   2.8270   0.5332   3.7650   0.6968   1.8880   0.8073 1.877000 1.066000 
1 1 1   16   24   17 o   3.2860   0.5824   3.2110   0.7658   3.3610   0.8778 -0.1505000 1.165000 
1 1 1   16   24   18 o   2.5040   0.6018   2.1380   0.8200   2.8700   0.8809 -0.7319000 1.204000 
1 1 1   16   24   19 o   1.5470   0.5035   1.7450   0.7656   1.3480   0.6543 0.3975000 1.007000 
1 1 1   16   24   20 o   1.6830   0.5346   1.6470   0.7360   1.7180   0.7756 -0.7160000E-01 1.069000 
1 1 1   16   24   21 o   2.3060   0.5626   1.6100   0.7156   3.0020   0.8684 -1.392000 1.125000 
1 1 1   16   24   22 o   1.4920   0.4947   1.4390   0.6694   1.5440   0.7287 -0.1048000 0.9894000 
1 1 1   16   24   23 o   2.2020   0.5930   2.1770   0.8005   2.2270   0.8751 -0.4981000E-01 1.186000 
1 1 1   16   24   24 o   1.6950   0.5272   1.6200   0.7178   1.7710   0.7723 -0.1511000 1.054000 
1 1 1   16   24   25 o   2.4600   0.6608   2.4280   0.8225   2.4920   1.0340 -0.6375000E-01 1.322000 
1 1 1   16   24   26 o   2.2820   0.6580   1.6990   0.7319   2.8650   1.0940 -1.166000 1.316000 
1 1 1   16   24   27 o   2.3690   0.6398   2.3290   0.8122   2.4090   0.9887 -0.7960000E-01 1.280000 
1 1 1   16   24   28 o   2.6750   0.6226   1.7630   0.7465   3.5880   0.9965 -1.826000 1.245000 
1 1 1   16   24   29 o   1.8710   0.5823   1.8690   0.7632   1.8730   0.8797 -0.3810000E-02 1.165000 
1 1 1   16   24   30 o   2.2510   0.6362   2.0410   0.7988   2.4610   0.9903 -0.4202000 1.272000 
1 1 1   16   24   31 f   2.1250   0.6166   1.6230   0.7132   2.6260   1.0060 -1.003000 1.233000 
1 1 1   16   24   32 o   1.7080   0.5556   1.2610   0.6079   2.1550   0.9301 -0.8942000 1.111000 
1 1 1   16   24   33 o   1.9100   0.6019   1.3160   0.6244   2.5040   1.0290 -1.188000 1.204000 
1 1 1   16   24   34 o   2.1360   0.6207   1.4670   0.6739   2.8060   1.0430 -1.339000 1.241000 
1 1 1   17    1    0 o   10.750   0.1662   10.750   0.1662   10.750   0.1662 0.000000 0.000000 
1 1 1   17    1    1 o   3.1810   0.2633   3.3880   0.3477   2.9730   0.3955 0.4145000 0.5267000 
1 1 1   17    1    2 o   7.0210   0.1543   6.6090   0.2012   7.4330   0.2340 -0.8240000 0.3086000 
1 1 1   17    1    3 o   12.990   0.1292   12.830   0.1645   13.160   0.1994 -0.3313000 0.2585000 
1 1 1   17    1    4 o   10.600   0.1310   10.570   0.1676   10.630   0.2015 -0.6741000E-01 0.2621000 
1 1 1   17    1    5 f   4.8370   0.2122   4.8870   0.3400   4.7870   0.2540 0.9951000E-01 0.4244000 
1 1 1   17    1    6 o   13.560   0.1640   13.530   0.2846   13.590   0.1633 -0.5929000E-01 0.3281000 
1 1 1   17    1    7 o   1.7790   0.3958   1.3470   0.6165   2.2100   0.4967 -0.8627000 0.7917000 
1 1 1   17    1    8 o   5.5410   0.2274   5.2290   0.4033   5.8520   0.2100 -0.6222000 0.4548000 
1 1 1   17    1    9 o   11.130   0.1288   11.210   0.1983   11.050   0.1645 0.1641000 0.2577000 
1 1 1   17    1   10 o   10.290   0.1285   10.500   0.1766   10.090   0.1866 0.4119000 0.2569000 
1 1 1   17    1   11 o   2.8730   0.3233   2.4890   0.5175   3.2580   0.3878 -0.7690000 0.6466000 
1 1 1   17    1   12 o   10.280   0.1208   10.370   0.1781   10.190   0.1632 0.1805000 0.2416000 
1 1 1   17    1   13 o   5.7450   0.1648   5.4750   0.2565   6.0160   0.2071 -0.5412000 0.3297000 
1 1 1   17    1   14 f   13.470   0.1198   13.640   0.1777   13.310   0.1608 0.3252000 0.2397000 
1 1 1   17    1   15 o   5.7590   0.1600   5.7480   0.2447   5.7700   0.2063 -0.2187000E-01 0.3201000 
1 1 1   17    1   16 o   4.0080   0.2238   3.7560   0.3604   4.2590   0.2655 -0.5028000 0.4476000 
1 1 1   17    1   17 o   5.9460   0.1582   6.1700   0.2309   5.7230   0.2164 0.4476000 0.3164000 
1 1 1   17    1   18 o   2.7080   0.3229   3.3130   0.4066   2.1040   0.5018 1.209000 0.6458000 
1 1 1   17    1   19 o   2.3810   0.3496   2.7720   0.4765   1.9900   0.5118 0.7818000 0.6993000 
1 1 1   17    1   20 o   2.9870   0.2927   2.9510   0.4566   3.0230   0.3662 -0.7170000E-01 0.5853000 
1 1 1   17    1   21 f   6.9350   0.1497   7.0220   0.2300   6.8480   0.1917 0.1737000 0.2994000 
1 1 1   17    1   22 o   3.1960   0.2769   3.2530   0.4151   3.1400   0.3665 0.1124000 0.5537000 
1 1 1   17    1   23 o   4.2260   0.2689   4.2110   0.3354   4.2410   0.4204 -0.2938000E-01 0.5378000 
1 1 1   17    1   24 o   3.0810   0.4089   3.0630   0.5876   3.0980   0.5688 -0.3500000E-01 0.8178000 
1 1 1   17    1   25 o   7.5640   0.1970   7.6440   0.2879   7.4830   0.2690 0.1605000 0.3941000 
1 1 1   17    1   26 o   4.8440   0.2305   5.2030   0.3828   4.4850   0.2568 0.7174000 0.4609000 
1 1 1   17    1   27 o   7.5870   0.1676   7.7500   0.2828   7.4240   0.1801 0.3258000 0.3353000 
1 1 1   17    1   28 o   2.9760   0.3828   2.8490   0.6757   3.1030   0.3601 -0.2548000 0.7657000 
1 1 1   17    1   29 o   5.7760   0.2077   5.9130   0.3516   5.6380   0.2213 0.2750000 0.4154000 
1 1 1   17    1   30 o   3.1620   0.3543   3.3700   0.5891   2.9530   0.3937 0.4169000 0.7086000 
1 1 1   17    1   31 o   5.0130   0.2585   4.9990   0.4356   5.0270   0.2784 -0.2875000E-01 0.5169000 
1 1 1   17    1   32 o   9.7550   0.1705   9.8470   0.2766   9.6630   0.1996 0.1842000 0.3411000 
1 1 1   17    1   33 o   8.6890   0.1990   8.9790   0.3500   8.4000   0.1893 0.5792000 0.3979000 
1 1 1   17    1   34 o   4.2040   0.3693   4.0540   0.6886   4.3540   0.2669 -0.2997000 0.7385000 
1 1 1   17    1   35 o   7.9090   0.1613   8.0110   0.2695   7.8080   0.1775 0.2029000 0.3227000 
1 1 1   17    1   36 o   3.5830   0.3340   4.4760   0.5072   2.6890   0.4348 1.787000 0.6680000 
1 1 1   17    1   37 o   9.9160   0.1655   9.8370   0.2830   9.9950   0.1716 -0.1574000 0.3309000 
1 1 1   17    1   38 o   1.6260   0.4521   1.7090   0.7070   1.5430   0.5635 0.1666000 0.9041000 
1 1 1   17    1   39 o   6.9450   0.2224   7.0520   0.3045   6.8390   0.3243 0.2127000 0.4448000 
1 1 1   17    1   40 o   4.5330   0.3380   4.5180   0.4524   4.5490   0.5024 -0.3097000E-01 0.6761000 
1 1 1   17    1   41 o   1.8840   0.5166   1.9810   0.7338   1.7870   0.7272 0.1935000 1.033000 
1 1 1   17    1   42 o   2.6670   0.4778   2.9950   0.6906   2.3380   0.6604 0.6568000 0.9555000 
1 1 1   17    1   43 o   3.2620   0.4554   2.9540   0.7851   3.5690   0.4616 -0.6156000 0.9107000 
1 1 1   17    1   44 o   2.3310   0.4586   1.6670   0.7296   2.9950   0.5556 -1.329000 0.9171000 
1 1 1   17    1   45 o   2.2330   0.4991   2.4620   0.7478   2.0040   0.6612 0.4578000 0.9982000 
1 1 1   17    1   46 o   7.6450   0.1922   7.9020   0.3039   7.3880   0.2354 0.5139000 0.3844000 
1 1 1   17    1   47 o   6.9810   0.2096   6.6930   0.3422   7.2690   0.2423 -0.5758000 0.4193000 
1 1 1   17    1   48 o   11.010   0.1533   11.120   0.2396   10.910   0.1913 0.2029000 0.3066000 
1 1 1   17    1   49 o   10.230   0.1621   10.070   0.2606   10.390   0.1930 -0.3115000 0.3242000 
1 1 1   17    1   50 o   9.3100   0.1675   9.2270   0.2707   9.3930   0.1974 -0.1656000 0.3350000 
1 1 1   17    1   51 o   4.7020   0.3088   4.0210   0.5503   5.3830   0.2802 -1.362000 0.6175000 
1 1 1   17    1   52 o   7.5050   0.1858   7.7570   0.2996   7.2520   0.2198 0.5047000 0.3716000 
1 1 1   17    1   53 o   5.5650   0.2373   5.7650   0.3807   5.3660   0.2833 0.3987000 0.4745000 
1 1 1   17    1   54 o   5.1940   0.2543   4.7930   0.4354   5.5940   0.2629 -0.8009000 0.5086000 
1 1 1   17    1   55 o   2.1720   0.4976   2.4710   0.7643   1.8730   0.6373 0.5984000 0.9952000 
1 1 1   17    1   56 o   1.2990   0.4177   1.2750   0.6027   1.3240   0.5785 -0.4965000E-01 0.8354000 
1 1 1   17    1   57 o   5.4410   0.2973   5.3830   0.5315   5.4980   0.2665 -0.1151000 0.5946000 
1 1 1   17    1   58 o   2.1440   0.5313   1.8850   0.8608   2.4040   0.6232 -0.5195000 1.063000 
1 1 1   17    1   59 o   5.0590   0.4715   4.8820   0.8983   5.2370   0.2869 -0.3553000 0.9430000 
1 1 1   17    1   60 o   4.2020   0.3425   4.0950   0.5814   4.3090   0.3622 -0.2132000 0.6850000 
1 1 1   17    1   61 o   2.9120   0.4504   2.6780   0.7428   3.1460   0.5097 -0.4678000 0.9009000 
1 1 1   17    1   62 o   2.1530   0.4364   1.6630   0.6571   2.6440   0.5744 -0.9815000 0.8728000 
1 1 1   17    1   63 o   3.7800   0.3222   3.6370   0.5086   3.9230   0.3955 -0.2851000 0.6443000 
1 1 1   17    1   64 o   2.0700   0.4460   1.6230   0.6591   2.5160   0.6009 -0.8931000 0.8919000 
1 1 1   17    1   65 o   1.3910   0.4367   1.6470   0.6944   1.1350   0.5298 0.5126000 0.8734000 
1 1 1   17    1   66 o   3.9500   0.3178   4.3510   0.4631   3.5490   0.4353 0.8020000 0.6355000 
1 1 1   17    1   67 o   1.5140   0.4387   1.5390   0.6295   1.4900   0.6113 0.4876000E-01 0.8775000 
1 1 1   17    1   68 o   4.6310   0.2374   4.7610   0.3350   4.5010   0.3365 0.2596000 0.4748000 
1 1 1   17    1   69 o   2.3310   0.4283   2.6380   0.5755   2.0240   0.6344 0.6133000 0.8565000 
1 1 1   17    1   70 o   3.8190   0.3418   3.8750   0.4014   3.7630   0.5534 0.1118000 0.6837000 
1 1 1   17    1   71 o   3.9300   0.3298   3.9310   0.4024   3.9300   0.5226 0.8168000E-03 0.6596000 
1 1 1   17    1   72 o   1.2810   0.4146   1.2490   0.5620   1.3130   0.6097 -0.6339000E-01 0.8292000 
1 1 1   17    1   73 o   1.9180   0.4443   1.6680   0.6360   2.1670   0.6207 -0.4997000 0.8887000 
1 1 1   17    1   74 o   4.2510   0.2561   4.0060   0.3901   4.4960   0.3321 -0.4900000 0.5123000 
1 1 1   17    1   75 o   1.3930   0.4056   1.7890   0.6541   0.9967   0.4797 0.7921000 0.8112000 
1 1 1   17    1   76 o   4.4510   0.2552   4.1880   0.3904   4.7140   0.3289 -0.5261000 0.5104000 
1 1 1   17    1   77 f   1.4580   0.4335   1.4710   0.6215   1.4460   0.6043 0.2484000E-01 0.8669000 
1 1 1   17    1   78 f   1.2300   0.3919   1.1100   0.5239   1.3500   0.5829 -0.2406000 0.7838000 
1 1 1   17    1   79 o   1.7180   0.4549   1.8810   0.6639   1.5560   0.6221 0.3245000 0.9098000 
1 1 1   17    1   80 o   1.5960   0.4375   1.9020   0.6620   1.2890   0.5721 0.6132000 0.8749000 
1 1 1   17    1   81 o   1.7130   0.4611   1.8430   0.6745   1.5830   0.6290 0.2599000 0.9222000 
1 1 1   17    1   82 o   1.4160   0.4269   1.3890   0.6055   1.4420   0.6018 -0.5319000E-01 0.8537000 
1 1 1   17    1   83 o   1.6920   0.4556   1.6510   0.6475   1.7330   0.6412 -0.8244000E-01 0.9113000 
1 1 1   17    1   84 o   1.6970   0.4644   1.7110   0.6650   1.6840   0.6484 0.2711000E-01 0.9287000 
1 1 1   17    1   85 o   1.5470   0.4465   1.3910   0.6088   1.7040   0.6533 -0.3126000 0.8930000 
1 1 1   17    1   86 o   2.1240   0.4505   1.7660   0.6644   2.4820   0.6087 -0.7156000 0.9010000 
1 1 1   17    1   87 o   1.6940   0.4388   2.1070   0.6652   1.2820   0.5724 0.8252000 0.8776000 
1 1 1   17    1   88 o   2.1630   0.5030   2.3540   0.6851   1.9720   0.7367 0.3817000 1.006000 
1 1 1   17    1   89 o   1.3050   0.4154   1.5510   0.6469   1.0590   0.5213 0.4927000 0.8308000 
1 1 1   17    1   90 o   2.0170   0.4419   2.6010   0.6294   1.4330   0.6204 1.168000 0.8838000 
1 1 1   17    1   91 o   2.2690   0.4323   2.9730   0.5870   1.5650   0.6348 1.408000 0.8646000 
1 1 1   17    1   92 o   2.0370   0.4482   1.4680   0.6431   2.6050   0.6244 -1.136000 0.8964000 
1 1 1   17    1   93 o   2.0030   0.4874   1.6330   0.7132   2.3720   0.6645 -0.7388000 0.9748000 
1 1 1   17    1   94 o   2.5320   0.5915   2.9100   0.9650   2.1530   0.6844 0.7574000 1.183000 
1 1 1   17    1   95 o   2.1020   0.5960   2.8710   1.0240   1.3330   0.6102 1.539000 1.192000 
1 1 1   17    3    0 f   2.0080   0.5563   2.0080   0.5563   2.0080   0.5563 0.000000 0.000000 
1 1 1   17    3    1 o   8.9580   0.1346   8.9190   0.2014   8.9960   0.1787 -0.7762000E-01 0.2693000 
1 1 1   17    3    2 o   7.5700   0.1450   7.5730   0.2162   7.5660   0.1932 0.7023000E-02 0.2899000 
1 1 1   17    3    3 f   7.5800   0.1460   7.7180   0.2194   7.4410   0.1927 0.2769000 0.2920000 
1 1 1   17    3    4 o   3.9470   0.2350   3.7300   0.3733   4.1650   0.2854 -0.4355000 0.4699000 
1 1 1   17    3    5 o   10.110   0.1205   10.300   0.1735   9.9220   0.1673 0.3771000 0.2410000 
1 1 1   17    3    6 o   3.7910   0.2780   3.7070   0.4606   3.8750   0.3114 -0.1678000 0.5560000 
1 1 1   17    3    7 o   6.4870   0.1762   6.5580   0.2835   6.4160   0.2093 0.1422000 0.3523000 
1 1 1   17    3    8 o   7.2930   0.1631   7.2830   0.2653   7.3030   0.1898 -0.2008000E-01 0.3262000 
1 1 1   17    3    9 o   5.9110   0.1591   5.8540   0.2356   5.9670   0.2139 -0.1121000 0.3182000 
1 1 1   17    3   10 o   5.5640   0.1633   5.6890   0.2375   5.4390   0.2243 0.2494000 0.3267000 
1 1 1   17    3   11 o   1.4230   0.3949   1.0990   0.5120   1.7470   0.6014 -0.6472000 0.7898000 
1 1 1   17    3   12 o   6.3390   0.1753   6.2170   0.2630   6.4610   0.2320 -0.2438000 0.3507000 
1 1 1   17    3   13 o   10.090   0.1342   10.070   0.2113   10.120   0.1656 -0.4957000E-01 0.2684000 
1 1 1   17    3   14 o   5.5910   0.1939   5.4500   0.3225   5.7320   0.2153 -0.2822000 0.3878000 
1 1 1   17    3   15 o   3.8210   0.3606   3.4810   0.6674   4.1600   0.2731 -0.6783000 0.7211000 
1 1 1   17    3   16 o   3.7050   0.3673   3.2490   0.6850   4.1610   0.2654 -0.9113000 0.7346000 
1 1 1   17    3   17 o   3.3000   0.3814   2.9520   0.7039   3.6490   0.2938 -0.6973000 0.7628000 
1 1 1   17    3   18 o   1.7940   0.4775   2.1370   0.7903   1.4510   0.5360 0.6856000 0.9549000 
1 1 1   17    3   19 o   4.2380   0.3500   4.1000   0.5848   4.3750   0.3846 -0.2751000 0.6999000 
1 1 1   17    3   20 o   4.5890   0.3214   5.2840   0.4583   3.8930   0.4506 1.390000 0.6427000 
1 1 1   17    3   21 o   1.9800   0.4301   1.9690   0.7000   1.9900   0.4999 -0.2052000E-01 0.8602000 
1 1 1   17    3   22 o   5.1620   0.2339   5.0260   0.4193   5.2980   0.2076 -0.2724000 0.4679000 
1 1 1   17    3   23 o   3.5110   0.3049   3.9880   0.5147   3.0340   0.3269 0.9545000 0.6098000 
1 1 1   17    3   24 o   1.9070   0.4392   1.9500   0.7156   1.8640   0.5095 0.8667000E-01 0.8784000 
1 1 1   17    3   25 o   3.9940   0.2898   3.8990   0.5223   4.0880   0.2513 -0.1887000 0.5796000 
1 1 1   17    3   26 o   5.1860   0.2416   5.0620   0.4397   5.3100   0.2002 -0.2481000 0.4832000 
1 1 1   17    3   27 o   5.5440   0.2289   5.5630   0.4149   5.5250   0.1937 0.3732000E-01 0.4579000 
1 1 1   17    3   28 o   10.730   0.1509   10.870   0.2623   10.590   0.1492 0.2806000 0.3018000 
1 1 1   17    3   29 f   4.2930   0.2689   4.5350   0.4769   4.0500   0.2487 0.4848000 0.5379000 
1 1 1   17    3   30 f   3.2590   0.3778   3.2120   0.6991   3.3050   0.2867 -0.9323000E-01 0.7556000 
1 1 1   17    3   31 o   2.0580   0.4455   2.1880   0.7714   1.9280   0.4458 0.2595000 0.8910000 
1 1 1   17    3   32 o   1.4340   0.3930   1.3660   0.6258   1.5020   0.4757 -0.1362000 0.7861000 
1 1 1   17    3   33 o   3.9480   0.4772   3.0780   0.9367   4.8190   0.1827 -1.741000 0.9544000 
1 1 1   17    3   34 o   2.1850   0.6168   3.0600   1.1510   1.3090   0.4446 1.751000 1.234000 
1 1 1   17    3   35 f   6.1280   0.2326   5.8310   0.4482   6.4250   0.1248 -0.5940000 0.4653000 
1 1 1   17    3   36 o   9.2020   0.1951   9.5020   0.2795   8.9010   0.2723 0.6006000 0.3902000 
1 1 1   17    3   37 o   5.6910   0.3355   5.4360   0.4142   5.9470   0.5278 -0.5108000 0.6709000 
1 1 1   17    3   38 o   8.5550   0.2574   8.2250   0.3010   8.8850   0.4177 -0.6605000 0.5149000 
1 1 1   17    3   39 o   8.4350   0.2629   8.3930   0.2936   8.4780   0.4362 -0.8548000E-01 0.5258000 
1 1 1   17    3   40 f   5.2270   0.3061   5.1250   0.4542   5.3300   0.4103 -0.2053000 0.6121000 
1 1 1   17    3   41 o   1.7730   0.5146   2.0150   0.7722   1.5310   0.6803 0.4836000 1.029000 
1 1 1   17    3   42 o   5.7660   0.2834   5.7940   0.4079   5.7380   0.3934 0.5627000E-01 0.5667000 
1 1 1   17    3   43 o   7.0470   0.2541   7.5450   0.3431   6.5490   0.3748 0.9963000 0.5081000 
1 1 1   17    3   44 o   6.5420   0.2709   6.4520   0.3924   6.6330   0.3737 -0.1812000 0.5419000 
1 1 1   17    3   45 o   1.9980   0.5533   2.1110   0.7944   1.8850   0.7702 0.2261000 1.107000 
1 1 1   17    3   46 o   4.0720   0.4447   4.1110   0.6656   4.0330   0.5900 0.7796000E-01 0.8894000 
1 1 1   17    3   47 o   6.4610   0.2991   6.8620   0.4232   6.0590   0.4228 0.8032000 0.5983000 
1 1 1   17    3   48 o   4.7420   0.3618   4.7480   0.4888   4.7370   0.5334 0.1138000E-01 0.7235000 
1 1 1   17    3   49 o   4.2520   0.4105   4.2210   0.5760   4.2840   0.5850 -0.6344000E-01 0.8210000 
1 1 1   17    3   50 o   7.7570   0.2474   7.5330   0.3505   7.9820   0.3493 -0.4489000 0.4948000 
1 1 1   17    3   51 f   3.1500   0.5293   3.7430   0.6531   2.5560   0.8331 1.186000 1.059000 
1 1 1   17    3   52 o   5.9990   0.3556   5.8680   0.4127   6.1300   0.5792 -0.2615000 0.7112000 
1 1 1   17    3   53 o   3.9900   0.4691   4.5830   0.5573   3.3970   0.7547 1.186000 0.9382000 
1 1 1   17    3   54 o   2.6630   0.5743   3.4270   0.8460   1.9000   0.7768 1.526000 1.149000 
1 1 1   17    3   55 o   3.3220   0.5564   3.4370   0.8283   3.2070   0.7430 0.2300000 1.113000 
1 1 1   17    3   56 o   5.5160   0.3324   6.1720   0.4026   4.8600   0.5291 1.312000 0.6648000 
1 1 1   17    3   57 o   2.4760   0.4582   2.5950   0.8044   2.3570   0.4392 0.2373000 0.9165000 
1 1 1   17    3   58 o   2.0760   0.4514   1.8700   0.7513   2.2810   0.5005 -0.4104000 0.9027000 
1 1 1   17    3   59 o   3.5410   0.4734   3.1950   0.9005   3.8870   0.2924 -0.6917000 0.9467000 
1 1 1   17    3   60 o   7.6880   0.2282   8.1510   0.4163   7.2260   0.1871 0.9245000 0.4564000 
1 1 1   17    3   61 o   4.9490   0.2066   5.0300   0.3227   4.8670   0.2582 0.1626000 0.4132000 
1 1 1   17    3   62 o   5.2310   0.2223   5.1750   0.3698   5.2870   0.2467 -0.1119000 0.4445000 
1 1 1   17    3   63 o   1.5220   0.4229   1.3310   0.6068   1.7140   0.5893 -0.3828000 0.8459000 
1 1 1   17    3   64 o   4.2200   0.2474   4.1320   0.3931   4.3090   0.3004 -0.1765000 0.4947000 
1 1 1   17    3   65 o   2.3130   0.4107   2.6300   0.5760   1.9960   0.5855 0.6339000 0.8213000 
1 1 1   17    3   66 o   5.3740   0.2482   5.5050   0.4294   5.2440   0.2489 0.2604000 0.4964000 
1 1 1   17    3   67 o   4.3940   0.2327   4.2680   0.3639   4.5210   0.2899 -0.2529000 0.4653000 
1 1 1   17    3   68 o   3.9020   0.2668   3.8930   0.4169   3.9110   0.3331 -0.1783000E-01 0.5337000 
1 1 1   17    3   69 o   5.1420   0.2219   4.8220   0.3449   5.4610   0.2794 -0.6398000 0.4439000 
1 1 1   17    3   70 f   2.2900   0.4210   2.6520   0.6019   1.9280   0.5889 0.7237000 0.8421000 
1 1 1   17    3   71 o   2.5240   0.4027   2.5240   0.6093   2.5240   0.5266 -0.1659000E-03 0.8053000 
1 1 1   17    3   72 o   2.5570   0.4910   2.6850   0.8076   2.4290   0.5586 0.2567000 0.9819000 
1 1 1   17    3   73 o   3.6930   0.3516   3.9050   0.5840   3.4810   0.3918 0.4240000 0.7033000 
1 1 1   17    3   74 f   2.2090   0.3787   1.3990   0.6022   3.0190   0.4594 -1.620000 0.7574000 
1 1 1   17    3   75 o   3.3420   0.3441   2.8420   0.5762   3.8410   0.3761 -0.9992000 0.6881000 
1 1 1   17    3   76 o   1.6870   0.4468   1.7750   0.6486   1.5990   0.6148 0.1760000 0.8936000 
1 1 1   17    3   77 o   2.7090   0.4708   3.0940   0.5223   2.3250   0.7835 0.7691000 0.9417000 
1 1 1   17    3   78 o   1.7930   0.4863   1.2590   0.5721   2.3270   0.7865 -1.067000 0.9726000 
1 1 1   17    3   79 o   1.2830   0.4082   1.3150   0.5859   1.2510   0.5687 0.6473000E-01 0.8165000 
1 1 1   17    3   80 f   1.8230   0.4484   2.2520   0.6615   1.3930   0.6055 0.8592000 0.8968000 
1 1 1   17    3   81 o   2.4230   0.4577   2.6280   0.6195   2.2180   0.6738 0.4096000 0.9153000 
1 1 1   17    3   82 o   1.5260   0.4296   1.8810   0.6701   1.1710   0.5377 0.7100000 0.8592000 
1 1 1   17    3   83 o   1.5210   0.4297   1.1790   0.5460   1.8630   0.6637 -0.6835000 0.8595000 
1 1 1   17    3   84 o   2.8820   0.4163   2.9200   0.5982   2.8440   0.5792 0.7568000E-01 0.8326000 
1 1 1   17    3   85 o   2.4250   0.4920   2.8970   0.7339   1.9530   0.6554 0.9445000 0.9840000 
1 1 1   17    3   86 o   1.9830   0.4768   1.7200   0.7012   2.2470   0.6462 -0.5268000 0.9535000 
1 1 1   17    3   87 o   1.8210   0.4947   2.2220   0.7784   1.4200   0.6109 0.8020000 0.9895000 
1 1 1   17    3   88 o   2.6880   0.4520   2.5060   0.6646   2.8710   0.6127 -0.3645000 0.9040000 
1 1 1   17    3   89 o   1.4440   0.4438   1.4170   0.6230   1.4700   0.6322 -0.5330000E-01 0.8876000 
1 1 1   17    3   90 o   1.5010   0.4385   1.7430   0.6675   1.2590   0.5689 0.4838000 0.8770000 
1 1 1   17    3   91 o   1.7510   0.4518   1.4450   0.6216   2.0560   0.6559 -0.6111000 0.9037000 
1 1 1   17    3   92 o   1.6890   0.4646   1.7670   0.6743   1.6120   0.6392 0.1555000 0.9291000 
1 1 1   17    3   93 o   1.7220   0.4656   1.8180   0.6702   1.6250   0.6466 0.1927000 0.9313000 
1 1 1   17    3   94 o   1.8220   0.4744   1.8010   0.6707   1.8420   0.6713 -0.4077000E-01 0.9489000 
1 1 1   17    5    0 o   2.0270   0.5875   2.0270   0.5875   2.0270   0.5875 0.000000 0.000000 
1 1 1   17    5    1 o   1.9910   0.3831   2.5300   0.5250   1.4510   0.5579 1.079000 0.7661000 
1 1 1   17    5    2 o   14.260   0.1272   14.160   0.1897   14.360   0.1694 -0.1959000 0.2543000 
1 1 1   17    5    3 o   3.2260   0.2799   3.2550   0.3925   3.1970   0.3992 0.5769000E-01 0.5598000 
1 1 1   17    5    4 o   2.3060   0.3789   2.1110   0.5780   2.5010   0.4901 -0.3894000 0.7578000 
1 1 1   17    5    5 o   6.7100   0.1535   6.6130   0.2305   6.8080   0.2029 -0.1944000 0.3071000 
1 1 1   17    5    6 o   5.3500   0.2106   5.3660   0.3383   5.3340   0.2510 0.3214000E-01 0.4212000 
1 1 1   17    5    7 o   4.9240   0.2176   4.9740   0.3506   4.8740   0.2577 0.9971000E-01 0.4351000 
1 1 1   17    5    8 f   5.7680   0.1687   5.8720   0.2502   5.6650   0.2264 0.2069000 0.3375000 
1 1 1   17    5    9 o   6.9480   0.1438   6.7480   0.2115   7.1490   0.1948 -0.4009000 0.2875000 
1 1 1   17    5   10 o   3.4980   0.2903   3.6880   0.3688   3.3080   0.4485 0.3799000 0.5807000 
1 1 1   17    5   11 f   10.220   0.1403   10.170   0.1885   10.270   0.2080 -0.1033000 0.2807000 
1 1 1   17    5   12 f   4.9720   0.2144   4.6860   0.3001   5.2580   0.3063 -0.5716000 0.4288000 
1 1 1   17    5   13 o   1.4990   0.3969   1.8080   0.6029   1.1910   0.5163 0.6170000 0.7938000 
1 1 1   17    5   14 o   2.3510   0.4382   3.5040   0.7070   1.1980   0.5180 2.306000 0.8764000 
1 1 1   17    5   15 o   13.890   0.1687   13.580   0.2931   14.200   0.1672 -0.6206000 0.3374000 
1 1 1   17    5   16 o   3.5400   0.2633   3.3610   0.4077   3.7190   0.3333 -0.3578000 0.5266000 
1 1 1   17    5   17 o   4.1490   0.2181   4.2250   0.3230   4.0730   0.2931 0.1523000 0.4362000 
1 1 1   17    5   18 o   2.7790   0.3970   2.4810   0.5399   3.0780   0.5822 -0.5968000 0.7941000 
1 1 1   17    5   19 o   6.6670   0.1911   6.4840   0.2366   6.8500   0.3002 -0.3654000 0.3822000 
1 1 1   17    5   20 o   11.090   0.1252   11.110   0.1867   11.070   0.1670 0.4087000E-01 0.2504000 
1 1 1   17    5   21 o   8.5170   0.1409   8.1360   0.2161   8.8980   0.1810 -0.7621000 0.2819000 
1 1 1   17    5   22 o   4.1770   0.2256   4.4290   0.3321   3.9250   0.3053 0.5041000 0.4511000 
1 1 1   17    5   23 o   6.0950   0.1683   5.9430   0.2615   6.2470   0.2119 -0.3042000 0.3366000 
1 1 1   17    5   24 o   9.0470   0.1354   9.1820   0.2053   8.9130   0.1765 0.2694000 0.2707000 
1 1 1   17    5   25 o   5.2380   0.1923   5.1490   0.2885   5.3270   0.2542 -0.1775000 0.3845000 
1 1 1   17    5   26 o   5.5980   0.1902   5.1530   0.2933   6.0430   0.2421 -0.8909000 0.3803000 
1 1 1   17    5   27 o   3.6720   0.4324   3.8000   0.7722   3.5430   0.3893 0.2571000 0.8648000 
1 1 1   17    5   28 o   3.4430   0.4742   3.3080   0.8792   3.5770   0.3557 -0.2685000 0.9484000 
1 1 1   17    5   29 o   11.980   0.1965   12.030   0.3557   11.940   0.1672 0.9709000E-01 0.3931000 
1 1 1   17    5   30 o   6.6340   0.2870   6.3240   0.5315   6.9430   0.2166 -0.6188000 0.5739000 
1 1 1   17    5   31 o   5.5550   0.3015   5.2210   0.5559   5.8890   0.2335 -0.6680000 0.6029000 
1 1 1   17    5   32 o   2.4700   0.6873   3.1720   1.2460   1.7690   0.5798 1.402000 1.375000 
1 1 1   17    5   33 o   7.6070   0.4392   7.7440   0.8208   7.4700   0.3127 0.2740000 0.8783000 
1 1 1   17    5   34 o   4.2310   0.6743   3.8410   1.2610   4.6210   0.4786 -0.7801000 1.349000 
1 1 1   17    5   35 o   5.7480   0.3222   5.5970   0.5045   5.9000   0.4009 -0.3040000 0.6444000 
1 1 1   17    5   36 o   2.8870   0.5401   3.1500   0.7421   2.6240   0.7849 0.5261000 1.080000 
1 1 1   17    5   37 o   7.2180   0.3177   7.8080   0.3357   6.6270   0.5395 1.181000 0.6354000 
1 1 1   17    5   38 o   2.6250   0.6180   2.5600   0.8161   2.6910   0.9283 -0.1314000 1.236000 
1 1 1   17    5   39 o   12.940   0.1802   12.840   0.2563   13.050   0.2533 -0.2096000 0.3604000 
1 1 1   17    5   40 o   2.0910   0.5279   1.5970   0.7165   2.5850   0.7755 -0.9883000 1.056000 
1 1 1   17    5   41 o   2.8910   0.5577   3.1560   0.7843   2.6260   0.7932 0.5301000 1.115000 
1 1 1   17    5   42 o   2.0050   0.5570   2.0830   0.8089   1.9270   0.7660 0.1565000 1.114000 
1 1 1   17    5   43 o   2.6470   0.5745   2.7110   0.8221   2.5820   0.8026 0.1294000 1.149000 
1 1 1   17    5   44 o   3.0040   0.5558   3.4420   0.7468   2.5660   0.8233 0.8761000 1.112000 
1 1 1   17    5   45 o   8.8290   0.2282   8.7890   0.3312   8.8690   0.3140 -0.7958000E-01 0.4564000 
1 1 1   17    5   46 o   2.4420   0.5952   2.7340   0.8693   2.1510   0.8134 0.5822000 1.190000 
1 1 1   17    5   47 o   4.8020   0.3972   5.1190   0.5578   4.4860   0.5656 0.6325000 0.7944000 
1 1 1   17    5   48 o   2.9940   0.6461   2.6800   0.8799   3.3090   0.9462 -0.6294000 1.292000 
1 1 1   17    5   49 o   5.0050   0.4635   4.8930   0.6240   5.1170   0.6855 -0.2243000 0.9270000 
1 1 1   17    5   50 o   2.0090   0.5735   2.3750   0.8950   1.6420   0.7173 0.7332000 1.147000 
1 1 1   17    5   51 o   8.7370   0.2941   8.7000   0.4945   8.7730   0.3184 -0.7260000E-01 0.5882000 
1 1 1   17    5   52 o   4.6860   0.4315   5.3370   0.5235   4.0350   0.6862 1.302000 0.8630000 
1 1 1   17    5   53 o   3.4600   0.5456   3.6030   0.7441   3.3170   0.7982 0.2860000 1.091000 
1 1 1   17    5   54 o   7.2830   0.2841   7.4000   0.3688   7.1650   0.4322 0.2350000 0.5682000 
1 1 1   17    5   55 o   4.9660   0.4508   4.9260   0.5327   5.0060   0.7273 -0.7917000E-01 0.9015000 
1 1 1   17    5   56 o   2.1020   0.6165   1.8620   0.8004   2.3420   0.9378 -0.4804000 1.233000 
1 1 1   17    5   57 o   5.6050   0.3340   5.9380   0.4607   5.2720   0.4837 0.6659000 0.6680000 
1 1 1   17    5   58 o   2.4690   0.5956   2.2890   0.9276   2.6480   0.7472 -0.3584000 1.191000 
1 1 1   17    5   59 o   5.1730   0.5898   4.6870   1.1090   5.6590   0.4026 -0.9715000 1.180000 
1 1 1   17    5   60 f   6.6090   0.3044   6.8300   0.4752   6.3890   0.3804 0.4411000 0.6088000 
1 1 1   17    5   61 o   5.1220   0.3649   5.2890   0.5779   4.9560   0.4456 0.3335000 0.7298000 
1 1 1   17    5   62 o   5.0270   0.3932   5.4360   0.4925   4.6170   0.6131 0.8194000 0.7864000 
1 1 1   17    5   63 o   3.0730   0.5483   3.8010   0.7064   2.3440   0.8387 1.457000 1.097000 
1 1 1   17    5   64 o   4.2560   0.3415   4.0910   0.3045   4.4210   0.6113 -0.3303000 0.6830000 
1 1 1   17    5   65 o   3.8100   0.3559   3.9590   0.3675   3.6610   0.6096 0.2986000 0.7118000 
1 1 1   17    5   66 o   1.5470   0.4890   1.3640   0.5986   1.7310   0.7735 -0.3672000 0.9781000 
1 1 1   17    5   67 o   2.3850   0.5413   2.4330   0.6454   2.3380   0.8693 0.9524000E-01 1.083000 
1 1 1   17    5   68 o   3.3990   0.5545   3.6940   0.3984   3.1040   1.0350 0.5899000 1.109000 
1 1 1   17    5   69 o   2.4580   0.5922   1.8090   0.6235   3.1080   1.0070 -1.300000 1.184000 
1 1 1   17    5   70 o   2.1930   0.5292   2.1790   0.6436   2.2070   0.8402 -0.2870000E-01 1.058000 
1 1 1   17    5   71 o   1.9610   0.4996   1.9470   0.6694   1.9750   0.7418 -0.2777000E-01 0.9992000 
1 1 1   17    5   72 o   2.1220   0.5011   1.8710   0.6637   2.3740   0.7510 -0.5025000 1.002000 
1 1 1   17    5   73 o   1.9880   0.4875   2.2650   0.6665   1.7110   0.7117 0.5534000 0.9750000 
1 1 1   17    5   74 o   1.4190   0.4520   1.3970   0.6346   1.4410   0.6437 -0.4396000E-01 0.9040000 
1 1 1   17    5   75 o   3.1840   0.4742   3.9090   0.5338   2.4600   0.7838 1.449000 0.9483000 
1 1 1   17    5   76 o   3.4390   0.5811   3.7390   0.9130   3.1390   0.7190 0.5998000 1.162000 
1 1 1   17    5   77 o   2.3990   0.5847   2.6580   0.9796   2.1390   0.6386 0.5192000 1.169000 
1 1 1   17    5   78 o   3.6950   0.3135   3.6590   0.4611   3.7320   0.4249 -0.7287000E-01 0.6270000 
1 1 1   17    5   79 o   2.2230   0.4523   2.1190   0.6587   2.3280   0.6202 -0.2090000 0.9047000 
1 1 1   17    5   80 o   3.2270   0.4314   3.1540   0.5146   3.3010   0.6925 -0.1462000 0.8628000 
1 1 1   17    5   81 o   2.0560   0.5234   2.1540   0.6630   1.9580   0.8100 0.1957000 1.047000 
1 1 1   17    5   82 f   1.9170   0.4722   1.6860   0.6498   2.1490   0.6854 -0.4631000 0.9444000 
1 1 1   17    5   83 o   2.5360   0.4696   2.4660   0.6774   2.6070   0.6505 -0.1414000 0.9392000 
1 1 1   17    5   84 o   2.5250   0.4557   2.2020   0.7208   2.8480   0.5579 -0.6464000 0.9115000 
1 1 1   17    5   85 o   2.2410   0.4680   2.1750   0.6637   2.3080   0.6599 -0.1336000 0.9359000 
1 1 1   17    5   86 o   1.5800   0.4461   1.8970   0.6834   1.2630   0.5737 0.6338000 0.8923000 
1 1 1   17    5   87 o   1.4390   0.4396   1.6110   0.6599   1.2660   0.5810 0.3446000 0.8792000 
1 1 1   17    5   88 o   1.4920   0.4468   1.3760   0.6066   1.6080   0.6563 -0.2320000 0.8937000 
1 1 1   17    5   89 o   1.2860   0.4062   1.4800   0.6242   1.0910   0.5200 0.3895000 0.8124000 
1 1 1   17    5   90 o   2.6320   0.4385   3.1850   0.5482   2.0790   0.6847 1.106000 0.8771000 
1 1 1   17    5   91 o   1.9390   0.4388   1.3540   0.5978   2.5240   0.6424 -1.169000 0.8775000 
1 1 1   17    5   92 o   1.9100   0.4759   1.9890   0.6833   1.8300   0.6625 0.1590000 0.9518000 
1 1 1   17    5   93 o   1.4250   0.4404   1.4890   0.6399   1.3610   0.6054 0.1289000 0.8809000 
1 1 1   17    7    0 o   1.4520   0.5950   1.4520   0.5950   1.4520   0.5950 0.000000 0.000000 
1 1 1   17    7    1 o   2.3310   0.4233   2.4420   0.5760   2.2200   0.6206 0.2227000 0.8467000 
1 1 1   17    7    2 o   7.6260   0.1617   7.7480   0.2226   7.5030   0.2346 0.2449000 0.3234000 
1 1 1   17    7    3 o   11.190   0.1413   11.180   0.1950   11.200   0.2045 -0.1615000E-01 0.2826000 
1 1 1   17    7    4 o   7.8190   0.1841   7.7820   0.2872   7.8560   0.2304 -0.7406000E-01 0.3682000 
1 1 1   17    7    5 o   2.2160   0.4606   2.1170   0.6815   2.3140   0.6197 -0.1970000 0.9212000 
1 1 1   17    7    6 o   5.5090   0.2262   5.4840   0.3453   5.5340   0.2922 -0.5008000E-01 0.4524000 
1 1 1   17    7    7 o   4.6170   0.2237   4.6470   0.3140   4.5860   0.3188 0.6091000E-01 0.4474000 
1 1 1   17    7    8 o   2.4250   0.4084   2.3520   0.5661   2.4980   0.5887 -0.1454000 0.8167000 
1 1 1   17    7    9 o   3.1190   0.3980   2.8740   0.4754   3.3650   0.6385 -0.4910000 0.7960000 
1 1 1   17    7   10 o   5.4010   0.2537   5.3210   0.2863   5.4810   0.4190 -0.1603000 0.5074000 
1 1 1   17    7   11 o   4.9280   0.2182   4.7570   0.3050   5.1000   0.3120 -0.3436000 0.4363000 
1 1 1   17    7   12 f   6.8540   0.1653   6.8790   0.2305   6.8300   0.2369 0.4826000E-01 0.3305000 
1 1 1   17    7   13 o   6.6480   0.1689   6.5170   0.2355   6.7800   0.2422 -0.2626000 0.3379000 
1 1 1   17    7   14 o   2.2530   0.4201   2.4030   0.5498   2.1020   0.6354 0.3011000 0.8403000 
1 1 1   17    7   15 o   8.7380   0.1455   8.6970   0.1991   8.7780   0.2122 -0.8091000E-01 0.2910000 
1 1 1   17    7   16 o   6.9550   0.2433   6.8110   0.4208   7.0990   0.2443 -0.2875000 0.4866000 
1 1 1   17    7   17 o   12.470   0.1860   12.670   0.3200   12.270   0.1897 0.4004000 0.3720000 
1 1 1   17    7   18 f   2.7810   0.3736   2.7350   0.4874   2.8270   0.5663 -0.9137000E-01 0.7472000 
1 1 1   17    7   19 o   2.9460   0.3877   3.5120   0.3761   2.3800   0.6781 1.132000 0.7754000 
1 1 1   17    7   20 o   1.5200   0.4619   1.1330   0.5077   1.9070   0.7719 -0.7737000 0.9239000 
1 1 1   17    7   21 o   3.2050   0.4228   3.1410   0.4051   3.2680   0.7423 -0.1272000 0.8456000 
1 1 1   17    7   22 o   5.6430   0.1915   5.4820   0.2464   5.8040   0.2933 -0.3218000 0.3830000 
1 1 1   17    7   23 o   1.2970   0.3890   0.9243   0.4407   1.6700   0.6412 -0.7460000 0.7781000 
1 1 1   17    7   24 o   1.6940   0.4327   1.4630   0.5585   1.9250   0.6611 -0.4620000 0.8655000 
1 1 1   17    7   25 o   6.3200   0.1778   6.4100   0.2075   6.2290   0.2888 0.1816000 0.3556000 
1 1 1   17    7   26 o   2.1550   0.4177   2.3720   0.4869   1.9380   0.6790 0.4340000 0.8355000 
1 1 1   17    7   27 o   6.7160   0.2709   6.5730   0.4722   6.8590   0.2656 -0.2853000 0.5417000 
1 1 1   17    7   28 o   1.7450   0.5303   2.1040   0.8677   1.3870   0.6100 0.7170000 1.061000 
1 1 1   17    7   29 o   5.8400   0.1914   5.5100   0.2199   6.1710   0.3133 -0.6611000 0.3828000 
1 1 1   17    7   30 o   3.0810   0.4169   3.6690   0.2931   2.4940   0.7805 1.175000 0.8338000 
1 1 1   17    7   31 o   5.4760   0.2360   5.2000   0.2404   5.7520   0.4062 -0.5515000 0.4720000 
1 1 1   17    7   32 o   7.2650   0.1642   7.1160   0.1969   7.4140   0.2629 -0.2987000 0.3285000 
1 1 1   17    7   33 o   2.3310   0.4062   2.6570   0.3955   2.0050   0.7097 0.6522000 0.8124000 
1 1 1   17    7   34 o   1.9640   0.4435   2.1180   0.4765   1.8100   0.7480 0.3082000 0.8869000 
1 1 1   17    7   35 o   6.7010   0.3260   6.7230   0.1819   6.6780   0.6262 0.4524000E-01 0.6521000 
1 1 1   17    7   36 o   2.3450   0.6202   2.6780   0.8805   2.0110   0.8737 0.6667000 1.240000 
1 1 1   17    7   37 o   2.7690   0.5971   3.1680   0.8555   2.3690   0.8331 0.7989000 1.194000 
1 1 1   17    7   38 o   4.1350   0.4891   4.6660   0.7098   3.6040   0.6730 1.062000 0.9781000 
1 1 1   17    7   39 o   3.4000   0.5675   3.4940   0.8410   3.3050   0.7622 0.1891000 1.135000 
1 1 1   17    7   40 o   9.3870   0.2454   9.2930   0.3756   9.4810   0.3160 -0.1878000 0.4908000 
1 1 1   17    7   41 o   2.0880   0.5901   2.3650   0.8865   1.8100   0.7791 0.5545000 1.180000 
1 1 1   17    7   42 o   7.5990   0.2977   7.6020   0.4524   7.5950   0.3872 0.7142000E-02 0.5954000 
1 1 1   17    7   43 o   2.1850   0.5851   1.8240   0.8175   2.5470   0.8373 -0.7227000 1.170000 
1 1 1   17    7   44 o   5.7130   0.3633   5.5780   0.5599   5.8480   0.4630 -0.2704000 0.7266000 
1 1 1   17    7   45 o   10.670   0.2730   10.510   0.3592   10.840   0.4111 -0.3254000 0.5459000 
1 1 1   17    7   46 o   2.3000   0.5918   1.3050   0.6419   3.2950   0.9945 -1.989000 1.184000 
1 1 1   17    7   47 o   3.5730   0.5575   4.2890   0.7364   2.8560   0.8373 1.434000 1.115000 
1 1 1   17    7   48 o   5.8250   0.3770   6.0390   0.5947   5.6110   0.4636 0.4280000 0.7541000 
1 1 1   17    7   49 o   2.1310   0.5619   1.5250   0.7295   2.7360   0.8549 -1.211000 1.124000 
1 1 1   17    7   50 o   6.1300   0.3647   6.2410   0.5482   6.0200   0.4813 0.2213000 0.7295000 
1 1 1   17    7   51 o   4.0070   0.6127   3.1540   0.9598   4.8590   0.7619 -1.705000 1.225000 
1 1 1   17    7   52 o   2.6250   0.7046   2.8560   1.0310   2.3940   0.9604 0.4627000 1.409000 
1 1 1   17    7   53 o   5.1040   0.5375   5.7040   0.5482   4.5030   0.9246 1.201000 1.075000 
1 1 1   17    7   54 o   4.4750   0.4621   4.3020   0.6791   4.6480   0.6270 -0.3455000 0.9243000 
1 1 1   17    7   55 o   3.9230   0.5118   3.9460   0.7573   3.9000   0.6887 0.4592000E-01 1.024000 
1 1 1   17    7   56 o   2.8890   0.8574  ?   ?    2.8890   0.8574      ?      ? 
1 1 1   17    7   57 o   1.5470   0.7171  ?   ?    1.5470   0.7171      ?      ? 
1 1 1   17    7   58 o   3.2320   0.7429  ?   ?    3.2320   0.7429      ?      ? 
1 1 1   17    7   59 f   2.4640   0.6168   2.4320   0.9466   2.4950   0.7910 -0.6279000E-01 1.234000 
1 1 1   17    7   60 o   2.5370   0.6152   2.5930   0.9600   2.4820   0.7697 0.1114000 1.230000 
1 1 1   17    7   61 o   3.6980   0.6056   3.8870   0.9088   3.5100   0.8008 0.3775000 1.211000 
1 1 1   17    7   62 o   1.6400   0.5279   1.7270   0.7732   1.5530   0.7190 0.1743000 1.056000 
1 1 1   17    7   63 o   2.6340   0.5798   2.8990   0.8644   2.3680   0.7730 0.5318000 1.160000 
1 1 1   17    7   64 o   2.2690   0.5653   1.8720   0.8101   2.6670   0.7886 -0.7950000 1.131000 
1 1 1   17    7   65 f   2.7730   0.4796   2.5750   0.5917   2.9720   0.7548 -0.3969000 0.9591000 
1 1 1   17    7   66 o   1.8080   0.4771   2.0000   0.6427   1.6150   0.7054 0.3853000 0.9543000 
1 1 1   17    7   67 o   2.8420   0.4774   2.8220   0.5688   2.8630   0.7668 -0.4150000E-01 0.9548000 
1 1 1   17    7   68 o   3.2370   0.4433   3.5390   0.4727   2.9350   0.7501 0.6050000 0.8866000 
1 1 1   17    7   69 o   1.8930   0.5067   1.5460   0.6455   2.2410   0.7813 -0.6950000 1.013000 
1 1 1   17    7   70 o   3.6360   0.4356   3.9710   0.4750   3.3010   0.7304 0.6703000 0.8713000 
1 1 1   17    7   71 o   1.4080   0.4540   1.2320   0.5734   1.5830   0.7039 -0.3509000 0.9079000 
1 1 1   17    7   72 o   2.0140   0.5334   1.9880   0.6736   2.0400   0.8273 -0.5152000E-01 1.067000 
1 1 1   17    7   73 o   2.6890   0.5229   2.7070   0.6256   2.6720   0.8382 0.3497000E-01 1.046000 
1 1 1   17    7   74 o   1.8510   0.5108   1.6260   0.6551   2.0750   0.7840 -0.4484000 1.022000 
1 1 1   17    7   75 o   3.6440   0.4145   4.2960   0.3997   2.9920   0.7263 1.304000 0.8290000 
1 1 1   17    7   76 o   3.1320   0.4453   3.0390   0.5692   3.2260   0.6849 -0.1871000 0.8906000 
1 1 1   17    7   77 o   1.8830   0.5477   2.0020   0.8117   1.7640   0.7355 0.2383000 1.095000 
1 1 1   17    7   78 o   3.2680   0.5390   3.7150   0.7376   2.8210   0.7863 0.8940000 1.078000 
1 1 1   17    7   79 o   2.1550   0.5323   1.7320   0.6692   2.5780   0.8278 -0.8462000 1.065000 
1 1 1   17    7   80 o   2.6350   0.4901   3.2650   0.5289   2.0050   0.8253 1.259000 0.9802000 
1 1 1   17    7   81 o   2.6970   0.4995   3.1860   0.5895   2.2080   0.8065 0.9789000 0.9990000 
1 1 1   17    7   82 o   2.6000   0.4937   1.9870   0.7049   3.2120   0.6914 -1.225000 0.9874000 
1 1 1   17    7   83 o   2.4900   0.5088   2.5440   0.6449   2.4350   0.7872 0.1099000 1.018000 
1 1 1   17    7   84 o   1.5310   0.4476   1.9090   0.6952   1.1530   0.5638 0.7560000 0.8951000 
1 1 1   17    7   85 o   2.3030   0.5526   1.9180   0.6877   2.6870   0.8653 -0.7689000 1.105000 
1 1 1   17    7   86 o   2.0410   0.5407   1.9230   0.6697   2.1590   0.8490 -0.2358000 1.081000 
1 1 1   17    7   87 o   1.9590   0.4673   2.4850   0.6559   1.4330   0.6657 1.052000 0.9345000 
1 1 1   17    7   88 o   1.5410   0.4609   1.7030   0.6622   1.3780   0.6413 0.3258000 0.9218000 
1 1 1   17    7   89 o   2.3130   0.4856   1.5430   0.6343   3.0830   0.7354 -1.540000 0.9711000 
1 1 1   17    7   90 o   1.5430   0.4495   1.8450   0.6732   1.2410   0.5959 0.6040000 0.8991000 
1 1 1   17    7   91 o   1.9630   0.5105   1.7380   0.6693   2.1870   0.7710 -0.4491000 1.021000 
1 1 1   17    9    0 o   2.0030   0.6797   2.0030   0.6797   2.0030   0.6797 0.000000 0.000000 
1 1 1   17    9    1 o   2.7250   0.4682   2.4280   0.7427   3.0220   0.5702 -0.5938000 0.9364000 
1 1 1   17    9    2 o   2.0790   0.5051   2.4340   0.7495   1.7230   0.6772 0.7113000 1.010000 
1 1 1   17    9    3 o   7.2980   0.1883   7.2060   0.2647   7.3890   0.2678 -0.1827000 0.3765000 
1 1 1   17    9    4 f   1.4090   0.4306   1.2250   0.5590   1.5930   0.6551 -0.3677000 0.8611000 
1 1 1   17    9    5 o   4.9050   0.2517   4.8700   0.3359   4.9400   0.3748 -0.7025000E-01 0.5033000 
1 1 1   17    9    6 o   3.9740   0.4557   4.2340   0.3843   3.7150   0.8264 0.5184000 0.9114000 
1 1 1   17    9    7 o   3.5000   0.5209   3.7750   0.4159   3.2260   0.9552 0.5489000 1.042000 
1 1 1   17    9    8 o   1.9310   0.4852   1.7890   0.6563   2.0740   0.7147 -0.2842000 0.9703000 
1 1 1   17    9    9 o   10.020   0.1641   9.7980   0.2225   10.250   0.2411 -0.4483000 0.3281000 
1 1 1   17    9   10 o   10.700   0.1609   10.710   0.2118   10.690   0.2424 0.1821000E-01 0.3219000 
1 1 1   17    9   11 o   7.9980   0.1858   8.2460   0.2418   7.7500   0.2821 0.4960000 0.3716000 
1 1 1   17    9   12 o   12.210   0.1584   12.250   0.2132   12.170   0.2344 0.7699000E-01 0.3169000 
1 1 1   17    9   13 o   4.9290   0.2655   4.6580   0.3697   5.2010   0.3811 -0.5425000 0.5309000 
1 1 1   17    9   14 o   3.9790   0.3234   3.8800   0.4223   4.0780   0.4898 -0.1980000 0.6468000 
1 1 1   17    9   15 f   3.0570   0.4263   3.1760   0.5209   2.9380   0.6751 0.2373000 0.8527000 
1 1 1   17    9   16 o   5.4190   0.2523   5.6430   0.3009   5.1960   0.4051 0.4473000 0.5046000 
1 1 1   17    9   17 o   5.5340   0.2476   5.6760   0.3095   5.3920   0.3865 0.2837000 0.4951000 
1 1 1   17    9   18 o   6.9210   0.2130   7.1340   0.2589   6.7090   0.3384 0.4252000 0.4261000 
1 1 1   17    9   19 o   1.7400   0.4840   1.5390   0.6299   1.9400   0.7351 -0.4013000 0.9681000 
1 1 1   17    9   20 o   5.7450   0.2538   5.4380   0.3259   6.0520   0.3892 -0.6137000 0.5076000 
1 1 1   17    9   21 o   5.4340   0.3844   5.4940   0.6506   5.3740   0.4097 0.1199000 0.7689000 
1 1 1   17    9   22 o   8.9020   0.2567   9.0970   0.4438   8.7070   0.2583 0.3901000 0.5135000 
1 1 1   17    9   23 o   3.1110   0.4117   2.9770   0.5658   3.2440   0.5983 -0.2662000 0.8234000 
1 1 1   17    9   24 o   3.4060   0.5654   3.2310   0.9759   3.5810   0.5712 -0.3493000 1.131000 
1 1 1   17    9   25 o   1.8310   0.4895   1.3300   0.5885   2.3320   0.7825 -1.002000 0.9791000 
1 1 1   17    9   26 o   3.6220   0.3975   3.5680   0.4413   3.6760   0.6612 -0.1085000 0.7950000 
1 1 1   17    9   27 o   6.6900   0.2266   6.7030   0.2603   6.6760   0.3711 0.2696000E-01 0.4533000 
1 1 1   17    9   28 o   5.4040   0.2512   5.2280   0.3332   5.5790   0.3759 -0.3517000 0.5023000 
1 1 1   17    9   29 o   2.2780   0.4553   1.3850   0.6049   3.1710   0.6806 -1.786000 0.9106000 
1 1 1   17    9   30 o   5.9960   0.2277   6.0200   0.2644   5.9730   0.3707 0.4707000E-01 0.4554000 
1 1 1   17    9   31 o   8.0920   0.1846   8.3230   0.2136   7.8610   0.3010 0.4616000 0.3691000 
1 1 1   17    9   32 o   7.8480   0.2305   8.3520   0.2062   7.3430   0.4123 1.010000 0.4610000 
1 1 1   17    9   33 o   2.8050   0.5005   2.9180   0.4627   2.6920   0.8875 0.2261000 1.001000 
1 1 1   17    9   34 o   3.1660   0.5320   3.9540   0.3496   2.3780   1.0050 1.576000 1.064000 
1 1 1   17    9   35 o   2.0840   0.4981   2.1770   0.5725   1.9910   0.8153 0.1861000 0.9963000 
1 1 1   17    9   36 o   11.790   0.1745   11.780   0.1828   11.800   0.2972 -0.2075000E-01 0.3489000 
1 1 1   17    9   37 o   2.8820   0.4840   3.1060   0.4135   2.6580   0.8752 0.4479000 0.9680000 
1 1 1   17    9   38 o   5.6640   0.2731   6.0650   0.2276   5.2630   0.4964 0.8029000 0.5461000 
1 1 1   17    9   39 o   7.7470   0.2199   8.0830   0.1890   7.4120   0.3970 0.6714000 0.4397000 
1 1 1   17    9   40 o   1.4190   0.4530   1.1060   0.4956   1.7320   0.7584 -0.6260000 0.9060000 
1 1 1   17    9   41 o   1.5790   0.4887   1.4010   0.5457   1.7570   0.8109 -0.3557000 0.9774000 
1 1 1   17    9   42 o   4.3580   0.4107   4.1470   0.2715   4.5690   0.7753 -0.4227000 0.8214000 
1 1 1   17    9   43 o   2.0210   0.5126   1.6610   0.5395   2.3810   0.8719 -0.7199000 1.025000 
1 1 1   17    9   44 o   5.7110   0.2694   5.5020   0.2079   5.9200   0.4970 -0.4183000 0.5387000 
1 1 1   17    9   45 f   3.1260   0.4608   3.2520   0.3255   3.0000   0.8622 0.2523000 0.9216000 
1 1 1   17    9   46 o   3.4820   0.4263   3.2250   0.3291   3.7400   0.7865 -0.5151000 0.8526000 
1 1 1   17    9   47 o   5.2310   0.3393   4.8190   0.2202   5.6430   0.6420 -0.8232000 0.6787000 
1 1 1   17    9   48 o   4.0390   0.6286   4.4980   0.7969   3.5800   0.9724 0.9189000 1.257000 
1 1 1   17    9   49 o   5.8190   0.4157   6.1570   0.6367   5.4820   0.5348 0.6745000 0.8315000 
1 1 1   17    9   50 o   4.3360   0.5372   4.2170   0.8697   4.4550   0.6310 -0.2386000 1.074000 
1 1 1   17    9   51 o   3.1970   0.5987   2.3870   0.9586   4.0080   0.7173 -1.621000 1.197000 
1 1 1   17    9   52 o   3.5330   0.6307   3.8450   0.9228   3.2210   0.8601 0.6236000 1.261000 
1 1 1   17    9   53 o   2.7460   0.6264   3.6500   0.9629   1.8420   0.8013 1.808000 1.253000 
1 1 1   17    9   54 o   3.5730   0.6451   2.5540   1.1200   4.5930   0.6397 -2.039000 1.290000 
1 1 1   17    9   55 o   1.7030   0.5167   1.2230   0.5549   2.1840   0.8717 -0.9612000 1.033000 
1 1 1   17    9   56 o   2.6650   0.4840   3.1980   0.4697   2.1320   0.8464 1.066000 0.9680000 
1 1 1   17    9   57 o   1.7720   0.5187   1.2450   0.5415   2.2990   0.8849 -1.054000 1.037000 
1 1 1   17    9   58 o   2.7610   0.4727   1.9200   0.5020   3.6020   0.8011 -1.682000 0.9454000 
1 1 1   17    9   59 o   1.5020   0.4669   1.1770   0.4940   1.8280   0.7925 -0.6507000 0.9339000 
1 1 1   17    9   60 o   5.1110   0.3631   5.9010   0.2459   4.3210   0.6834 1.580000 0.7263000 
1 1 1   17    9   61 o   3.4440   0.3775   3.4270   0.2971   3.4600   0.6941 -0.3291000E-01 0.7550000 
1 1 1   17    9   62 o   3.2030   0.4054   3.2800   0.2972   3.1260   0.7543 0.1541000 0.8107000 
1 1 1   17    9   63 o   3.2460   0.3845   3.2080   0.3099   3.2840   0.7039 -0.7663000E-01 0.7691000 
1 1 1   17    9   64 o   1.9720   0.4431   2.1740   0.4737   1.7700   0.7490 0.4040000 0.8863000 
1 1 1   17    9   65 o   1.7050   0.4726   1.4160   0.5231   1.9930   0.7873 -0.5772000 0.9452000 
1 1 1   17    9   66 o   2.7970   0.4703   3.1160   0.4550   2.4790   0.8233 0.6367000 0.9407000 
1 1 1   17    9   67 o   4.0680   0.3671   4.2840   0.3571   3.8510   0.6415 0.4334000 0.7342000 
1 1 1   17    9   68 o   4.5600   0.3193   4.5680   0.3520   4.5520   0.5328 0.1560000E-01 0.6386000 
1 1 1   17    9   69 o   2.9310   0.4764   2.8570   0.5683   3.0040   0.7648 -0.1475000 0.9528000 
1 1 1   17    9   70 o   3.0840   0.4749   3.4360   0.4853   2.7320   0.8165 0.7037000 0.9499000 
1 1 1   17    9   71 o   2.8440   0.4861   2.9370   0.5568   2.7520   0.7970 0.1855000 0.9722000 
1 1 1   17    9   72 o   1.4560   0.4577   1.3950   0.6018   1.5160   0.6897 -0.1205000 0.9154000 
1 1 1   17    9   73 o   2.1460   0.5301   1.7840   0.6713   2.5080   0.8207 -0.7240000 1.060000 
1 1 1   17    9   74 o   1.7650   0.5041   1.5660   0.6496   1.9650   0.7710 -0.3982000 1.008000 
1 1 1   17    9   75 o   3.3500   0.5234   3.3250   0.7827   3.3750   0.6952 -0.5032000E-01 1.047000 
1 1 1   17    9   76 o   2.6680   0.6126   1.6510   0.7406   3.6860   0.9760 -2.035000 1.225000 
1 1 1   17    9   77 o   2.1280   0.5100   2.4120   0.6359   1.8450   0.7975 0.5677000 1.020000 
1 1 1   17    9   78 o   1.5090   0.4705   1.3370   0.5915   1.6810   0.7317 -0.3437000 0.9409000 
1 1 1   17    9   79 o   1.8110   0.4674   2.2500   0.6767   1.3710   0.6448 0.8793000 0.9348000 
1 1 1   17    9   80 f   1.3990   0.4498   1.2980   0.5864   1.5010   0.6823 -0.2032000 0.8996000 
1 1 1   17    9   81 o   3.1860   0.4739   2.9940   0.6044   3.3790   0.7302 -0.3841000 0.9479000 
1 1 1   17    9   82 o   3.0170   0.4934   3.1710   0.5798   2.8630   0.7985 0.3083000 0.9867000 
1 1 1   17    9   83 o   2.1060   0.6377   1.5580   0.6404   2.6540   1.1030 -1.096000 1.275000 
1 1 1   17    9   84 o   2.9000   0.5718   3.4600   0.4905   2.3400   1.0330 1.120000 1.144000 
1 1 1   17    9   85 o   1.4680   0.4760   1.4820   0.6360   1.4530   0.7084 0.2964000E-01 0.9520000 
1 1 1   17    9   86 o   2.9230   0.5789   2.4250   0.7073   3.4220   0.9167 -0.9977000 1.158000 
1 1 1   17    9   87 o   2.2960   0.5289   2.1920   0.6840   2.4000   0.8069 -0.2082000 1.058000 
1 1 1   17    9   88 o   1.5940   0.4820   1.3980   0.6159   1.7910   0.7416 -0.3922000 0.9641000 
1 1 1   17   11    0 o   5.2470   0.4237   5.2470   0.4237   5.2470   0.4237 0.000000 0.000000 
1 1 1   17   11    1 o   8.0900   0.3214   7.8340   0.3040   8.3450   0.5664 -0.5108000 0.6428000 
1 1 1   17   11    2 o   5.7200   0.4842   5.9480   0.3796   5.4920   0.8910 0.4557000 0.9685000 
1 1 1   17   11    3 o   12.480   0.2041   12.570   0.2457   12.380   0.3259 0.1897000 0.4081000 
1 1 1   17   11    4 o   6.7910   0.2723   6.6100   0.3260   6.9720   0.4361 -0.3624000 0.5445000 
1 1 1   17   11    5 o   2.9680   0.4978   2.9950   0.6696   2.9410   0.7366 0.5455000E-01 0.9955000 
1 1 1   17   11    6 o   7.3420   0.2286   7.2220   0.3110   7.4620   0.3350 -0.2394000 0.4572000 
1 1 1   17   11    7 o   5.2040   0.2990   5.0720   0.4103   5.3360   0.4350 -0.2641000 0.5979000 
1 1 1   17   11    8 o   8.4170   0.2128   8.4880   0.2847   8.3470   0.3165 0.1409000 0.4256000 
1 1 1   17   11    9 o   12.270   0.1840   12.210   0.2497   12.340   0.2703 -0.1252000 0.3680000 
1 1 1   17   11   10 o   4.6300   0.3449   4.8710   0.4185   4.3890   0.5484 0.4823000 0.6899000 
1 1 1   17   11   11 o   5.8810   0.2776   6.1080   0.3415   5.6530   0.4377 0.4551000 0.5551000 
1 1 1   17   11   12 o   5.5690   0.2853   5.9150   0.3598   5.2240   0.4429 0.6910000 0.5706000 
1 1 1   17   11   13 o   3.2430   0.4770   3.4180   0.5737   3.0670   0.7622 0.3506000 0.9540000 
1 1 1   17   11   14 o   6.1360   0.2741   6.4010   0.3504   5.8700   0.4216 0.5310000 0.5482000 
1 1 1   17   11   15 f   2.5880   0.5151   2.9150   0.6390   2.2620   0.8081 0.6540000 1.030000 
1 1 1   17   11   16 f   8.5740   0.2172   8.3720   0.2896   8.7760   0.3237 -0.4031000 0.4344000 
1 1 1   17   11   17 o   6.0360   0.2876   6.1320   0.3747   5.9400   0.4365 0.1924000 0.5753000 
1 1 1   17   11   18 o   9.5280   0.2047   9.7480   0.2673   9.3080   0.3101 0.4397000 0.4094000 
1 1 1   17   11   19 o   1.4610   0.4729   1.2430   0.5890   1.6780   0.7400 -0.4354000 0.9458000 
1 1 1   17   11   20 o   2.0980   0.6240   2.3430   0.9719   1.8530   0.7830 0.4900000 1.248000 
1 1 1   17   11   21 o   4.4390   0.5583   4.9340   0.8972   3.9450   0.6646 0.9881000 1.117000 
1 1 1   17   11   22 o   4.9910   0.3460   5.1210   0.4323   4.8610   0.5405 0.2596000 0.6921000 
1 1 1   17   11   23 o   6.8710   0.2887   7.3130   0.3120   6.4280   0.4859 0.8844000 0.5774000 
1 1 1   17   11   24 o   5.9280   0.3314   6.3440   0.4106   5.5120   0.5203 0.8329000 0.6628000 
1 1 1   17   11   25 o   6.1170   0.3149   6.4130   0.4238   5.8200   0.4658 0.5931000 0.6298000 
1 1 1   17   11   26 o   3.0500   0.5605   3.1500   0.7670   2.9490   0.8174 0.2007000 1.121000 
1 1 1   17   11   27 o   6.2160   0.2879   5.9530   0.3615   6.4790   0.4482 -0.5253000 0.5758000 
1 1 1   17   11   28 o   7.2960   0.2621   7.5610   0.3085   7.0300   0.4238 0.5310000 0.5242000 
1 1 1   17   11   29 o   6.7000   0.4937   6.7300   0.6105   6.6710   0.7760 0.5947000E-01 0.9874000 
1 1 1   17   11   30 o   2.7350   0.7567   2.8430   1.0370   2.6260   1.1020 0.2163000 1.513000 
1 1 1   17   11   31 o   9.3610   0.2776   10.010   0.4593   8.7110   0.3120 1.300000 0.5553000 
1 1 1   17   11   32 o   1.9660   0.5385   2.0830   0.7581   1.8500   0.7649 0.2336000 1.077000 
1 1 1   17   11   33 o   2.8790   0.5646   2.7510   0.7560   3.0080   0.8387 -0.2572000 1.129000 
1 1 1   17   11   34 o   3.4980   0.5002   3.3590   0.6262   3.6370   0.7801 -0.2777000 1.000000 
1 1 1   17   11   35 o   4.8880   0.3634   4.9230   0.4381   4.8520   0.5800 0.7096000E-01 0.7269000 
1 1 1   17   11   36 o   3.2760   0.5337   3.0550   0.7021   3.4980   0.8039 -0.4430000 1.067000 
1 1 1   17   11   37 o   1.8540   0.5532   1.7690   0.7353   1.9400   0.8266 -0.1714000 1.106000 
1 1 1   17   11   38 o   6.7230   0.3311   6.7990   0.3567   6.6470   0.5578 0.1515000 0.6622000 
1 1 1   17   11   39 o   7.4910   0.3058   7.0830   0.3577   7.8990   0.4961 -0.8164000 0.6116000 
1 1 1   17   11   40 o   6.9280   0.2952   7.3600   0.3249   6.4970   0.4930 0.8628000 0.5904000 
1 1 1   17   11   41 o   5.8100   0.3692   5.5570   0.4237   6.0630   0.6048 -0.5062000 0.7384000 
1 1 1   17   11   42 o   9.7550   0.2602   9.8620   0.2711   9.6470   0.4442 0.2147000 0.5204000 
1 1 1   17   11   43 o   4.7340   0.4720   4.3710   0.5281   5.0980   0.7825 -0.7268000 0.9440000 
1 1 1   17   11   44 o   4.0580   0.4494   3.6620   0.6161   4.4540   0.6544 -0.7912000 0.8988000 
1 1 1   17   11   45 o   2.3060   0.5664   1.8890   0.7453   2.7230   0.8531 -0.8340000 1.133000 
1 1 1   17   11   46 o   4.0720   0.4408   3.7990   0.5765   4.3440   0.6670 -0.5452000 0.8816000 
1 1 1   17   11   47 o   2.1460   0.5700   1.7140   0.7216   2.5790   0.8825 -0.8652000 1.140000 
1 1 1   17   11   48 o   4.7340   0.4054   4.1600   0.5559   5.3070   0.5902 -1.146000 0.8107000 
1 1 1   17   11   49 f   5.3970   0.3383   4.8990   0.4576   5.8960   0.4983 -0.9969000 0.6765000 
1 1 1   17   11   50 o   2.5070   0.5858   2.6250   0.7721   2.3890   0.8812 0.2359000 1.172000 
1 1 1   17   11   51 o   2.5460   0.5572   2.9480   0.7064   2.1440   0.8620 0.8039000 1.114000 
1 1 1   17   11   52 o   5.2940   0.3579   4.8960   0.4411   5.6920   0.5637 -0.7960000 0.7158000 
1 1 1   17   11   53 o   1.8100   0.5300   1.2810   0.5624   2.3390   0.8984 -1.058000 1.060000 
1 1 1   17   11   54 o   1.7370   0.5098   1.6620   0.6269   1.8110   0.8041 -0.1486000 1.020000 
1 1 1   17   11   55 o   6.6500   0.4103   6.1990   0.2467   7.1010   0.7825 -0.9027000 0.8205000 
1 1 1   17   11   56 o   4.4180   0.5475   3.9030   0.3382   4.9320   1.0410 -1.029000 1.095000 
1 1 1   17   11   57 o   5.4210   0.5290   5.5880   0.2408   5.2540   1.0300 0.3338000 1.058000 
1 1 1   17   11   58 o   4.3000   0.4079   4.1280   0.3153   4.4710   0.7523 -0.3431000 0.8157000 
1 1 1   17   11   59 o   3.0300   0.4516   3.0350   0.3969   3.0240   0.8114 0.1176000E-01 0.9033000 
1 1 1   17   11   60 o   4.1790   0.3562   4.0370   0.3782   4.3210   0.6037 -0.2843000 0.7124000 
1 1 1   17   11   61 o   1.4010   0.4372   1.2570   0.5235   1.5450   0.7003 -0.2887000 0.8744000 
1 1 1   17   11   62 o   1.1240   0.3897   0.8414   0.4097   1.4060   0.6631 -0.5649000 0.7794000 
1 1 1   17   11   63 o   2.3300   0.4938   1.7630   0.5662   2.8970   0.8091 -1.134000 0.9876000 
1 1 1   17   11   64 o   2.6350   0.4638   2.5920   0.4423   2.6780   0.8154 -0.8598000E-01 0.9276000 
1 1 1   17   11   65 o   2.8790   0.4410   2.1600   0.5229   3.5980   0.7102 -1.438000 0.8820000 
1 1 1   17   11   66 o   1.8280   0.4918   1.6500   0.5617   2.0060   0.8075 -0.3556000 0.9836000 
1 1 1   17   11   67 o   4.3800   0.3691   3.6870   0.3206   5.0730   0.6649 -1.386000 0.7381000 
1 1 1   17   11   68 o   2.2350   0.6239   2.7740   0.9755   1.6970   0.7780 1.077000 1.248000 
1 1 1   17   11   69 o   2.8020   0.6824   2.6680   0.9741   2.9350   0.9559 -0.2669000 1.365000 
1 1 1   17   11   70 o   3.1330   0.6527   2.5930   0.9657   3.6740   0.8784 -1.081000 1.305000 
1 1 1   17   11   71 o   2.2030   0.6257   1.7910   0.8196   2.6160   0.9456 -0.8254000 1.251000 
1 1 1   17   11   72 o   2.6640   0.5116   3.1130   0.5095   2.2160   0.8874 0.8965000 1.023000 
1 1 1   17   11   73 o   3.6640   0.4761   3.5100   0.4479   3.8190   0.8403 -0.3096000 0.9523000 
1 1 1   17   11   74 o   2.3770   0.5359   2.5120   0.6135   2.2420   0.8788 0.2701000 1.072000 
1 1 1   17   11   75 o   2.1730   0.5327   1.9940   0.6587   2.3510   0.8373 -0.3573000 1.065000 
1 1 1   17   11   76 o   2.0650   0.5306   2.0450   0.6877   2.0840   0.8082 -0.3904000E-01 1.061000 
1 1 1   17   11   77 o   1.5720   0.4891   1.6060   0.6754   1.5370   0.7077 0.6850000E-01 0.9782000 
1 1 1   17   11   78 o   2.3090   0.5538   2.4950   0.7540   2.1230   0.8114 0.3715000 1.108000 
1 1 1   17   11   79 o   2.4940   0.5844   2.4410   0.7212   2.5460   0.9199 -0.1045000 1.169000 
1 1 1   17   11   80 o   1.5410   0.4991   1.3160   0.6024   1.7660   0.7960 -0.4495000 0.9982000 
1 1 1   17   11   81 o   2.1210   0.5615   1.9490   0.6843   2.2930   0.8905 -0.3435000 1.123000 
1 1 1   17   11   82 o   1.8390   0.5378   1.2500   0.5755   2.4290   0.9086 -1.179000 1.076000 
1 1 1   17   11   83 o   1.9080   0.5264   1.7900   0.6805   2.0270   0.8032 -0.2365000 1.053000 
1 1 1   17   11   84 o   2.2600   0.5445   1.8550   0.6905   2.6660   0.8422 -0.8105000 1.089000 
1 1 1   17   11   85 o   2.0010   0.5323   1.7430   0.6874   2.2590   0.8129 -0.5159000 1.065000 
1 1 1   17   13    1 o   2.4440   0.5714   2.1080   0.8047   2.7790   0.8116 -0.6715000 1.143000 
1 1 1   17   13    2 o   2.0060   0.5485   1.4160   0.6656   2.5960   0.8719 -1.180000 1.097000 
1 1 1   17   13    3 o   9.8920   0.2288   9.6610   0.3316   10.120   0.3154 -0.4624000 0.4577000 
1 1 1   17   13    4 o   7.1890   0.4312   7.5710   0.7640   6.8080   0.4002 0.7627000 0.8625000 
1 1 1   17   13    5 o   10.520   0.3109  ?   ?    10.520   0.3109      ?      ? 
1 1 1   17   13    6 o   7.7340   0.4288   7.6870   0.7708   7.7800   0.3761 -0.9354000E-01 0.8577000 
1 1 1   17   13    7 o   6.6280   0.3246   6.7780   0.4428   6.4780   0.4748 0.2991000 0.6492000 
1 1 1   17   13    8 o   5.3060   0.3838   5.9230   0.4666   4.6880   0.6096 1.235000 0.7677000 
1 1 1   17   13    9 o   12.280   0.2324   12.460   0.2988   12.100   0.3560 0.3566000 0.4648000 
1 1 1   17   13   10 o   5.5660   0.3819   5.6430   0.4844   5.4900   0.5906 0.1525000 0.7638000 
1 1 1   17   13   11 o   9.1700   0.2615   8.5380   0.3481   9.8020   0.3903 -1.265000 0.5229000 
1 1 1   17   13   12 o   1.5200   0.4984   1.5400   0.7045   1.5000   0.7053 0.4029000E-01 0.9969000 
1 1 1   17   13   13 o   6.3450   0.3350   6.6560   0.4346   6.0340   0.5100 0.6218000 0.6700000 
1 1 1   17   13   14 o   4.2170   0.4974   3.7450   0.7617   4.6900   0.6399 -0.9451000 0.9948000 
1 1 1   17   13   15 o   9.3210   0.2584   9.6420   0.3417   9.0010   0.3876 0.6408000 0.5167000 
1 1 1   17   13   16 o   5.1220   0.6095   6.1220   0.9603   4.1220   0.7509 1.999000 1.219000 
1 1 1   17   13   17 o   6.2080   0.5019   6.1980   0.8693   6.2190   0.5020 -0.2032000E-01 1.004000 
1 1 1   17   13   18 o   6.9950   0.3152   7.0320   0.4379   6.9570   0.4533 0.7520000E-01 0.6303000 
1 1 1   17   13   19 o   4.1820   0.5656   3.6540   0.8647   4.7100   0.7294 -1.056000 1.131000 
1 1 1   17   13   20 f   2.4260   0.6556   2.5070   0.9208   2.3450   0.9336 0.1613000 1.311000 
1 1 1   17   13   21 o   14.960   0.2291   14.910   0.3442   15.000   0.3025 -0.8584000E-01 0.4583000 
1 1 1   17   13   22 o   2.3010   0.6207   2.4310   0.8813   2.1710   0.8744 0.2605000 1.241000 
1 1 1   17   13   23 o   11.570   0.2364   11.890   0.3245   11.240   0.3440 0.6485000 0.4729000 
1 1 1   17   13   24 o   4.4260   0.7563   4.5280   0.6689   4.3250   1.3570 0.2031000 1.513000 
1 1 1   17   13   25 o   4.9360   0.7433   5.5600   0.5228   4.3120   1.3920 1.248000 1.487000 
1 1 1   17   13   26 o   6.5180   0.6143   7.2960   0.4072   5.7410   1.1590 1.555000 1.229000 
1 1 1   17   13   27 o   8.3120   0.2860   8.6380   0.3719   7.9870   0.4346 0.6509000 0.5720000 
1 1 1   17   13   28 o   14.820   0.2113   14.680   0.2756   14.960   0.3205 -0.2800000 0.4227000 
1 1 1   17   13   29 o   5.8250   0.3781   6.1230   0.4774   5.5270   0.5864 0.5951000 0.7561000 
1 1 1   17   13   30 o   11.730   0.2283   11.740   0.3002   11.730   0.3441 0.6988000E-02 0.4567000 
1 1 1   17   13   31 o   2.9160   0.6319   2.4440   0.8855   3.3890   0.9017 -0.9449000 1.264000 
1 1 1   17   13   32 o   6.0650   0.3581   5.9790   0.4959   6.1500   0.5168 -0.1707000 0.7162000 
1 1 1   17   13   33 o   3.6400   0.6203   2.7850   0.8988   4.4940   0.8551 -1.708000 1.241000 
1 1 1   17   13   34 o   3.6600   0.6215   3.3230   0.8339   3.9970   0.9218 -0.6743000 1.243000 
1 1 1   17   13   35 f   2.0460   0.6145   1.6580   0.7508   2.4350   0.9730 -0.7767000 1.229000 
1 1 1   17   13   36 o   2.6550   0.6211   3.0890   0.8161   2.2210   0.9364 0.8684000 1.242000 
1 1 1   17   13   37 o   4.9590   0.4846   4.2840   0.6449   5.6340   0.7234 -1.350000 0.9692000 
1 1 1   17   13   38 o   2.1870   0.6359   2.0040   0.8139   2.3700   0.9772 -0.3661000 1.272000 
1 1 1   17   13   39 o   3.1580   0.5951   2.8220   0.8422   3.4940   0.8411 -0.6719000 1.190000 
1 1 1   17   13   40 o   2.4360   0.6008   2.0430   0.8182   2.8290   0.8801 -0.7860000 1.202000 
1 1 1   17   13   41 o   3.2410   0.5958   3.1760   0.8198   3.3070   0.8649 -0.1309000 1.192000 
1 1 1   17   13   42 o   3.1800   0.5795   3.6430   0.7319   2.7160   0.8986 0.9276000 1.159000 
1 1 1   17   13   43 f   4.5030   0.4363   4.0190   0.6161   4.9870   0.6181 -0.9679000 0.8727000 
1 1 1   17   13   44 o   4.3440   0.4661   4.3980   0.6002   4.2900   0.7133 0.1087000 0.9322000 
1 1 1   17   13   45 o   4.0630   0.4754   4.2850   0.5535   3.8420   0.7731 0.4429000 0.9509000 
1 1 1   17   13   46 o   5.0390   0.5008   4.2490   0.8514   5.8290   0.5274 -1.580000 1.002000 
1 1 1   17   13   47 o   3.4630   0.7137   3.3800   1.1290   3.5470   0.8728 -0.1670000 1.427000 
1 1 1   17   13   48 o   2.3020   0.6645   2.1490   0.9685   2.4540   0.9101 -0.3051000 1.329000 
1 1 1   17   13   49 o   1.9310   0.6092   2.1170   0.9251   1.7440   0.7928 0.3732000 1.218000 
1 1 1   17   13   50 f   2.2950   0.6508   2.1050   0.9127   2.4840   0.9280 -0.3788000 1.302000 
1 1 1   17   13   51 o   2.1580   0.6390   1.8560   0.8345   2.4590   0.9680 -0.6023000 1.278000 
1 1 1   17   13   52 o   2.1120   0.6759   1.8170   0.8200   2.4070   1.0750 -0.5906000 1.352000 
1 1 1   17   13   53 o   2.9760   0.7677   2.2190   0.9322   3.7320   1.2200 -1.513000 1.535000 
1 1 1   17   13   54 o   3.2380   0.7902   3.4770   1.2480   2.9990   0.9701 0.4781000 1.580000 
1 1 1   17   13   55 o   3.7280   0.6541   2.5370   1.1170   4.9180   0.6805 -2.381000 1.308000 
1 1 1   17   13   56 o   5.4100   0.6094   6.5820   0.8928   4.2370   0.8299 2.345000 1.219000 
1 1 1   17   13   57 o   2.3500   0.7042   3.2910   1.2320   1.4090   0.6821 1.882000 1.408000 
1 1 1   17   13   58 o   3.5930   0.7676   4.5030   1.1860   2.6830   0.9746 1.820000 1.535000 
1 1 1   17   13   59 o   4.1000   0.7405   4.2150   1.2270   3.9840   0.8292 0.2306000 1.481000 
1 1 1   17   13   60 o   1.9620   0.5550   1.9920   0.7631   1.9320   0.8061 0.5983000E-01 1.110000 
1 1 1   17   13   61 o   3.0850   0.5410   2.6580   0.7554   3.5110   0.7748 -0.8529000 1.082000 
1 1 1   17   13   62 o   1.6190   0.4990   1.6090   0.6848   1.6280   0.7260 -0.1976000E-01 0.9980000 
1 1 1   17   13   63 f   1.5110   0.4410   1.7160   0.6185   1.3050   0.6288 0.4114000 0.8820000 
1 1 1   17   13   64 o   2.7130   0.5014   2.6670   0.5500   2.7600   0.8385 -0.9336000E-01 1.003000 
1 1 1   17   13   65 o   1.6690   0.4896   1.1090   0.5158   2.2280   0.8324 -1.120000 0.9792000 
1 1 1   17   13   66 o   1.9700   0.5204   1.6700   0.6163   2.2690   0.8388 -0.5996000 1.041000 
1 1 1   17   13   67 o   2.3460   0.4939   2.7530   0.5207   1.9380   0.8395 0.8148000 0.9879000 
1 1 1   17   13   68 o   1.9110   0.5411   1.6000   0.6141   2.2220   0.8911 -0.6215000 1.082000 
1 1 1   17   13   69 o   3.9160   0.4214   3.2670   0.4333   4.5650   0.7228 -1.298000 0.8427000 
1 1 1   17   13   70 o   2.9890   0.4717   2.5810   0.5386   3.3960   0.7745 -0.8151000 0.9434000 
1 1 1   17   13   71 o   2.8340   0.5163   2.6220   0.6533   3.0460   0.7996 -0.4241000 1.033000 
1 1 1   17   13   72 o   2.3480   0.5485   1.9840   0.6966   2.7120   0.8474 -0.7284000 1.097000 
1 1 1   17   13   73 o   2.1120   0.5503   1.9360   0.7088   2.2880   0.8421 -0.3516000 1.101000 
1 1 1   17   13   74 o   1.6830   0.5001   1.8330   0.7083   1.5340   0.7063 0.2991000 1.000000 
1 1 1   17   13   75 o   2.4050   0.5386   2.3070   0.6988   2.5030   0.8198 -0.1962000 1.077000 
1 1 1   17   13   76 o   1.9390   0.5200   2.0430   0.6998   1.8340   0.7694 0.2089000 1.040000 
1 1 1   17   13   77 o   2.5960   0.5702   2.6100   0.6565   2.5820   0.9326 0.2769000E-01 1.140000 
1 1 1   17   13   78 o   1.9390   0.5548   1.4110   0.6130   2.4670   0.9248 -1.056000 1.110000 
1 1 1   17   13   79 o   1.9700   0.5107   2.1810   0.6740   1.7580   0.7673 0.4236000 1.021000 
1 1 1   17   13   80 o   1.6410   0.4942   1.3850   0.6060   1.8960   0.7809 -0.5114000 0.9884000 
1 1 1   17   13   81 o   1.6590   0.5192   1.4770   0.6356   1.8400   0.8212 -0.3631000 1.038000 
1 1 1   17   15    0 f   7.5050   0.4707   7.5050   0.4707   7.5050   0.4707 0.000000 0.000000 
1 1 1   17   15    1 o   3.0710   0.6452   2.4380   0.9192   3.7040   0.9056 -1.266000 1.290000 
1 1 1   17   15    2 o   6.0000   0.4084   6.5320   0.5528   5.4680   0.6014 1.064000 0.8169000 
1 1 1   17   15    3 o   4.9530   0.4913   5.3160   0.6300   4.5890   0.7541 0.7268000 0.9827000 
1 1 1   17   15    4 o   2.4070   0.6200   3.1350   0.9694   1.6780   0.7732 1.457000 1.240000 
1 1 1   17   15    5 o   7.0200   0.3623   7.4050   0.5176   6.6340   0.5071 0.7713000 0.7246000 
1 1 1   17   15    6 o   4.2940   0.5633   4.5390   0.7679   4.0480   0.8243 0.4910000 1.127000 
1 1 1   17   15    7 o   5.0770   0.4635   4.7840   0.6883   5.3690   0.6208 -0.5851000 0.9269000 
1 1 1   17   15    8 o   4.8050   0.5245   4.7650   0.7653   4.8460   0.7176 -0.8144000E-01 1.049000 
1 1 1   17   15    9 f   4.3530   0.5626   4.8210   0.7454   3.8860   0.8428 0.9354000 1.125000 
1 1 1   17   15   10 o   4.7960   0.5222   4.9990   0.7331   4.5920   0.7438 0.4066000 1.044000 
1 1 1   17   15   11 o   5.8150   0.4333   6.0170   0.6077   5.6140   0.6178 0.4029000 0.8666000 
1 1 1   17   15   12 o   5.2070   0.5414   4.8470   0.8692   5.5670   0.6457 -0.7201000 1.083000 
1 1 1   17   15   13 o   5.3730   0.6315  ?   ?    5.3730   0.6315      ?      ? 
1 1 1   17   15   14 o   3.5220   0.9193  ?   ?    3.5220   0.9193      ?      ? 
1 1 1   17   15   15 o   4.5000   0.8071  ?   ?    4.5000   0.8071      ?      ? 
1 1 1   17   15   16 o   5.1870   0.5353   5.1110   0.7279   5.2620   0.7852 -0.1509000 1.071000 
1 1 1   17   15   17 o   5.2890   0.4787   5.9590   0.6386   4.6180   0.7133 1.341000 0.9574000 
1 1 1   17   15   18 o   6.5500   0.5227   7.2340   0.5010   5.8650   0.9175 1.369000 1.045000 
1 1 1   17   15   19 o   8.2090   0.4855   8.2090   0.4855  ?   ?       ?      ? 
1 1 1   17   15   20 o   3.0190   0.9758   3.0190   0.9758  ?   ?       ?      ? 
1 1 1   17   15   21 o   7.4640   0.3571   7.1810   0.4977   7.7470   0.5123 -0.5666000 0.7143000 
1 1 1   17   15   22 o   2.5620   0.6808   1.9480   0.8722   3.1760   1.0450 -1.228000 1.362000 
1 1 1   17   15   23 f   7.2030   0.3859   7.5690   0.4298   6.8370   0.6411 0.7318000 0.7718000 
1 1 1   17   15   24 o   10.150   0.3331   9.6770   0.4287   10.630   0.5101 -0.9501000 0.6663000 
1 1 1   17   15   25 o   6.8610   0.3417   6.9900   0.4581   6.7320   0.5071 0.2582000 0.6834000 
1 1 1   17   15   26 o   6.4670   0.3724   6.1190   0.5480   6.8150   0.5043 -0.6960000 0.7447000 
1 1 1   17   15   27 f   5.3860   0.4253   5.5040   0.5661   5.2670   0.6350 0.2365000 0.8507000 
1 1 1   17   15   28 o   2.2640   0.5949   1.6220   0.7518   2.9050   0.9221 -1.283000 1.190000 
1 1 1   17   15   29 o   2.8190   0.6413   2.4220   0.9083   3.2150   0.9056 -0.7929000 1.283000 
1 1 1   17   15   30 o   6.2020   0.4092   5.8830   0.5032   6.5210   0.6454 -0.6384000 0.8184000 
1 1 1   17   15   31 o   4.1350   0.4922   3.9090   0.7505   4.3610   0.6371 -0.4522000 0.9845000 
1 1 1   17   15   32 o   5.5310   0.4525   4.8480   0.6062   6.2140   0.6721 -1.366000 0.9051000 
1 1 1   17   15   33 o   7.1240   0.3615   7.0190   0.4500   7.2300   0.5659 -0.2108000 0.7230000 
1 1 1   17   15   34 o   7.5600   0.3659   7.5670   0.4911   7.5530   0.5424 0.1410000E-01 0.7317000 
1 1 1   17   15   35 o   3.8700   0.5914   3.4000   0.8060   4.3410   0.8656 -0.9419000 1.183000 
1 1 1   17   15   36 o   6.1040   0.4101   5.7810   0.4648   6.4280   0.6758 -0.6469000 0.8202000 
1 1 1   17   15   37 o   2.9180   0.6727   2.9810   0.8342   2.8550   1.0550 0.1260000 1.345000 
1 1 1   17   15   38 o   7.7070   0.3666   7.4570   0.4584   7.9580   0.5722 -0.5006000 0.7332000 
1 1 1   17   15   39 o   2.7660   0.6723   2.2290   0.8184   3.3020   1.0670 -1.073000 1.345000 
1 1 1   17   15   40 o   6.3740   0.3850   5.4380   0.4629   7.3100   0.6153 -1.872000 0.7700000 
1 1 1   17   15   41 o   3.7520   0.6108   3.4590   0.6671   4.0450   1.0230 -0.5861000 1.222000 
1 1 1   17   15   42 o   4.9970   0.4528   4.8010   0.5135   5.1920   0.7460 -0.3906000 0.9056000 
1 1 1   17   15   43 o   2.0990   0.6078   1.5300   0.6891   2.6680   1.0020 -1.139000 1.216000 
1 1 1   17   15   44 o   3.2100   0.6074   2.1630   0.7727   4.2560   0.9374 -2.093000 1.215000 
1 1 1   17   15   45 o   3.3150   0.6419   2.4850   0.7608   4.1440   1.0340 -1.659000 1.284000 
1 1 1   17   15   46 f   3.2910   0.5718   3.8450   0.5808   2.7360   0.9851 1.108000 1.144000 
1 1 1   17   15   47 o   1.8370   0.6225   1.0590   0.5258   2.6140   1.1290 -1.555000 1.245000 
1 1 1   17   15   48 o   2.2180   0.6672   1.4580   0.6576   2.9770   1.1610 -1.519000 1.334000 
1 1 1   17   15   49 o   2.3700   0.5822   1.6190   0.6958   3.1210   0.9336 -1.503000 1.164000 
1 1 1   17   15   50 o   2.6290   0.5271   1.3020   0.6066   3.9560   0.8622 -2.655000 1.054000 
1 1 1   17   15   51 o   1.8470   0.5585   1.4370   0.6477   2.2560   0.9100 -0.8188000 1.117000 
1 1 1   17   15   52 o   2.1730   0.5920   1.9930   0.7338   2.3530   0.9291 -0.3595000 1.184000 
1 1 1   17   15   53 o   1.7950   0.5463   1.6540   0.6940   1.9370   0.8438 -0.2827000 1.093000 
1 1 1   17   15   54 o   2.0590   0.5890   1.6480   0.6977   2.4700   0.9493 -0.8221000 1.178000 
1 1 1   17   15   55 o   2.0580   0.5465   2.2920   0.7328   1.8240   0.8111 0.4673000 1.093000 
1 1 1   17   15   56 o   1.7780   0.5338   1.8340   0.7154   1.7220   0.7924 0.1125000 1.068000 
1 1 1   17   15   57 o   2.3950   0.6017   1.7800   0.7056   3.0100   0.9748 -1.231000 1.203000 
1 1 1   17   15   58 o   1.9190   0.5566   1.8710   0.7101   1.9660   0.8572 -0.9516000E-01 1.113000 
1 1 1   17   15   59 o   2.0140   0.5755   1.4920   0.6560   2.5350   0.9457 -1.043000 1.151000 
1 1 1   17   15   60 o   1.6030   0.5099   1.4400   0.6387   1.7650   0.7950 -0.3249000 1.020000 
1 1 1   17   15   61 o   3.0520   0.6257   2.7110   0.6869   3.3930   1.0460 -0.6820000 1.251000 
1 1 1   17   15   62 o   1.9820   0.5588   1.6720   0.6885   2.2920   0.8804 -0.6205000 1.118000 
1 1 1   17   15   63 o   2.7240   0.5431   1.6330   0.7021   3.8160   0.8287 -2.183000 1.086000 
1 1 1   17   15   64 o   2.7630   0.4953   1.6600   0.7115   3.8650   0.6892 -2.205000 0.9906000 
1 1 1   17   15   65 f   1.7920   0.5198   1.4710   0.6476   2.1120   0.8132 -0.6404000 1.040000 
1 1 1   17   15   66 o   2.2590   0.5559   2.1890   0.7377   2.3290   0.8318 -0.1396000 1.112000 
1 1 1   17   15   67 o   2.0320   0.5213   1.9920   0.6261   2.0730   0.8337 -0.8078000E-01 1.043000 
1 1 1   17   15   68 o   1.6170   0.4561   1.8720   0.6367   1.3620   0.6532 0.5104000 0.9122000 
1 1 1   17   15   69 o   1.8330   0.5200   1.5430   0.6253   2.1230   0.8310 -0.5800000 1.040000 
1 1 1   17   15   70 o   1.4630   0.4571   1.4560   0.6085   1.4710   0.6824 -0.1432000E-01 0.9143000 
1 1 1   17   15   71 o   2.1940   0.5182   2.3020   0.6271   2.0860   0.8251 0.2161000 1.036000 
1 1 1   17   15   72 o   1.4770   0.4711   1.0640   0.5034   1.8910   0.7965 -0.8263000 0.9422000 
1 1 1   17   15   73 o   1.7990   0.5242   1.7450   0.6297   1.8530   0.8382 -0.1077000 1.048000 
1 1 1   17   15   74 o   2.1120   0.5570   2.1660   0.7065   2.0590   0.8612 0.1067000 1.114000 
1 1 1   17   15   75 o   1.8660   0.5321   1.4610   0.6397   2.2720   0.8505 -0.8110000 1.064000 
1 1 1   17   15   76 o   2.6340   1.0580  ?   ?    2.6340   1.0580      ?      ? 
1 1 1   17   17    0 o   1.7790   0.8232   1.7790   0.8232   1.7790   0.8232 0.000000 0.000000 
1 1 1   17   17    1 o   2.8790   0.6942   3.4120   1.0130   2.3470   0.9490 1.065000 1.388000 
1 1 1   17   17    2 o   3.9740   0.6395   3.6380   0.9776   4.3100   0.8246 -0.6729000 1.279000 
1 1 1   17   17    3 o   5.3000   0.4863   5.4330   0.6823   5.1670   0.6932 0.2653000 0.9727000 
1 1 1   17   17    4 o   2.8350   0.6670   2.2780   0.9433   3.3910   0.9432 -1.113000 1.334000 
1 1 1   17   17    5 o   3.3650   0.7580   4.0890   1.1650   2.6400   0.9700 1.449000 1.516000 
1 1 1   17   17    6 o   2.3210   0.6763   2.1040   0.9560   2.5380   0.9568 -0.4339000 1.353000 
1 1 1   17   17    7 o   1.8550   0.6082   1.9280   0.9063   1.7810   0.8115 0.1474000 1.216000 
1 1 1   17   17    8 o   2.1420   0.6369   1.8300   0.8500   2.4540   0.9487 -0.6240000 1.274000 
1 1 1   17   17    9 o   3.4320   0.8000   4.0490   1.2710   2.8150   0.9719 1.234000 1.600000 
1 1 1   17   17   10 o   2.1620   0.6364   1.7500   0.8256   2.5730   0.9686 -0.8225000 1.273000 
1 1 1   17   17   11 o   2.8570   1.0250   2.8570   1.0250  ?   ?       ?      ? 
1 1 1   17   17   12 o   4.0260   0.9662   4.0260   0.9662  ?   ?       ?      ? 
1 1 1   17   17   13 o   2.1520   0.6643   1.7800   0.8329   2.5240   1.0350 -0.7445000 1.329000 
1 1 1   17   17   14 o   4.0830   0.6142   4.5910   0.8809   3.5750   0.8561 1.015000 1.228000 
1 1 1   17   17   15 o   2.8400   0.6918   2.8970   1.0350   2.7830   0.9176 0.1146000 1.384000 
1 1 1   17   17   16 o   11.160   0.3632   11.500   0.5506   10.820   0.4737 0.6773000 0.7263000 
1 1 1   17   17   17 o   2.9680   0.6414   2.2450   0.9587   3.6900   0.8524 -1.445000 1.283000 
1 1 1   17   17   18 o   7.3610   0.4240   7.5290   0.5392   7.1920   0.6544 0.3363000 0.8480000 
1 1 1   17   17   19 o   2.1230   0.6255   2.7120   1.0250   1.5330   0.7174 1.178000 1.251000 
1 1 1   17   17   20 o   2.6040   0.6444   2.5780   0.8997   2.6300   0.9227 -0.5160000E-01 1.289000 
1 1 1   17   17   21 o   3.0350   0.6383   3.3240   0.8775   2.7460   0.9272 0.5779000 1.277000 
1 1 1   17   17   22 o   3.1030   0.6413   2.6710   0.9381   3.5350   0.8747 -0.8636000 1.283000 
1 1 1   17   17   23 o   3.9600   0.5935   4.9180   0.7849   3.0030   0.8905 1.915000 1.187000 
1 1 1   17   17   24 o   2.3660   0.5931   1.8920   0.8221   2.8390   0.8551 -0.9469000 1.186000 
1 1 1   17   17   25 o   2.1030   0.6237   2.4530   0.9793   1.7520   0.7725 0.7014000 1.247000 
1 1 1   17   17   26 o   1.9460   0.6052   2.3230   0.9687   1.5690   0.7257 0.7544000 1.210000 
1 1 1   17   17   27 o   2.7550   0.6290   3.6450   0.9706   1.8650   0.8005 1.780000 1.258000 
1 1 1   17   17   28 o   2.2610   0.6332   2.8180   1.0100   1.7030   0.7634 1.115000 1.266000 
1 1 1   17   17   29 o   3.5620   0.6178   3.6100   0.9517   3.5140   0.7878 0.9579000E-01 1.236000 
1 1 1   17   17   30 o   1.9890   0.5706   1.9790   0.8045   2.0000   0.8093 -0.2060000E-01 1.141000 
1 1 1   17   17   31 o   5.2310   0.4669   4.2890   0.6119   6.1740   0.7054 -1.885000 0.9339000 
1 1 1   17   17   32 o   3.6690   0.6152   2.9160   0.7748   4.4230   0.9559 -1.507000 1.230000 
1 1 1   17   17   33 o   8.6080   0.4964   8.5780   0.8360   8.6380   0.5355 -0.6052000E-01 0.9928000 
1 1 1   17   17   34 o   4.7510   0.4957   4.1160   0.6093   5.3850   0.7821 -1.268000 0.9914000 
1 1 1   17   17   35 o   4.7470   0.5508   4.5370   0.5391   4.9570   0.9607 -0.4205000 1.102000 
1 1 1   17   17   36 o   2.4760   0.6770   1.9590   0.7912   2.9930   1.0990 -1.035000 1.354000 
1 1 1   17   17   37 o   1.7620   0.5639   1.6760   0.7341   1.8480   0.8561 -0.1721000 1.128000 
1 1 1   17   17   38 o   3.1320   0.7210   2.7510   0.8034   3.5130   1.1970 -0.7622000 1.442000 
1 1 1   17   17   39 o   2.5910   0.6419   1.2730   0.6045   3.9090   1.1330 -2.636000 1.284000 
1 1 1   17   17   40 o   2.2240   0.6363   2.2010   0.7796   2.2460   1.0060 -0.4459000E-01 1.273000 
1 1 1   17   17   41 o   1.6750   0.7199   1.6750   0.7199  ?   ?       ?      ? 
1 1 1   17   17   42 o   1.2460   0.5949   1.2460   0.5949  ?   ?       ?      ? 
1 1 1   17   17   43 f   1.3080   0.6184   1.3080   0.6184  ?   ?       ?      ? 
1 1 1   17   17   44 o   2.1680   0.6199   2.1430   0.7866   2.1930   0.9583 -0.4949000E-01 1.240000 
1 1 1   17   17   45 f   2.1560   0.5634   2.5540   0.7590   1.7580   0.8328 0.7965000 1.127000 
1 1 1   17   17   46 o   3.9970   0.5541   2.5280   0.7668   5.4650   0.8001 -2.936000 1.108000 
1 1 1   17   17   47 o   4.5200   0.5176   3.1850   0.6981   5.8550   0.7646 -2.670000 1.035000 
1 1 1   17   17   48 o   2.6530   0.6316   2.7780   0.7346   2.5280   1.0280 0.2498000 1.263000 
1 1 1   17   17   49 f   3.4020   0.6226   2.7500   0.7275   4.0550   1.0110 -1.305000 1.245000 
1 1 1   17   17   50 o   2.3650   0.6117   2.5070   0.7550   2.2220   0.9626 0.2847000 1.223000 
1 1 1   17   17   51 o   1.8020   0.5643   1.7350   0.7163   1.8690   0.8722 -0.1347000 1.129000 
1 1 1   17   17   52 o   2.4830   0.6219   1.4350   0.6470   3.5310   1.0620 -2.096000 1.244000 
1 1 1   17   17   53 o   1.7830   0.5488   1.8250   0.7212   1.7420   0.8273 0.8355000E-01 1.098000 
1 1 1   17   17   54 o   2.4190   0.6425   1.7950   0.7194   3.0430   1.0650 -1.248000 1.285000 
1 1 1   17   17   55 o   2.3840   0.6550   2.1310   0.7397   2.6370   1.0810 -0.5057000 1.310000 
1 1 1   17   17   56 o   3.9510   0.5153   2.8770   0.7105   5.0250   0.7467 -2.148000 1.031000 
1 1 1   17   17   57 o   2.2590   0.5778   2.2710   0.7415   2.2470   0.8862 0.2395000E-01 1.156000 
1 1 1   17   17   58 o   2.8150   0.5330   1.6140   0.6930   4.0170   0.8101 -2.403000 1.066000 
1 1 1   17   17   59 o   1.6410   0.5278   1.3270   0.6142   1.9550   0.8585 -0.6279000 1.056000 
1 1 1   17   17   60 o   1.8060   0.5505   1.4130   0.6431   2.2000   0.8938 -0.7869000 1.101000 
1 1 1   17   17   61 o   1.6680   0.5294   1.0800   0.5294   2.2570   0.9170 -1.177000 1.059000 
1 1 1   17   17   62 o   2.1860   0.5508   2.0720   0.7254   2.3010   0.8291 -0.2293000 1.102000 
1 1 1   17   17   63 o   1.6930   0.5206   1.7290   0.7066   1.6570   0.7646 0.7193000E-01 1.041000 
1 1 1   17   17   64 o   1.7510   0.5337   1.7360   0.7145   1.7650   0.7930 -0.2844000E-01 1.067000 
1 1 1   17   17   65 o   2.1050   0.6004   1.6400   0.7337   2.5700   0.9505 -0.9302000 1.201000 
1 1 1   17   17   66 o   2.0210   0.5608   2.2980   0.7903   1.7440   0.7959 0.5537000 1.122000 
1 1 1   17   17   67 o   2.1840   0.5586   2.4580   0.7375   1.9110   0.8392 0.5468000 1.117000 
1 1 1   17   17   68 o   4.0460   0.5968   2.7180   0.7265   5.3730   0.9471 -2.655000 1.194000 
1 1 1   17   17   69 o   1.7830   0.5840   1.4530   0.6539   2.1130   0.9678 -0.6601000 1.168000 
1 1 1   17   19    0 o   2.8750   0.9499   2.8750   0.9499   2.8750   0.9499 0.000000 0.000000 
1 1 1   17   19    1 o   2.2730   0.6605   2.3670   0.9121   2.1780   0.9556 0.1884000 1.321000 
1 1 1   17   19    2 o   2.2120   0.6693   2.0540   0.8786   2.3710   1.0100 -0.3171000 1.339000 
1 1 1   17   19    3 o   2.5110   0.9336   2.5110   0.9336  ?   ?       ?      ? 
1 1 1   17   19    4 o   3.0980   0.8295   2.7350   1.0750   3.4610   1.2640 -0.7261000 1.659000 
1 1 1   17   19    5 o   4.0490   0.7395   2.6580   1.1000   5.4390   0.9887 -2.781000 1.479000 
1 1 1   17   19    6 o   2.1990   0.6114   2.8430   0.9748   1.5560   0.7382 1.287000 1.223000 
1 1 1   17   19    7 o   2.3760   0.6875   2.4970   0.9245   2.2550   1.0180 0.2426000 1.375000 
1 1 1   17   19    8 o   2.7770   0.6630   2.8920   0.9364   2.6610   0.9389 0.2308000 1.326000 
1 1 1   17   19    9 o   2.8320   0.6633   2.7070   0.9320   2.9560   0.9441 -0.2493000 1.327000 
1 1 1   17   19   10 o   2.4980   0.6367   2.0300   0.8625   2.9670   0.9368 -0.9364000 1.273000 
1 1 1   17   19   11 o   2.0270   0.5832   1.5310   0.7349   2.5230   0.9058 -0.9917000 1.166000 
1 1 1   17   19   12 o   2.2430   0.6397   2.4330   0.9392   2.0530   0.8687 0.3798000 1.279000 
1 1 1   17   19   13 o   3.1690   0.6571   3.1170   0.9527   3.2220   0.9053 -0.1046000 1.314000 
1 1 1   17   19   14 o   3.4280   0.6336   3.2300   0.9385   3.6260   0.8514 -0.3953000 1.267000 
1 1 1   17   19   15 f   2.5630   0.6423   2.6500   0.9165   2.4770   0.9000 0.1730000 1.285000 
1 1 1   17   19   16 f   2.0150   0.5976   1.7960   0.8037   2.2350   0.8847 -0.4386000 1.195000 
1 1 1   17   19   17 o   2.8750   0.6543   3.1490   0.9390   2.6000   0.9113 0.5490000 1.309000 
1 1 1   17   19   18 o   2.1050   0.5891   1.9740   0.8040   2.2360   0.8612 -0.2628000 1.178000 
1 1 1   17   19   19 o   1.9050   0.5731   1.8810   0.7973   1.9280   0.8235 -0.4709000E-01 1.146000 
1 1 1   17   19   20 o   2.9090   0.6135   2.7040   0.8528   3.1140   0.8822 -0.4104000 1.227000 
1 1 1   17   19   21 o   2.2440   0.5583   1.5180   0.6962   2.9700   0.8730 -1.452000 1.117000 
1 1 1   17   19   22 o   3.7470   0.5384   4.1560   0.6755   3.3370   0.8386 0.8187000 1.077000 
1 1 1   17   19   23 o   1.9520   0.5716   1.8070   0.7726   2.0980   0.8425 -0.2915000 1.143000 
1 1 1   17   19   24 o   3.7730   0.5241   4.0850   0.6405   3.4620   0.8299 0.6235000 1.048000 
1 1 1   17   19   25 o   2.2280   0.5898   2.2980   0.8200   2.1580   0.8481 0.1404000 1.180000 
1 1 1   17   19   26 o   4.0270   0.4594   3.8730   0.6106   4.1800   0.6865 -0.3075000 0.9187000 
1 1 1   17   19   27 f   2.0840   0.5693   2.2980   0.8026   1.8710   0.8075 0.4279000 1.139000 
1 1 1   17   19   28 o   2.9340   0.5255   1.8100   0.7660   4.0580   0.7197 -2.248000 1.051000 
1 1 1   17   19   29 o   1.7570   0.5444   1.8670   0.7916   1.6480   0.7475 0.2194000 1.089000 
1 1 1   17   19   30 o   2.7570   0.6654   1.9150   0.7973   3.6000   1.0660 -1.686000 1.331000 
1 1 1   17   19   31 o   1.6690   0.5563   1.4920   0.6887   1.8450   0.8737 -0.3530000 1.113000 
1 1 1   17   19   32 o   3.3720   0.6395   2.2880   0.7970   4.4560   1.0000 -2.168000 1.279000 
1 1 1   17   19   33 o   3.1140   0.6717   2.3200   0.8147   3.9070   1.0680 -1.588000 1.343000 
1 1 1   17   19   34 o   3.0050   0.7434   3.0050   0.7434  ?   ?       ?      ? 
1 1 1   17   19   35 o   2.9880   0.7831   2.9880   0.7831  ?   ?       ?      ? 
1 1 1   17   19   36 o   2.4870   0.8107   2.4870   0.8107  ?   ?       ?      ? 
1 1 1   17   19   37 o   1.6410   0.5522   1.2290   0.5900   2.0530   0.9335 -0.8234000 1.104000 
1 1 1   17   19   38 o   2.8110   0.6615   1.7690   0.7408   3.8520   1.0960 -2.084000 1.323000 
1 1 1   17   19   39 o   2.6820   0.6545   1.6710   0.7142   3.6930   1.0970 -2.022000 1.309000 
1 1 1   17   19   40 o   2.7380   0.6356   1.5970   0.6857   3.8800   1.0700 -2.284000 1.271000 
1 1 1   17   19   41 o   2.1900   0.6419   1.7750   0.7425   2.6050   1.0470 -0.8302000 1.284000 
1 1 1   17   19   42 o   2.3220   0.6253   2.4200   0.7834   2.2250   0.9749 0.1951000 1.251000 
1 1 1   17   19   43 o   2.6000   0.6592   1.7500   0.7342   3.4510   1.0950 -1.701000 1.318000 
1 1 1   17   19   44 o   2.0310   0.6149   1.7220   0.7185   2.3400   0.9980 -0.6186000 1.230000 
1 1 1   17   19   45 o   1.9660   0.5636   2.2720   0.7904   1.6600   0.8037 0.6120000 1.127000 
1 1 1   17   19   46 o   2.2560   0.6498   1.5970   0.7013   2.9160   1.0940 -1.320000 1.300000 
1 1 1   17   19   47 o   3.3430   0.6468   2.8130   0.7391   3.8730   1.0620 -1.060000 1.294000 
1 1 1   17   19   48 o   3.1900   0.6743   3.1210   0.7932   3.2600   1.0910 -0.1390000 1.349000 
1 1 1   17   19   49 o   3.0950   0.6772   2.3210   0.8345   3.8700   1.0670 -1.549000 1.354000 
1 1 1   17   19   50 o   2.4120   0.6846   1.6800   0.7401   3.1450   1.1520 -1.465000 1.369000 
1 1 1   17   19   51 o   2.5900   0.6793   1.7180   0.7498   3.4610   1.1330 -1.743000 1.359000 
1 1 1   17   19   52 o   1.7890   0.5904   1.1440   0.5639   2.4340   1.0370 -1.291000 1.181000 
1 1 1   17   19   53 o   1.7630   0.5837   1.4080   0.6581   2.1190   0.9641 -0.7111000 1.167000 
1 1 1   17   19   54 o   2.6480   0.6954   2.0910   0.8020   3.2050   1.1360 -1.113000 1.391000 
1 1 1   17   19   55 o   2.8420   0.6807   1.8750   0.7717   3.8100   1.1210 -1.935000 1.361000 
1 1 1   17   19   56 o   3.7480   0.6165   2.5470   0.8183   4.9490   0.9222 -2.402000 1.233000 
1 1 1   17   19   57 o   2.1660   0.6346   1.3260   0.6333   3.0050   1.1000 -1.679000 1.269000 
1 1 1   17   19   58 o   1.7390   0.5743   1.3440   0.6384   2.1350   0.9549 -0.7911000 1.149000 
1 1 1   17   19   59 f   2.3810   0.6484   1.4560   0.6695   3.3060   1.1110 -1.850000 1.297000 
1 1 1   17   19   60 o   2.1910   0.5954   1.8680   0.7558   2.5150   0.9204 -0.6471000 1.191000 
1 1 1   17   19   61 o   1.8090   0.5672   1.3470   0.6291   2.2710   0.9440 -0.9241000 1.134000 
1 1 1   17   21    0 f   4.5040   1.0670   4.5040   1.0670   4.5040   1.0670 0.000000 0.000000 
1 1 1   17   21    1 o   2.0200   0.6205   1.9400   0.9003   2.1010   0.8543 -0.1604000 1.241000 
1 1 1   17   21    2 o   1.8840   0.5632   1.5320   0.7159   2.2360   0.8698 -0.7042000 1.126000 
1 1 1   17   21    3 o   2.3220   0.6671   2.1950   0.8719   2.4490   1.0100 -0.2540000 1.334000 
1 1 1   17   21    4 o   2.1850   0.6107   1.8920   0.8054   2.4790   0.9183 -0.5867000 1.221000 
1 1 1   17   21    5 o   3.0990   0.6035   2.5080   0.8908   3.6890   0.8144 -1.181000 1.207000 
1 1 1   17   21    6 o   2.0750   0.5926   1.7500   0.7744   2.3990   0.8972 -0.6491000 1.185000 
1 1 1   17   21    7 o   2.1710   0.6105   1.9260   0.8176   2.4170   0.9069 -0.4914000 1.221000 
1 1 1   17   21    8 o   3.0490   0.6486   2.3840   1.0230   3.7130   0.7979 -1.329000 1.297000 
1 1 1   17   21    9 o   2.4300   0.6719   2.3140   1.0080   2.5460   0.8891 -0.2320000 1.344000 
1 1 1   17   21   10 f   2.7770   0.7089   2.8460   1.0950   2.7080   0.9003 0.1373000 1.418000 
1 1 1   17   21   11 o   2.7400   0.7138   3.3700   1.1380   2.1100   0.8623 1.260000 1.428000 
1 1 1   17   21   12 o   1.7940   0.5642   1.8840   0.8285   1.7050   0.7661 0.1787000 1.128000 
1 1 1   17   21   13 o   3.2980   0.5784   2.3530   0.8917   4.2440   0.7369 -1.891000 1.157000 
1 1 1   17   21   14 o   2.4910   0.6179   2.6660   0.8760   2.3150   0.8717 0.3506000 1.236000 
1 1 1   17   21   15 o   1.9020   0.5655   1.5460   0.6957   2.2580   0.8917 -0.7122000 1.131000 
1 1 1   17   21   16 o   2.2570   0.6563   1.9380   0.7847   2.5770   1.0520 -0.6387000 1.313000 
1 1 1   17   21   17 o   2.4770   0.6324   2.6790   0.8144   2.2750   0.9676 0.4036000 1.265000 
1 1 1   17   21   18 o   1.8220   0.5796   1.8220   0.7668   1.8220   0.8695 0.2095000E-03 1.159000 
1 1 1   17   21   19 o   2.1440   0.6432   1.9320   0.7773   2.3560   1.0250 -0.4238000 1.286000 
1 1 1   17   21   20 o   2.0310   0.5733   1.9350   0.7627   2.1280   0.8561 -0.1934000 1.147000 
1 1 1   17   21   21 o   2.3450   0.5969   2.8140   0.8638   1.8750   0.8240 0.9390000 1.194000 
1 1 1   17   21   22 o   3.3020   0.5981   3.4360   0.7842   3.1680   0.9033 0.2675000 1.196000 
1 1 1   17   21   23 o   1.7270   0.5408   1.7710   0.7705   1.6840   0.7589 0.8680000E-01 1.082000 
1 1 1   17   21   24 o   1.6780   0.5224   1.6950   0.7264   1.6610   0.7508 0.3419000E-01 1.045000 
1 1 1   17   21   25 o   2.3750   0.5776   1.7850   0.7414   2.9640   0.8858 -1.179000 1.155000 
1 1 1   17   21   26 o   1.9240   0.5828   1.9210   0.7775   1.9260   0.8684 -0.4433000E-02 1.166000 
1 1 1   17   21   27 o   2.1240   0.6098   2.0030   0.7819   2.2450   0.9360 -0.2416000 1.220000 
1 1 1   17   21   28 o   2.0490   0.5584   2.4830   0.8155   1.6160   0.7630 0.8671000 1.117000 
1 1 1   17   21   29 o   2.6430   0.6952   1.9900   0.7695   3.2970   1.1580 -1.307000 1.390000 
1 1 1   17   21   30 o   1.9670   0.6061   1.9340   0.7727   1.9990   0.9339 -0.6450000E-01 1.212000 
1 1 1   17   21   31 o   1.7090   0.5618   1.3830   0.6461   2.0350   0.9194 -0.6523000 1.124000 
1 1 1   17   21   32 o   2.9560   0.6666   2.2400   0.7900   3.6720   1.0740 -1.432000 1.333000 
1 1 1   17   21   33 o   1.9080   0.5976   1.5870   0.7018   2.2290   0.9674 -0.6419000 1.195000 
1 1 1   17   21   34 o   2.3810   0.6721   1.9510   0.7587   2.8100   1.1100 -0.8592000 1.344000 
1 1 1   17   21   35 o   1.7420   0.5647   1.6320   0.7029   1.8530   0.8840 -0.2203000 1.129000 
1 1 1   17   21   36 o   1.9960   0.6245   1.6460   0.7137   2.3450   1.0250 -0.6984000 1.249000 
1 1 1   17   21   37 o   2.0760   0.6193   1.8050   0.7475   2.3460   0.9877 -0.5411000 1.239000 
1 1 1   17   21   38 o   2.5310   0.6519   2.3430   0.7690   2.7190   1.0530 -0.3753000 1.304000 
1 1 1   17   21   39 o   1.6050   0.5309   1.4640   0.6615   1.7460   0.8306 -0.2817000 1.062000 
1 1 1   17   21   40 o   3.1540   0.6512   2.6620   0.7713   3.6460   1.0500 -0.9844000 1.302000 
1 1 1   17   21   41 o   2.5790   0.6637   1.7610   0.7322   3.3960   1.1070 -1.635000 1.327000 
1 1 1   17   21   42 o   2.5250   0.6605   2.2170   0.7971   2.8340   1.0530 -0.6167000 1.321000 
1 1 1   17   21   43 o   3.1030   0.6413   2.1580   0.7730   4.0480   1.0230 -1.889000 1.283000 
1 1 1   17   21   44 o   2.8750   0.6940   2.5620   0.7930   3.1880   1.1390 -0.6260000 1.388000 
1 1 1   17   21   45 o   1.8800   0.5838   1.8290   0.7345   1.9310   0.9076 -0.1028000 1.168000 
1 1 1   17   21   46 o   3.4150   0.6694   2.5850   0.7717   4.2450   1.0940 -1.660000 1.339000 
1 1 1   17   21   47 o   1.8930   0.6071   1.4620   0.6606   2.3240   1.0190 -0.8626000 1.214000 
1 1 1   17   21   48 o   1.6050   0.5457   1.2720   0.6057   1.9390   0.9080 -0.6667000 1.091000 
1 1 1   17   21   49 o   2.2420   0.6363   1.8980   0.7444   2.5870   1.0320 -0.6885000 1.273000 
1 1 1   17   21   50 o   1.6910   0.5582   1.3830   0.6399   2.0000   0.9149 -0.6173000 1.116000 
1 1 1   17   21   51 o   3.2380   0.9002   3.2380   0.9002  ?   ?       ?      ? 
1 1 1   17   23    0 o   2.2670   0.8833   2.2670   0.8833   2.2670   0.8833 0.000000 0.000000 
1 1 1   17   23    1 o   2.2470   0.6010   2.9530   0.9628   1.5400   0.7195 1.413000 1.202000 
1 1 1   17   23    2 o   3.0050   0.6708   3.4470   1.0050   2.5640   0.8888 0.8830000 1.342000 
1 1 1   17   23    3 o   1.9370   0.6215   1.7170   0.7668   2.1580   0.9784 -0.4413000 1.243000 
1 1 1   17   23    4 o   2.8600   0.5908   3.7810   0.7741   1.9390   0.8926 1.843000 1.182000 
1 1 1   17   23    5 o   2.2650   0.6163   2.3380   0.8669   2.1920   0.8764 0.1457000 1.233000 
1 1 1   17   23    6 o   2.1980   0.5960   2.5360   0.8806   1.8590   0.8032 0.6770000 1.192000 
1 1 1   17   23    7 o   2.1320   0.6046   1.9360   0.8213   2.3290   0.8876 -0.3933000 1.209000 
1 1 1   17   23    8 o   2.1160   0.5995   2.0180   0.8325   2.2130   0.8628 -0.1950000 1.199000 
1 1 1   17   23    9 o   2.5250   0.6116   2.8830   0.8768   2.1680   0.8528 0.7146000 1.223000 
1 1 1   17   23   10 o   1.6840   0.5327   1.4430   0.6877   1.9240   0.8137 -0.4804000 1.065000 
1 1 1   17   23   11 o   2.5140   0.6430   2.9570   0.9775   2.0720   0.8355 0.8849000 1.286000 
1 1 1   17   23   12 o   1.9780   0.5561   2.4570   0.8571   1.4990   0.7087 0.9585000 1.112000 
1 1 1   17   23   13 o   2.5270   0.6037   2.2870   0.8603   2.7670   0.8473 -0.4799000 1.207000 
1 1 1   17   23   14 o   1.7220   0.5286   1.8260   0.7677   1.6190   0.7269 0.2070000 1.057000 
1 1 1   17   23   15 o   2.0220   0.5723   1.6840   0.7301   2.3590   0.8814 -0.6754000 1.145000 
1 1 1   17   23   16 o   2.9040   0.5748   3.1050   0.7465   2.7040   0.8743 0.4006000 1.150000 
1 1 1   17   23   17 o   1.8360   0.5622   1.9300   0.7619   1.7410   0.8268 0.1896000 1.124000 
1 1 1   17   23   18 o   1.6420   0.5486   1.3080   0.6254   1.9760   0.9014 -0.6684000 1.097000 
1 1 1   17   23   19 o   2.8240   0.6422   1.9130   0.7807   3.7350   1.0200 -1.822000 1.284000 
1 1 1   17   23   20 o   2.2870   0.5525   2.8800   0.7967   1.6940   0.7655 1.185000 1.105000 
1 1 1   17   23   21 o   1.7600   0.5327   1.8580   0.7529   1.6620   0.7538 0.1955000 1.065000 
1 1 1   17   23   22 o   1.6580   0.5178   1.4170   0.6579   1.9000   0.7997 -0.4825000 1.036000 
1 1 1   17   23   23 o   2.2330   0.5601   2.6010   0.7912   1.8650   0.7931 0.7360000 1.120000 
1 1 1   17   23   24 o   1.7520   0.5368   1.4210   0.6614   2.0820   0.8456 -0.6602000 1.074000 
1 1 1   17   23   25 o   1.9340   0.5699   2.5050   0.9331   1.3640   0.6547 1.141000 1.140000 
1 1 1   17   23   26 o   2.4920   0.6394   2.4570   0.9351   2.5270   0.8724 -0.6995000E-01 1.279000 
1 1 1   17   23   27 f   3.2600   0.6940   2.8870   0.9520   3.6320   1.0100 -0.7446000 1.388000 
1 1 1   17   23   28 o   2.3660   0.6776   2.4990   0.9448   2.2330   0.9716 0.2660000 1.355000 
1 1 1   17   23   29 o   2.0080   0.6183   2.0590   0.8672   1.9580   0.8814 0.1012000 1.237000 
1 1 1   17   23   30 o   1.9960   0.6226   1.8130   0.8240   2.1790   0.9336 -0.3665000 1.245000 
1 1 1   17   23   31 o   2.4080   0.6330   1.6450   0.7167   3.1710   1.0430 -1.526000 1.266000 
1 1 1   17   23   32 o   1.9420   0.6049   1.5110   0.6837   2.3730   0.9982 -0.8621000 1.210000 
1 1 1   17   23   33 o   2.4860   0.6617   2.1060   0.7757   2.8660   1.0720 -0.7599000 1.323000 
1 1 1   17   23   34 o   2.3480   0.6326   1.4230   0.6562   3.2730   1.0820 -1.850000 1.265000 
1 1 1   17   23   35 o   2.1620   0.6148   1.4860   0.6782   2.8390   1.0260 -1.353000 1.230000 
1 1 1   17   23   36 o   2.4390   0.8194   2.4390   0.8194  ?   ?       ?      ? 
1 1 1   18    0    0 f   8.6330   0.3057   8.6330   0.3057   8.6330   0.3057 0.000000 0.000000 
1 1 1   18    0    1 o   3.2020   0.6370   3.2020   0.6370   3.2020   0.6370 0.000000 0.000000 
1 1 1   18    0    2 o   10.250   0.2240   10.250   0.2240   10.250   0.2240 0.000000 0.000000 
1 1 1   18    0    3 o   1.8910   0.5955   1.8910   0.5955   1.8910   0.5955 0.000000 0.000000 
1 1 1   18    0    4 o   10.560   0.1745   10.560   0.1745   10.560   0.1745 0.000000 0.000000 
1 1 1   18    0    5 o   4.5410   0.2875   4.5410   0.2875   4.5410   0.2875 0.000000 0.000000 
1 1 1   18    0    6 o   1.5670   0.6078   1.5670   0.6078   1.5670   0.6078 0.000000 0.000000 
1 1 1   18    0    7 o   8.5690   0.2132   8.5690   0.2132   8.5690   0.2132 0.000000 0.000000 
1 1 1   18    0    8 o   2.8260   0.5094   2.8260   0.5094   2.8260   0.5094 0.000000 0.000000 
1 1 1   18    0    9 f   1.3280   0.5546   1.3280   0.5546   1.3280   0.5546 0.000000 0.000000 
1 1 1   18    0   10 f   3.1140   0.4212   3.1140   0.4212   3.1140   0.4212 0.000000 0.000000 
1 1 1   18    0   11 o   5.8440   0.2957   5.8440   0.2957   5.8440   0.2957 0.000000 0.000000 
1 1 1   18    0   12 o   8.0550   0.1966   8.0550   0.1966   8.0550   0.1966 0.000000 0.000000 
1 1 1   18    0   13 o   11.120   0.1739   11.120   0.1739   11.120   0.1739 0.000000 0.000000 
1 1 1   18    0   14 o   4.4570   0.2975   4.4570   0.2975   4.4570   0.2975 0.000000 0.000000 
1 1 1   18    0   15 o   9.3220   0.1885   9.3220   0.1885   9.3220   0.1885 0.000000 0.000000 
1 1 1   18    0   16 o   1.0690   0.4912   1.0690   0.4912   1.0690   0.4912 0.000000 0.000000 
1 1 1   18    0   17 o   5.9770   0.2409   5.9770   0.2409   5.9770   0.2409 0.000000 0.000000 
1 1 1   18    0   18 o   4.3140   0.3227   4.3140   0.3227   4.3140   0.3227 0.000000 0.000000 
1 1 1   18    0   19 o   4.5920   0.3079   4.5920   0.3079   4.5920   0.3079 0.000000 0.000000 
1 1 1   18    0   20 o   5.8670   0.2535   5.8670   0.2535   5.8670   0.2535 0.000000 0.000000 
1 1 1   18    0   21 o   1.2370   0.5413   1.2370   0.5413   1.2370   0.5413 0.000000 0.000000 
1 1 1   18    0   22 o   1.3970   0.5706   1.3970   0.5706   1.3970   0.5706 0.000000 0.000000 
1 1 1   18    0   23 o   5.6870   0.2593   5.6870   0.2593   5.6870   0.2593 0.000000 0.000000 
1 1 1   18    0   24 o   6.5800   0.2334   6.5800   0.2334   6.5800   0.2334 0.000000 0.000000 
1 1 1   18    0   25 o   2.0040   0.6223   2.0040   0.6223   2.0040   0.6223 0.000000 0.000000 
1 1 1   18    0   26 o   5.3150   0.2887   5.3150   0.2887   5.3150   0.2887 0.000000 0.000000 
1 1 1   18    0   27 o   7.0190   0.2357   7.0190   0.2357   7.0190   0.2357 0.000000 0.000000 
1 1 1   18    0   28 o   6.5230   0.2468   6.5230   0.2468   6.5230   0.2468 0.000000 0.000000 
1 1 1   18    0   29 o   9.3100   0.2534   9.3100   0.2534   9.3100   0.2534 0.000000 0.000000 
1 1 1   18    0   30 o   5.7210   0.3469   5.7210   0.3469   5.7210   0.3469 0.000000 0.000000 
1 1 1   18    0   31 o   2.4230   0.9671   2.4230   0.9671   2.4230   0.9671 0.000000 0.000000 
1 1 1   18    0   32 o   4.8260   0.4977   4.8260   0.4977   4.8260   0.4977 0.000000 0.000000 
1 1 1   18    0   33 o   10.490   0.2825   10.490   0.2825   10.490   0.2825 0.000000 0.000000 
1 1 1   18    0   34 o   7.1070   0.3605   7.1070   0.3605   7.1070   0.3605 0.000000 0.000000 
1 1 1   18    0   35 o   6.7950   0.4663   6.7950   0.4663   6.7950   0.4663 0.000000 0.000000 
1 1 1   18    0   36 o   2.7410   0.8069   2.7410   0.8069   2.7410   0.8069 0.000000 0.000000 
1 1 1   18    0   37 o   8.6020   0.3721   8.6020   0.3721   8.6020   0.3721 0.000000 0.000000 
1 1 1   18    0   38 o   3.8420   0.5618   3.8420   0.5618   3.8420   0.5618 0.000000 0.000000 
1 1 1   18    0   39 o   1.7100   0.7143   1.7100   0.7143   1.7100   0.7143 0.000000 0.000000 
1 1 1   18    0   40 o   3.7190   0.5781   3.7190   0.5781   3.7190   0.5781 0.000000 0.000000 
1 1 1   18    0   41 o   1.6720   0.7130   1.6720   0.7130   1.6720   0.7130 0.000000 0.000000 
1 1 1   18    0   42 o   6.7590   0.3401   6.7590   0.3401   6.7590   0.3401 0.000000 0.000000 
1 1 1   18    0   43 o   1.7250   0.7193   1.7250   0.7193   1.7250   0.7193 0.000000 0.000000 
1 1 1   18    0   44 o   7.3870   0.3181   7.3870   0.3181   7.3870   0.3181 0.000000 0.000000 
1 1 1   18    0   45 o   2.5850   0.7529   2.5850   0.7529   2.5850   0.7529 0.000000 0.000000 
1 1 1   18    0   46 o   1.0800   0.5312   1.0800   0.5312   1.0800   0.5312 0.000000 0.000000 
1 1 1   18    0   47 o   3.7970   0.5696   3.7970   0.5696   3.7970   0.5696 0.000000 0.000000 
1 1 1   18    0   48 o   1.9480   0.7425   1.9480   0.7425   1.9480   0.7425 0.000000 0.000000 
1 1 1   18    0   49 o   8.3480   0.2833   8.3480   0.2833   8.3480   0.2833 0.000000 0.000000 
1 1 1   18    0   50 o   5.4560   0.3827   5.4560   0.3827   5.4560   0.3827 0.000000 0.000000 
1 1 1   18    0   51 o   1.4030   0.6361   1.4030   0.6361   1.4030   0.6361 0.000000 0.000000 
1 1 1   18    0   52 o   1.4980   0.6577   1.4980   0.6577   1.4980   0.6577 0.000000 0.000000 
1 1 1   18    0   53 o   1.3470   0.6147   1.3470   0.6147   1.3470   0.6147 0.000000 0.000000 
1 1 1   18    0   54 o   2.6270   0.6823   2.6270   0.6823   2.6270   0.6823 0.000000 0.000000 
1 1 1   18    0   55 o   1.5010   0.6439   1.5010   0.6439   1.5010   0.6439 0.000000 0.000000 
1 1 1   18    0   56 o   8.4940   0.2779   8.4940   0.2779   8.4940   0.2779 0.000000 0.000000 
1 1 1   18    0   57 o   1.9450   0.7340   1.9450   0.7340   1.9450   0.7340 0.000000 0.000000 
1 1 1   18    0   58 o   10.920   0.2190   10.920   0.2190   10.920   0.2190 0.000000 0.000000 
1 1 1   18    0   59 o   2.4820   0.6776   2.4820   0.6776   2.4820   0.6776 0.000000 0.000000 
1 1 1   18    0   60 o   1.8730   0.7212   1.8730   0.7212   1.8730   0.7212 0.000000 0.000000 
1 1 1   18    0   61 o   1.3360   0.6131   1.3360   0.6131   1.3360   0.6131 0.000000 0.000000 
1 1 1   18    0   62 o   2.5840   0.7141   2.5840   0.7141   2.5840   0.7141 0.000000 0.000000 
1 1 1   18    0   63 o   1.6160   0.6700   1.6160   0.6700   1.6160   0.6700 0.000000 0.000000 
1 1 1   18    0   64 o   1.2950   0.5685   1.2950   0.5685   1.2950   0.5685 0.000000 0.000000 
1 1 1   18    0   65 o   5.1200   0.2831   5.1200   0.2831   5.1200   0.2831 0.000000 0.000000 
1 1 1   18    0   66 o   2.2240   0.6188   2.2240   0.6188   2.2240   0.6188 0.000000 0.000000 
1 1 1   18    0   67 o   2.1580   0.7467   2.1580   0.7467   2.1580   0.7467 0.000000 0.000000 
1 1 1   18    0   68 o   6.1340   0.5438   6.1340   0.5438   6.1340   0.5438 0.000000 0.000000 
1 1 1   18    0   69 o   3.2540   0.5801   3.2540   0.5801   3.2540   0.5801 0.000000 0.000000 
1 1 1   18    0   70 o   1.1330   0.5238   1.1330   0.5238   1.1330   0.5238 0.000000 0.000000 
1 1 1   18    0   71 o   2.0890   0.6292   2.0890   0.6292   2.0890   0.6292 0.000000 0.000000 
1 1 1   18    0   72 f   1.6840   0.6316   1.6840   0.6316   1.6840   0.6316 0.000000 0.000000 
1 1 1   18    0   73 o   3.6770   0.4298   3.6770   0.4298   3.6770   0.4298 0.000000 0.000000 
1 1 1   18    0   74 o   1.7800   0.6392   1.7800   0.6392   1.7800   0.6392 0.000000 0.000000 
1 1 1   18    0   75 o   2.9940   0.5162   2.9940   0.5162   2.9940   0.5162 0.000000 0.000000 
1 1 1   18    0   76 o   3.7360   0.4157   3.7360   0.4157   3.7360   0.4157 0.000000 0.000000 
1 1 1   18    0   77 o   2.1270   0.6363   2.1270   0.6363   2.1270   0.6363 0.000000 0.000000 
1 1 1   18    0   78 o   1.4290   0.6008   1.4290   0.6008   1.4290   0.6008 0.000000 0.000000 
1 1 1   18    0   79 o   1.7650   0.6408   1.7650   0.6408   1.7650   0.6408 0.000000 0.000000 
1 1 1   18    0   80 o   1.3040   0.5748   1.3040   0.5748   1.3040   0.5748 0.000000 0.000000 
1 1 1   18    0   81 o   1.7550   0.6733   1.7550   0.6733   1.7550   0.6733 0.000000 0.000000 
1 1 1   18    0   82 o   2.1250   0.6726   2.1250   0.6726   2.1250   0.6726 0.000000 0.000000 
1 1 1   18    0   83 o   1.2220   0.5540   1.2220   0.5540   1.2220   0.5540 0.000000 0.000000 
1 1 1   18    0   84 o   1.0360   0.4978   1.0360   0.4978   1.0360   0.4978 0.000000 0.000000 
1 1 1   18    0   85 o   1.3730   0.5951   1.3730   0.5951   1.3730   0.5951 0.000000 0.000000 
1 1 1   18    0   86 o   1.8700   0.6707   1.8700   0.6707   1.8700   0.6707 0.000000 0.000000 
1 1 1   18    0   87 o   2.2800   0.6602   2.2800   0.6602   2.2800   0.6602 0.000000 0.000000 
1 1 1   18    0   88 o   1.6080   0.6405   1.6080   0.6405   1.6080   0.6405 0.000000 0.000000 
1 1 1   18    0   89 o   1.4430   0.6109   1.4430   0.6109   1.4430   0.6109 0.000000 0.000000 
1 1 1   18    0   90 o   1.9320   0.6649   1.9320   0.6649   1.9320   0.6649 0.000000 0.000000 
1 1 1   18    0   91 o   1.6990   0.6532   1.6990   0.6532   1.6990   0.6532 0.000000 0.000000 
1 1 1   18    0   92 o   1.6240   0.7376   1.6240   0.7376   1.6240   0.7376 0.000000 0.000000 
1 1 1   18    2    0 o   0.9642   0.4587   0.9642   0.4587   0.9642   0.4587 0.000000 0.000000 
1 1 1   18    2    1 o   3.0110   0.3094   2.6950   0.4852   3.3260   0.3841 -0.6313000 0.6189000 
1 1 1   18    2    2 o   8.1290   0.1534   7.9710   0.2382   8.2870   0.1933 -0.3164000 0.3068000 
1 1 1   18    2    3 o   2.2140   0.4490   1.7500   0.7619   2.6770   0.4751 -0.9269000 0.8979000 
1 1 1   18    2    4 o   9.9860   0.1978   10.360   0.3513   9.6100   0.1820 0.7520000 0.3956000 
1 1 1   18    2    5 o   3.1360   0.3520   3.3270   0.5573   2.9460   0.4301 0.3810000 0.7039000 
1 1 1   18    2    6 o   2.4190   0.3695   1.9750   0.5985   2.8630   0.4336 -0.8877000 0.7391000 
1 1 1   18    2    7 o   4.5760   0.2067   4.3910   0.3088   4.7610   0.2747 -0.3701000 0.4133000 
1 1 1   18    2    8 o   4.6770   0.2150   4.4110   0.3127   4.9440   0.2951 -0.5328000 0.4299000 
1 1 1   18    2    9 o   2.4670   0.3912   2.4880   0.5500   2.4450   0.5565 0.4284000E-01 0.7824000 
1 1 1   18    2   10 o   9.2150   0.1327   9.1570   0.1979   9.2740   0.1769 -0.1174000 0.2655000 
1 1 1   18    2   11 o   4.0750   0.2522   4.5910   0.3616   3.5580   0.3517 1.033000 0.5044000 
1 1 1   18    2   12 o   6.0990   0.1855   6.0040   0.3018   6.1940   0.2158 -0.1908000 0.3710000 
1 1 1   18    2   13 o   4.8900   0.2198   4.9910   0.3480   4.7890   0.2685 0.2024000 0.4395000 
1 1 1   18    2   14 o   11.490   0.1388   11.680   0.2196   11.310   0.1696 0.3702000 0.2775000 
1 1 1   18    2   15 o   5.9690   0.1832   5.6690   0.2931   6.2700   0.2199 -0.6013000 0.3664000 
1 1 1   18    2   16 o   1.6230   0.4264   1.7930   0.6500   1.4530   0.5522 0.3394000 0.8529000 
1 1 1   18    2   17 o   9.1530   0.1379   9.3690   0.2118   8.9380   0.1765 0.4313000 0.2757000 
1 1 1   18    2   18 o   5.4960   0.1914   5.3830   0.3112   5.6100   0.2230 -0.2268000 0.3829000 
1 1 1   18    2   19 o   1.6780   0.4222   1.6250   0.6297   1.7320   0.5627 -0.1078000 0.8445000 
1 1 1   18    2   20 o   2.2200   0.4577   2.7140   0.7224   1.7270   0.5623 0.9877000 0.9154000 
1 1 1   18    2   21 o   9.6530   0.1597   9.6220   0.2722   9.6840   0.1671 -0.6187000E-01 0.3193000 
1 1 1   18    2   22 o   2.6290   0.4125   3.5170   0.6077   1.7400   0.5579 1.777000 0.8250000 
1 1 1   18    2   23 f   5.5520   0.2753   5.1800   0.4240   5.9240   0.3513 -0.7442000 0.5507000 
1 1 1   18    2   24 o   1.9890   0.4796   1.4020   0.6386   2.5760   0.7156 -1.175000 0.9591000 
1 1 1   18    2   25 o   2.2620   0.5231   2.1810   0.7569   2.3420   0.7222 -0.1618000 1.046000 
1 1 1   18    2   26 o   3.1350   0.3782   3.1340   0.6709   3.1360   0.3493 -0.1837000E-02 0.7564000 
1 1 1   18    2   27 o   5.1480   0.2747   4.4620   0.5014   5.8340   0.2244 -1.372000 0.5494000 
1 1 1   18    2   28 o   2.9770   0.4389   2.4880   0.8098   3.4660   0.3387 -0.9789000 0.8778000 
1 1 1   18    2   29 o   7.9620   0.1898   7.8930   0.3295   8.0310   0.1886 -0.1389000 0.3797000 
1 1 1   18    2   30 o   5.4330   0.3865   5.5520   0.7420   5.3140   0.2169 0.2382000 0.7731000 
1 1 1   18    2   31 o   2.4840   0.5723   2.6420   1.0380   2.3260   0.4820 0.3161000 1.145000 
1 1 1   18    2   32 o   6.0160   0.3787  ?   ?    6.0160   0.3787      ?      ? 
1 1 1   18    2   33 f   4.6550   0.4293   4.4750   0.7261   4.8350   0.4582 -0.3605000 0.8586000 
1 1 1   18    2   34 o   3.7340   0.3293   3.8250   0.5934   3.6430   0.2855 0.1819000 0.6585000 
1 1 1   18    2   35 o   5.4180   0.2436   5.4760   0.4416   5.3590   0.2059 0.1166000 0.4873000 
1 1 1   18    2   36 o   7.3470   0.1823   7.6530   0.3221   7.0410   0.1710 0.6117000 0.3646000 
1 1 1   18    2   37 o   1.4730   0.4486   1.8220   0.7627   1.1240   0.4725 0.6976000 0.8972000 
1 1 1   18    2   38 o   1.9250   0.4654   2.1790   0.7916   1.6700   0.4896 0.5092000 0.9308000 
1 1 1   18    2   39 o   5.9230   0.2529   6.0640   0.4743   5.7810   0.1758 0.2835000 0.5058000 
1 1 1   18    2   40 o   3.6430   0.3793   3.2430   0.7259   4.0440   0.2204 -0.8007000 0.7586000 
1 1 1   18    2   41 o   3.0620   0.4119   2.7180   0.7837   3.4070   0.2539 -0.6885000 0.8238000 
1 1 1   18    2   42 o   4.2020   0.3712   3.7070   0.7187   4.6970   0.1857 -0.9905000 0.7423000 
1 1 1   18    2   43 o   4.4010   0.3277   4.3900   0.6277   4.4110   0.1885 -0.2161000E-01 0.6554000 
1 1 1   18    2   44 o   5.0280   0.3102   4.7440   0.6007   5.3110   0.1550 -0.5670000 0.6204000 
1 1 1   18    2   45 o   2.7570   0.4432   2.9640   0.8387   2.5510   0.2868 0.4128000 0.8863000 
1 1 1   18    2   46 o   1.6500   0.4651   1.9670   0.8209   1.3330   0.4373 0.6339000 0.9301000 
1 1 1   18    2   47 o   4.0400   0.3483   4.1480   0.6745   3.9320   0.1742 0.2159000 0.6966000 
1 1 1   18    2   48 o   5.4250   0.3024   5.5260   0.5768   5.3240   0.1821 0.2021000 0.6048000 
1 1 1   18    2   49 o   3.6840   0.3965   3.4020   0.7707   3.9660   0.1865 -0.5637000 0.7929000 
1 1 1   18    2   50 o   10.340   0.1675   10.390   0.2978   10.290   0.1533 0.1013000 0.3350000 
1 1 1   18    2   51 o   8.1720   0.1897   8.0400   0.3422   8.3030   0.1636 -0.2633000 0.3793000 
1 1 1   18    2   52 o   5.2660   0.2548   5.3830   0.4634   5.1480   0.2119 0.2353000 0.5095000 
1 1 1   18    2   53 o   5.5750   0.2361   5.6930   0.4294   5.4560   0.1962 0.2374000 0.4721000 
1 1 1   18    2   54 o   1.3240   0.4173   1.4670   0.6718   1.1810   0.4953 0.2856000 0.8346000 
1 1 1   18    2   55 o   3.8690   0.3623   3.5020   0.6683   4.2360   0.2804 -0.7345000 0.7247000 
1 1 1   18    2   56 o   2.5150   0.4808   2.1960   0.8682   2.8340   0.4134 -0.6377000 0.9616000 
1 1 1   18    2   57 o   2.4100   0.5094   2.4640   0.9070   2.3570   0.4641 0.1064000 1.019000 
1 1 1   18    2   58 o   4.7290   0.2939   4.8000   0.5358   4.6590   0.2418 0.1412000 0.5879000 
1 1 1   18    2   59 o   2.5190   0.4645   2.0960   0.8474   2.9430   0.3804 -0.8475000 0.9289000 
1 1 1   18    2   60 o   5.5910   0.2799   5.5190   0.5118   5.6620   0.2265 -0.1424000 0.5597000 
1 1 1   18    2   61 o   3.0250   0.4754   2.9010   0.8618   3.1480   0.4018 -0.2464000 0.9509000 
1 1 1   18    2   62 o   5.4450   0.2590   5.4440   0.4571   5.4460   0.2437 -0.1182000E-02 0.5180000 
1 1 1   18    2   63 o   1.6240   0.4804   2.2390   0.8418   1.0090   0.4630 1.231000 0.9607000 
1 1 1   18    2   64 o   3.6280   0.3393   3.8930   0.5864   3.3630   0.3413 0.5298000 0.6785000 
1 1 1   18    2   65 o   1.3660   0.3946   1.4310   0.5818   1.3010   0.5332 0.1300000 0.7892000 
1 1 1   18    2   66 o   1.5770   0.4195   1.5580   0.6133   1.5960   0.5725 -0.3726000E-01 0.8390000 
1 1 1   18    2   67 o   1.7200   0.4315   1.9230   0.6512   1.5170   0.5662 0.4056000 0.8629000 
1 1 1   18    2   68 o   2.6100   0.3703   1.8870   0.6480   3.3330   0.3587 -1.446000 0.7407000 
1 1 1   18    2   69 o   4.3800   0.3039   4.3050   0.5398   4.4560   0.2794 -0.1516000 0.6079000 
1 1 1   18    2   70 o   3.7000   0.2755   3.3770   0.4400   4.0220   0.3315 -0.6448000 0.5509000 
1 1 1   18    2   71 o   1.3160   0.3892   1.6240   0.6185   1.0080   0.4725 0.6158000 0.7783000 
1 1 1   18    2   72 o   2.4890   0.4540   2.4710   0.7594   2.5070   0.4977 -0.3523000E-01 0.9080000 
1 1 1   18    2   73 o   1.4220   0.4289   1.4530   0.6481   1.3910   0.5619 0.6272000E-01 0.8577000 
1 1 1   18    2   74 o   2.1230   0.4161   1.8570   0.6397   2.3890   0.5322 -0.5324000 0.8321000 
1 1 1   18    2   75 o   2.6780   0.3767   2.6060   0.5699   2.7490   0.4928 -0.1431000 0.7534000 
1 1 1   18    2   76 o   1.3790   0.5681  ?   ?    1.3790   0.5681      ?      ? 
1 1 1   18    2   77 o   2.2320   0.4961   2.1740   0.6419   2.2900   0.7566 -0.1160000 0.9922000 
1 1 1   18    2   78 o   1.8260   0.4832   1.9430   0.6469   1.7090   0.7179 0.2346000 0.9664000 
1 1 1   18    2   79 o   1.8300   0.4165   1.4370   0.6073   2.2240   0.5702 -0.7878000 0.8330000 
1 1 1   18    2   80 o   1.9620   0.4354   1.6820   0.6448   2.2410   0.5852 -0.5586000 0.8708000 
1 1 1   18    2   81 o   1.4690   0.4199   1.8800   0.6766   1.0570   0.4976 0.8228000 0.8399000 
1 1 1   18    2   82 o   1.9600   0.4408   1.5800   0.6472   2.3390   0.5987 -0.7582000 0.8816000 
1 1 1   18    2   83 o   1.3510   0.4058   1.6520   0.6435   1.0500   0.4945 0.6016000 0.8116000 
1 1 1   18    2   84 o   1.3280   0.4086   1.4380   0.6087   1.2180   0.5454 0.2199000 0.8173000 
1 1 1   18    2   85 o   1.6300   0.4485   1.5480   0.6386   1.7110   0.6300 -0.1629000 0.8970000 
1 1 1   18    2   86 o   1.4620   0.4437   1.4130   0.6137   1.5120   0.6409 -0.9907000E-01 0.8874000 
1 1 1   18    2   87 o   2.3810   0.4565   1.7690   0.6567   2.9920   0.6343 -1.223000 0.9130000 
1 1 1   18    2   88 o   2.5100   0.4241   1.7570   0.6548   3.2620   0.5391 -1.505000 0.8482000 
1 1 1   18    2   89 o   1.3940   0.4230   1.4100   0.6081   1.3780   0.5882 0.3173000E-01 0.8460000 
1 1 1   18    2   90 o   1.8550   0.4598   1.6310   0.6560   2.0780   0.6444 -0.4469000 0.9195000 
1 1 1   18    2   91 o   1.4400   0.4348   1.5770   0.6508   1.3020   0.5767 0.2758000 0.8696000 
1 1 1   18    4    0 o   1.8850   0.6121   1.8850   0.6121   1.8850   0.6121 0.000000 0.000000 
1 1 1   18    4    1 o   7.6790   0.1499   7.9280   0.2099   7.4290   0.2140 0.4994000 0.2998000 
1 1 1   18    4    2 o   4.8530   0.2094   4.8280   0.2975   4.8780   0.2948 -0.5003000E-01 0.4188000 
1 1 1   18    4    3 o   4.3200   0.2237   4.5420   0.2983   4.0970   0.3335 0.4449000 0.4475000 
1 1 1   18    4    4 o   4.4850   0.2519   4.7100   0.3841   4.2610   0.3258 0.4487000 0.5037000 
1 1 1   18    4    5 o   1.7300   0.4423   1.6660   0.6504   1.7940   0.5997 -0.1283000 0.8847000 
1 1 1   18    4    6 o   3.1010   0.3087   2.9890   0.4735   3.2120   0.3961 -0.2227000 0.6173000 
1 1 1   18    4    7 o   1.6070   0.4112   1.7830   0.5917   1.4300   0.5713 0.3528000 0.8224000 
1 1 1   18    4    8 o   5.6690   0.2124   5.9570   0.2826   5.3820   0.3172 0.5755000 0.4249000 
1 1 1   18    4    9 o   2.0780   0.4558   2.2270   0.6348   1.9280   0.6544 0.2993000 0.9117000 
1 1 1   18    4   10 o   1.7570   0.4354   2.1730   0.6465   1.3420   0.5834 0.8304000 0.8708000 
1 1 1   18    4   11 o   3.8760   0.2887   3.5620   0.4796   4.1900   0.3214 -0.6282000 0.5773000 
1 1 1   18    4   12 o   5.1420   0.2156   4.8640   0.3435   5.4200   0.2605 -0.5562000 0.4311000 
1 1 1   18    4   13 o   6.8950   0.1703   7.1230   0.2616   6.6680   0.2182 0.4558000 0.3407000 
1 1 1   18    4   14 o   2.1680   0.4243   1.8370   0.6668   2.5000   0.5249 -0.6634000 0.8486000 
1 1 1   18    4   15 o   3.4640   0.2939   3.6620   0.4453   3.2660   0.3839 0.3958000 0.5879000 
1 1 1   18    4   16 o   5.9450   0.1909   6.2630   0.2967   5.6260   0.2403 0.6371000 0.3818000 
1 1 1   18    4   17 o   3.3980   0.4343   3.0750   0.7949   3.7210   0.3502 -0.6467000 0.8687000 
1 1 1   18    4   18 o   4.5570   0.3212   4.5200   0.5775   4.5940   0.2816 -0.7388000E-01 0.6425000 
1 1 1   18    4   19 o   1.9110   0.4785   1.9500   0.7669   1.8730   0.5725 0.7708000E-01 0.9570000 
1 1 1   18    4   20 o   1.7130   0.4783   1.7840   0.6708   1.6410   0.6821 0.1427000 0.9566000 
1 1 1   18    4   21 o   7.9740   0.2367   7.8730   0.3884   8.0750   0.2707 -0.2021000 0.4734000 
1 1 1   18    4   22 f   3.7900   0.4491   4.0170   0.7044   3.5640   0.5574 0.4527000 0.8983000 
1 1 1   18    4   23 o   4.8220   0.3249   4.8630   0.5987   4.7820   0.2524 0.8177000E-01 0.6498000 
1 1 1   18    4   24 o   1.9450   0.5071   1.9580   0.8206   1.9320   0.5959 0.2682000E-01 1.014000 
1 1 1   18    4   25 o   3.6600   0.4616   3.2510   0.8669   4.0680   0.3174 -0.8168000 0.9232000 
1 1 1   18    4   26 o   2.9030   0.4969   2.6560   0.9199   3.1500   0.3759 -0.4936000 0.9938000 
1 1 1   18    4   27 o   1.9520   0.5131   2.3330   0.8601   1.5710   0.5598 0.7614000 1.026000 
1 1 1   18    4   28 o   2.4000   0.5703   2.2600   0.8554   2.5390   0.7545 -0.2787000 1.141000 
1 1 1   18    4   29 o   5.6990   0.3251   5.8310   0.5075   5.5660   0.4065 0.2647000 0.6502000 
1 1 1   18    4   30 o   5.6990   0.2212  ?   ?    5.6990   0.2212      ?      ? 
1 1 1   18    4   31 o   6.6210   0.4282   6.5550   0.8335   6.6880   0.1967 -0.1328000 0.8564000 
1 1 1   18    4   32 o   7.6100   0.2139   7.9630   0.3883   7.2570   0.1796 0.7058000 0.4278000 
1 1 1   18    4   33 o   4.0110   0.3492   3.9270   0.6388   4.0960   0.2820 -0.1689000 0.6983000 
1 1 1   18    4   34 o   1.5630   0.4698   2.0090   0.7985   1.1170   0.4950 0.8918000 0.9395000 
1 1 1   18    4   35 o   3.1660   0.4509   2.9410   0.7597   3.3900   0.4859 -0.4486000 0.9018000 
1 1 1   18    4   36 o   6.3800   0.3559   6.5590   0.3812   6.2010   0.6010 0.3586000 0.7117000 
1 1 1   18    4   37 o   4.1260   0.4048   4.4610   0.5369   3.7910   0.6060 0.6703000 0.8097000 
1 1 1   18    4   38 o   1.9120   0.5513   2.0080   0.8061   1.8160   0.7523 0.1926000 1.103000 
1 1 1   18    4   39 o   2.0840   0.5666   2.3370   0.8427   1.8310   0.7577 0.5055000 1.133000 
1 1 1   18    4   40 o   3.9860   0.4573   3.5390   0.7184   4.4320   0.5660 -0.8930000 0.9145000 
1 1 1   18    4   41 o   2.6370   0.5597   2.3090   0.8043   2.9640   0.7786 -0.6552000 1.119000 
1 1 1   18    4   42 o   1.7320   0.5235   2.0840   0.8215   1.3810   0.6491 0.7027000 1.047000 
1 1 1   18    4   43 o   3.6730   0.4813   3.0800   0.7658   4.2650   0.5831 -1.185000 0.9625000 
1 1 1   18    4   44 o   2.2370   0.5619   1.8330   0.7754   2.6410   0.8134 -0.8080000 1.124000 
1 1 1   18    4   45 o   2.5790   0.5523   3.2730   0.7771   1.8860   0.7852 1.387000 1.105000 
1 1 1   18    4   46 o   3.4050   0.5182   2.9860   0.8042   3.8240   0.6536 -0.8378000 1.036000 
1 1 1   18    4   47 o   6.5630   0.2918   6.4660   0.4217   6.6610   0.4035 -0.1946000 0.5836000 
1 1 1   18    4   48 o   10.210   0.2124   10.580   0.2896   9.8350   0.3107 0.7432000 0.4247000 
1 1 1   18    4   49 o   5.5840   0.3467   6.1520   0.4518   5.0160   0.5260 1.137000 0.6933000 
1 1 1   18    4   50 o   7.4250   0.2684   7.8630   0.3545   6.9870   0.4030 0.8760000 0.5368000 
1 1 1   18    4   51 o   5.1900   0.3657   5.0120   0.5284   5.3680   0.5056 -0.3554000 0.7313000 
1 1 1   18    4   52 o   1.5890   0.5100   1.5630   0.7091   1.6150   0.7333 -0.5150000E-01 1.020000 
1 1 1   18    4   53 o   2.2410   0.6356   1.6830   0.7556   2.7980   1.0220 -1.114000 1.271000 
1 1 1   18    4   54 o   5.2270   0.4954   5.1480   0.5124   5.3060   0.8480 -0.1585000 0.9907000 
1 1 1   18    4   55 o   1.8360   0.5521   2.1120   0.8318   1.5600   0.7261 0.5520000 1.104000 
1 1 1   18    4   56 o   4.4160   0.5200   4.8560   0.7229   3.9760   0.7477 0.8801000 1.040000 
1 1 1   18    4   57 o   2.1260   0.6706   2.2160   1.0010   2.0350   0.8927 0.1810000 1.341000 
1 1 1   18    4   58 o   2.1970   0.6095   2.2250   0.8881   2.1690   0.8351 0.5548000E-01 1.219000 
1 1 1   18    4   59 o   2.1140   0.5835   2.7120   0.9340   1.5160   0.6997 1.196000 1.167000 
1 1 1   18    4   60 o   3.9900   0.6205   4.8600   0.6902   3.1190   1.0310 1.741000 1.241000 
1 1 1   18    4   61 o   2.1750   0.6355   1.9620   0.8124   2.3880   0.9775 -0.4261000 1.271000 
1 1 1   18    4   62 o   3.7360   0.5166   4.5160   0.5524   2.9560   0.8732 1.560000 1.033000 
1 1 1   18    4   63 o   2.4690   0.5601   2.7770   0.8433   2.1620   0.7373 0.6145000 1.120000 
1 1 1   18    4   64 o   1.5340   0.4845   1.5550   0.7052   1.5130   0.6645 0.4182000E-01 0.9690000 
1 1 1   18    4   65 o   3.4870   0.4653   3.7700   0.6781   3.2040   0.6373 0.5657000 0.9306000 
1 1 1   18    4   66 o   2.6070   0.5381   2.3020   0.8262   2.9130   0.6896 -0.6112000 1.076000 
1 1 1   18    4   67 o   2.6830   0.4214   3.1930   0.3712   2.1720   0.7566 1.022000 0.8428000 
1 1 1   18    4   68 o   2.1980   0.4379   1.3870   0.5556   3.0080   0.6770 -1.622000 0.8758000 
1 1 1   18    4   69 o   2.4660   0.4299   1.5970   0.5788   3.3340   0.6358 -1.738000 0.8598000 
1 1 1   18    4   70 o   2.0480   0.3744   1.4340   0.5762   2.6620   0.4782 -1.228000 0.7488000 
1 1 1   18    4   71 o   2.3100   0.4060   2.1880   0.6046   2.4320   0.5421 -0.2436000 0.8120000 
1 1 1   18    4   72 o   1.1080   0.3622   1.1500   0.5254   1.0660   0.4986 0.8364000E-01 0.7243000 
1 1 1   18    4   73 o   2.2700   0.4154   1.8240   0.6241   2.7160   0.5484 -0.8920000 0.8308000 
1 1 1   18    4   74 o   2.0170   0.4473   1.9910   0.6293   2.0420   0.6360 -0.5008000E-01 0.8947000 
1 1 1   18    4   75 o   2.5450   0.4157   3.0550   0.5011   2.0360   0.6634 1.019000 0.8314000 
1 1 1   18    4   76 f   1.8290   0.4581   1.7770   0.6359   1.8800   0.6596 -0.1027000 0.9162000 
1 1 1   18    4   77 o   2.1330   0.3896   1.2320   0.5562   3.0330   0.5456 -1.801000 0.7791000 
1 1 1   18    4   78 o   2.2520   0.4891   1.8810   0.7702   2.6230   0.6032 -0.7418000 0.9783000 
1 1 1   18    4   79 o   1.7450   0.4927   2.2110   0.8045   1.2800   0.5692 0.9302000 0.9855000 
1 1 1   18    4   80 o   1.7270   0.4526   1.8180   0.6502   1.6360   0.6297 0.1827000 0.9051000 
1 1 1   18    4   81 o   1.3470   0.4138   1.4250   0.6090   1.2690   0.5605 0.1558000 0.8277000 
1 1 1   18    4   82 o   1.3220   0.4362   1.2970   0.6019   1.3470   0.6317 -0.4941000E-01 0.8725000 
1 1 1   18    4   83 o   1.8620   0.5041   2.0610   0.7101   1.6630   0.7156 0.3978000 1.008000 
1 1 1   18    4   84 o   1.8680   0.5089   2.0340   0.7265   1.7020   0.7128 0.3322000 1.018000 
1 1 1   18    4   85 o   1.4650   0.4417   1.4700   0.6279   1.4590   0.6214 0.1072000E-01 0.8834000 
1 1 1   18    4   86 o   1.8980   0.4501   1.5160   0.6189   2.2800   0.6536 -0.7637000 0.9001000 
1 1 1   18    4   87 o   2.1950   0.4573   2.5200   0.6269   1.8690   0.6660 0.6510000 0.9146000 
1 1 1   18    4   88 f   1.9400   0.4535   1.5640   0.6364   2.3170   0.6464 -0.7534000 0.9071000 
1 1 1   18    4   89 o   1.7690   0.4383   1.3170   0.5871   2.2210   0.6509 -0.9034000 0.8766000 
1 1 1   18    4   90 o   1.8830   0.4680   1.7350   0.6532   2.0300   0.6704 -0.2949000 0.9360000 
1 1 1   18    6    0 o   5.3410   0.3056   5.3410   0.3056   5.3410   0.3056 0.000000 0.000000 
1 1 1   18    6    1 o   3.0040   0.3761   2.4080   0.6158   3.5990   0.4320 -1.191000 0.7523000 
1 1 1   18    6    2 o   4.1670   0.2623   4.0690   0.3839   4.2650   0.3575 -0.1956000 0.5245000 
1 1 1   18    6    3 o   6.1580   0.2313   6.3000   0.3673   6.0160   0.2813 0.2839000 0.4627000 
1 1 1   18    6    4 o   7.8350   0.1897   7.8560   0.3160   7.8150   0.2100 0.4107000E-01 0.3794000 
1 1 1   18    6    5 o   1.4860   0.4199   1.7230   0.6334   1.2500   0.5514 0.4735000 0.8398000 
1 1 1   18    6    6 o   2.1440   0.4197   1.9030   0.6295   2.3840   0.5554 -0.4805000 0.8395000 
1 1 1   18    6    7 o   7.5800   0.1864   7.3140   0.2331   7.8460   0.2911 -0.5321000 0.3729000 
1 1 1   18    6    8 o   2.9570   0.3913   2.9620   0.4853   2.9510   0.6141 0.1161000E-01 0.7827000 
1 1 1   18    6    9 o   5.2710   0.2382   5.5560   0.2958   4.9860   0.3734 0.5699000 0.4764000 
1 1 1   18    6   10 o   4.2070   0.2496   4.2500   0.3636   4.1650   0.3419 0.8438000E-01 0.4991000 
1 1 1   18    6   11 o   4.9950   0.2124   5.0530   0.3072   4.9370   0.2934 0.1159000 0.4248000 
1 1 1   18    6   12 o   4.7730   0.2214   4.4640   0.3364   5.0810   0.2879 -0.6174000 0.4428000 
1 1 1   18    6   13 o   1.6200   0.4389   1.7320   0.6331   1.5080   0.6079 0.2246000 0.8777000 
1 1 1   18    6   14 o   5.1130   0.2078   5.0190   0.2988   5.2080   0.2888 -0.1884000 0.4155000 
1 1 1   18    6   15 o   5.4280   0.1984   5.5490   0.2781   5.3060   0.2830 0.2428000 0.3968000 
1 1 1   18    6   16 o   9.3830   0.1434   9.0580   0.2124   9.7090   0.1926 -0.6506000 0.2867000 
1 1 1   18    6   17 o   5.6890   0.2913   5.7550   0.5112   5.6230   0.2794 0.1319000 0.5826000 
1 1 1   18    6   18 o   1.7730   0.5176   2.2530   0.8564   1.2920   0.5816 0.9613000 1.035000 
1 1 1   18    6   19 f   1.4000   0.4202   1.1670   0.5370   1.6320   0.6463 -0.4643000 0.8403000 
1 1 1   18    6   20 o   4.3820   0.2688   4.4270   0.3490   4.3370   0.4089 0.9027000E-01 0.5375000 
1 1 1   18    6   21 o   3.1060   0.4371   3.2750   0.4599   2.9380   0.7434 0.3363000 0.8741000 
1 1 1   18    6   22 o   3.1970   0.4271   3.2070   0.4836   3.1870   0.7041 0.1989000E-01 0.8542000 
1 1 1   18    6   23 o   1.8800   0.5103   1.8560   0.7941   1.9050   0.6410 -0.4870000E-01 1.021000 
1 1 1   18    6   24 o   1.6900   0.4401   1.3800   0.6016   2.0000   0.6425 -0.6198000 0.8802000 
1 1 1   18    6   25 o   3.0290   0.4488   3.1600   0.5010   2.8970   0.7448 0.2628000 0.8976000 
1 1 1   18    6   26 o   5.1600   0.2761   5.3570   0.2996   4.9630   0.4639 0.3938000 0.5522000 
1 1 1   18    6   27 o   3.0820   0.3833   3.4120   0.4492   2.7520   0.6212 0.6596000 0.7665000 
1 1 1   18    6   28 o   1.8190   0.4544   1.4690   0.5997   2.1690   0.6828 -0.6994000 0.9088000 
1 1 1   18    6   29 o   3.9790   0.3068   3.7790   0.4696   4.1790   0.3948 -0.4006000 0.6136000 
1 1 1   18    6   30 o   5.4390   0.2267   5.3440   0.3247   5.5340   0.3165 -0.1905000 0.4535000 
1 1 1   18    6   31 o   3.1890   0.5633   3.0710   1.0010   3.3070   0.5178 -0.2358000 1.127000 
1 1 1   18    6   32 o   5.1590   0.3649   4.9280   0.6499   5.3890   0.3320 -0.4610000 0.7298000 
1 1 1   18    6   33 o   3.1550   0.5303   3.4680   0.8630   2.8420   0.6166 0.6256000 1.061000 
1 1 1   18    6   34 o   1.9940   0.5359   1.9280   0.8202   2.0600   0.6899 -0.1321000 1.072000 
1 1 1   18    6   35 o   5.0870   0.5093   4.4820   0.6950   5.6930   0.7445 -1.211000 1.019000 
1 1 1   18    6   36 f   9.5760   0.2426   9.2460   0.3760   9.9060   0.3066 -0.6601000 0.4851000 
1 1 1   18    6   37 o   5.8940   0.3653   6.3180   0.5377   5.4700   0.4946 0.8480000 0.7306000 
1 1 1   18    6   38 o   9.1130   0.2604   8.7920   0.4170   9.4330   0.3121 -0.6408000 0.5209000 
1 1 1   18    6   39 o   4.2730   0.5025   4.2920   0.7949   4.2540   0.6150 0.3847000E-01 1.005000 
1 1 1   18    6   40 o   4.6040   0.4681   4.6220   0.7138   4.5860   0.6058 0.3622000E-01 0.9362000 
1 1 1   18    6   41 o   3.1500   0.5777   2.5620   0.9384   3.7380   0.6739 -1.176000 1.155000 
1 1 1   18    6   42 o   2.1640   0.5916   1.9570   0.8316   2.3710   0.8416 -0.4145000 1.183000 
1 1 1   18    6   43 o   2.0970   0.5960   2.2760   0.8878   1.9180   0.7953 0.3574000 1.192000 
1 1 1   18    6   44 o   5.1790   0.4162   4.7690   0.6724   5.5890   0.4905 -0.8204000 0.8323000 
1 1 1   18    6   45 o   4.1290   0.4727   4.4030   0.6457   3.8560   0.6905 0.5466000 0.9454000 
1 1 1   18    6   46 o   2.4450   0.5925   2.7090   0.8401   2.1810   0.8359 0.5282000 1.185000 
1 1 1   18    6   47 o   3.6790   0.5165   3.8700   0.6983   3.4880   0.7611 0.3817000 1.033000 
1 1 1   18    6   48 o   4.5760   0.4235   4.6400   0.5950   4.5110   0.6028 0.1291000 0.8470000 
1 1 1   18    6   49 o   4.7060   0.4100   4.7890   0.5892   4.6220   0.5703 0.1664000 0.8200000 
1 1 1   18    6   50 f   3.8650   0.6049   2.9980   0.8425   4.7320   0.8682 -1.734000 1.210000 
1 1 1   18    6   51 o   3.5740   0.5695   4.8070   0.5724   2.3400   0.9846 2.467000 1.139000 
1 1 1   18    6   52 o   1.7210   0.5411   1.8350   0.7884   1.6080   0.7414 0.2271000 1.082000 
1 1 1   18    6   53 o   5.6130   0.4444   5.1630   0.5406   6.0630   0.7055 -0.9000000 0.8888000 
1 1 1   18    6   54 o   3.2830   0.6703   3.2500   0.8536   3.3170   1.0340 -0.6720000E-01 1.341000 
1 1 1   18    6   55 o   3.4710   0.7058   3.4010   1.2040   3.5410   0.7374 -0.1406000 1.412000 
1 1 1   18    6   56 o   4.1110   0.6536   4.2340   1.1100   3.9880   0.6897 0.2460000 1.307000 
1 1 1   18    6   57 o   1.5060   0.4967   1.6570   0.7498   1.3550   0.6518 0.3026000 0.9935000 
1 1 1   18    6   58 o   4.4030   0.4640   4.1970   0.6496   4.6100   0.6628 -0.4127000 0.9281000 
1 1 1   18    6   59 o   2.0210   0.6010   2.2680   0.8651   1.7740   0.8346 0.4944000 1.202000 
1 1 1   18    6   60 o   4.4300   0.5828   4.5870   0.6053   4.2730   0.9961 0.3135000 1.166000 
1 1 1   18    6   61 o   1.6980   0.5403   1.6370   0.7445   1.7590   0.7831 -0.1219000 1.081000 
1 1 1   18    6   62 o   2.0800   0.5855   2.1490   0.8190   2.0100   0.8369 0.1397000 1.171000 
1 1 1   18    6   63 o   3.1370   0.5396   3.6480   0.7474   2.6260   0.7784 1.022000 1.079000 
1 1 1   18    6   64 o   1.9140   0.5517   1.9780   0.8172   1.8490   0.7415 0.1292000 1.103000 
1 1 1   18    6   65 o   2.1970   0.5725   2.2610   0.8552   2.1330   0.7614 0.1286000 1.145000 
1 1 1   18    6   66 o   1.3260   0.4489   1.6390   0.7427   1.0130   0.5044 0.6264000 0.8978000 
1 1 1   18    6   67 o   2.9770   0.7212   3.3670   1.2270   2.5870   0.7583 0.7802000 1.442000 
1 1 1   18    6   68 o   2.5990   0.6116   3.3530   0.9652   1.8460   0.7515 1.507000 1.223000 
1 1 1   18    6   69 o   2.2010   0.5891   2.8990   0.9698   1.5030   0.6692 1.396000 1.178000 
1 1 1   18    6   70 o   1.5230   0.4506   1.2320   0.5180   1.8150   0.7375 -0.5826000 0.9013000 
1 1 1   18    6   71 o   1.5650   0.4506   1.5420   0.5748   1.5880   0.6942 -0.4560000E-01 0.9013000 
1 1 1   18    6   72 o   2.2670   0.4231   2.8140   0.4350   1.7210   0.7259 1.093000 0.8463000 
1 1 1   18    6   73 o   2.0070   0.4768   2.0620   0.5776   1.9530   0.7587 0.1093000 0.9536000 
1 1 1   18    6   74 o   1.4940   0.4491   1.4430   0.5832   1.5460   0.6831 -0.1032000 0.8982000 
1 1 1   18    6   75 o   1.4230   0.4459   1.1730   0.5317   1.6730   0.7159 -0.5003000 0.8918000 
1 1 1   18    6   76 o   1.5050   0.4630   1.2630   0.5621   1.7470   0.7358 -0.4834000 0.9259000 
1 1 1   18    6   77 o   2.0410   0.5540   1.7730   0.6237   2.3090   0.9159 -0.5360000 1.108000 
1 1 1   18    6   78 o   2.4360   0.5473   2.4740   0.5872   2.3980   0.9238 0.7668000E-01 1.095000 
1 1 1   18    6   79 o   1.5720   0.4712   1.5510   0.6258   1.5920   0.7047 -0.4124000E-01 0.9424000 
1 1 1   18    6   80 o   1.7130   0.4866   1.4840   0.6126   1.9420   0.7562 -0.4584000 0.9732000 
1 1 1   18    6   81 o   1.8190   0.5420   1.9410   0.8108   1.6960   0.7195 0.2442000 1.084000 
1 1 1   18    6   82 o   2.5510   0.5579   3.2630   0.8303   1.8390   0.7454 1.424000 1.116000 
1 1 1   18    6   83 o   1.4130   0.4502   1.2710   0.5723   1.5560   0.6951 -0.2851000 0.9004000 
1 1 1   18    6   84 f   1.5140   0.4729   1.4180   0.6034   1.6110   0.7282 -0.1930000 0.9457000 
1 1 1   18    6   85 o   1.3430   0.4410   1.1680   0.5395   1.5190   0.6978 -0.3508000 0.8820000 
1 1 1   18    6   86 o   2.4820   0.4804   2.8160   0.5359   2.1480   0.7975 0.6686000 0.9608000 
1 1 1   18    6   87 o   2.1450   0.4896   1.4200   0.6047   2.8700   0.7701 -1.450000 0.9791000 
1 1 1   18    6   88 o   1.2730   0.4195   1.1580   0.5403   1.3880   0.6418 -0.2298000 0.8389000 
1 1 1   18    6   89 o   1.8570   0.5315   1.4010   0.6519   2.3130   0.8396 -0.9119000 1.063000 
1 1 1   18    8    0 o   3.4640   0.5171   3.4640   0.5171   3.4640   0.5171 0.000000 0.000000 
1 1 1   18    8    1 o   1.5320   0.4654   1.4040   0.6482   1.6590   0.6679 -0.2543000 0.9308000 
1 1 1   18    8    2 o   2.4860   0.4955   2.1990   0.7421   2.7720   0.6567 -0.5735000 0.9910000 
1 1 1   18    8    3 o   6.2940   0.2142   5.9190   0.3110   6.6690   0.2945 -0.7501000 0.4283000 
1 1 1   18    8    4 o   3.7930   0.3334   3.7650   0.4588   3.8210   0.4838 -0.5669000E-01 0.6668000 
1 1 1   18    8    5 o   1.3870   0.4488   1.4210   0.6143   1.3540   0.6546 0.6693000E-01 0.8977000 
1 1 1   18    8    6 o   8.1090   0.2397   7.9470   0.2487   8.2710   0.4099 -0.3246000 0.4795000 
1 1 1   18    8    7 o   1.3600   0.4044   1.7330   0.6459   0.9858   0.4868 0.7476000 0.8088000 
1 1 1   18    8    8 o   4.5510   0.2843   3.9700   0.4397   5.1320   0.3606 -1.162000 0.5687000 
1 1 1   18    8    9 o   2.0670   0.4873   1.9810   0.6651   2.1540   0.7124 -0.1730000 0.9746000 
1 1 1   18    8   10 o   8.1160   0.2498   8.1540   0.4193   8.0790   0.2717 0.7492000E-01 0.4996000 
1 1 1   18    8   11 f   2.8190   0.4403   2.3620   0.6484   3.2750   0.5958 -0.9135000 0.8806000 
1 1 1   18    8   12 o   6.7670   0.2105   6.6960   0.2745   6.8370   0.3192 -0.1408000 0.4210000 
1 1 1   18    8   13 o   1.6470   0.4625   1.7640   0.6546   1.5290   0.6536 0.2345000 0.9251000 
1 1 1   18    8   14 o   3.6490   0.3857   4.3670   0.3814   2.9310   0.6706 1.436000 0.7715000 
1 1 1   18    8   15 o   5.6630   0.2242   5.3000   0.3247   6.0250   0.3092 -0.7246000 0.4484000 
1 1 1   18    8   16 o   3.4170   0.3865   3.0750   0.5426   3.7590   0.5507 -0.6844000 0.7731000 
1 1 1   18    8   17 o   7.3780   0.1880   7.6170   0.2473   7.1390   0.2832 0.4779000 0.3760000 
1 1 1   18    8   18 o   1.6000   0.4509   1.1640   0.5421   2.0360   0.7206 -0.8718000 0.9017000 
1 1 1   18    8   19 f   2.6510   0.5885   3.1160   0.9212   2.1860   0.7324 0.9298000 1.177000 
1 1 1   18    8   20 o   6.8510   0.2966   7.2330   0.5086   6.4690   0.3055 0.7647000 0.5933000 
1 1 1   18    8   21 o   1.4620   0.4834   1.7630   0.7925   1.1600   0.5536 0.6033000 0.9667000 
1 1 1   18    8   22 o   7.8590   0.2050   8.2280   0.2247   7.4900   0.3430 0.7378000 0.4101000 
1 1 1   18    8   23 o   3.4610   0.3844   3.8160   0.4014   3.1050   0.6556 0.7111000 0.7688000 
1 1 1   18    8   24 o   3.3000   0.4369   3.2400   0.4717   3.3590   0.7356 -0.1186000 0.8739000 
1 1 1   18    8   25 o   4.2790   0.3693   4.5930   0.3267   3.9650   0.6625 0.6278000 0.7386000 
1 1 1   18    8   26 o   5.9340   0.2205   6.1630   0.2648   5.7060   0.3527 0.4567000 0.4411000 
1 1 1   18    8   27 o   5.4910   0.2358   5.2370   0.3175   5.7450   0.3487 -0.5076000 0.4716000 
1 1 1   18    8   28 o   2.2950   0.4812   1.7740   0.6428   2.8170   0.7163 -1.043000 0.9624000 
1 1 1   18    8   29 o   5.9630   0.2187   5.8860   0.2497   6.0410   0.3591 -0.1545000 0.4374000 
1 1 1   18    8   30 o   3.6860   0.3406   3.8460   0.3343   3.5270   0.5935 0.3198000 0.6811000 
1 1 1   18    8   31 o   2.7810   0.4089   3.6220   0.3424   1.9400   0.7426 1.682000 0.8177000 
1 1 1   18    8   32 o   6.6240   0.2315   6.6510   0.1987   6.5980   0.4183 0.5238000E-01 0.4631000 
1 1 1   18    8   33 o   2.4250   0.4827   2.6160   0.4678   2.2350   0.8444 0.3811000 0.9654000 
1 1 1   18    8   34 o   2.6680   0.4222   2.6490   0.4159   2.6870   0.7348 -0.3831000E-01 0.8443000 
1 1 1   18    8   35 o   7.1840   0.2136   7.2800   0.1863   7.0890   0.3844 0.1906000 0.4272000 
1 1 1   18    8   36 o   6.0780   0.2577   6.3790   0.2011   5.7770   0.4745 0.6022000 0.5154000 
1 1 1   18    8   37 o   3.3110   0.4164   3.1300   0.3354   3.4920   0.7623 -0.3612000 0.8329000 
1 1 1   18    8   38 o   3.3640   0.4642   3.9850   0.2721   2.7420   0.8877 1.243000 0.9285000 
1 1 1   18    8   39 o   3.7840   0.5583   3.2610   0.9307   4.3060   0.6169 -1.045000 1.117000 
1 1 1   18    8   40 o   3.6130   0.6034   3.3110   0.9766   3.9160   0.7088 -0.6050000 1.207000 
1 1 1   18    8   41 o   2.2050   0.5925   2.8450   0.9335   1.5640   0.7300 1.281000 1.185000 
1 1 1   18    8   42 o   3.0360   0.6397   2.9030   0.9434   3.1700   0.8641 -0.2668000 1.279000 
1 1 1   18    8   43 o   2.3050   0.6091   1.9000   0.8529   2.7090   0.8697 -0.8095000 1.218000 
1 1 1   18    8   44 o   2.7490   0.6190   3.3560   0.9153   2.1410   0.8335 1.215000 1.238000 
1 1 1   18    8   45 o   2.7810   0.6479   2.6370   0.9303   2.9250   0.9019 -0.2873000 1.296000 
1 1 1   18    8   46 o   2.9920   0.6852   3.1710   0.9075   2.8120   1.0270 0.3586000 1.370000 
1 1 1   18    8   47 o   2.4790   0.6667   3.5280   1.1330   1.4310   0.7028 2.097000 1.333000 
1 1 1   18    8   48 o   3.8850   0.5969   2.7320   1.0550   5.0370   0.5594 -2.306000 1.194000 
1 1 1   18    8   49 o   3.9520   0.5806   4.7070   0.7624   3.1980   0.8759 1.508000 1.161000 
1 1 1   18    8   50 o   3.2580   0.7041   3.4130   0.9445   3.1020   1.0450 0.3108000 1.408000 
1 1 1   18    8   51 o   4.8320   0.5459   4.3090   0.8122   5.3550   0.7295 -1.046000 1.092000 
1 1 1   18    8   52 o   3.3270   0.6203   2.8030   1.0070   3.8510   0.7252 -1.048000 1.241000 
1 1 1   18    8   53 o   2.5970   0.7022   2.4110   1.1110   2.7830   0.8595 -0.3722000 1.404000 
1 1 1   18    8   54 o   2.4350   0.6665   2.0900   0.9971   2.7810   0.8848 -0.6916000 1.333000 
1 1 1   18    8   55 o   1.7190   0.5554   2.0950   0.9004   1.3430   0.6504 0.7520000 1.111000 
1 1 1   18    8   56 o   2.1750   0.6059   2.8540   0.9811   1.4960   0.7114 1.357000 1.212000 
1 1 1   18    8   57 o   3.1920   0.6875   3.5130   0.9338   2.8720   1.0090 0.6418000 1.375000 
1 1 1   18    8   58 o   2.0450   0.6164   2.4660   0.9467   1.6250   0.7897 0.8410000 1.233000 
1 1 1   18    8   59 o   2.6710   0.6767   2.8340   0.9774   2.5070   0.9363 0.3267000 1.353000 
1 1 1   18    8   60 o   2.6330   0.6190   2.0010   0.8730   3.2660   0.8779 -1.265000 1.238000 
1 1 1   18    8   61 o   2.3060   0.6166   1.8480   0.8197   2.7640   0.9213 -0.9157000 1.233000 
1 1 1   18    8   62 o   3.5880   0.5797   2.8120   0.9487   4.3640   0.6665 -1.552000 1.159000 
1 1 1   18    8   63 o   3.1250   0.5378   2.3060   0.9084   3.9440   0.5759 -1.638000 1.076000 
1 1 1   18    8   64 o   3.3100   0.5625   3.2710   0.9043   3.3480   0.6693 -0.7668000E-01 1.125000 
1 1 1   18    8   65 o   1.7850   0.5117   1.3790   0.6538   2.1910   0.7873 -0.8116000 1.023000 
1 1 1   18    8   66 o   1.6220   0.5112   1.8340   0.7837   1.4100   0.6567 0.4239000 1.022000 
1 1 1   18    8   67 o   2.6890   0.5759   2.4510   0.8597   2.9270   0.7663 -0.4752000 1.152000 
1 1 1   18    8   68 o   3.1070   0.3688   2.9040   0.3041   3.3100   0.6720 -0.4054000 0.7376000 
1 1 1   18    8   69 o   1.7420   0.4414   0.8077   0.3759   2.6760   0.7987 -1.868000 0.8828000 
1 1 1   18    8   70 o   3.5320   0.3977   3.7490   0.3368   3.3140   0.7206 0.4351000 0.7955000 
1 1 1   18    8   71 o   1.1940   0.3934   1.0970   0.4995   1.2900   0.6080 -0.1928000 0.7868000 
1 1 1   18    8   72 o   1.7930   0.4784   1.7820   0.6039   1.8050   0.7422 -0.2338000E-01 0.9569000 
1 1 1   18    8   73 o   1.4600   0.4519   1.2040   0.5383   1.7160   0.7260 -0.5116000 0.9038000 
1 1 1   18    8   74 o   2.3990   0.4989   1.4950   0.5954   3.3030   0.8007 -1.807000 0.9978000 
1 1 1   18    8   75 o   1.8820   0.5066   1.2250   0.5481   2.5400   0.8521 -1.316000 1.013000 
1 1 1   18    8   76 o   1.7640   0.5121   1.4830   0.6031   2.0450   0.8279 -0.5627000 1.024000 
1 1 1   18    8   77 o   1.8380   0.4923   1.7320   0.6318   1.9450   0.7551 -0.2132000 0.9845000 
1 1 1   18    8   78 o   1.7010   0.4823   1.1470   0.5327   2.2550   0.8041 -1.108000 0.9646000 
1 1 1   18    8   79 o   1.3280   0.4341   1.0040   0.4883   1.6530   0.7179 -0.6493000 0.8682000 
1 1 1   18    8   80 o   2.1080   0.5404   1.9680   0.6589   2.2480   0.8566 -0.2796000 1.081000 
1 1 1   18    8   81 o   1.9290   0.5716   2.0960   0.8345   1.7610   0.7814 0.3352000 1.143000 
1 1 1   18    8   82 o   2.7230   0.5941   2.3120   0.8130   3.1340   0.8665 -0.8223000 1.188000 
1 1 1   18    8   83 o   1.6180   0.4845   1.6460   0.6340   1.5890   0.7328 0.5708000E-01 0.9690000 
1 1 1   18    8   84 o   2.6850   0.4888   2.4820   0.6010   2.8870   0.7710 -0.4044000 0.9775000 
1 1 1   18    8   85 o   2.0520   0.4948   1.4510   0.6076   2.6520   0.7812 -1.201000 0.9897000 
1 1 1   18    8   86 o   2.1070   0.4625   1.1950   0.5481   3.0180   0.7451 -1.823000 0.9250000 
1 1 1   18   10    0 o   1.4030   0.6342   1.4030   0.6342   1.4030   0.6342 0.000000 0.000000 
1 1 1   18   10    1 o   11.930   0.1858   12.340   0.2502   11.530   0.2747 0.8103000 0.3716000 
1 1 1   18   10    2 o   5.0780   0.4388   5.0780   0.4388  ?   ?       ?      ? 
1 1 1   18   10    3 o   3.9800   0.5219   3.9800   0.5219  ?   ?       ?      ? 
1 1 1   18   10    4 o   1.6340   0.4887   1.3780   0.6307   1.8900   0.7467 -0.5116000 0.9774000 
1 1 1   18   10    5 o   7.2650   0.2270   6.8990   0.3207   7.6320   0.3214 -0.7334000 0.4541000 
1 1 1   18   10    6 o   2.4840   0.5316   2.4350   0.7237   2.5320   0.7789 -0.9731000E-01 1.063000 
1 1 1   18   10    7 o   6.0000   0.2681   5.4330   0.3960   6.5670   0.3614 -1.134000 0.5361000 
1 1 1   18   10    8 o   3.2850   0.4655   3.9420   0.4949   2.6270   0.7885 1.315000 0.9310000 
1 1 1   18   10    9 o   5.0330   0.3040   5.2140   0.3904   4.8530   0.4660 0.3611000 0.6080000 
1 1 1   18   10   10 o   2.5100   0.4944   1.6790   0.6954   3.3410   0.7029 -1.662000 0.9887000 
1 1 1   18   10   11 o   2.1260   0.5200   2.4430   0.7184   1.8090   0.7519 0.6339000 1.040000 
1 1 1   18   10   12 o   4.5250   0.3423   4.4150   0.4478   4.6350   0.5179 -0.2197000 0.6847000 
1 1 1   18   10   13 o   2.8260   0.4978   2.1350   0.7382   3.5170   0.6681 -1.381000 0.9957000 
1 1 1   18   10   14 o   1.4000   0.4544   1.4010   0.6302   1.3990   0.6549 0.2080000E-02 0.9088000 
1 1 1   18   10   15 o   4.7030   0.4827   5.5260   0.7254   3.8800   0.6371 1.646000 0.9654000 
1 1 1   18   10   16 o   3.9520   0.5682   5.0600   0.8048   2.8440   0.8024 2.216000 1.136000 
1 1 1   18   10   17 o   4.1010   0.4264   4.7460   0.4387   3.4560   0.7312 1.290000 0.8527000 
1 1 1   18   10   18 o   5.0860   0.3565   4.5960   0.4347   5.5770   0.5650 -0.9807000 0.7129000 
1 1 1   18   10   19 o   4.0130   0.4691   4.5830   0.4317   3.4440   0.8329 1.139000 0.9382000 
1 1 1   18   10   20 o   1.4820   0.4776   1.1640   0.5581   1.8000   0.7751 -0.6356000 0.9551000 
1 1 1   18   10   21 o   4.0970   0.3941   3.9510   0.4875   4.2430   0.6194 -0.2925000 0.7883000 
1 1 1   18   10   22 f   1.9990   0.5466   1.6860   0.6875   2.3130   0.8500 -0.6274000 1.093000 
1 1 1   18   10   23 o   1.4110   0.4562   1.4260   0.6295   1.3950   0.6605 0.3129000E-01 0.9125000 
1 1 1   18   10   24 o   2.1220   0.5439   2.1420   0.7530   2.1020   0.7851 0.4045000E-01 1.088000 
1 1 1   18   10   25 o   1.5660   0.6940  ?   ?    1.5660   0.6940      ?      ? 
1 1 1   18   10   26 o   6.8920   0.3753   6.3440   0.6665   7.4400   0.3451 -1.096000 0.7505000 
1 1 1   18   10   27 o   4.2900   0.3664   4.7410   0.4016   3.8380   0.6131 0.9025000 0.7329000 
1 1 1   18   10   28 o   6.4270   0.2500   6.5350   0.2977   6.3190   0.4018 0.2158000 0.5001000 
1 1 1   18   10   29 o   3.2940   0.5222   3.7380   0.4805   2.8500   0.9274 0.8886000 1.044000 
1 1 1   18   10   30 o   2.3000   0.6339   2.1650   0.6904   2.4340   1.0630 -0.2691000 1.268000 
1 1 1   18   10   31 o   3.0850   0.4907   3.7110   0.4685   2.4590   0.8624 1.253000 0.9814000 
1 1 1   18   10   32 o   1.7520   0.5034   1.7240   0.6711   1.7800   0.7505 -0.5603000E-01 1.007000 
1 1 1   18   10   33 o   3.2740   0.4454   3.5890   0.4721   2.9600   0.7554 0.6297000 0.8908000 
1 1 1   18   10   34 o   2.7860   0.4910   2.8170   0.5847   2.7550   0.7890 0.6191000E-01 0.9820000 
1 1 1   18   10   35 o   6.6650   0.2585   7.2220   0.2478   6.1080   0.4537 1.114000 0.5170000 
1 1 1   18   10   36 o   1.7460   0.5222   1.3230   0.5846   2.1680   0.8655 -0.8442000 1.044000 
1 1 1   18   10   37 o   6.7750   0.2603   7.0400   0.2503   6.5100   0.4566 0.5301000 0.5207000 
1 1 1   18   10   38 o   2.5850   0.5166   1.5040   0.6173   3.6670   0.8285 -2.163000 1.033000 
1 1 1   18   10   39 o   3.0330   0.5046   2.6680   0.5678   3.3980   0.8343 -0.7297000 1.009000 
1 1 1   18   10   40 o   3.3700   0.5781   3.3380   0.4510   3.4020   1.0650 -0.6355000E-01 1.156000 
1 1 1   18   10   41 o   2.7970   0.5922   2.3400   0.6002   3.2530   1.0210 -0.9124000 1.184000 
1 1 1   18   10   42 o   7.2800   0.3099   6.9330   0.2339   7.6260   0.5739 -0.6935000 0.6197000 
1 1 1   18   10   43 o   1.8450   0.5112   1.7830   0.6205   1.9070   0.8127 -0.1238000 1.022000 
1 1 1   18   10   44 o   5.5320   0.3193   5.9750   0.2539   5.0890   0.5858 0.8859000 0.6385000 
1 1 1   18   10   45 o   1.2790   0.4253   1.1720   0.5302   1.3850   0.6651 -0.2134000 0.8506000 
1 1 1   18   10   46 o   3.7300   0.5258   4.2550   0.3112   3.2040   1.0040 1.050000 1.052000 
1 1 1   18   10   47 o   3.3030   0.5192   2.9970   0.4253   3.6090   0.9474 -0.6120000 1.038000 
1 1 1   18   10   48 o   1.7180   0.4951   1.2760   0.4973   2.1600   0.8562 -0.8837000 0.9901000 
1 1 1   18   10   49 f   3.2290   0.4422   3.8910   0.2472   2.5670   0.8491 1.324000 0.8844000 
1 1 1   18   10   50 o   3.9980   0.3575   3.5720   0.2622   4.4240   0.6651 -0.8514000 0.7150000 
1 1 1   18   10   51 o   1.9840   0.4978   2.1460   0.5689   1.8210   0.8172 0.3249000 0.9957000 
1 1 1   18   10   52 o   3.8510   0.4516   4.1700   0.3073   3.5330   0.8494 0.6366000 0.9032000 
1 1 1   18   10   53 o   2.4570   0.5481   2.2420   0.5654   2.6720   0.9391 -0.4297000 1.096000 
1 1 1   18   10   54 o   3.6520   0.4981   4.1850   0.3213   3.1190   0.9431 1.066000 0.9963000 
1 1 1   18   10   55 o   3.6710   0.7103   2.5320   0.9611   4.8100   1.0460 -2.278000 1.421000 
1 1 1   18   10   56 o   2.8260   0.4960   3.6970   0.3638   1.9550   0.9230 1.742000 0.9920000 
1 1 1   18   10   57 o   1.9850   0.5501   1.2870   0.5565   2.6840   0.9490 -1.397000 1.100000 
1 1 1   18   10   58 o   3.3280   0.4947   3.5170   0.3825   3.1390   0.9124 0.3785000 0.9894000 
1 1 1   18   10   59 o   2.4500   0.5392   2.0470   0.5398   2.8520   0.9335 -0.8044000 1.078000 
1 1 1   18   10   60 o   3.3120   0.4708   3.4820   0.2504   3.1410   0.9077 0.3412000 0.9416000 
1 1 1   18   10   61 o   3.7610   0.3844   3.1930   0.2838   4.3280   0.7144 -1.135000 0.7687000 
1 1 1   18   10   62 o   3.4200   0.4371   2.8540   0.3195   3.9870   0.8137 -1.133000 0.8741000 
1 1 1   18   10   63 o   1.4740   0.4234   1.4310   0.4969   1.5160   0.6856 -0.8488000E-01 0.8468000 
1 1 1   18   10   64 o   1.5310   0.4416   1.3850   0.4937   1.6780   0.7322 -0.2933000 0.8831000 
1 1 1   18   10   65 o   1.9230   0.4027   2.3030   0.4031   1.5430   0.6974 0.7599000 0.8055000 
1 1 1   18   10   66 o   1.7700   0.4729   1.1580   0.4841   2.3830   0.8125 -1.225000 0.9458000 
1 1 1   18   10   67 o   2.7890   0.4410   2.9300   0.3375   2.6480   0.8149 0.2821000 0.8820000 
1 1 1   18   10   68 o   3.3750   0.4113   3.6300   0.2877   3.1190   0.7706 0.5110000 0.8225000 
1 1 1   18   10   69 f   2.3100   0.4828   2.1490   0.4960   2.4700   0.8285 -0.3211000 0.9657000 
1 1 1   18   10   70 o   2.4640   0.4457   2.8690   0.3808   2.0590   0.8059 0.8095000 0.8914000 
1 1 1   18   10   71 o   3.1350   0.4358   2.3090   0.4698   3.9610   0.7342 -1.652000 0.8717000 
1 1 1   18   10   72 o   1.7260   0.4788   1.9330   0.6357   1.5180   0.7162 0.4148000 0.9577000 
1 1 1   18   10   73 o   1.8340   0.4939   1.2170   0.5438   2.4520   0.8246 -1.235000 0.9878000 
1 1 1   18   10   74 o   2.0330   0.5073   1.5140   0.6071   2.5510   0.8130 -1.037000 1.015000 
1 1 1   18   10   75 o   2.6230   0.4668   1.5740   0.6268   3.6720   0.6917 -2.098000 0.9335000 
1 1 1   18   10   76 o   1.4530   0.4627   1.3460   0.5915   1.5600   0.7116 -0.2138000 0.9254000 
1 1 1   18   10   77 o   1.8660   0.5481   1.5880   0.6323   2.1450   0.8955 -0.5577000 1.096000 
1 1 1   18   10   78 o   1.4590   0.4950   1.4750   0.7008   1.4440   0.6994 0.3129000E-01 0.9901000 
1 1 1   18   10   79 o   2.3510   0.6091   1.6600   0.7599   3.0420   0.9522 -1.383000 1.218000 
1 1 1   18   10   80 o   1.7230   0.5506   1.3300   0.5935   2.1170   0.9276 -0.7876000 1.101000 
1 1 1   18   10   81 o   1.5920   0.4895   1.5780   0.6501   1.6070   0.7320 -0.2851000E-01 0.9790000 
1 1 1   18   10   82 o   2.3720   0.5024   2.8480   0.6433   1.8960   0.7718 0.9512000 1.005000 
1 1 1   18   10   83 o   1.6660   0.4856   1.8840   0.7037   1.4480   0.6694 0.4355000 0.9712000 
1 1 1   18   12    0 o   3.8100   0.6743   3.8100   0.6743   3.8100   0.6743 0.000000 0.000000 
1 1 1   18   12    1 o   2.4700   0.5825   2.3720   0.8182   2.5680   0.8294 -0.1969000 1.165000 
1 1 1   18   12    2 o   5.9620   0.5033   5.9440   0.9050   5.9790   0.4408 -0.3541000E-01 1.007000 
1 1 1   18   12    3 o   4.4510   0.5974   4.3880   1.0450   4.5150   0.5789 -0.1269000 1.195000 
1 1 1   18   12    4 o   6.8890   0.4125   6.9990   0.7206   6.7790   0.4014 0.2201000 0.8249000 
1 1 1   18   12    5 o   5.9530   0.3240   6.2010   0.4367   5.7040   0.4787 0.4965000 0.6480000 
1 1 1   18   12    6 o   7.3010   0.2739   7.5160   0.3667   7.0850   0.4070 0.4315000 0.5478000 
1 1 1   18   12    7 o   5.6240   0.3639   5.4550   0.4784   5.7940   0.5483 -0.3389000 0.7277000 
1 1 1   18   12    8 f   4.6860   0.4285   4.7820   0.5225   4.5890   0.6793 0.1927000 0.8570000 
1 1 1   18   12    9 o   8.6770   0.2620   9.0800   0.3187   8.2740   0.4159 0.8052000 0.5240000 
1 1 1   18   12   10 o   2.5220   0.5781   2.8320   0.7905   2.2130   0.8437 0.6187000 1.156000 
1 1 1   18   12   11 o   3.3890   0.5428   3.5590   0.7240   3.2190   0.8090 0.3407000 1.086000 
1 1 1   18   12   12 o   3.2400   0.7277   3.5890   1.1610   2.8910   0.8771 0.6980000 1.455000 
1 1 1   18   12   13 o   5.4830   0.3600   5.9880   0.4364   4.9790   0.5728 1.009000 0.7201000 
1 1 1   18   12   14 o   6.3160   0.3339   6.1110   0.4143   6.5210   0.5237 -0.4101000 0.6678000 
1 1 1   18   12   15 o   7.2890   0.3051   6.8590   0.3870   7.7180   0.4718 -0.8589000 0.6102000 
1 1 1   18   12   16 o   7.3090   0.2767   7.4030   0.3440   7.2160   0.4335 0.1867000 0.5534000 
1 1 1   18   12   17 o   8.6150   0.2484   8.5550   0.3272   8.6750   0.3737 -0.1200000 0.4967000 
1 1 1   18   12   18 o   5.0340   0.4071   5.1140   0.5159   4.9540   0.6299 0.1599000 0.8142000 
1 1 1   18   12   19 o   3.8640   0.5211   4.0420   0.6455   3.6870   0.8183 0.3552000 1.042000 
1 1 1   18   12   20 o   12.060   0.2348   12.060   0.3370   12.060   0.3270 -0.5379000E-03 0.4695000 
1 1 1   18   12   21 o   9.7340   0.2514   9.7240   0.3484   9.7440   0.3626 -0.2066000E-01 0.5029000 
1 1 1   18   12   22 o   10.910   0.2206   10.740   0.2913   11.070   0.3312 -0.3293000 0.4411000 
1 1 1   18   12   23 o   10.070   0.2380   10.050   0.3074   10.100   0.3635 -0.4627000E-01 0.4760000 
1 1 1   18   12   24 o   5.9380   0.3498   6.1790   0.4154   5.6970   0.5629 0.4816000 0.6996000 
1 1 1   18   12   25 o   4.6120   0.6669   4.5990   0.5401   4.6250   1.2200 -0.2602000E-01 1.334000 
1 1 1   18   12   26 o   6.4450   0.5491   7.0580   0.3922   5.8330   1.0260 1.225000 1.098000 
1 1 1   18   12   27 o   11.800   0.2140   11.990   0.2727   11.620   0.3299 0.3687000 0.4280000 
1 1 1   18   12   28 o   6.1790   0.3162   6.3220   0.3843   6.0370   0.5021 0.2854000 0.6323000 
1 1 1   18   12   29 o   9.6110   0.2220   9.7800   0.2903   9.4420   0.3360 0.3384000 0.4441000 
1 1 1   18   12   30 o   6.1650   0.3106   6.1150   0.4039   6.2150   0.4720 -0.9992000E-01 0.6213000 
1 1 1   18   12   31 o   8.2270   0.2940   7.9660   0.3284   8.4880   0.4878 -0.5223000 0.5880000 
1 1 1   18   12   32 o   6.8550   0.2780   7.0070   0.3609   6.7030   0.4230 0.3043000 0.5560000 
1 1 1   18   12   33 o   1.6590   0.5206   1.4450   0.6670   1.8730   0.7996 -0.4275000 1.041000 
1 1 1   18   12   34 o   1.9050   0.6169   2.0190   0.9095   1.7910   0.8336 0.2279000 1.234000 
1 1 1   18   12   35 o   2.5050   0.6931   2.3940   0.9762   2.6160   0.9842 -0.2223000 1.386000 
1 1 1   18   12   36 o   2.2900   0.6340   2.9170   1.0140   1.6630   0.7617 1.254000 1.268000 
1 1 1   18   12   37 o   2.5160   0.6642   2.5220   0.9655   2.5110   0.9125 0.1105000E-01 1.328000 
1 1 1   18   12   38 o   6.4230   0.3049   6.1830   0.3952   6.6640   0.4645 -0.4813000 0.6099000 
1 1 1   18   12   39 o   1.9980   0.5578   2.3490   0.8139   1.6470   0.7629 0.7020000 1.116000 
1 1 1   18   12   40 o   3.3940   0.5471   3.5890   0.6560   3.1990   0.8758 0.3898000 1.094000 
1 1 1   18   12   41 f   2.3840   0.5329   3.1180   0.7475   1.6500   0.7598 1.468000 1.066000 
1 1 1   18   12   42 o   2.7080   0.6056   2.3590   0.7858   3.0580   0.9217 -0.6986000 1.211000 
1 1 1   18   12   43 o   6.1880   0.4031   6.6030   0.4301   5.7720   0.6818 0.8315000 0.8061000 
1 1 1   18   12   44 o   2.6180   0.5834   3.1750   0.7172   2.0610   0.9203 1.114000 1.167000 
1 1 1   18   12   45 o   4.6060   0.4461   4.7940   0.4835   4.4180   0.7498 0.3760000 0.8922000 
1 1 1   18   12   46 o   2.4420   0.5990   2.0790   0.7856   2.8040   0.9045 -0.7259000 1.198000 
1 1 1   18   12   47 o   2.2680   0.5607   1.4940   0.6743   3.0410   0.8962 -1.548000 1.121000 
1 1 1   18   12   48 o   3.0930   0.5826   2.9660   0.7417   3.2190   0.8986 -0.2531000 1.165000 
1 1 1   18   12   49 o   1.8790   0.5535   1.7340   0.7009   2.0240   0.8568 -0.2895000 1.107000 
1 1 1   18   12   50 o   2.1460   0.5847   1.9290   0.7218   2.3620   0.9201 -0.4331000 1.169000 
1 1 1   18   12   51 o   2.7880   0.6835   2.4630   0.7055   3.1130   1.1710 -0.6507000 1.367000 
1 1 1   18   12   52 o   1.9470   0.5928   1.7600   0.6795   2.1330   0.9714 -0.3729000 1.186000 
1 1 1   18   12   53 o   3.5520   0.6576   2.8920   0.6482   4.2120   1.1440 -1.320000 1.315000 
1 1 1   18   12   54 o   2.6690   0.5905   2.4190   0.6772   2.9190   0.9676 -0.5004000 1.181000 
1 1 1   18   12   55 o   2.3300   0.5733   1.6690   0.6514   2.9920   0.9436 -1.323000 1.147000 
1 1 1   18   12   56 o   2.6420   0.4971   3.0440   0.4173   2.2400   0.9023 0.8033000 0.9941000 
1 1 1   18   12   57 o   2.1670   0.5436   1.7580   0.5887   2.5760   0.9141 -0.8184000 1.087000 
1 1 1   18   12   58 o   1.7550   0.5193   1.4180   0.5644   2.0920   0.8717 -0.6742000 1.039000 
1 1 1   18   12   59 o   2.3370   0.5246   1.3960   0.5566   3.2790   0.8894 -1.883000 1.049000 
1 1 1   18   12   60 o   4.6120   0.3839   4.3310   0.3812   4.8940   0.6665 -0.5626000 0.7678000 
1 1 1   18   12   61 f   1.5860   0.5077   1.1080   0.4984   2.0650   0.8846 -0.9571000 1.015000 
1 1 1   18   12   62 o   2.7050   0.5468   1.9870   0.5544   3.4230   0.9426 -1.435000 1.094000 
1 1 1   18   12   63 o   1.9810   0.5473   1.4450   0.5575   2.5170   0.9420 -1.073000 1.095000 
1 1 1   18   12   64 o   2.2620   0.4328   2.7650   0.4304   1.7600   0.7511 1.005000 0.8657000 
1 1 1   18   12   65 o   1.3980   0.4470   1.0920   0.4913   1.7040   0.7469 -0.6118000 0.8940000 
1 1 1   18   12   66 o   2.1590   0.5249   2.0030   0.5516   2.3150   0.8931 -0.3122000 1.050000 
1 1 1   18   12   67 o   1.5070   0.4787   1.2060   0.5216   1.8090   0.8028 -0.6033000 0.9573000 
1 1 1   18   12   68 o   2.1100   0.5606   1.4790   0.6323   2.7410   0.9258 -1.262000 1.121000 
1 1 1   18   12   69 o   1.7590   0.5117   1.7690   0.6847   1.7490   0.7607 0.1998000E-01 1.023000 
1 1 1   18   12   70 o   2.2290   0.5442   2.3170   0.7112   2.1400   0.8238 0.1772000 1.088000 
1 1 1   18   12   71 o   1.7010   0.4960   1.8270   0.6982   1.5750   0.7046 0.2516000 0.9919000 
1 1 1   18   12   72 o   2.4750   0.5398   2.1770   0.7023   2.7720   0.8198 -0.5951000 1.080000 
1 1 1   18   12   73 o   1.6630   0.4821   1.0520   0.4833   2.2730   0.8343 -1.222000 0.9642000 
1 1 1   18   12   74 o   2.1410   0.5043   1.8780   0.5675   2.4050   0.8338 -0.5272000 1.009000 
1 1 1   18   12   75 o   2.1260   0.5244   1.7660   0.6357   2.4860   0.8343 -0.7191000 1.049000 
1 1 1   18   12   76 o   1.8150   0.5075   1.7830   0.6436   1.8470   0.7849 -0.6394000E-01 1.015000 
1 1 1   18   12   77 f   1.8640   0.5366   1.5170   0.6224   2.2110   0.8744 -0.6944000 1.073000 
1 1 1   18   12   78 o   1.6670   0.5041   1.5830   0.6351   1.7510   0.7829 -0.1683000 1.008000 
1 1 1   18   12   79 o   1.8910   0.4945   1.1020   0.5215   2.6790   0.8404 -1.578000 0.9891000 
1 1 1   18   14    0 o   10.720   0.3443   10.720   0.3443   10.720   0.3443 0.000000 0.000000 
1 1 1   18   14    1 o   2.4820   0.6466   2.4720   0.8988   2.4920   0.9297 -0.2010000E-01 1.293000 
1 1 1   18   14    2 o   5.2770   0.4472   5.4020   0.6175   5.1520   0.6470 0.2499000 0.8944000 
1 1 1   18   14    3 o   5.7130   0.3802   5.8380   0.5288   5.5890   0.5464 0.2489000 0.7604000 
1 1 1   18   14    4 o   2.7440   0.6376   3.1880   0.9234   2.2990   0.8796 0.8893000 1.275000 
1 1 1   18   14    5 o   2.3900   0.6321   2.2830   0.8938   2.4970   0.8940 -0.2145000 1.264000 
1 1 1   18   14    6 o   2.3130   0.6143   2.7360   0.9197   1.8900   0.8147 0.8458000 1.229000 
1 1 1   18   14    7 o   2.4060   0.6248   1.8860   0.8275   2.9260   0.9363 -1.041000 1.250000 
1 1 1   18   14    8 o   5.6440   0.6396   5.7860   1.1360   5.5010   0.5876 0.2849000 1.279000 
1 1 1   18   14    9 o   4.2410   0.7276   3.8310   1.2820   4.6510   0.6887 -0.8203000 1.455000 
1 1 1   18   14   10 o   6.7230   0.6047   5.6420   1.0900   7.8050   0.5248 -2.163000 1.209000 
1 1 1   18   14   11 o   2.4680   0.7084   2.1410   1.0040   2.7940   0.9994 -0.6530000 1.417000 
1 1 1   18   14   12 o   1.9830   0.5942   2.0810   0.8577   1.8850   0.8225 0.1957000 1.188000 
1 1 1   18   14   13 o   3.8050   0.5835   3.7300   0.8584   3.8800   0.7906 -0.1505000 1.167000 
1 1 1   18   14   14 o   9.0410   0.2748   8.7440   0.3878   9.3370   0.3895 -0.5928000 0.5496000 
1 1 1   18   14   15 o   3.2810   0.6945   3.5980   0.9383   2.9640   1.0240 0.6337000 1.389000 
1 1 1   18   14   17 f   3.4730   0.5983   2.1110   0.8807   4.8360   0.8101 -2.724000 1.197000 
1 1 1   18   14   18 o   10.020   0.2600   10.650   0.3508   9.3860   0.3838 1.265000 0.5200000 
1 1 1   18   14   19 o   2.4690   0.6221   1.9000   0.8239   3.0390   0.9322 -1.139000 1.244000 
1 1 1   18   14   20 o   1.9840   0.6411   1.7520   0.7906   2.2160   1.0090 -0.4638000 1.282000 
1 1 1   18   14   21 o   6.6700   0.4725   7.2550   0.4431   6.0860   0.8347 1.169000 0.9450000 
1 1 1   18   14   22 o   1.9650   0.5862   1.8330   0.7987   2.0960   0.8582 -0.2625000 1.172000 
1 1 1   18   14   23 o   2.1600   0.5936   2.7250   0.9273   1.5960   0.7412 1.129000 1.187000 
1 1 1   18   14   24 o   5.7430   0.3842   5.6720   0.5541   5.8150   0.5322 -0.1427000 0.7683000 
1 1 1   18   14   25 o   5.2120   0.4102   4.7540   0.6153   5.6700   0.5426 -0.9161000 0.8204000 
1 1 1   18   14   26 o   5.9560   0.3628   6.0450   0.4994   5.8670   0.5264 0.1778000 0.7256000 
1 1 1   18   14   27 o   5.5240   0.3632   5.8540   0.4899   5.1950   0.5362 0.6593000 0.7263000 
1 1 1   18   14   28 o   3.8510   0.5102   3.5140   0.8080   4.1870   0.6233 -0.6734000 1.020000 
1 1 1   18   14   29 o   2.8800   0.5880   3.2360   0.8307   2.5240   0.8326 0.7119000 1.176000 
1 1 1   18   14   30 f   3.8290   0.5036   4.6880   0.6113   2.9710   0.8004 1.717000 1.007000 
1 1 1   18   14   31 o   4.1880   0.6041   4.2890   0.9435   4.0860   0.7547 0.2030000 1.208000 
1 1 1   18   14   32 o   2.2450   0.5376   2.9820   0.8320   1.5080   0.6812 1.474000 1.075000 
1 1 1   18   14   33 o   8.7300   0.3281   8.5970   0.4321   8.8640   0.4938 -0.2678000 0.6562000 
1 1 1   18   14   34 o   3.3960   0.6304   2.6200   0.8563   4.1730   0.9254 -1.552000 1.261000 
1 1 1   18   14   35 o   3.2940   0.6350   3.6330   0.7277   2.9560   1.0410 0.6775000 1.270000 
1 1 1   18   14   36 o   3.1610   0.6686   2.6340   0.8480   3.6890   1.0340 -1.055000 1.337000 
1 1 1   18   14   37 o   4.8190   0.5079   4.4110   0.6171   5.2280   0.8068 -0.8170000 1.016000 
1 1 1   18   14   38 o   2.7410   0.6498   2.1030   0.8179   3.3780   1.0100 -1.275000 1.300000 
1 1 1   18   14   39 o   3.0600   0.6145   3.5510   0.7068   2.5690   1.0050 0.9822000 1.229000 
1 1 1   18   14   40 o   2.9320   0.6418   3.0580   0.7614   2.8060   1.0330 0.2523000 1.284000 
1 1 1   18   14   41 o   3.5750   0.6335   2.9480   0.7757   4.2020   1.0020 -1.254000 1.267000 
1 1 1   18   14   42 o   1.9400   0.5709   1.7520   0.7404   2.1280   0.8693 -0.3758000 1.142000 
1 1 1   18   14   43 o   2.0530   0.5927   2.0050   0.8053   2.1020   0.8698 -0.9723000E-01 1.185000 
1 1 1   18   14   44 o   2.3890   0.6021   1.8110   0.7595   2.9680   0.9346 -1.157000 1.204000 
1 1 1   18   14   45 o   1.7740   0.5549   1.5180   0.6747   2.0310   0.8811 -0.5133000 1.110000 
1 1 1   18   14   46 o   2.5020   0.5914   1.6690   0.7065   3.3350   0.9485 -1.666000 1.183000 
1 1 1   18   14   47 o   2.9700   0.6967   2.8990   0.6851   3.0410   1.2130 -0.1427000 1.393000 
1 1 1   18   14   48 o   2.1290   0.6580   1.6890   0.7003   2.5680   1.1140 -0.8795000 1.316000 
1 1 1   18   14   49 o   2.6870   0.7250   1.8020   0.7079   3.5730   1.2650 -1.771000 1.450000 
1 1 1   18   14   50 o   1.8090   0.5577   1.3760   0.6285   2.2420   0.9213 -0.8665000 1.115000 
1 1 1   18   14   51 o   2.2620   0.5908   1.7760   0.6975   2.7490   0.9537 -0.9727000 1.182000 
1 1 1   18   14   52 o   2.2070   0.5718   2.2770   0.7322   2.1380   0.8785 0.1383000 1.144000 
1 1 1   18   14   53 o   1.9880   0.5734   1.5520   0.6640   2.4230   0.9349 -0.8710000 1.147000 
1 1 1   18   14   54 o   2.0870   0.5579   2.0700   0.6971   2.1050   0.8712 -0.3470000E-01 1.116000 
1 1 1   18   14   55 o   2.6860   0.5744   1.9980   0.7109   3.3750   0.9024 -1.377000 1.149000 
1 1 1   18   14   56 o   1.8860   0.5700   1.6700   0.7012   2.1010   0.8989 -0.4307000 1.140000 
1 1 1   18   14   57 o   2.7640   0.5752   2.9240   0.6528   2.6040   0.9473 0.3193000 1.150000 
1 1 1   18   14   58 o   2.4530   0.5577   2.6960   0.6608   2.2100   0.8986 0.4860000 1.115000 
1 1 1   18   14   59 o   2.4380   0.5556   1.6060   0.6698   3.2700   0.8867 -1.664000 1.111000 
1 1 1   18   14   60 o   2.1030   0.5881   2.1240   0.7132   2.0830   0.9352 0.4161000E-01 1.176000 
1 1 1   18   14   61 o   1.9660   0.6037   1.3110   0.5965   2.6210   1.0500 -1.310000 1.207000 
1 1 1   18   14   62 o   1.8190   0.5692   1.3700   0.6063   2.2680   0.9634 -0.8979000 1.138000 
1 1 1   18   14   63 o   2.3190   0.5235   2.4410   0.5504   2.1980   0.8906 0.2433000 1.047000 
1 1 1   18   14   64 o   2.5360   0.5646   2.3200   0.5852   2.7530   0.9658 -0.4332000 1.129000 
1 1 1   18   14   65 o   1.9210   0.5108   1.6390   0.6168   2.2020   0.8143 -0.5626000 1.022000 
1 1 1   18   14   66 o   2.3000   0.4892   1.4680   0.5858   3.1320   0.7837 -1.664000 0.9784000 
1 1 1   18   14   67 o   2.1710   0.4929   1.3360   0.5641   3.0070   0.8085 -1.671000 0.9859000 
1 1 1   18   14   68 o   1.4990   0.4652   1.0680   0.4974   1.9310   0.7862 -0.8637000 0.9303000 
1 1 1   18   14   69 o   2.6070   0.5043   2.6190   0.5429   2.5960   0.8500 0.2341000E-01 1.009000 
1 1 1   18   14   70 o   1.7590   0.5098   1.3760   0.5831   2.1410   0.8363 -0.7645000 1.020000 
1 1 1   18   14   71 o   1.3200   0.4192   1.4070   0.5796   1.2320   0.6057 0.1751000 0.8383000 
1 1 1   18   14   72 o   1.6010   0.4603   1.7340   0.6141   1.4690   0.6860 0.2649000 0.9207000 
1 1 1   18   14   73 o   2.6550   0.5311   2.7840   0.5087   2.5270   0.9325 0.2566000 1.062000 
1 1 1   18   14   74 o   1.3790   0.4551   1.1880   0.5306   1.5700   0.7396 -0.3824000 0.9103000 
1 1 1   18   16    0 o   6.2210   0.5302   6.2210   0.5302   6.2210   0.5302 0.000000 0.000000 
1 1 1   18   16    1 o   3.0620   0.6556   3.5200   0.9196   2.6030   0.9346 0.9177000 1.311000 
1 1 1   18   16    2 o   7.6310   0.3269   7.1360   0.4853   8.1260   0.4380 -0.9900000 0.6537000 
1 1 1   18   16    3 o   5.4290   0.4527   5.6880   0.6323   5.1700   0.6479 0.5172000 0.9053000 
1 1 1   18   16    4 o   3.6830   0.7567   3.6080   1.2260   3.7590   0.8871 -0.1511000 1.513000 
1 1 1   18   16    5 o   5.4990   0.4528   5.3910   0.6947   5.6060   0.5809 -0.2148000 0.9056000 
1 1 1   18   16    6 o   3.4180   0.7129   3.3600   0.9511   3.4760   1.0620 -0.1156000 1.426000 
1 1 1   18   16    7 o   4.7270   0.5915   4.6480   0.7169   4.8050   0.9411 -0.1566000 1.183000 
1 1 1   18   16    8 o   2.4570   0.6807   3.1780   1.1020   1.7370   0.7996 1.441000 1.361000 
1 1 1   18   16    9 o   7.3630   0.4365   7.1360   0.6410   7.5900   0.5925 -0.4543000 0.8729000 
1 1 1   18   16   10 o   2.0160   0.6222   2.0290   0.9001   2.0020   0.8594 0.2730000E-01 1.244000 
1 1 1   18   16   11 o   6.0260   0.4015   6.0960   0.5785   5.9560   0.5570 0.1396000 0.8031000 
1 1 1   18   16   12 o   2.2670   0.6428   2.5280   0.9591   2.0060   0.8560 0.5223000 1.286000 
1 1 1   18   16   13 o   2.1350   0.6677   1.8580   0.8419   2.4130   1.0370 -0.5545000 1.335000 
1 1 1   18   16   14 o   2.6450   0.7280   2.6950   0.9886   2.5950   1.0690 0.1001000 1.456000 
1 1 1   18   16   15 o   3.2550   0.6687   4.2130   0.8969   2.2960   0.9922 1.917000 1.337000 
1 1 1   18   16   16 o   4.1060   0.5898   3.8510   0.9650   4.3610   0.6785 -0.5093000 1.180000 
1 1 1   18   16   17 o   6.7410   0.4213   6.4630   0.6057   7.0190   0.5858 -0.5559000 0.8427000 
1 1 1   18   16   18 f   3.0820   0.6668   2.8670   1.0190   3.2970   0.8600 -0.4294000 1.334000 
1 1 1   18   16   19 o   2.7810   0.7532   2.9530   1.2090   2.6090   0.8991 0.3441000 1.506000 
1 1 1   18   16   20 o   2.7390   0.7773   3.4010   1.3130   2.0780   0.8318 1.323000 1.555000 
1 1 1   18   16   21 o   3.2390   0.7385   2.9420   1.2390   3.5360   0.8035 -0.5939000 1.477000 
1 1 1   18   16   22 o   2.6920   0.6376   3.4370   0.9777   1.9460   0.8187 1.491000 1.275000 
1 1 1   18   16   23 o   6.3550   0.4687   6.3160   0.6046   6.3940   0.7162 -0.7786000E-01 0.9373000 
1 1 1   18   16   24 o   2.6660   0.6227   2.7000   0.8538   2.6330   0.9066 0.6681000E-01 1.245000 
1 1 1   18   16   25 o   2.7560   0.6025   2.3390   0.8638   3.1730   0.8401 -0.8339000 1.205000 
1 1 1   18   16   26 o   3.2380   0.6012   4.1230   0.6656   2.3540   1.0010 1.769000 1.202000 
1 1 1   18   16   27 o   4.2700   0.5844   3.9680   0.6415   4.5710   0.9770 -0.6031000 1.169000 
1 1 1   18   16   28 o   2.4800   0.6760   2.2280   0.8383   2.7330   1.0610 -0.5045000 1.352000 
1 1 1   18   16   29 o   2.6880   0.6776   2.6110   0.8440   2.7640   1.0600 -0.1529000 1.355000 
1 1 1   18   16   30 o   2.1620   0.5312   2.8970   0.8193   1.4270   0.6763 1.469000 1.062000 
1 1 1   18   16   31 o   3.6160   0.5248   4.5090   0.6136   2.7240   0.8516 1.785000 1.050000 
1 1 1   18   16   32 o   2.1290   0.5792   2.2790   0.8333   1.9780   0.8048 0.3012000 1.158000 
1 1 1   18   16   33 o   5.8250   0.4409   5.1340   0.5001   6.5160   0.7261 -1.383000 0.8817000 
1 1 1   18   16   34 o   2.8220   0.6795   2.8360   0.8274   2.8080   1.0780 0.2797000E-01 1.359000 
1 1 1   18   16   35 o   4.0530   0.6187   3.6680   0.7177   4.4380   1.0080 -0.7702000 1.237000 
1 1 1   18   16   36 o   2.6800   0.6849   2.2060   0.8156   3.1540   1.1010 -0.9486000 1.370000 
1 1 1   18   16   37 o   3.7260   0.6526   3.1910   0.8082   4.2600   1.0250 -1.069000 1.305000 
1 1 1   18   16   38 o   3.2250   0.6483   2.9880   0.8032   3.4610   1.0180 -0.4725000 1.297000 
1 1 1   18   16   39 o   1.5340   0.5058   1.6030   0.7099   1.4650   0.7206 0.1379000 1.012000 
1 1 1   18   16   40 o   2.1850   0.6223   1.8590   0.7384   2.5120   1.0020 -0.6527000 1.245000 
1 1 1   18   16   41 o   2.9660   0.6377   2.2280   0.7676   3.7040   1.0190 -1.475000 1.275000 
1 1 1   18   16   42 o   2.0670   0.7551   2.0670   0.7551  ?   ?       ?      ? 
1 1 1   18   16   43 o   1.9070   0.7485   1.9070   0.7485  ?   ?       ?      ? 
1 1 1   18   16   44 o   2.7420   0.7113   2.7420   0.7113  ?   ?       ?      ? 
1 1 1   18   16   45 o   1.8060   0.5597   1.7260   0.7025   1.8860   0.8716 -0.1598000 1.119000 
1 1 1   18   16   46 o   1.7960   0.5824   1.1680   0.5605   2.4240   1.0210 -1.256000 1.165000 
1 1 1   18   16   47 o   2.6940   0.6478   2.6420   0.7263   2.7460   1.0730 -0.1037000 1.296000 
1 1 1   18   16   48 o   2.6040   0.5218   1.4250   0.6366   3.7820   0.8271 -2.357000 1.044000 
1 1 1   18   16   49 o   2.0510   0.5628   1.1780   0.5639   2.9240   0.9741 -1.746000 1.126000 
1 1 1   18   16   50 o   2.2660   0.5973   2.1560   0.7341   2.3750   0.9425 -0.2190000 1.195000 
1 1 1   18   16   51 f   1.5980   0.5045   1.5920   0.6712   1.6050   0.7533 -0.1276000E-01 1.009000 
1 1 1   18   16   52 o   2.4160   0.5671   1.4370   0.6472   3.3940   0.9313 -1.957000 1.134000 
1 1 1   18   16   53 o   2.3770   0.6334   2.2330   0.7408   2.5220   1.0280 -0.2897000 1.267000 
1 1 1   18   16   54 o   1.9900   0.6014   1.4840   0.6522   2.4950   1.0110 -1.012000 1.203000 
1 1 1   18   16   55 o   1.5680   0.5296   1.2600   0.5901   1.8750   0.8797 -0.6148000 1.059000 
1 1 1   18   16   56 o   1.8600   0.5544   1.7200   0.6986   2.0000   0.8611 -0.2793000 1.109000 
1 1 1   18   16   57 o   1.6890   0.5342   1.2470   0.5834   2.1300   0.8950 -0.8834000 1.068000 
1 1 1   18   16   58 f   2.5740   0.5913   2.7820   0.7595   2.3660   0.9063 0.4163000 1.183000 
1 1 1   18   16   59 o   1.7280   0.5440   1.4490   0.6630   2.0080   0.8626 -0.5592000 1.088000 
1 1 1   18   16   60 o   2.0360   0.5652   1.6680   0.6873   2.4040   0.8976 -0.7365000 1.130000 
1 1 1   18   16   61 o   2.0990   0.5728   1.5590   0.6646   2.6390   0.9332 -1.080000 1.146000 
1 1 1   18   16   62 o   1.8240   0.5445   1.7370   0.6915   1.9100   0.8414 -0.1730000 1.089000 
1 1 1   18   16   63 o   2.8310   0.5194   1.6210   0.6750   4.0420   0.7897 -2.421000 1.039000 
1 1 1   18   16   64 o   2.3400   0.5892   2.3500   0.7299   2.3300   0.9251 0.2063000E-01 1.178000 
1 1 1   18   16   65 o   2.3300   0.5981   2.0060   0.7354   2.6540   0.9434 -0.6484000 1.196000 
1 1 1   18   16   66 o   1.7260   0.5189   1.6410   0.6922   1.8110   0.7731 -0.1700000 1.038000 
1 1 1   18   16   67 o   1.4450   0.4655   1.4130   0.6288   1.4780   0.6867 -0.6543000E-01 0.9311000 
1 1 1   18   16   68 f   1.5830   0.4896   1.6150   0.6705   1.5500   0.7137 0.6431000E-01 0.9792000 
1 1 1   18   18    1 o   3.3480   0.7977   3.6870   1.1340   3.0090   1.1220 0.6782000 1.595000 
1 1 1   18   18    2 o   2.0520   0.6427   1.5540   0.7357   2.5500   1.0540 -0.9959000 1.285000 
1 1 1   18   18    3 o   2.7580   0.7188   2.7580   0.9250   2.7570   1.1010 0.7844000E-03 1.438000 
1 1 1   18   18    4 o   2.3060   0.6104   1.7370   0.7871   2.8760   0.9332 -1.138000 1.221000 
1 1 1   18   18    5 o   1.9510   0.6215   1.6940   0.7843   2.2080   0.9643 -0.5145000 1.243000 
1 1 1   18   18    6 o   2.1300   0.6480   1.8250   0.8133   2.4360   1.0090 -0.6103000 1.296000 
1 1 1   18   18    7 o   3.5530   0.6610   2.6020   0.9226   4.5040   0.9469 -1.902000 1.322000 
1 1 1   18   18    8 f   2.5540   0.6481   2.2640   0.9078   2.8450   0.9253 -0.5809000 1.296000 
1 1 1   18   18    9 o   2.4400   0.6351   2.1520   0.8787   2.7270   0.9173 -0.5744000 1.270000 
1 1 1   18   18   10 o   1.6750   0.5292   1.2220   0.6088   2.1280   0.8658 -0.9057000 1.058000 
1 1 1   18   18   11 o   3.5550   0.5925   3.0630   0.9152   4.0480   0.7528 -0.9855000 1.185000 
1 1 1   18   18   12 o   2.2830   0.6253   2.0730   0.8738   2.4920   0.8948 -0.4187000 1.251000 
1 1 1   18   18   13 o   2.3670   0.6376   2.2740   0.9093   2.4600   0.8939 -0.1859000 1.275000 
1 1 1   18   18   14 o   2.2860   0.6159   1.9800   0.8524   2.5920   0.8892 -0.6120000 1.232000 
1 1 1   18   18   15 o   2.5290   0.6221   2.1220   0.8654   2.9360   0.8939 -0.8144000 1.244000 
1 1 1   18   18   16 o   4.7950   0.4504   5.3220   0.5838   4.2680   0.6859 1.053000 0.9007000 
1 1 1   18   18   17 o   2.6920   0.6263   2.6200   0.8986   2.7640   0.8726 -0.1434000 1.253000 
1 1 1   18   18   18 o   1.8590   0.5648   1.8660   0.8137   1.8530   0.7834 0.1282000E-01 1.130000 
1 1 1   18   18   19 o   2.7020   0.5504   3.6930   0.7907   1.7110   0.7659 1.982000 1.101000 
1 1 1   18   18   20 o   2.1430   0.5926   1.9130   0.8142   2.3720   0.8612 -0.4592000 1.185000 
1 1 1   18   18   21 o   2.2800   0.5663   2.7560   0.8098   1.8040   0.7918 0.9519000 1.133000 
1 1 1   18   18   22 o   3.5570   0.6650   2.8990   0.8199   4.2150   1.0470 -1.316000 1.330000 
1 1 1   18   18   23 o   2.9140   0.5877   2.7100   0.8386   3.1180   0.8237 -0.4079000 1.175000 
1 1 1   18   18   24 o   1.9280   0.5432   1.4310   0.6704   2.4250   0.8548 -0.9942000 1.086000 
1 1 1   18   18   25 o   3.9290   0.4970   4.2650   0.6470   3.5930   0.7546 0.6723000 0.9940000 
1 1 1   18   18   26 o   3.3650   0.5604   3.4470   0.7619   3.2840   0.8220 0.1638000 1.121000 
1 1 1   18   18   27 o   4.4770   0.4482   4.2390   0.6634   4.7150   0.6027 -0.4756000 0.8963000 
1 1 1   18   18   28 o   2.7680   0.6060   2.6950   0.8532   2.8420   0.8609 -0.1469000 1.212000 
1 1 1   18   18   29 o   3.1220   0.5442   2.2540   0.8281   3.9900   0.7063 -1.736000 1.088000 
1 1 1   18   18   30 o   2.3180   0.5660   2.8930   0.8337   1.7430   0.7658 1.150000 1.132000 
1 1 1   18   18   31 o   2.5310   0.5682   3.2180   0.8183   1.8450   0.7886 1.374000 1.136000 
1 1 1   18   18   32 o   1.7950   0.5770   1.6500   0.7443   1.9400   0.8820 -0.2903000 1.154000 
1 1 1   18   18   33 o   2.0680   0.6203   1.7500   0.7593   2.3870   0.9811 -0.6369000 1.241000 
1 1 1   18   18   34 o   2.8020   0.6972   2.2600   0.9230   3.3450   1.0450 -1.085000 1.394000 
1 1 1   18   18   35 o   2.0950   0.6347   1.7460   0.7974   2.4440   0.9878 -0.6981000 1.269000 
1 1 1   18   18   36 o   2.1550   0.8891   2.1550   0.8891  ?   ?       ?      ? 
1 1 1   18   18   37 o   2.4020   0.9171   2.4020   0.9171  ?   ?       ?      ? 
1 1 1   18   18   38 o   1.7350   0.7861   1.7350   0.7861  ?   ?       ?      ? 
1 1 1   18   18   39 o   1.7780   0.5583   1.7420   0.7216   1.8150   0.8521 -0.7291000E-01 1.117000 
1 1 1   18   18   40 o   2.4190   0.6614   1.5420   0.6810   3.2960   1.1340 -1.754000 1.323000 
1 1 1   18   18   41 o   3.2660   0.6701   2.3050   0.7700   4.2270   1.0970 -1.921000 1.340000 
1 1 1   18   18   42 f   3.1680   0.6909   2.6690   0.7478   3.6670   1.1620 -0.9976000 1.382000 
1 1 1   18   18   43 o   2.7440   0.6943   2.2630   0.7549   3.2250   1.1650 -0.9617000 1.389000 
1 1 1   18   18   44 o   2.8070   0.6989   2.2460   0.7592   3.3690   1.1740 -1.123000 1.398000 
1 1 1   18   18   45 o   1.9420   0.6213   1.4130   0.6451   2.4700   1.0620 -1.057000 1.243000 
1 1 1   18   18   46 o   2.1360   0.6471   1.3840   0.6370   2.8880   1.1270 -1.504000 1.294000 
1 1 1   18   18   47 o   2.0700   0.6139   1.8110   0.7247   2.3300   0.9912 -0.5196000 1.228000 
1 1 1   18   18   48 o   2.4890   0.6043   1.2420   0.5976   3.7360   1.0500 -2.494000 1.209000 
1 1 1   18   18   49 o   2.4000   0.6304   2.2540   0.7441   2.5460   1.0180 -0.2913000 1.261000 
1 1 1   18   18   50 o   2.0620   0.5953   2.0730   0.7550   2.0500   0.9206 0.2372000E-01 1.191000 
1 1 1   18   18   51 o   2.1740   0.6289   1.8690   0.7369   2.4800   1.0190 -0.6111000 1.258000 
1 1 1   18   18   52 o   2.1320   0.6206   1.5660   0.6808   2.6990   1.0380 -1.133000 1.241000 
1 1 1   18   18   53 o   1.6400   0.5410   1.3500   0.6265   1.9300   0.8821 -0.5795000 1.082000 
1 1 1   18   18   54 o   2.9300   0.6376   1.5820   0.6873   4.2790   1.0740 -2.698000 1.275000 
1 1 1   18   18   55 o   2.2920   0.5379   2.7800   0.7152   1.8050   0.8037 0.9748000 1.076000 
1 1 1   18   18   56 o   1.9850   0.5329   2.3500   0.7529   1.6200   0.7545 0.7307000 1.066000 
1 1 1   18   18   57 o   2.3210   0.5524   2.7530   0.7182   1.8880   0.8394 0.8644000 1.105000 
1 1 1   18   18   58 o   2.1010   0.5825   1.6730   0.7012   2.5290   0.9305 -0.8556000 1.165000 
1 1 1   18   18   59 o   1.4930   0.4944   1.4550   0.6636   1.5320   0.7331 -0.7752000E-01 0.9888000 
1 1 1   18   18   60 o   2.0760   0.6060   1.8240   0.7761   2.3290   0.9308 -0.5053000 1.212000 
1 1 1   18   18   61 o   1.7780   0.7765   1.7780   0.7765  ?   ?       ?      ? 
1 1 1   18   20    0 o   1.9920   0.8279   1.9920   0.8279   1.9920   0.8279 0.000000 0.000000 
1 1 1   18   20    1 o   2.3300   0.6606   2.6270   1.0140   2.0320   0.8470 0.5949000 1.321000 
1 1 1   18   20    2 o   1.6370   0.5397   1.5340   0.7525   1.7400   0.7738 -0.2054000 1.079000 
1 1 1   18   20    3 o   2.3750   0.6741   2.8570   1.0690   1.8930   0.8211 0.9645000 1.348000 
1 1 1   18   20    4 o   2.0590   0.6507   2.3490   1.0020   1.7680   0.8305 0.5812000 1.301000 
1 1 1   18   20    5 o   2.1750   0.6542   2.2580   0.9834   2.0920   0.8629 0.1663000 1.308000 
1 1 1   18   20    6 o   1.4830   0.4970   1.2450   0.6132   1.7200   0.7825 -0.4755000 0.9941000 
1 1 1   18   20    7 o   1.4760   0.4932   1.1810   0.5857   1.7700   0.7936 -0.5893000 0.9864000 
1 1 1   18   20    8 o   2.2090   0.6021   2.3550   0.8604   2.0630   0.8425 0.2924000 1.204000 
1 1 1   18   20    9 o   3.1380   0.7016   2.8570   0.8508   3.4190   1.1160 -0.5623000 1.403000 
1 1 1   18   20   10 o   2.8560   0.6970   2.0240   0.8386   3.6880   1.1130 -1.664000 1.394000 
1 1 1   18   20   11 o   2.7080   0.6781   2.8770   0.8497   2.5380   1.0570 0.3389000 1.356000 
1 1 1   18   20   12 f   2.9310   0.6987   2.8270   0.8480   3.0360   1.1110 -0.2098000 1.397000 
1 1 1   18   20   13 o   2.9550   0.5850   3.5770   0.7725   2.3340   0.8787 1.243000 1.170000 
1 1 1   18   20   14 o   2.6620   0.6248   2.9030   0.8956   2.4220   0.8714 0.4805000 1.250000 
1 1 1   18   20   15 o   1.7900   0.5592   1.7900   0.7915   1.7910   0.7903 -0.1859000E-02 1.118000 
1 1 1   18   20   16 o   1.8560   0.5646   1.7630   0.7670   1.9490   0.8286 -0.1864000 1.129000 
1 1 1   18   20   17 o   2.2090   0.5838   2.4740   0.8371   1.9430   0.8140 0.5313000 1.168000 
1 1 1   18   20   18 o   1.9860   0.5670   2.0970   0.7874   1.8740   0.8162 0.2223000 1.134000 
1 1 1   18   20   19 o   2.0840   0.5737   1.7390   0.7356   2.4300   0.8807 -0.6908000 1.147000 
1 1 1   18   20   20 o   2.1750   0.5833   2.3490   0.8192   2.0010   0.8304 0.3476000 1.167000 
1 1 1   18   20   21 o   3.0630   0.5308   3.8420   0.6283   2.2840   0.8558 1.559000 1.062000 
1 1 1   18   20   22 o   2.2730   0.5848   2.0470   0.7888   2.5000   0.8636 -0.4531000 1.170000 
1 1 1   18   20   23 o   2.1350   0.5519   2.5180   0.7822   1.7530   0.7787 0.7651000 1.104000 
1 1 1   18   20   24 o   2.4130   0.6157   2.2450   0.8451   2.5810   0.8956 -0.3352000 1.231000 
1 1 1   18   20   25 o   1.7940   0.5484   1.6070   0.7238   1.9820   0.8240 -0.3750000 1.097000 
1 1 1   18   20   26 o   1.4060   0.4674   1.2460   0.6003   1.5670   0.7166 -0.3213000 0.9348000 
1 1 1   18   20   27 o   1.9520   0.5594   1.9640   0.7674   1.9400   0.8141 0.2395000E-01 1.119000 
1 1 1   18   20   28 o   1.7850   0.5299   1.9400   0.7579   1.6310   0.7408 0.3087000 1.060000 
1 1 1   18   20   29 o   2.2070   0.6063   1.7080   0.7191   2.7060   0.9765 -0.9978000 1.213000 
1 1 1   18   20   30 f   1.6720   0.5299   1.3710   0.6336   1.9730   0.8497 -0.6012000 1.060000 
1 1 1   18   20   31 o   1.6780   0.7217   1.6780   0.7217  ?   ?       ?      ? 
1 1 1   18   20   32 o   2.0870   0.6350   1.8230   0.7391   2.3520   1.0330 -0.5295000 1.270000 
1 1 1   18   20   33 o   1.6920   0.5686   1.3200   0.6193   2.0630   0.9537 -0.7429000 1.137000 
1 1 1   18   20   34 o   2.1370   0.6047   2.3330   0.7885   1.9400   0.9169 0.3931000 1.209000 
1 1 1   18   20   35 f   3.0150   0.6660   2.9650   0.7507   3.0650   1.1000 -0.9912000E-01 1.332000 
1 1 1   18   20   36 o   2.5610   0.6507   2.4460   0.7631   2.6750   1.0540 -0.2283000 1.301000 
1 1 1   18   20   37 o   1.6720   0.5569   1.2300   0.5898   2.1150   0.9449 -0.8857000 1.114000 
1 1 1   18   20   38 o   2.2970   0.6531   1.6720   0.7249   2.9230   1.0860 -1.251000 1.306000 
1 1 1   18   20   39 o   2.0620   0.6165   1.7960   0.7218   2.3270   0.9997 -0.5311000 1.233000 
1 1 1   18   20   40 o   2.0120   0.6164   1.5520   0.6911   2.4710   1.0210 -0.9194000 1.233000 
1 1 1   18   20   41 o   1.9760   0.6077   1.6660   0.7044   2.2850   0.9903 -0.6190000 1.215000 
1 1 1   18   20   42 o   3.1110   0.6582   2.7320   0.7533   3.4900   1.0790 -0.7580000 1.316000 
1 1 1   18   20   43 o   2.9090   0.5718   3.5780   0.6050   2.2410   0.9705 1.337000 1.144000 
1 1 1   18   20   44 o   1.8320   0.5791   1.6380   0.7040   2.0250   0.9198 -0.3874000 1.158000 
1 1 1   18   20   45 o   2.3350   0.6447   1.9370   0.7541   2.7330   1.0460 -0.7955000 1.289000 
1 1 1   18   20   46 o   1.4760   0.5095   1.0230   0.5095   1.9290   0.8824 -0.9063000 1.019000 
1 1 1   18   20   47 o   2.7060   0.6607   2.2920   0.7747   3.1190   1.0700 -0.8269000 1.321000 
1 1 1   18   20   48 o   2.7440   0.6116   1.5100   0.6705   3.9790   1.0230 -2.469000 1.223000 
1 1 1   18   20   49 o   3.4960   0.6120   2.1610   0.7678   4.8310   0.9531 -2.670000 1.224000 
1 1 1   18   20   50 o   1.7490   0.5633   1.6620   0.7093   1.8350   0.8752 -0.1733000 1.127000 
1 1 1   18   20   51 o   2.3910   0.8420   2.3910   0.8420  ?   ?       ?      ? 
1 1 1   18   22    0 o   1.9010   0.8166   1.9010   0.8166   1.9010   0.8166 0.000000 0.000000 
1 1 1   18   22    1 o   2.1290   0.5909   1.8460   0.7949   2.4120   0.8744 -0.5659000 1.182000 
1 1 1   18   22    2 o   1.6470   0.5279   1.5640   0.7240   1.7290   0.7686 -0.1649000 1.056000 
1 1 1   18   22    3 o   3.3920   0.5899   3.0360   0.8604   3.7470   0.8072 -0.7102000 1.180000 
1 1 1   18   22    4 o   2.2040   0.6027   2.2800   0.8605   2.1280   0.8441 0.1522000 1.205000 
1 1 1   18   22    5 o   2.1120   0.5797   1.5580   0.7239   2.6660   0.9057 -1.109000 1.159000 
1 1 1   18   22    6 o   2.7810   0.6392   3.4610   0.9751   2.1010   0.8267 1.360000 1.278000 
1 1 1   18   22    7 o   2.1730   0.6083   2.0120   0.8283   2.3350   0.8912 -0.3228000 1.217000 
1 1 1   18   22    8 o   2.3910   0.6505   2.6340   0.8843   2.1480   0.9541 0.4853000 1.301000 
1 1 1   18   22    9 o   2.8630   0.6731   2.5370   0.8658   3.1890   1.0310 -0.6527000 1.346000 
1 1 1   18   22   10 o   1.9590   0.5570   2.4010   0.8560   1.5170   0.7129 0.8837000 1.114000 
1 1 1   18   22   11 o   2.1160   0.5889   2.1640   0.8376   2.0680   0.8280 0.9598000E-01 1.178000 
1 1 1   18   22   12 o   2.8600   0.6207   2.7470   0.8939   2.9720   0.8615 -0.2255000 1.241000 
1 1 1   18   22   13 o   1.9320   0.5737   1.8160   0.7814   2.0480   0.8401 -0.2320000 1.147000 
1 1 1   18   22   14 o   1.7380   0.5360   1.4640   0.6878   2.0120   0.8222 -0.5483000 1.072000 
1 1 1   18   22   15 o   2.2890   0.6021   1.8870   0.8035   2.6900   0.8970 -0.8031000 1.204000 
1 1 1   18   22   16 o   2.4490   0.6808   2.4110   1.0290   2.4870   0.8916 -0.7576000E-01 1.362000 
1 1 1   18   22   17 o   3.4840   0.6933   3.4230   1.1400   3.5450   0.7889 -0.1225000 1.387000 
1 1 1   18   22   18 o   2.0090   0.6025   2.0590   0.8743   1.9590   0.8292 0.9934000E-01 1.205000 
1 1 1   18   22   19 o   1.7510   0.5551   1.8750   0.8233   1.6270   0.7449 0.2485000 1.110000 
1 1 1   18   22   20 o   1.4390   0.4821   1.3260   0.6331   1.5530   0.7271 -0.2274000 0.9641000 
1 1 1   18   22   21 o   1.8020   0.5746   1.5730   0.7067   2.0300   0.9062 -0.4564000 1.149000 
1 1 1   18   22   22 o   2.1250   0.6092   1.4150   0.6559   2.8360   1.0270 -1.421000 1.218000 
1 1 1   18   22   23 o   2.1380   0.5727   1.5640   0.7007   2.7130   0.9060 -1.149000 1.145000 
1 1 1   18   22   24 o   2.4680   0.6598   2.2280   0.7939   2.7080   1.0540 -0.4799000 1.320000 
1 1 1   18   22   25 o   3.2610   0.6258   1.9520   0.7764   4.5700   0.9818 -2.617000 1.252000 
1 1 1   18   22   26 o   2.7830   0.6391   2.8270   0.7688   2.7390   1.0210 0.8759000E-01 1.278000 
1 1 1   18   22   27 o   2.2130   0.6299   1.7240   0.7384   2.7010   1.0210 -0.9762000 1.260000 
1 1 1   18   22   28 f   1.9960   0.6146   1.6060   0.7083   2.3860   1.0050 -0.7794000 1.229000 
1 1 1   18   22   29 o   2.7360   0.6706   2.4820   0.8060   2.9900   1.0720 -0.5087000 1.341000 
1 1 1   18   22   30 o   2.7220   0.6319   1.5240   0.6840   3.9200   1.0630 -2.396000 1.264000 
1 1 1   18   22   31 o   2.2060   0.6244   1.5520   0.6916   2.8610   1.0400 -1.309000 1.249000 
1 1 1   18   22   32 o   2.1740   0.6060   2.2410   0.7831   2.1080   0.9250 0.1330000 1.212000 
1 1 1   18   22   33 o   2.4310   0.6364   2.3370   0.7847   2.5250   1.0020 -0.1884000 1.273000 
1 1 1   18   22   34 o   1.6960   0.5487   1.4530   0.6609   1.9390   0.8761 -0.4862000 1.097000 
1 1 1   18   22   35 o   2.9330   0.6296   2.1780   0.7909   3.6880   0.9798 -1.510000 1.259000 
1 1 1   18   22   36 o   2.5490   0.6630   2.3480   0.7964   2.7490   1.0600 -0.4009000 1.326000 
1 1 1   18   22   37 o   1.8390   0.7566   1.8390   0.7566  ?   ?       ?      ? 
1 1 1   18   24    0 o   1.2880   0.6319   1.2880   0.6319   1.2880   0.6319 0.000000 0.000000 
1 1 1   18   24    1 f   1.9790   0.5741   2.4040   0.8901   1.5550   0.7253 0.8489000 1.148000 
1 1 1   18   24    2 o   2.2290   0.6160   1.9760   0.8341   2.4820   0.9068 -0.5058000 1.232000 
1 1 1   18   24    3 o   1.5330   0.5092   1.4270   0.6858   1.6380   0.7528 -0.2109000 1.018000 
1 1 1   18   24    4 o   3.9940   0.7433  ?   ?    3.9940   0.7433      ?      ? 
1 1 1   18   24    5 o   2.5760   1.0550  ?   ?    2.5760   1.0550      ?      ? 
1 1 1   18   24    6 o   3.3710   1.0970  ?   ?    3.3710   1.0970      ?      ? 
1 1 1   19    1    0 o   7.0280   0.3177   7.0280   0.3177   7.0280   0.3177 0.000000 0.000000 
1 1 1   19    1    1 o   3.1030   0.4617   2.6690   0.7198   3.5360   0.5782 -0.8670000 0.9233000 
1 1 1   19    1    2 o   1.1170   0.3650   1.1320   0.5216   1.1020   0.5109 0.3009000E-01 0.7301000 
1 1 1   19    1    3 o   4.0870   0.2924   3.8590   0.4786   4.3150   0.3360 -0.4565000 0.5848000 
1 1 1   19    1    4 o   3.8910   0.3551   4.1730   0.5549   3.6100   0.4434 0.5631000 0.7103000 
1 1 1   19    1    5 o   3.5570   0.3872   3.3960   0.6476   3.7170   0.4247 -0.3213000 0.7744000 
1 1 1   19    1    6 f   7.0350   0.1768   7.2740   0.2634   6.7960   0.2359 0.4782000 0.3536000 
1 1 1   19    1    7 o   4.1470   0.2596   4.2720   0.3870   4.0220   0.3461 0.2500000 0.5192000 
1 1 1   19    1    8 o   5.6280   0.2067   5.8040   0.3099   5.4530   0.2737 0.3519000 0.4134000 
1 1 1   19    1    9 o   2.6470   0.3855   2.3520   0.6054   2.9410   0.4773 -0.5888000 0.7710000 
1 1 1   19    1   10 o   4.4300   0.2420   4.4180   0.3608   4.4420   0.3226 -0.2402000E-01 0.4840000 
1 1 1   19    1   11 o   5.2830   0.2073   5.4120   0.3018   5.1540   0.2842 0.2578000 0.4146000 
1 1 1   19    1   12 o   4.2910   0.2424   4.3350   0.3616   4.2470   0.3229 0.8786000E-01 0.4848000 
1 1 1   19    1   13 o   4.0360   0.2628   3.9640   0.4036   4.1080   0.3367 -0.1446000 0.5256000 
1 1 1   19    1   14 o   4.8870   0.2249   4.9540   0.3381   4.8210   0.2966 0.1334000 0.4497000 
1 1 1   19    1   15 o   5.5090   0.2050   5.4510   0.3134   5.5670   0.2645 -0.1157000 0.4101000 
1 1 1   19    1   16 o   2.9290   0.3747   2.5450   0.6193   3.3130   0.4219 -0.7670000 0.7493000 
1 1 1   19    1   17 o   6.5420   0.1774   6.6540   0.2642   6.4310   0.2367 0.2232000 0.3548000 
1 1 1   19    1   18 o   2.6850   0.3843   3.5740   0.4572   1.7950   0.6179 1.779000 0.7687000 
1 1 1   19    1   19 o   4.8600   0.2266   5.0060   0.3352   4.7130   0.3051 0.2936000 0.4532000 
1 1 1   19    1   20 o   2.4910   0.4275   2.4680   0.6521   2.5140   0.5530 -0.4628000E-01 0.8550000 
1 1 1   19    1   21 o   1.2960   0.4046   1.3840   0.6033   1.2080   0.5394 0.1758000 0.8092000 
1 1 1   19    1   22 o   5.8120   0.2016   6.2010   0.2864   5.4230   0.2838 0.7782000 0.4032000 
1 1 1   19    1   23 o   2.5970   0.4097   2.0920   0.6816   3.1020   0.4548 -1.010000 0.8194000 
1 1 1   19    1   24 o   7.2360   0.1766   7.1570   0.2735   7.3140   0.2235 -0.1568000 0.3532000 
1 1 1   19    1   25 o   4.4370   0.2775   4.2580   0.4115   4.6160   0.3725 -0.3577000 0.5551000 
1 1 1   19    1   26 o   1.4620   0.4445   1.4920   0.6417   1.4320   0.6151 0.5994000E-01 0.8889000 
1 1 1   19    1   27 o   3.6590   0.5830   3.3610   0.6809   3.9570   0.9465 -0.5957000 1.166000 
1 1 1   19    1   28 o   3.8900   0.4210   3.9280   0.5685   3.8510   0.6210 0.7716000E-01 0.8419000 
1 1 1   19    1   29 o   4.1860   0.3615   4.4180   0.4225   3.9540   0.5866 0.4647000 0.7230000 
1 1 1   19    1   30 o   4.3100   0.4410   4.7200   0.6451   3.9000   0.6016 0.8200000 0.8821000 
1 1 1   19    1   31 o   2.1580   0.5739   2.7170   0.9022   1.6000   0.7096 1.118000 1.148000 
1 1 1   19    1   32 o   4.7220   0.3370   4.5560   0.5842   4.8870   0.3363 -0.3308000 0.6741000 
1 1 1   19    1   33 o   3.7780   0.4154   3.6270   0.7330   3.9300   0.3912 -0.3030000 0.8308000 
1 1 1   19    1   34 o   4.0850   0.3707   4.2780   0.6337   3.8920   0.3850 0.3854000 0.7414000 
1 1 1   19    1   35 o   4.2960   0.3600   4.2040   0.6366   4.3890   0.3362 -0.1842000 0.7199000 
1 1 1   19    1   36 o   4.2140   0.3547   4.2950   0.6195   4.1330   0.3458 0.1619000 0.7095000 
1 1 1   19    1   37 o   3.8150   0.4158   3.5470   0.7564   4.0830   0.3454 -0.5360000 0.8315000 
1 1 1   19    1   38 o   6.4450   0.2303   6.3510   0.3980   6.5380   0.2319 -0.1878000 0.4606000 
1 1 1   19    1   39 o   3.4330   0.4002   3.9520   0.6330   2.9140   0.4897 1.038000 0.8003000 
1 1 1   19    1   40 o   5.4520   0.2685   5.1300   0.4732   5.7740   0.2537 -0.6437000 0.5369000 
1 1 1   19    1   41 o   1.5910   0.4649   1.5600   0.7028   1.6230   0.6088 -0.6257000E-01 0.9298000 
1 1 1   19    1   42 o   4.2410   0.3319   4.3230   0.5640   4.1600   0.3501 0.1625000 0.6638000 
1 1 1   19    1   43 o   4.6220   0.3225   4.2040   0.5814   5.0400   0.2792 -0.8360000 0.6449000 
1 1 1   19    1   44 o   4.0520   0.3610   3.8940   0.6409   4.2110   0.3325 -0.3169000 0.7220000 
1 1 1   19    1   45 o   4.6510   0.3207   4.3070   0.5800   4.9950   0.2738 -0.6878000 0.6414000 
1 1 1   19    1   46 o   2.5020   0.4846   1.7340   0.7445   3.2690   0.6205 -1.535000 0.9692000 
1 1 1   19    1   47 o   4.7340   0.3269   4.8590   0.5041   4.6090   0.4164 0.2495000 0.6539000 
1 1 1   19    1   48 o   6.3930   0.2534   6.4710   0.4027   6.3150   0.3078 0.1558000 0.5068000 
1 1 1   19    1   49 o   3.3660   0.4733   3.0280   0.8017   3.7030   0.5032 -0.6751000 0.9465000 
1 1 1   19    1   50 o   9.2630   0.1921   9.0280   0.3094   9.4970   0.2278 -0.4686000 0.3842000 
1 1 1   19    1   51 o   2.7510   0.5085   3.0540   0.7844   2.4480   0.6474 0.6057000 1.017000 
1 1 1   19    1   52 o   3.5000   0.4228   4.1100   0.5871   2.8910   0.6086 1.219000 0.8456000 
1 1 1   19    1   53 o   2.1680   0.5290   2.9730   0.8722   1.3620   0.5989 1.611000 1.058000 
1 1 1   19    1   54 o   1.5230   0.5188   1.8200   0.8717   1.2250   0.5627 0.5946000 1.038000 
1 1 1   19    1   55 o   4.6430   0.3661   4.4740   0.6604   4.8120   0.3161 -0.3382000 0.7322000 
1 1 1   19    1   56 o   4.0220   0.3496   4.2180   0.5798   3.8270   0.3907 0.3909000 0.6992000 
1 1 1   19    1   57 f   4.1260   0.3796   4.3420   0.6566   3.9090   0.3811 0.4329000 0.7592000 
1 1 1   19    1   58 o   3.8850   0.3879   3.9140   0.6775   3.8550   0.3778 0.5959000E-01 0.7757000 
1 1 1   19    1   59 o   1.9700   0.4990   1.9960   0.7717   1.9440   0.6329 0.5255000E-01 0.9981000 
1 1 1   19    1   60 o   2.3230   0.5137   2.0490   0.8642   2.5980   0.5555 -0.5492000 1.027000 
1 1 1   19    1   61 o   1.4330   0.4671   1.5940   0.7497   1.2720   0.5574 0.3216000 0.9342000 
1 1 1   19    1   62 o   2.7690   0.5018   2.2310   0.9037   3.3060   0.4366 -1.076000 1.004000 
1 1 1   19    1   63 o   2.1230   0.5645   2.5300   0.9288   1.7150   0.6417 0.8148000 1.129000 
1 1 1   19    1   64 o   1.5630   0.5040   2.1350   0.8866   0.9899   0.4797 1.146000 1.008000 
1 1 1   19    1   65 o   1.5020   0.4512   1.8550   0.7283   1.1500   0.5329 0.7056000 0.9024000 
1 1 1   19    1   66 o   3.1850   0.4218   2.5760   0.7354   3.7950   0.4134 -1.219000 0.8436000 
1 1 1   19    1   67 o   3.4390   0.3808   3.2530   0.6294   3.6250   0.4288 -0.3718000 0.7616000 
1 1 1   19    1   68 o   4.1720   0.3379   3.6210   0.5623   4.7230   0.3750 -1.102000 0.6758000 
1 1 1   19    1   69 o   2.4020   0.4450   1.8500   0.7202   2.9540   0.5228 -1.104000 0.8899000 
1 1 1   19    1   70 o   1.4510   0.4411   1.6060   0.6806   1.2960   0.5614 0.3108000 0.8822000 
1 1 1   19    1   71 o   3.2810   0.3947   3.2740   0.6700   3.2880   0.4176 -0.1381000E-01 0.7895000 
1 1 1   19    1   72 o   2.2110   0.4719   1.9100   0.7661   2.5120   0.5511 -0.6017000 0.9437000 
1 1 1   19    1   73 o   2.6680   0.3740   3.2420   0.4623   2.0930   0.5880 1.149000 0.7480000 
1 1 1   19    1   74 o   1.8610   0.4098   1.3500   0.5728   2.3730   0.5861 -1.023000 0.8196000 
1 1 1   19    1   75 o   1.3200   0.4276   1.1020   0.5130   1.5380   0.6842 -0.4355000 0.8552000 
1 1 1   19    1   76 o   1.5680   0.4481   1.6820   0.6229   1.4530   0.6443 0.2284000 0.8962000 
1 1 1   19    1   77 o   2.5670   0.4427   2.8640   0.5098   2.2700   0.7240 0.5944000 0.8855000 
1 1 1   19    1   78 o   1.1910   0.3825   1.1830   0.5398   1.1990   0.5420 -0.1501000E-01 0.7650000 
1 1 1   19    1   79 f   1.5270   0.4312   1.4900   0.6104   1.5650   0.6092 -0.7517000E-01 0.8624000 
1 1 1   19    1   80 o   1.5640   0.4337   1.7320   0.6466   1.3970   0.5781 0.3344000 0.8673000 
1 1 1   19    1   81 o   1.7500   0.4398   1.9320   0.6417   1.5680   0.6016 0.3638000 0.8796000 
1 1 1   19    1   82 o   1.4400   0.4113   1.1950   0.5442   1.6860   0.6169 -0.4908000 0.8227000 
1 1 1   19    1   83 f   1.9520   0.4226   2.5530   0.6154   1.3520   0.5793 1.201000 0.8452000 
1 1 1   19    1   84 o   1.5680   0.4185   1.1810   0.5511   1.9540   0.6300 -0.7726000 0.8370000 
1 1 1   19    1   85 f   1.1830   0.3833   1.2430   0.5651   1.1240   0.5180 0.1190000 0.7666000 
1 1 1   19    1   86 o   1.8720   0.4501   2.1500   0.6589   1.5950   0.6134 0.5550000 0.9002000 
1 1 1   19    1   87 o   1.9420   0.4546   1.8370   0.6585   2.0470   0.6271 -0.2098000 0.9093000 
1 1 1   19    1   88 o   1.6750   0.4345   1.3450   0.5942   2.0050   0.6340 -0.6606000 0.8689000 
1 1 1   19    3    0 o   1.3540   0.5785   1.3540   0.5785   1.3540   0.5785 0.000000 0.000000 
1 1 1   19    3    1 o   1.5930   0.4471   1.4340   0.6400   1.7530   0.6244 -0.3184000 0.8942000 
1 1 1   19    3    2 o   3.0890   0.4027   2.9680   0.6673   3.2110   0.4510 -0.2433000 0.8054000 
1 1 1   19    3    3 o   5.0100   0.2588   4.8220   0.4258   5.1990   0.2942 -0.3767000 0.5176000 
1 1 1   19    3    4 o   2.6020   0.4099   2.9880   0.5271   2.2150   0.6278 0.7728000 0.8197000 
1 1 1   19    3    5 o   4.4390   0.2673   4.2350   0.3611   4.6430   0.3944 -0.4085000 0.5347000 
1 1 1   19    3    6 o   2.3970   0.4557   2.0180   0.6420   2.7760   0.6471 -0.7577000 0.9115000 
1 1 1   19    3    7 o   4.6370   0.2608   4.7410   0.3335   4.5330   0.4010 0.2076000 0.5216000 
1 1 1   19    3    8 o   1.4610   0.4239   1.6630   0.6355   1.2590   0.5612 0.4039000 0.8478000 
1 1 1   19    3    9 o   4.1680   0.2894   4.2800   0.4422   4.0550   0.3733 0.2247000 0.5787000 
1 1 1   19    3   10 o   1.8160   0.4598   2.3020   0.7200   1.3300   0.5720 0.9722000 0.9196000 
1 1 1   19    3   11 o   3.2540   0.4031   2.5500   0.7166   3.9570   0.3694 -1.407000 0.8062000 
1 1 1   19    3   12 o   3.1160   0.3623   3.6300   0.4632   2.6030   0.5573 1.027000 0.7246000 
1 1 1   19    3   13 o   5.4630   0.2107   5.5480   0.3098   5.3790   0.2857 0.1692000 0.4214000 
1 1 1   19    3   14 o   3.8530   0.2852   4.2380   0.3881   3.4680   0.4180 0.7694000 0.5704000 
1 1 1   19    3   15 o   2.5050   0.4696   2.7080   0.7294   2.3020   0.5918 0.4064000 0.9393000 
1 1 1   19    3   16 o   4.9250   0.2629   4.9810   0.4288   4.8690   0.3042 0.1118000 0.5257000 
1 1 1   19    3   17 o   5.5720   0.2968   5.7550   0.5205   5.3900   0.2854 0.3649000 0.5936000 
1 1 1   19    3   18 o   7.3100   0.2425   7.2180   0.4316   7.4020   0.2210 -0.1837000 0.4849000 
1 1 1   19    3   19 o   1.5760   0.4805   2.2030   0.8437   0.9490   0.4600 1.254000 0.9609000 
1 1 1   19    3   20 o   5.9720   0.2901   6.3570   0.5126   5.5860   0.2718 0.7716000 0.5803000 
1 1 1   19    3   21 o   4.8760   0.3730   4.5970   0.6900   5.1560   0.2836 -0.5595000 0.7460000 
1 1 1   19    3   22 o   3.9720   0.4218   4.0940   0.7397   3.8510   0.4054 0.2436000 0.8435000 
1 1 1   19    3   23 o   2.1120   0.5085   1.9600   0.7813   2.2640   0.6509 -0.3032000 1.017000 
1 1 1   19    3   24 o   3.2700   0.6069   2.7220   0.8554   3.8180   0.8612 -1.096000 1.214000 
1 1 1   19    3   25 o   2.5590   0.5799   2.5460   0.8519   2.5720   0.7872 -0.2563000E-01 1.160000 
1 1 1   19    3   26 o   5.1750   0.2775   5.4120   0.4804   4.9380   0.2782 0.4733000 0.5551000 
1 1 1   19    3   27 o   2.2660   0.5521   2.7160   0.9262   1.8170   0.6012 0.8988000 1.104000 
1 1 1   19    3   28 o   1.2020   0.5288  ?   ?    1.2020   0.5288      ?      ? 
1 1 1   19    3   29 o   1.1090   0.5044  ?   ?    1.1090   0.5044      ?      ? 
1 1 1   19    3   30 o   2.5710   0.4944   2.9050   0.8222   2.2360   0.5494 0.6685000 0.9889000 
1 1 1   19    3   31 o   1.7780   0.5009   1.9250   0.8147   1.6310   0.5831 0.2941000 1.002000 
1 1 1   19    3   32 o   2.3430   0.5161   2.3940   0.8658   2.2920   0.5620 0.1016000 1.032000 
1 1 1   19    3   33 f   5.5450   0.2957   5.0970   0.5458   5.9920   0.2276 -0.8945000 0.5914000 
1 1 1   19    3   34 o   5.4530   0.2744   5.6200   0.4971   5.2860   0.2326 0.3336000 0.5488000 
1 1 1   19    3   35 o   1.4320   0.4579   1.8430   0.7878   1.0220   0.4671 0.8212000 0.9159000 
1 1 1   19    3   36 o   2.0980   0.4822   2.2190   0.8233   1.9770   0.5022 0.2425000 0.9644000 
1 1 1   19    3   37 o   1.3120   0.4620   1.9170   0.8548   0.7083   0.3506 1.208000 0.9239000 
1 1 1   19    3   38 o   4.3460   0.3288   4.3510   0.6213   4.3410   0.2156 0.9448000E-02 0.6576000 
1 1 1   19    3   39 o   1.7670   0.4691   2.1240   0.8112   1.4100   0.4711 0.7138000 0.9381000 
1 1 1   19    3   40 o   2.2880   0.5763   2.1730   0.8112   2.4040   0.8187 -0.2307000 1.153000 
1 1 1   19    3   41 o   2.9110   0.5488   3.5790   0.7282   2.2430   0.8213 1.336000 1.098000 
1 1 1   19    3   42 o   3.9170   0.4634   3.9580   0.6361   3.8770   0.6740 0.8088000E-01 0.9268000 
1 1 1   19    3   43 o   2.6990   0.5816   2.5790   0.8176   2.8180   0.8273 -0.2391000 1.163000 
1 1 1   19    3   44 o   1.4860   0.4894   1.4000   0.6643   1.5730   0.7187 -0.1723000 0.9787000 
1 1 1   19    3   45 o   2.0110   0.5223   2.7190   0.8351   1.3030   0.6277 1.416000 1.045000 
1 1 1   19    3   46 o   4.1480   0.4702   4.6440   0.5764   3.6530   0.7430 0.9912000 0.9404000 
1 1 1   19    3   47 o   5.0150   0.3942   4.7550   0.5903   5.2760   0.5225 -0.5209000 0.7884000 
1 1 1   19    3   48 o   7.6480   0.2687   7.3440   0.3803   7.9530   0.3796 -0.6086000 0.5373000 
1 1 1   19    3   49 o   2.2090   0.5763   1.9130   0.7868   2.5060   0.8422 -0.5928000 1.153000 
1 1 1   19    3   50 o   4.9980   0.3993   4.7710   0.5885   5.2250   0.5397 -0.4537000 0.7985000 
1 1 1   19    3   51 o   2.9440   0.6673   2.8740   0.8429   3.0140   1.0350 -0.1403000 1.335000 
1 1 1   19    3   52 o   3.1000   0.6568   2.3020   0.8337   3.8980   1.0150 -1.596000 1.314000 
1 1 1   19    3   53 o   2.3700   0.6139   2.7670   0.9248   1.9740   0.8076 0.7927000 1.228000 
1 1 1   19    3   54 f   2.4480   0.6132   2.9170   0.9260   1.9800   0.8041 0.9372000 1.226000 
1 1 1   19    3   55 f   2.5970   0.6367   3.3600   0.9907   1.8350   0.8001 1.525000 1.273000 
1 1 1   19    3   56 o   2.5850   0.6381   2.5960   0.9120   2.5750   0.8927 0.2098000E-01 1.276000 
1 1 1   19    3   57 o   1.8510   0.5683   1.9110   0.8158   1.7910   0.7914 0.1195000 1.137000 
1 1 1   19    3   58 o   3.3910   0.6201   3.8390   0.6851   2.9420   1.0340 0.8977000 1.240000 
1 1 1   19    3   59 o   2.8630   0.6573   2.3060   0.8454   3.4200   1.0070 -1.113000 1.315000 
1 1 1   19    3   60 o   1.9290   0.5659   1.9620   0.8006   1.8960   0.7999 0.6613000E-01 1.132000 
1 1 1   19    3   61 o   2.9590   0.5674   2.7210   0.8105   3.1960   0.7944 -0.4754000 1.135000 
1 1 1   19    3   62 o   2.2200   0.5582   1.6140   0.7246   2.8260   0.8493 -1.213000 1.116000 
1 1 1   19    3   63 o   3.4340   0.5423   2.7770   0.8011   4.0910   0.7311 -1.314000 1.085000 
1 1 1   19    3   64 o   1.9020   0.5663   1.8520   0.7699   1.9520   0.8306 -0.9997000E-01 1.133000 
1 1 1   19    3   65 o   2.7650   0.4417   2.7920   0.7946   2.7380   0.3862 0.5414000E-01 0.8835000 
1 1 1   19    3   66 o   1.4910   0.4586   1.9530   0.7875   1.0280   0.4704 0.9253000 0.9172000 
1 1 1   19    3   67 o   1.4800   0.4299   1.3610   0.6543   1.5980   0.5579 -0.2371000 0.8599000 
1 1 1   19    3   68 o   2.0620   0.4982   2.7990   0.8435   1.3260   0.5302 1.473000 0.9963000 
1 1 1   19    3   69 o   2.0740   0.4569   1.8890   0.7641   2.2590   0.5012 -0.3701000 0.9138000 
1 1 1   19    3   70 o   1.6630   0.4704   1.7880   0.7549   1.5390   0.5614 0.2491000 0.9408000 
1 1 1   19    3   71 o   1.5670   0.3987   1.3290   0.5553   1.8050   0.5722 -0.4763000 0.7973000 
1 1 1   19    3   72 o   1.8480   0.4154   2.0550   0.5978   1.6400   0.5770 0.4147000 0.8308000 
1 1 1   19    3   73 o   1.4730   0.4082   1.5780   0.5976   1.3680   0.5562 0.2098000 0.8164000 
1 1 1   19    3   74 o   2.1960   0.3891   1.7330   0.6129   2.6580   0.4796 -0.9248000 0.7783000 
1 1 1   19    3   75 o   3.1330   0.3124   2.7940   0.5041   3.4720   0.3690 -0.6776000 0.6247000 
1 1 1   19    3   76 o   1.4890   0.4075   1.8690   0.6390   1.1090   0.5058 0.7601000 0.8150000 
1 1 1   19    3   77 o   1.2710   0.3958   1.3570   0.5854   1.1860   0.5330 0.1710000 0.7917000 
1 1 1   19    3   78 o   1.8520   0.4266   1.4120   0.5963   2.2920   0.6101 -0.8794000 0.8531000 
1 1 1   19    3   79 o   1.3830   0.4466   1.6140   0.7218   1.1530   0.5260 0.4610000 0.8931000 
1 1 1   19    3   80 o   1.6550   0.4591   1.4950   0.6758   1.8140   0.6214 -0.3192000 0.9181000 
1 1 1   19    3   81 o   1.7990   0.4447   1.8410   0.6377   1.7580   0.6198 0.8323000E-01 0.8893000 
1 1 1   19    3   82 o   1.6740   0.4491   1.6840   0.6499   1.6650   0.6198 0.1971000E-01 0.8981000 
1 1 1   19    3   83 o   1.9220   0.6002   1.3510   0.5946   2.4930   1.0430 -1.142000 1.200000 
1 1 1   19    3   84 o   2.1300   0.6342   1.4980   0.6181   2.7620   1.1080 -1.264000 1.268000 
1 1 1   19    3   85 f   2.2950   0.5689   1.6140   0.6334   2.9760   0.9453 -1.363000 1.138000 
1 1 1   19    3   86 o   1.3260   0.4072   1.5010   0.6166   1.1510   0.5322 0.3504000 0.8145000 
1 1 1   19    3   87 o   1.6850   0.4412   2.0220   0.6639   1.3480   0.5813 0.6736000 0.8825000 
1 1 1   19    5    0 o   3.7720   0.4456   3.7720   0.4456   3.7720   0.4456 0.000000 0.000000 
1 1 1   19    5    1 o   2.4660   0.4759   2.5430   0.7236   2.3890   0.6182 0.1540000 0.9517000 
1 1 1   19    5    2 o   2.2580   0.4842   2.5100   0.7282   2.0050   0.6385 0.5053000 0.9685000 
1 1 1   19    5    3 o   3.8380   0.3437   3.7040   0.5592   3.9720   0.3997 -0.2682000 0.6873000 
1 1 1   19    5    4 o   3.8480   0.3136   4.5590   0.3572   3.1380   0.5155 1.421000 0.6271000 
1 1 1   19    5    5 o   3.5730   0.3817   3.5510   0.5119   3.5940   0.5662 -0.4267000E-01 0.7633000 
1 1 1   19    5    6 o   1.5850   0.4721   1.4670   0.6357   1.7020   0.6981 -0.2350000 0.9442000 
1 1 1   19    5    7 o   3.2010   0.4042   3.1270   0.5678   3.2750   0.5754 -0.1476000 0.8084000 
1 1 1   19    5    8 o   2.3140   0.4733   2.3910   0.7020   2.2360   0.6352 0.1543000 0.9467000 
1 1 1   19    5    9 o   7.5750   0.1763   7.2680   0.2738   7.8810   0.2223 -0.6132000 0.3526000 
1 1 1   19    5   10 o   2.5710   0.4411   3.0000   0.5787   2.1410   0.6658 0.8587000 0.8821000 
1 1 1   19    5   11 o   8.3220   0.1708   8.1930   0.2610   8.4510   0.2203 -0.2581000 0.3415000 
1 1 1   19    5   12 o   1.3840   0.4252   1.2860   0.5905   1.4820   0.6120 -0.1955000 0.8504000 
1 1 1   19    5   13 o   6.8900   0.1970   6.5180   0.3164   7.2620   0.2348 -0.7441000 0.3940000 
1 1 1   19    5   14 o   2.1930   0.4288   2.9870   0.6208   1.3990   0.5918 1.588000 0.8577000 
1 1 1   19    5   15 o   3.9750   0.3018   3.9770   0.4676   3.9730   0.3816 0.3617000E-02 0.6035000 
1 1 1   19    5   16 o   2.7080   0.4281   2.8500   0.6361   2.5660   0.5730 0.2840000 0.8562000 
1 1 1   19    5   17 o   5.7830   0.2177   5.8990   0.3381   5.6670   0.2743 0.2324000 0.4354000 
1 1 1   19    5   18 o   1.7710   0.5325   2.0750   0.8642   1.4660   0.6225 0.6097000 1.065000 
1 1 1   19    5   19 o   1.5550   0.5014   2.0590   0.8659   1.0510   0.5059 1.008000 1.003000 
1 1 1   19    5   20 o   4.3320   0.5039   4.1300   0.8084   4.5330   0.6018 -0.4031000 1.008000 
1 1 1   19    5   21 o   6.7540   0.2381   6.7010   0.3125   6.8060   0.3593 -0.1053000 0.4762000 
1 1 1   19    5   22 o   4.1670   0.3533   4.3680   0.4402   3.9660   0.5526 0.4024000 0.7065000 
1 1 1   19    5   23 o   5.9570   0.2720   5.7630   0.3611   6.1510   0.4068 -0.3875000 0.5440000 
1 1 1   19    5   24 o   5.1820   0.2448   5.6270   0.3666   4.7360   0.3244 0.8908000 0.4895000 
1 1 1   19    5   25 o   3.2700   0.5390   3.2430   0.9716   3.2970   0.4668 -0.5367000E-01 1.078000 
1 1 1   19    5   26 o   3.3120   0.5207   2.5340   0.9720   4.0900   0.3740 -1.555000 1.041000 
1 1 1   19    5   27 o   4.2160   0.3596  ?   ?    4.2160   0.3596      ?      ? 
1 1 1   19    5   28 o   4.3830   0.3468  ?   ?    4.3830   0.3468      ?      ? 
1 1 1   19    5   29 o   6.5950   0.3437   6.5490   0.6431   6.6420   0.2431 -0.9302000E-01 0.6875000 
1 1 1   19    5   30 o   5.4930   0.3851   5.2100   0.7203   5.7760   0.2726 -0.5658000 0.7702000 
1 1 1   19    5   31 o   6.5670   0.3293   6.2600   0.6067   6.8740   0.2562 -0.6134000 0.6585000 
1 1 1   19    5   32 o   1.3410   0.4587   1.6770   0.7745   1.0050   0.4915 0.6713000 0.9173000 
1 1 1   19    5   33 o   3.3730   0.4930   3.5620   0.8241   3.1850   0.5413 0.3772000 0.9859000 
1 1 1   19    5   34 o   5.0720   0.3370   5.3390   0.5916   4.8040   0.3229 0.5346000 0.6739000 
1 1 1   19    5   35 o   2.3710   0.5465   2.4160   0.9061   2.3270   0.6112 0.8850000E-01 1.093000 
1 1 1   19    5   36 f   7.3660   0.3021   7.1010   0.4774   7.6310   0.3703 -0.5302000 0.6041000 
1 1 1   19    5   37 o   3.2080   0.6269   2.8410   0.9821   3.5760   0.7793 -0.7354000 1.254000 
1 1 1   19    5   38 o   2.7190   0.5816   3.3020   0.8144   2.1350   0.8305 1.167000 1.163000 
1 1 1   19    5   39 o   6.1340   0.3332   5.8200   0.5075   6.4490   0.4319 -0.6289000 0.6664000 
1 1 1   19    5   40 o   2.8520   0.6074   2.7040   0.8698   2.9990   0.8479 -0.2948000 1.215000 
1 1 1   19    5   41 o   3.0020   0.6031   3.2350   0.8331   2.7700   0.8722 0.4657000 1.206000 
1 1 1   19    5   42 o   3.4160   0.5733   3.7400   0.7519   3.0920   0.8655 0.6478000 1.147000 
1 1 1   19    5   43 o   2.5450   0.5761   1.8400   0.7956   3.2500   0.8334 -1.410000 1.152000 
1 1 1   19    5   44 o   6.2100   0.3240   5.7670   0.4991   6.6530   0.4133 -0.8861000 0.6480000 
1 1 1   19    5   45 o   3.6450   0.5220   2.9250   0.8278   4.3640   0.6361 -1.439000 1.044000 
1 1 1   19    5   46 o   2.8210   0.5719   2.1300   0.8529   3.5120   0.7621 -1.381000 1.144000 
1 1 1   19    5   47 o   3.9340   0.4897   3.8730   0.7035   3.9940   0.6814 -0.1214000 0.9794000 
1 1 1   19    5   48 o   2.5170   0.6386   1.8970   0.7980   3.1370   0.9971 -1.241000 1.277000 
1 1 1   19    5   49 o   6.9140   0.3561   6.4400   0.4449   7.3890   0.5562 -0.9496000 0.7122000 
1 1 1   19    5   50 o   3.2090   0.5931   4.0250   0.6777   2.3920   0.9736 1.633000 1.186000 
1 1 1   19    5   51 o   2.5420   0.6198   2.5860   0.8715   2.4990   0.8814 0.8723000E-01 1.240000 
1 1 1   19    5   52 o   1.9820   0.5718   1.8420   0.7999   2.1220   0.8173 -0.2805000 1.144000 
1 1 1   19    5   53 o   1.8270   0.5865   1.8580   0.8798   1.7950   0.7759 0.6314000E-01 1.173000 
1 1 1   19    5   54 o   2.3330   0.6615   2.3730   1.0190   2.2930   0.8441 0.7966000E-01 1.323000 
1 1 1   19    5   55 o   1.7310   0.5370   1.6650   0.7430   1.7980   0.7756 -0.1335000 1.074000 
1 1 1   19    5   56 o   2.2730   0.5657   2.7000   0.8127   1.8460   0.7871 0.8542000 1.131000 
1 1 1   19    5   57 o   2.4930   0.6335   2.3180   0.8242   2.6680   0.9622 -0.3507000 1.267000 
1 1 1   19    5   58 o   2.9020   0.6362   2.9760   0.8132   2.8270   0.9786 0.1493000 1.272000 
1 1 1   19    5   59 o   2.3710   0.5992   2.1980   0.8144   2.5440   0.8791 -0.3462000 1.198000 
1 1 1   19    5   60 o   5.0120   0.3707   4.7780   0.5157   5.2470   0.5326 -0.4692000 0.7414000 
1 1 1   19    5   61 o   1.9080   0.5561   1.6710   0.7347   2.1460   0.8351 -0.4746000 1.112000 
1 1 1   19    5   62 o   2.7830   0.5992   1.4980   0.6972   4.0680   0.9748 -2.571000 1.198000 
1 1 1   19    5   63 o   4.4150   0.4521   4.4100   0.6251   4.4200   0.6534 -0.1009000E-01 0.9043000 
1 1 1   19    5   64 o   2.8920   0.6191   3.6220   0.8983   2.1610   0.8522 1.461000 1.238000 
1 1 1   19    5   65 o   2.9800   0.6382   2.8970   0.9388   3.0620   0.8648 -0.1652000 1.276000 
1 1 1   19    5   66 o   2.5980   0.6159   2.0530   0.8354   3.1430   0.9053 -1.090000 1.232000 
1 1 1   19    5   67 o   2.7310   0.6254   2.4510   0.8407   3.0120   0.9260 -0.5609000 1.251000 
1 1 1   19    5   68 o   1.4880   0.4878   1.2510   0.6070   1.7250   0.7637 -0.4736000 0.9756000 
1 1 1   19    5   69 o   2.7770   0.5858   2.9210   0.7718   2.6330   0.8815 0.2882000 1.172000 
1 1 1   19    5   70 o   2.2670   0.5683   2.5960   0.7660   1.9390   0.8397 0.6574000 1.137000 
1 1 1   19    5   71 o   2.3620   0.5541   2.8930   0.7550   1.8310   0.8112 1.062000 1.108000 
1 1 1   19    5   72 o   2.7440   0.5872   2.9730   0.7401   2.5140   0.9118 0.4589000 1.174000 
1 1 1   19    5   73 o   2.2970   0.4447   1.5310   0.5305   3.0630   0.7137 -1.532000 0.8893000 
1 1 1   19    5   74 o   1.6460   0.4531   1.4520   0.5369   1.8410   0.7301 -0.3898000 0.9063000 
1 1 1   19    5   75 o   1.9780   0.4980   1.7740   0.5583   2.1810   0.8248 -0.4078000 0.9959000 
1 1 1   19    5   76 o   1.7940   0.4917   1.6290   0.5766   1.9600   0.7967 -0.3311000 0.9834000 
1 1 1   19    5   77 o   1.3180   0.4256   1.1030   0.5122   1.5340   0.6799 -0.4309000 0.8512000 
1 1 1   19    5   78 o   2.1060   0.4951   2.1410   0.6341   2.0700   0.7605 0.7044000E-01 0.9902000 
1 1 1   19    5   79 o   2.0660   0.4779   2.4200   0.6226   1.7130   0.7251 0.7063000 0.9558000 
1 1 1   19    5   80 o   2.2370   0.5026   2.5790   0.6620   1.8960   0.7564 0.6825000 1.005000 
1 1 1   19    5   81 o   1.6780   0.4834   1.5270   0.6209   1.8300   0.7412 -0.3031000 0.9669000 
1 1 1   19    5   82 o   1.9550   0.4967   1.3920   0.5840   2.5180   0.8035 -1.126000 0.9933000 
1 1 1   19    5   83 o   1.4490   0.4322   1.6510   0.6134   1.2470   0.6090 0.4038000 0.8644000 
1 1 1   19    5   84 o   1.7280   0.5110   1.7770   0.7321   1.6790   0.7132 0.9811000E-01 1.022000 
1 1 1   19    5   85 o   2.8660   0.5258   3.0010   0.7410   2.7310   0.7460 0.2706000 1.052000 
1 1 1   19    5   86 o   1.9510   0.5020   1.5360   0.6166   2.3670   0.7923 -0.8307000 1.004000 
1 1 1   19    7    0 o   1.6880   0.7320   1.6880   0.7320   1.6880   0.7320 0.000000 0.000000 
1 1 1   19    7    1 o   1.8560   0.5125   1.7190   0.7420   1.9930   0.7070 -0.2746000 1.025000 
1 1 1   19    7    2 f   2.0210   0.4753   2.5180   0.6894   1.5240   0.6544 0.9941000 0.9505000 
1 1 1   19    7    3 o   8.7860   0.1816   9.0510   0.2491   8.5200   0.2645 0.5313000 0.3633000 
1 1 1   19    7    4 o   1.5530   0.4890   1.5210   0.6515   1.5840   0.7294 -0.6302000E-01 0.9780000 
1 1 1   19    7    5 o   7.8400   0.2404   7.8340   0.2599   7.8460   0.4046 -0.1222000E-01 0.4809000 
1 1 1   19    7    6 o   6.3350   0.2232   6.4490   0.2911   6.2220   0.3384 0.2271000 0.4464000 
1 1 1   19    7    7 o   4.9470   0.2569   4.7670   0.3726   5.1270   0.3538 -0.3598000 0.5138000 
1 1 1   19    7    8 o   6.6790   0.2034   6.6330   0.2963   6.7250   0.2786 -0.9165000E-01 0.4067000 
1 1 1   19    7    9 o   3.6580   0.3492   3.2660   0.5496   4.0500   0.4309 -0.7837000 0.6984000 
1 1 1   19    7   10 o   3.4470   0.3540   3.2380   0.5210   3.6550   0.4794 -0.4171000 0.7080000 
1 1 1   19    7   11 o   1.5800   0.4539   1.2270   0.5655   1.9330   0.7100 -0.7062000 0.9077000 
1 1 1   19    7   12 o   3.1690   0.4008   2.9510   0.5521   3.3860   0.5811 -0.4359000 0.8016000 
1 1 1   19    7   13 o   4.0460   0.3247   3.5390   0.4844   4.5540   0.4326 -1.015000 0.6494000 
1 1 1   19    7   14 o   3.2390   0.5282   3.4020   0.8817   3.0750   0.5820 0.3275000 1.056000 
1 1 1   19    7   15 o   5.9970   0.3483   5.7960   0.6207   6.1970   0.3163 -0.4012000 0.6966000 
1 1 1   19    7   16 o   4.3770   0.2868   4.3610   0.3727   4.3920   0.4360 -0.3069000E-01 0.5736000 
1 1 1   19    7   17 o   2.4820   0.5045   2.7440   0.6065   2.2190   0.8063 0.5254000 1.009000 
1 1 1   19    7   18 o   5.1960   0.2483   5.6010   0.3142   4.7910   0.3845 0.8104000 0.4966000 
1 1 1   19    7   19 o   3.1890   0.4066   2.5550   0.6521   3.8230   0.4859 -1.268000 0.8133000 
1 1 1   19    7   20 o   5.1700   0.3890   5.3370   0.6720   5.0040   0.3921 0.3329000 0.7780000 
1 1 1   19    7   21 o   2.2470   0.5744   2.3170   0.9066   2.1780   0.7058 0.1386000 1.149000 
1 1 1   19    7   22 o   5.4760   0.2409   5.2200   0.3279   5.7320   0.3528 -0.5120000 0.4817000 
1 1 1   19    7   23 o   1.8650   0.4780   2.1610   0.6770   1.5690   0.6750 0.5921000 0.9560000 
1 1 1   19    7   24 o   7.1440   0.2261   7.1790   0.2576   7.1090   0.3717 0.6976000E-01 0.4522000 
1 1 1   19    7   25 o   2.0720   0.5270   1.6190   0.6394   2.5240   0.8378 -0.9051000 1.054000 
1 1 1   19    7   26 o   4.6650   0.2912   4.5510   0.4084   4.7790   0.4153 -0.2278000 0.5825000 
1 1 1   19    7   27 o   5.4240   0.2523   5.3850   0.3483   5.4620   0.3652 -0.7714000E-01 0.5047000 
1 1 1   19    7   28 o   2.5670   0.4751   2.5320   0.6195   2.6020   0.7204 -0.6969000E-01 0.9501000 
1 1 1   19    7   29 o   1.6950   0.4705   1.8080   0.6602   1.5820   0.6706 0.2263000 0.9411000 
1 1 1   19    7   30 o   2.9350   0.4757   3.2930   0.4703   2.5780   0.8271 0.7149000 0.9515000 
1 1 1   19    7   31 o   3.1580   0.4523   3.3630   0.4810   2.9530   0.7661 0.4100000 0.9046000 
1 1 1   19    7   32 o   1.8100   0.4508   2.2050   0.6337   1.4140   0.6413 0.7905000 0.9016000 
1 1 1   19    7   33 o   2.7370   0.4401   3.0970   0.5073   2.3770   0.7192 0.7200000 0.8801000 
1 1 1   19    7   34 o   3.6460   0.5687   4.5470   0.9151   2.7440   0.6756 1.803000 1.137000 
1 1 1   19    7   35 o   1.7010   0.5559   2.0370   0.9238   1.3660   0.6186 0.6714000 1.112000 
1 1 1   19    7   36 o   8.0840   0.3199   8.6820   0.4957   7.4870   0.4046 1.195000 0.6398000 
1 1 1   19    7   37 o   3.2610   0.6579   3.5410   0.9830   2.9820   0.8746 0.5586000 1.316000 
1 1 1   19    7   38 o   3.2430   0.5931   2.3920   0.9638   4.0940   0.6916 -1.703000 1.186000 
1 1 1   19    7   39 o   1.9200   0.5763   1.6560   0.7853   2.1840   0.8437 -0.5282000 1.153000 
1 1 1   19    7   40 o   1.9610   0.6012   2.0080   0.8890   1.9140   0.8096 0.9439000E-01 1.202000 
1 1 1   19    7   41 o   2.6260   0.6122   3.2400   0.9100   2.0120   0.8193 1.228000 1.224000 
1 1 1   19    7   42 o   1.8490   0.5645   2.2140   0.8902   1.4830   0.6946 0.7309000 1.129000 
1 1 1   19    7   43 o   2.1500   0.6099   2.4190   0.9215   1.8810   0.7991 0.5387000 1.220000 
1 1 1   19    7   44 o   2.8150   0.6887   2.1930   0.9186   3.4380   1.0260 -1.245000 1.377000 
1 1 1   19    7   45 o   2.0630   0.6320   1.8440   0.8338   2.2820   0.9500 -0.4379000 1.264000 
1 1 1   19    7   46 o   3.5010   0.6555   4.0330   0.8254   2.9690   1.0190 1.064000 1.311000 
1 1 1   19    7   47 o   2.0350   0.6010   2.0340   0.8631   2.0360   0.8366 -0.1481000E-02 1.202000 
1 1 1   19    7   48 o   1.8980   0.5481   1.4930   0.7169   2.3030   0.8294 -0.8097000 1.096000 
1 1 1   19    7   49 o   1.9600   0.5786   1.7910   0.8023   2.1290   0.8338 -0.3377000 1.157000 
1 1 1   19    7   50 o   2.3730   0.6692   2.7990   1.0650   1.9460   0.8102 0.8530000 1.338000 
1 1 1   19    7   51 o   4.0360   0.6986  ?   ?    4.0360   0.6986      ?      ? 
1 1 1   19    7   52 o   4.3190   0.6863  ?   ?    4.3190   0.6863      ?      ? 
1 1 1   19    7   53 o   2.3510   0.8587  ?   ?    2.3510   0.8587      ?      ? 
1 1 1   19    7   54 o   2.1960   0.6547   2.3190   0.9973   2.0740   0.8485 0.2453000 1.309000 
1 1 1   19    7   55 o   2.6590   0.7208   2.8880   1.1360   2.4310   0.8879 0.4571000 1.442000 
1 1 1   19    7   56 o   2.2840   0.6944   2.8620   1.1220   1.7060   0.8178 1.156000 1.389000 
1 1 1   19    7   57 o   2.1590   0.6504   2.5320   0.9881   1.7870   0.8459 0.7446000 1.301000 
1 1 1   19    7   58 o   2.9410   0.7489   2.8160   1.0140   3.0650   1.1020 -0.2483000 1.498000 
1 1 1   19    7   59 o   4.7480   0.6354   3.8260   0.9873   5.6700   0.8002 -1.843000 1.271000 
1 1 1   19    7   60 o   3.7890   0.6326   4.0170   0.9233   3.5610   0.8651 0.4562000 1.265000 
1 1 1   19    7   61 o   3.4370   0.5899   3.3160   0.8835   3.5580   0.7820 -0.2429000 1.180000 
1 1 1   19    7   62 o   2.0050   0.5582   1.4680   0.6892   2.5420   0.8781 -1.074000 1.116000 
1 1 1   19    7   63 o   2.2040   0.5821   1.8960   0.7872   2.5120   0.8578 -0.6155000 1.164000 
1 1 1   19    7   64 o   2.1200   0.5916   1.8700   0.7675   2.3700   0.9006 -0.4996000 1.183000 
1 1 1   19    7   65 o   2.0700   0.5885   1.8060   0.7616   2.3340   0.8973 -0.5281000 1.177000 
1 1 1   19    7   66 o   2.9300   0.6039   3.1080   0.7896   2.7520   0.9139 0.3563000 1.208000 
1 1 1   19    7   67 o   2.5210   0.5983   2.8480   0.8155   2.1940   0.8755 0.6547000 1.197000 
1 1 1   19    7   68 o   1.6630   0.5105   2.0090   0.8126   1.3160   0.6181 0.6935000 1.021000 
1 1 1   19    7   69 o   2.4210   0.5772   2.2510   0.8422   2.5920   0.7895 -0.3414000 1.154000 
1 1 1   19    7   70 o   2.1350   0.5599   2.1200   0.8022   2.1510   0.7813 -0.3144000E-01 1.120000 
1 1 1   19    7   71 o   2.6410   0.5615   2.8410   0.8002   2.4410   0.7879 0.3998000 1.123000 
1 1 1   19    7   72 o   1.5350   0.4823   1.9110   0.7830   1.1580   0.5632 0.7530000 0.9645000 
1 1 1   19    7   73 o   2.6990   0.5872   2.4440   0.8034   2.9530   0.8565 -0.5085000 1.174000 
1 1 1   19    7   74 o   2.0710   0.5627   2.3100   0.8130   1.8320   0.7783 0.4781000 1.125000 
1 1 1   19    7   75 o   1.4580   0.4737   1.6010   0.7141   1.3150   0.6227 0.2861000 0.9474000 
1 1 1   19    7   76 o   1.6330   0.4530   1.5370   0.5503   1.7290   0.7197 -0.1926000 0.9060000 
1 1 1   19    7   77 o   2.0890   0.4697   1.3590   0.5438   2.8190   0.7659 -1.461000 0.9393000 
1 1 1   19    7   78 o   1.6780   0.4760   1.5090   0.5791   1.8470   0.7556 -0.3379000 0.9520000 
1 1 1   19    7   79 o   1.6630   0.4526   1.8270   0.6018   1.4990   0.6761 0.3284000 0.9051000 
1 1 1   19    7   80 o   1.9520   0.5107   1.6140   0.5981   2.2900   0.8280 -0.6754000 1.021000 
1 1 1   19    7   81 o   1.5310   0.4692   1.3530   0.5648   1.7090   0.7495 -0.3569000 0.9385000 
1 1 1   19    7   82 o   1.5690   0.4726   0.9677   0.4654   2.1700   0.8227 -1.202000 0.9452000 
1 1 1   19    7   83 o   1.7940   0.4890   1.6570   0.6276   1.9320   0.7500 -0.2746000 0.9779000 
1 1 1   19    7   84 o   1.9120   0.4887   1.8860   0.6358   1.9380   0.7423 -0.5221000E-01 0.9774000 
1 1 1   19    9    0 o   4.7200   0.4649   4.7200   0.4649   4.7200   0.4649 0.000000 0.000000 
1 1 1   19    9    1 o   4.9880   0.4387   4.8800   0.4436   5.0960   0.7571 -0.2167000 0.8775000 
1 1 1   19    9    2 o   1.6960   0.7086   1.6960   0.7086  ?   ?       ?      ? 
1 1 1   19    9    3 o   3.4850   0.6115   3.4850   0.6115  ?   ?       ?      ? 
1 1 1   19    9    4 f   1.9320   0.5239   1.9580   0.7304   1.9060   0.7512 0.5155000E-01 1.048000 
1 1 1   19    9    5 o   5.0250   0.3079   5.1770   0.3976   4.8730   0.4702 0.3036000 0.6157000 
1 1 1   19    9    6 o   2.3030   0.5284   1.7890   0.7142   2.8160   0.7789 -1.027000 1.057000 
1 1 1   19    9    7 o   1.5970   0.4834   1.5770   0.6686   1.6170   0.6985 -0.3939000E-01 0.9669000 
1 1 1   19    9    8 o   2.5630   0.5151   2.9900   0.6788   2.1350   0.7750 0.8548000 1.030000 
1 1 1   19    9    9 o   2.2090   0.4822   2.8260   0.6690   1.5920   0.6946 1.235000 0.9644000 
1 1 1   19    9   10 o   2.9510   0.5293   3.7370   0.7208   2.1660   0.7752 1.571000 1.059000 
1 1 1   19    9   11 o   2.9220   0.5516   2.2370   0.9146   3.6080   0.6170 -1.370000 1.103000 
1 1 1   19    9   12 o   1.5830   0.4870   1.5220   0.6601   1.6430   0.7161 -0.1212000 0.9739000 
1 1 1   19    9   13 o   3.1580   0.5266   2.4190   0.7241   3.8960   0.7647 -1.477000 1.053000 
1 1 1   19    9   14 o   2.2260   0.5582   2.2750   0.7313   2.1780   0.8435 0.9758000E-01 1.116000 
1 1 1   19    9   15 o   2.1380   0.5229   2.3680   0.7130   1.9080   0.7651 0.4602000 1.046000 
1 1 1   19    9   16 o   1.6280   0.4956   1.6650   0.6857   1.5920   0.7157 0.7234000E-01 0.9912000 
1 1 1   19    9   17 f   1.3720   0.4440   1.2710   0.5909   1.4730   0.6628 -0.2020000 0.8880000 
1 1 1   19    9   18 o   4.8240   0.3150   5.2490   0.3699   4.3980   0.5100 0.8518000 0.6300000 
1 1 1   19    9   19 o   1.7430   0.4951   1.4000   0.6271   2.0860   0.7662 -0.6863000 0.9902000 
1 1 1   19    9   20 o   6.2900   0.2414   6.2200   0.3124   6.3600   0.3681 -0.1400000 0.4827000 
1 1 1   19    9   21 o   1.9630   0.5190   1.6680   0.6788   2.2580   0.7852 -0.5907000 1.038000 
1 1 1   19    9   22 o   2.9280   0.4855   2.9150   0.6197   2.9400   0.7475 -0.2474000E-01 0.9710000 
1 1 1   19    9   23 o   2.7860   0.6698   3.1460   1.1070   2.4260   0.7546 0.7194000 1.340000 
1 1 1   19    9   24 o   2.3760   0.7732  ?   ?    2.3760   0.7732      ?      ? 
1 1 1   19    9   25 o   4.1590   0.5431  ?   ?    4.1590   0.5431      ?      ? 
1 1 1   19    9   26 o   2.9800   0.4758   2.9840   0.5949   2.9770   0.7429 0.7536000E-02 0.9517000 
1 1 1   19    9   27 o   1.9840   0.5358   1.7540   0.6687   2.2140   0.8373 -0.4594000 1.072000 
1 1 1   19    9   28 o   4.2570   0.5802   5.1810   0.3291   3.3330   1.1130 1.849000 1.160000 
1 1 1   19    9   29 o   2.0000   0.5507   1.8260   0.6687   2.1740   0.8753 -0.3484000 1.101000 
1 1 1   19    9   30 o   1.3670   0.4751   1.5000   0.7400   1.2350   0.5959 0.2656000 0.9501000 
1 1 1   19    9   31 o   3.4760   0.3714   2.9290   0.5237   4.0230   0.5267 -1.094000 0.7427000 
1 1 1   19    9   32 o   2.8020   0.4567   2.6020   0.5832   3.0020   0.7031 -0.4007000 0.9134000 
1 1 1   19    9   33 o   8.2730   0.1817   8.5360   0.2118   8.0110   0.2953 0.5253000 0.3634000 
1 1 1   19    9   34 o   3.4280   0.3706   2.7300   0.5266   4.1260   0.5214 -1.396000 0.7411000 
1 1 1   19    9   35 o   5.1800   0.2369   5.2980   0.2650   5.0610   0.3929 0.2375000 0.4739000 
1 1 1   19    9   36 o   1.7080   0.5087   1.1660   0.5224   2.2490   0.8731 -1.083000 1.017000 
1 1 1   19    9   37 o   2.1530   0.5280   1.9270   0.5686   2.3790   0.8899 -0.4525000 1.056000 
1 1 1   19    9   38 o   3.4780   0.4671   3.5820   0.3229   3.3730   0.8765 0.2084000 0.9341000 
1 1 1   19    9   39 o   2.9000   0.5378   2.8600   0.3914   2.9400   1.0020 -0.7992000E-01 1.076000 
1 1 1   19    9   40 o   2.0480   0.5561   1.1750   0.4875   2.9200   0.9996 -1.745000 1.112000 
1 1 1   19    9   41 o   2.0780   0.5803   1.4540   0.5281   2.7030   1.0340 -1.249000 1.161000 
1 1 1   19    9   42 o   3.3590   0.6181   2.5040   1.0360   4.2140   0.6746 -1.710000 1.236000 
1 1 1   19    9   43 o   3.7290   0.6077   5.2900   0.8722   2.1690   0.8465 3.121000 1.215000 
1 1 1   19    9   44 o   4.5610   0.5522   3.6250   0.9421   5.4960   0.5761 -1.872000 1.104000 
1 1 1   19    9   45 o   2.4330   0.6109   1.8670   0.8461   3.0000   0.8816 -1.133000 1.222000 
1 1 1   19    9   46 o   2.4200   0.6258   2.1460   0.9021   2.6930   0.8676 -0.5467000 1.252000 
1 1 1   19    9   47 o   3.4170   0.6313   2.9890   0.9698   3.8450   0.8087 -0.8557000 1.263000 
1 1 1   19    9   48 o   2.0530   0.5993   1.8460   0.8320   2.2610   0.8627 -0.4150000 1.199000 
1 1 1   19    9   49 f   3.5470   0.6858   3.1530   1.1770   3.9410   0.7048 -0.7878000 1.372000 
1 1 1   19    9   50 o   2.8570   0.6982   2.5720   1.0910   3.1430   0.8717 -0.5711000 1.396000 
1 1 1   19    9   51 o   3.4340   0.7379   3.4350   1.1740   3.4320   0.8947 0.3094000E-02 1.476000 
1 1 1   19    9   52 o   2.1300   0.6287   2.3160   0.9362   1.9430   0.8395 0.3726000 1.257000 
1 1 1   19    9   53 o   2.4130   0.6275   1.9330   0.8472   2.8930   0.9260 -0.9596000 1.255000 
1 1 1   19    9   54 o   2.5150   0.7149   1.9790   0.8584   3.0520   1.1430 -1.073000 1.430000 
1 1 1   19    9   55 o   1.8940   0.8366   1.8940   0.8366  ?   ?       ?      ? 
1 1 1   19    9   56 o   2.2130   0.6533   2.3850   0.9230   2.0400   0.9248 0.3457000 1.307000 
1 1 1   19    9   57 o   2.1970   0.6203   1.8250   0.8293   2.5690   0.9227 -0.7440000 1.241000 
1 1 1   19    9   58 o   2.1820   0.6287   2.3310   0.9138   2.0330   0.8637 0.2981000 1.257000 
1 1 1   19    9   59 o   3.4630   0.6123   4.3250   0.8020   2.6020   0.9254 1.723000 1.225000 
1 1 1   19    9   60 o   2.4440   0.6460   2.7600   0.9389   2.1290   0.8876 0.6305000 1.292000 
1 1 1   19    9   61 o   3.4020   0.6255   3.0900   0.9127   3.7150   0.8557 -0.6255000 1.251000 
1 1 1   19    9   62 o   3.1960   0.6107   3.7130   0.8200   2.6790   0.9052 1.034000 1.221000 
1 1 1   19    9   63 o   2.2920   0.6268   2.6190   0.9173   1.9640   0.8543 0.6555000 1.254000 
1 1 1   19    9   64 o   1.8600   0.5816   1.8020   0.8114   1.9180   0.8333 -0.1163000 1.163000 
1 1 1   19    9   65 o   2.8070   0.6378   3.0890   0.8865   2.5250   0.9173 0.5645000 1.276000 
1 1 1   19    9   66 o   2.6690   0.6196   2.0150   0.8484   3.3240   0.9032 -1.309000 1.239000 
1 1 1   19    9   67 o   2.0100   0.5874   2.4180   0.9040   1.6030   0.7502 0.8148000 1.175000 
1 1 1   19    9   68 o   3.5630   0.5412   3.8130   0.8131   3.3130   0.7144 0.5001000 1.082000 
1 1 1   19    9   69 o   1.8780   0.5703   1.8810   0.8185   1.8750   0.7943 0.6241000E-02 1.141000 
1 1 1   19    9   70 o   2.4130   0.6228   2.3630   0.8905   2.4640   0.8710 -0.1014000 1.246000 
1 1 1   19    9   71 o   2.3020   0.5853   1.8420   0.8015   2.7630   0.8530 -0.9210000 1.171000 
1 1 1   19    9   72 o   3.2050   0.5738   3.1230   0.8716   3.2860   0.7467 -0.1630000 1.148000 
1 1 1   19    9   73 o   1.6650   0.4536   1.2310   0.4475   2.0980   0.7890 -0.8673000 0.9071000 
1 1 1   19    9   74 o   1.6740   0.4373   1.5920   0.4602   1.7570   0.7437 -0.1650000 0.8746000 
1 1 1   19    9   75 o   2.4610   0.4389   2.2480   0.3735   2.6730   0.7944 -0.4257000 0.8779000 
1 1 1   19    9   76 o   2.0290   0.4968   1.7700   0.5779   2.2890   0.8082 -0.5193000 0.9935000 
1 1 1   19    9   77 o   2.1710   0.4884   2.1220   0.5717   2.2200   0.7921 -0.9722000E-01 0.9768000 
1 1 1   19    9   78 o   1.8330   0.5156   1.3490   0.5580   2.3180   0.8671 -0.9692000 1.031000 
1 1 1   19    9   79 o   1.9340   0.5264   1.5330   0.5807   2.3350   0.8781 -0.8021000 1.053000 
1 1 1   19    9   80 o   2.1870   0.5375   1.8360   0.6037   2.5390   0.8896 -0.7031000 1.075000 
1 1 1   19    9   81 o   1.9980   0.4980   1.9840   0.6049   2.0120   0.7913 -0.2760000E-01 0.9960000 
1 1 1   19   11    0 o   6.6090   0.4191   6.6090   0.4191   6.6090   0.4191 0.000000 0.000000 
1 1 1   19   11    1 o   2.0230   0.6135   1.9660   0.9231   2.0810   0.8085 -0.1153000 1.227000 
1 1 1   19   11    2 o   7.4180   0.3703   7.7330   0.6230   7.1020   0.4005 0.6307000 0.7406000 
1 1 1   19   11    3 o   4.8070   0.5526   5.3520   0.9196   4.2610   0.6129 1.091000 1.105000 
1 1 1   19   11    4 o   5.3310   0.3447   5.7120   0.4509   4.9500   0.5216 0.7615000 0.6895000 
1 1 1   19   11    5 o   2.9060   0.5697   3.2810   0.7454   2.5320   0.8617 0.7493000 1.139000 
1 1 1   19   11    6 o   8.1540   0.2754   8.4940   0.3418   7.8140   0.4319 0.6808000 0.5508000 
1 1 1   19   11    7 o   2.6170   0.7080   2.9740   1.0940   2.2600   0.8987 0.7139000 1.416000 
1 1 1   19   11    8 o   5.7600   0.3278   6.1930   0.4138   5.3280   0.5085 0.8650000 0.6556000 
1 1 1   19   11    9 f   4.9030   0.4101   4.5820   0.5228   5.2240   0.6319 -0.6423000 0.8201000 
1 1 1   19   11   10 o   2.4880   0.5914   2.6270   0.7726   2.3490   0.8956 0.2783000 1.183000 
1 1 1   19   11   11 o   4.6660   0.3867   4.5000   0.5264   4.8320   0.5666 -0.3319000 0.7734000 
1 1 1   19   11   12 o   2.2130   0.5672   1.6940   0.7267   2.7330   0.8710 -1.039000 1.134000 
1 1 1   19   11   13 o   5.6650   0.3258   5.7160   0.4127   5.6150   0.5043 0.1011000 0.6516000 
1 1 1   19   11   14 o   7.1460   0.2709   7.0250   0.3487   7.2660   0.4147 -0.2407000 0.5418000 
1 1 1   19   11   15 o   6.1170   0.3096   5.9740   0.4067   6.2610   0.4670 -0.2861000 0.6192000 
1 1 1   19   11   16 o   9.0070   0.2393   8.9750   0.2984   9.0390   0.3743 -0.6428000E-01 0.4787000 
1 1 1   19   11   17 o   6.0110   0.3164   6.1580   0.3761   5.8650   0.5090 0.2928000 0.6329000 
1 1 1   19   11   18 o   2.0830   0.5807   1.8310   0.7467   2.3350   0.8894 -0.5041000 1.161000 
1 1 1   19   11   19 o   6.3290   0.3074   6.4740   0.3681   6.1850   0.4924 0.2890000 0.6148000 
1 1 1   19   11   20 o   3.3880   0.5734   2.9650   0.8182   3.8100   0.8035 -0.8451000 1.147000 
1 1 1   19   11   21 o   5.3950   0.3689   5.0100   0.5230   5.7800   0.5204 -0.7708000 0.7378000 
1 1 1   19   11   22 o   3.4020   0.5477   3.2990   0.6916   3.5040   0.8495 -0.2050000 1.095000 
1 1 1   19   11   23 o   1.4120   0.4647   1.4850   0.6634   1.3380   0.6508 0.1466000 0.9293000 
1 1 1   19   11   24 o   3.5460   0.5128   2.7010   0.7600   4.3920   0.6886 -1.691000 1.026000 
1 1 1   19   11   25 o   4.4500   0.5869   4.7180   0.4766   4.1820   1.0730 0.5355000 1.174000 
1 1 1   19   11   26 o   5.8060   0.3590   6.1660   0.3781   5.4460   0.6104 0.7199000 0.7180000 
1 1 1   19   11   27 o   8.0550   0.2623   8.3560   0.3035   7.7540   0.4280 0.6020000 0.5247000 
1 1 1   19   11   28 o   3.4350   0.4610   3.2730   0.6678   3.5970   0.6357 -0.3238000 0.9220000 
1 1 1   19   11   29 o   2.6180   0.6079   3.4120   0.9613   1.8240   0.7445 1.588000 1.216000 
1 1 1   19   11   30 o   2.3270   0.6188   2.8600   0.9824   1.7950   0.7527 1.065000 1.238000 
1 1 1   19   11   31 o   4.1750   0.5670   3.5090   1.0280   4.8420   0.4782 -1.334000 1.134000 
1 1 1   19   11   32 o   2.7150   0.4721   3.5240   0.5541   1.9060   0.7645 1.618000 0.9442000 
1 1 1   19   11   33 o   2.1830   0.4841   2.7690   0.6596   1.5970   0.7087 1.172000 0.9681000 
1 1 1   19   11   34 o   2.1330   0.6135   1.6370   0.6675   2.6290   1.0290 -0.9913000 1.227000 
1 1 1   19   11   35 o   2.0770   0.5914   1.5650   0.6524   2.5900   0.9865 -1.025000 1.183000 
1 1 1   19   11   36 o   2.0300   0.5674   1.7280   0.6733   2.3310   0.9135 -0.6033000 1.135000 
1 1 1   19   11   37 o   1.4900   0.4862   1.2160   0.5638   1.7640   0.7922 -0.5479000 0.9723000 
1 1 1   19   11   38 o   4.2480   0.4379   4.4000   0.3853   4.0950   0.7865 0.3053000 0.8758000 
1 1 1   19   11   39 o   3.4430   0.4957   3.5650   0.4745   3.3220   0.8704 0.2430000 0.9913000 
1 1 1   19   11   40 o   2.3060   0.5718   1.7150   0.6581   2.8980   0.9354 -1.184000 1.144000 
1 1 1   19   11   41 o   4.0040   0.4113   2.9090   0.5624   5.1000   0.6004 -2.191000 0.8227000 
1 1 1   19   11   42 o   3.8920   0.4368   3.4020   0.4821   4.3830   0.7286 -0.9801000 0.8737000 
1 1 1   19   11   43 o   2.0770   0.5591   1.6830   0.6486   2.4720   0.9108 -0.7897000 1.118000 
1 1 1   19   11   44 o   5.5340   0.3396   5.5300   0.3241   5.5380   0.5968 -0.8457000E-02 0.6791000 
1 1 1   19   11   45 o   2.2330   0.5558   2.2220   0.6664   2.2450   0.8896 -0.2334000E-01 1.112000 
1 1 1   19   11   46 o   1.6790   0.5231   1.2100   0.5578   2.1480   0.8850 -0.9384000 1.046000 
1 1 1   19   11   47 o   4.5750   0.3749   4.1790   0.3669   4.9720   0.6539 -0.7930000 0.7498000 
1 1 1   19   11   48 o   1.3250   0.4550   1.0460   0.4985   1.6050   0.7613 -0.5586000 0.9100000 
1 1 1   19   11   49 o   1.9420   0.5482   1.3740   0.5819   2.5110   0.9292 -1.137000 1.096000 
1 1 1   19   11   50 o   2.6620   0.5681   2.3260   0.5995   2.9980   0.9652 -0.6724000 1.136000 
1 1 1   19   11   51 o   2.8470   0.3622   2.8470   0.3622  ?   ?       ?      ? 
1 1 1   19   11   52 f   3.1630   0.3097   3.1630   0.3097  ?   ?       ?      ? 
1 1 1   19   11   53 o   3.1770   0.4660   2.8310   0.3225   3.5220   0.8745 -0.6913000 0.9321000 
1 1 1   19   11   54 o   2.1080   0.5237   1.4580   0.4954   2.7590   0.9228 -1.301000 1.047000 
1 1 1   19   11   55 o   1.9480   0.5214   1.4740   0.4885   2.4230   0.9214 -0.9492000 1.043000 
1 1 1   19   11   56 o   1.9480   0.5123   1.6210   0.4777   2.2750   0.9063 -0.6543000 1.025000 
1 1 1   19   11   57 o   1.7800   0.5084   1.2920   0.4710   2.2680   0.9010 -0.9760000 1.017000 
1 1 1   19   11   58 o   1.8120   0.4817   1.6230   0.4494   2.0010   0.8522 -0.3780000 0.9634000 
1 1 1   19   11   59 o   2.4340   0.4453   0.8774   0.3924   3.9910   0.7995 -3.113000 0.8906000 
1 1 1   19   11   60 o   1.8170   0.4646   1.7800   0.4194   1.8540   0.8292 -0.7431000E-01 0.9293000 
1 1 1   19   11   61 o   1.8450   0.5142   1.1920   0.4495   2.4970   0.9249 -1.305000 1.028000 
1 1 1   19   11   62 f   1.7330   0.4833   1.5320   0.4756   1.9340   0.8416 -0.4019000 0.9667000 
1 1 1   19   11   63 o   1.5630   0.4672   1.3780   0.4806   1.7470   0.8014 -0.3684000 0.9344000 
1 1 1   19   11   64 o   1.2670   0.4072   1.1630   0.4628   1.3710   0.6701 -0.2080000 0.8144000 
1 1 1   19   11   65 o   1.7290   0.5220   1.4070   0.4812   2.0520   0.9265 -0.6449000 1.044000 
1 1 1   19   11   66 o   2.3460   0.5946   1.6440   0.4980   3.0490   1.0800 -1.405000 1.189000 
1 1 1   19   11   67 o   2.3910   0.5581   2.2850   0.4258   2.4970   1.0320 -0.2117000 1.116000 
1 1 1   19   11   68 o   1.8420   0.5213   1.3360   0.5091   2.3470   0.9099 -1.010000 1.043000 
1 1 1   19   11   69 o   2.6650   0.5116   1.8800   0.4872   3.4490   0.8998 -1.569000 1.023000 
1 1 1   19   11   70 f   1.9220   0.5291   1.2110   0.4879   2.6320   0.9390 -1.421000 1.058000 
1 1 1   19   11   71 o   2.6610   0.5255   2.2940   0.4313   3.0280   0.9585 -0.7346000 1.051000 
1 1 1   19   11   72 o   1.6780   0.4392   1.8370   0.5122   1.5180   0.7137 0.3194000 0.8785000 
1 1 1   19   11   73 o   1.5890   0.4654   1.1220   0.4855   2.0570   0.7943 -0.9348000 0.9309000 
1 1 1   19   11   74 o   1.8710   0.4936   1.3780   0.5304   2.3640   0.8325 -0.9859000 0.9871000 
1 1 1   19   11   75 o   1.7940   0.4909   1.3510   0.5352   2.2380   0.8230 -0.8876000 0.9817000 
1 1 1   19   11   76 o   2.1550   0.5205   1.9820   0.5521   2.3280   0.8825 -0.3469000 1.041000 
1 1 1   19   11   77 o   1.4350   0.4639   1.1520   0.5096   1.7180   0.7754 -0.5660000 0.9279000 
1 1 1   19   11   78 o   2.0780   0.9162  ?   ?    2.0780   0.9162      ?      ? 
1 1 1   19   13    1 o   3.3860   0.5926   3.4330   0.8223   3.3390   0.8535 0.9410000E-01 1.185000 
1 1 1   19   13    2 o   1.9860   0.5696   2.3840   0.8675   1.5880   0.7383 0.7959000 1.139000 
1 1 1   19   13    3 o   4.3210   0.7015   4.4680   1.1950   4.1740   0.7357 0.2936000 1.403000 
1 1 1   19   13    4 o   2.6790   0.6565   2.0720   0.9767   3.2860   0.8776 -1.214000 1.313000 
1 1 1   19   13    5 o   2.2680   0.6216   1.9370   0.8171   2.5990   0.9368 -0.6614000 1.243000 
1 1 1   19   13    6 o   6.1230   0.3750   5.7770   0.5200   6.4680   0.5403 -0.6912000 0.7499000 
1 1 1   19   13    7 o   4.1030   0.6716   3.0750   1.1940   5.1310   0.6153 -2.055000 1.343000 
1 1 1   19   13    8 o   6.3250   0.5344   6.4660   0.9358   6.1850   0.5165 0.2813000 1.069000 
1 1 1   19   13    9 o   6.4650   0.3540   6.7780   0.4919   6.1510   0.5094 0.6270000 0.7081000 
1 1 1   19   13   10 o   1.8840   0.5509   1.2850   0.6327   2.4830   0.9021 -1.198000 1.102000 
1 1 1   19   13   11 o   2.5760   0.6175   2.9750   0.8675   2.1780   0.8789 0.7978000 1.235000 
1 1 1   19   13   12 o   2.6890   0.6538   2.7470   0.8733   2.6310   0.9731 0.1160000 1.308000 
1 1 1   19   13   13 o   3.5680   0.6081   4.1020   0.7089   3.0330   0.9883 1.069000 1.216000 
1 1 1   19   13   14 o   4.2900   0.5336   4.4680   0.6261   4.1110   0.8643 0.3575000 1.067000 
1 1 1   19   13   15 o   1.7760   0.5478   1.3330   0.6453   2.2200   0.8855 -0.8868000 1.096000 
1 1 1   19   13   16 o   6.1830   0.3670   5.8890   0.5439   6.4760   0.4930 -0.5864000 0.7341000 
1 1 1   19   13   17 o   3.4360   0.5772   4.2840   0.7147   2.5880   0.9065 1.696000 1.154000 
1 1 1   19   13   18 o   2.4890   0.6064   2.0920   0.8171   2.8850   0.8963 -0.7929000 1.213000 
1 1 1   19   13   19 o   1.7280   0.5418   1.5700   0.7223   1.8860   0.8078 -0.3161000 1.084000 
1 1 1   19   13   20 o   3.9310   0.6631   4.1350   0.6659   3.7280   1.1470 0.4069000 1.326000 
1 1 1   19   13   21 o   5.7800   0.5249   6.4940   0.4384   5.0670   0.9538 1.427000 1.050000 
1 1 1   19   13   22 o   2.4820   0.6900   2.2100   0.8470   2.7530   1.0890 -0.5434000 1.380000 
1 1 1   19   13   23 o   4.6860   0.4209   4.8660   0.5731   4.5050   0.6165 0.3613000 0.8417000 
1 1 1   19   13   24 o   4.8700   0.3998   5.5590   0.4872   4.1820   0.6341 1.377000 0.7996000 
1 1 1   19   13   25 o   1.6070   0.5064   1.3430   0.6448   1.8700   0.7809 -0.5275000 1.013000 
1 1 1   19   13   26 o   7.6370   0.3306   7.4710   0.4073   7.8020   0.5208 -0.3304000 0.6612000 
1 1 1   19   13   27 o   2.9260   0.6003   3.1580   0.8656   2.6930   0.8319 0.4648000 1.201000 
1 1 1   19   13   28 o   6.1190   0.4161   6.4020   0.4414   5.8370   0.7055 0.5646000 0.8322000 
1 1 1   19   13   29 o   1.8570   0.5507   2.0290   0.8254   1.6850   0.7291 0.3440000 1.101000 
1 1 1   19   13   30 o   3.9850   0.4446   4.4110   0.6271   3.5590   0.6305 0.8520000 0.8893000 
1 1 1   19   13   31 o   2.9030   0.5506   2.6780   0.8498   3.1270   0.7003 -0.4494000 1.101000 
1 1 1   19   13   32 o   2.7120   0.5520   3.3120   0.7964   2.1130   0.7646 1.199000 1.104000 
1 1 1   19   13   33 o   2.1740   0.5525   2.6420   0.8457   1.7060   0.7112 0.9351000 1.105000 
1 1 1   19   13   34 o   2.5350   0.5621   3.0560   0.8376   2.0140   0.7497 1.042000 1.124000 
1 1 1   19   13   35 o   2.0370   0.5923   1.6810   0.7424   2.3940   0.9230 -0.7135000 1.185000 
1 1 1   19   13   36 o   3.4330   0.5837   3.4040   0.7570   3.4610   0.8887 -0.5660000E-01 1.167000 
1 1 1   19   13   37 o   1.7560   0.5538   1.6900   0.7541   1.8210   0.8111 -0.1312000 1.108000 
1 1 1   19   13   38 o   2.8530   0.6168   3.0620   0.8188   2.6430   0.9226 0.4191000 1.234000 
1 1 1   19   13   39 o   2.4100   0.6154   2.4750   0.8474   2.3460   0.8926 0.1290000 1.231000 
1 1 1   19   13   40 o   2.5990   0.7336   2.6290   1.1290   2.5700   0.9375 0.5947000E-01 1.467000 
1 1 1   19   13   41 o   1.9310   0.6399   2.2840   1.0460   1.5780   0.7382 0.7064000 1.280000 
1 1 1   19   13   42 o   2.1870   0.6698   2.1780   1.0100   2.1950   0.8798 -0.1710000E-01 1.340000 
1 1 1   19   13   43 o   4.6940   0.6942  ?   ?    4.6940   0.6942      ?      ? 
1 1 1   19   13   44 o   1.6530   0.5383   1.5460   0.7174   1.7600   0.8029 -0.2148000 1.077000 
1 1 1   19   13   45 o   2.1150   0.5991   1.8000   0.7511   2.4310   0.9336 -0.6308000 1.198000 
1 1 1   19   13   46 o   3.0970   0.6024   3.2540   0.7368   2.9390   0.9534 0.3149000 1.205000 
1 1 1   19   13   47 o   2.2610   0.6334   2.3380   0.7928   2.1840   0.9880 0.1531000 1.267000 
1 1 1   19   13   48 o   3.3640   0.6891   3.3640   0.6891  ?   ?       ?      ? 
1 1 1   19   13   49 o   1.8840   0.5716   2.0200   0.7682   1.7480   0.8467 0.2725000 1.143000 
1 1 1   19   13   50 o   1.6810   0.5322   1.5940   0.6888   1.7680   0.8116 -0.1746000 1.064000 
1 1 1   19   13   51 o   1.7870   0.5383   1.1430   0.5543   2.4310   0.9229 -1.288000 1.077000 
1 1 1   19   13   52 o   2.3180   0.5465   1.3020   0.6048   3.3350   0.9105 -2.033000 1.093000 
1 1 1   19   13   53 o   2.0490   0.5850   1.6810   0.6907   2.4180   0.9445 -0.7368000 1.170000 
1 1 1   19   13   54 o   3.4190   0.5443   3.6520   0.5344   3.1860   0.9485 0.4656000 1.089000 
1 1 1   19   13   55 o   2.0270   0.5713   1.8830   0.7028   2.1710   0.9010 -0.2887000 1.143000 
1 1 1   19   13   56 o   2.8600   0.5726   2.3450   0.6901   3.3740   0.9140 -1.028000 1.145000 
1 1 1   19   13   57 o   1.4340   0.4774   1.1690   0.5457   1.6990   0.7835 -0.5304000 0.9548000 
1 1 1   19   13   58 f   3.3280   0.5019   2.2420   0.6662   4.4140   0.7510 -2.172000 1.004000 
1 1 1   19   13   59 o   2.0250   0.5479   1.3960   0.5614   2.6550   0.9412 -1.259000 1.096000 
1 1 1   19   13   60 f   2.1750   0.6179   1.4380   0.5651   2.9110   1.0990 -1.473000 1.236000 
1 1 1   19   13   61 o   1.3100   0.4427   1.1710   0.5153   1.4500   0.7199 -0.2787000 0.8854000 
1 1 1   19   13   62 o   1.3820   0.4599   1.0580   0.4833   1.7060   0.7826 -0.6481000 0.9198000 
1 1 1   19   13   63 o   2.0860   0.5390   1.3070   0.5391   2.8660   0.9334 -1.559000 1.078000 
1 1 1   19   13   64 o   1.4260   0.4670   1.0580   0.4836   1.7940   0.7990 -0.7359000 0.9339000 
1 1 1   19   13   65 o   1.8050   0.5073   1.7180   0.5743   1.8930   0.8365 -0.1754000 1.015000 
1 1 1   19   13   66 o   1.5080   0.4944   1.0150   0.4697   2.0010   0.8702 -0.9864000 0.9889000 
1 1 1   19   13   67 o   1.3630   0.4653   0.8852   0.4275   1.8410   0.8267 -0.9555000 0.9307000 
1 1 1   19   13   68 f   2.1210   0.5618   1.8710   0.6720   2.3720   0.9005 -0.5009000 1.124000 
1 1 1   19   13   69 o   1.4880   0.4692   1.0930   0.5188   1.8840   0.7819 -0.7908000 0.9384000 
1 1 1   19   13   70 o   1.5920   0.4779   1.6380   0.6406   1.5460   0.7094 0.9187000E-01 0.9558000 
1 1 1   19   13   71 o   1.5370   0.4701   1.5870   0.6360   1.4870   0.6925 0.9968000E-01 0.9403000 
1 1 1   19   13   72 o   1.2860   0.4205   1.3210   0.5812   1.2500   0.6080 0.7044000E-01 0.8411000 
1 1 1   19   13   73 o   2.0140   0.5339   1.4250   0.6089   2.6020   0.8771 -1.177000 1.068000 
1 1 1   19   15    0 f   3.9070   1.2470   3.9070   1.2470   3.9070   1.2470 0.000000 0.000000 
1 1 1   19   15    1 o   3.8930   0.8397   3.8930   0.8397  ?   ?       ?      ? 
1 1 1   19   15    2 o   4.5550   0.5499   4.7080   0.6664   4.4030   0.8750 0.3053000 1.100000 
1 1 1   19   15    3 o   3.7350   0.5727   4.2280   0.7062   3.2430   0.9018 0.9846000 1.145000 
1 1 1   19   15    4 o   5.4130   0.4158   5.4000   0.5880   5.4260   0.5880 -0.2599000E-01 0.8316000 
1 1 1   19   15    5 o   2.5820   0.6384   2.3240   0.9081   2.8390   0.8976 -0.5151000 1.277000 
1 1 1   19   15    6 f   3.4680   0.6173   3.4210   0.9009   3.5140   0.8441 -0.9366000E-01 1.235000 
1 1 1   19   15    7 o   2.8010   0.6053   3.6430   0.8671   1.9580   0.8447 1.685000 1.211000 
1 1 1   19   15    8 o   4.6240   0.5174   5.6940   0.5820   3.5530   0.8558 2.141000 1.035000 
1 1 1   19   15    9 o   2.1320   0.6119   2.4910   0.9310   1.7740   0.7943 0.7165000 1.224000 
1 1 1   19   15   10 o   3.4700   0.6612   4.0110   0.9505   2.9290   0.9195 1.082000 1.322000 
1 1 1   19   15   11 o   2.9340   0.5889   4.1940   0.8931   1.6750   0.7679 2.518000 1.178000 
1 1 1   19   15   12 f   3.6160   0.6294   4.3260   0.8654   2.9070   0.9141 1.419000 1.259000 
1 1 1   19   15   13 o   3.1460   0.6374   3.5470   0.8765   2.7460   0.9256 0.8010000 1.275000 
1 1 1   19   15   14 o   2.2140   0.6194   1.8660   0.8334   2.5620   0.9166 -0.6958000 1.239000 
1 1 1   19   15   15 o   2.4270   0.7483   3.2040   1.2650   1.6500   0.7993 1.554000 1.497000 
1 1 1   19   15   16 o   2.7360   0.8001   3.1430   1.2650   2.3300   0.9799 0.8129000 1.600000 
1 1 1   19   15   17 o   2.0900   0.6750   2.3840   1.0930   1.7960   0.7920 0.5881000 1.350000 
1 1 1   19   15   18 o   4.9130   0.4577   4.9260   0.6913   4.9000   0.6000 0.2687000E-01 0.9154000 
1 1 1   19   15   19 o   1.8350   0.5615   1.8090   0.7919   1.8610   0.7963 -0.5113000E-01 1.123000 
1 1 1   19   15   20 o   3.6840   0.6657   3.5350   0.8663   3.8340   1.0110 -0.2995000 1.331000 
1 1 1   19   15   21 o   3.5810   0.6656   3.1310   0.8888   4.0300   0.9910 -0.8988000 1.331000 
1 1 1   19   15   22 o   1.8290   0.5788   1.4600   0.7023   2.1990   0.9202 -0.7385000 1.158000 
1 1 1   19   15   23 o   4.9220   0.4118   4.9530   0.6141   4.8910   0.5487 0.6120000E-01 0.8235000 
1 1 1   19   15   24 f   2.3580   0.6055   2.6370   0.9018   2.0780   0.8081 0.5585000 1.211000 
1 1 1   19   15   25 o   3.1540   0.5642   2.9730   0.8147   3.3340   0.7808 -0.3618000 1.128000 
1 1 1   19   15   26 o   2.9700   0.5672   2.7660   0.8229   3.1750   0.7807 -0.4088000 1.134000 
1 1 1   19   15   27 o   2.9930   0.5697   3.3210   0.7717   2.6650   0.8382 0.6555000 1.139000 
1 1 1   19   15   28 o   1.7630   0.5349   1.7660   0.7642   1.7600   0.7486 0.6656000E-02 1.070000 
1 1 1   19   15   29 o   2.9520   0.5539   3.4750   0.7352   2.4290   0.8288 1.046000 1.108000 
1 1 1   19   15   30 o   2.5420   0.5769   2.5670   0.8215   2.5170   0.8102 0.4995000E-01 1.154000 
1 1 1   19   15   31 o   3.3250   0.5171   3.9390   0.6556   2.7120   0.7997 1.227000 1.034000 
1 1 1   19   15   32 o   3.5030   0.5133   3.6120   0.7299   3.3940   0.7220 0.2174000 1.027000 
1 1 1   19   15   33 o   2.1470   0.5660   2.4490   0.8391   1.8450   0.7600 0.6046000 1.132000 
1 1 1   19   15   34 o   3.7050   0.4562   3.9370   0.6285   3.4720   0.6614 0.4652000 0.9125000 
1 1 1   19   15   35 o   1.9300   0.5969   1.7650   0.7470   2.0940   0.9312 -0.3296000 1.194000 
1 1 1   19   15   36 o   4.7750   0.5591   3.9910   0.7266   5.5590   0.8499 -1.568000 1.118000 
1 1 1   19   15   37 o   2.6980   0.6592   2.7240   0.7808   2.6720   1.0620 0.5204000E-01 1.318000 
1 1 1   19   15   38 o   4.4410   0.5557   3.9010   0.6524   4.9810   0.8999 -1.080000 1.111000 
1 1 1   19   15   39 o   2.0040   0.6150   1.6880   0.7461   2.3190   0.9778 -0.6305000 1.230000 
1 1 1   19   15   40 o   2.5120   0.6542   1.8380   0.7667   3.1860   1.0600 -1.347000 1.308000 
1 1 1   19   15   41 o   3.2740   0.6348   2.0530   0.7692   4.4950   1.0100 -2.442000 1.270000 
1 1 1   19   15   42 o   2.0640   0.5855   1.7250   0.7173   2.4030   0.9255 -0.6779000 1.171000 
1 1 1   19   15   43 o   2.5500   0.6735   2.1810   0.7464   2.9190   1.1210 -0.7375000 1.347000 
1 1 1   19   15   44 o   2.8810   0.7022   1.9310   0.7276   3.8300   1.2010 -1.899000 1.404000 
1 1 1   19   15   45 o   1.8170   0.5721   1.6590   0.6911   1.9760   0.9120 -0.3166000 1.144000 
1 1 1   19   15   46 o   2.5100   0.6361   2.3240   0.7370   2.6970   1.0370 -0.3730000 1.272000 
1 1 1   19   15   47 o   2.0520   0.5710   2.0610   0.7411   2.0430   0.8688 0.1815000E-01 1.142000 
1 1 1   19   15   48 o   2.2000   0.5766   1.6330   0.6759   2.7670   0.9344 -1.134000 1.153000 
1 1 1   19   15   49 o   2.6600   0.5554   1.5630   0.6682   3.7570   0.8873 -2.194000 1.111000 
1 1 1   19   15   50 o   1.4480   0.4721   1.5430   0.6762   1.3520   0.6589 0.1910000 0.9442000 
1 1 1   19   15   51 o   1.9440   0.5678   1.6440   0.6974   2.2440   0.8963 -0.6002000 1.136000 
1 1 1   19   15   52 o   2.0500   0.5692   1.8790   0.7085   2.2200   0.8912 -0.3410000 1.138000 
1 1 1   19   15   53 o   1.6720   0.5475   0.9687   0.4791   2.3760   0.9846 -1.407000 1.095000 
1 1 1   19   15   54 o   1.8320   0.5553   1.7700   0.6907   1.8940   0.8698 -0.1235000 1.111000 
1 1 1   19   15   55 o   1.6670   0.5395   1.3470   0.6098   1.9860   0.8902 -0.6393000 1.079000 
1 1 1   19   15   56 o   1.5980   0.5041   1.5130   0.6408   1.6830   0.7783 -0.1701000 1.008000 
1 1 1   19   15   57 o   2.0000   0.5587   1.8110   0.6875   2.1880   0.8808 -0.3772000 1.117000 
1 1 1   19   15   58 o   1.9650   0.5624   1.6930   0.6737   2.2360   0.9007 -0.5437000 1.125000 
1 1 1   19   15   59 o   1.7690   0.5401   1.3580   0.6018   2.1790   0.8969 -0.8211000 1.080000 
1 1 1   19   15   60 o   2.4860   0.5188   3.0020   0.6035   1.9700   0.8440 1.031000 1.038000 
1 1 1   19   15   61 o   2.1960   0.5366   2.5050   0.6760   1.8860   0.8336 0.6192000 1.073000 
1 1 1   19   15   62 o   1.7250   0.5359   1.5470   0.6551   1.9040   0.8482 -0.3564000 1.072000 
1 1 1   19   15   63 o   2.6030   0.5419   1.5840   0.6552   3.6210   0.8634 -2.036000 1.084000 
1 1 1   19   15   64 o   1.9600   0.5672   1.7870   0.7075   2.1330   0.8868 -0.3453000 1.134000 
1 1 1   19   15   65 o   2.7930   0.5836   2.7460   0.6814   2.8400   0.9475 -0.9374000E-01 1.167000 
1 1 1   19   15   66 o   1.6730   0.5138   1.4480   0.5842   1.8980   0.8453 -0.4498000 1.028000 
1 1 1   19   15   67 o   1.6820   0.4715   1.8630   0.6098   1.5010   0.7192 0.3619000 0.9429000 
1 1 1   19   17    0 o   1.4850   0.6948   1.4850   0.6948   1.4850   0.6948 0.000000 0.000000 
1 1 1   19   17    1 o   3.2680   0.5991   2.5080   0.9214   4.0280   0.7659 -1.521000 1.198000 
1 1 1   19   17    2 o   3.4420   0.6427   2.7940   1.0660   4.0890   0.7177 -1.295000 1.285000 
1 1 1   19   17    3 o   2.6990   0.6581   2.5900   1.0050   2.8080   0.8493 -0.2175000 1.316000 
1 1 1   19   17    4 o   2.6860   0.7188   3.0420   1.0720   2.3290   0.9579 0.7125000 1.438000 
1 1 1   19   17    5 o   1.9580   0.6134   1.6740   0.7580   2.2420   0.9645 -0.5684000 1.227000 
1 1 1   19   17    6 o   1.4220   0.4820   1.2550   0.6198   1.5890   0.7384 -0.3340000 0.9640000 
1 1 1   19   17    7 o   2.2850   0.6057   1.8860   0.8183   2.6850   0.8933 -0.7996000 1.211000 
1 1 1   19   17    8 o   3.4060   0.6537   2.6560   0.9124   4.1560   0.9364 -1.500000 1.307000 
1 1 1   19   17    9 o   2.9760   0.6296   3.5860   0.8010   2.3670   0.9717 1.219000 1.259000 
1 1 1   19   17   10 o   2.1630   0.6404   2.0270   0.8520   2.2990   0.9563 -0.2722000 1.281000 
1 1 1   19   17   11 o   3.3180   0.5840   3.5910   0.7948   3.0440   0.8560 0.5463000 1.168000 
1 1 1   19   17   12 o   2.9750   0.6149   2.6760   0.9056   3.2740   0.8320 -0.5984000 1.230000 
1 1 1   19   17   13 o   2.7980   0.5785   2.0800   0.8552   3.5160   0.7794 -1.436000 1.157000 
1 1 1   19   17   14 o   1.9230   0.5764   2.0530   0.8503   1.7940   0.7783 0.2591000 1.153000 
1 1 1   19   17   15 o   2.5640   0.6202   3.0290   0.9077   2.0990   0.8454 0.9300000 1.240000 
1 1 1   19   17   16 o   1.9850   0.5785   2.3820   0.9013   1.5890   0.7257 0.7934000 1.157000 
1 1 1   19   17   17 o   2.4890   0.6162   2.8090   0.9227   2.1680   0.8171 0.6408000 1.232000 
1 1 1   19   17   18 o   2.5150   0.5965   2.0860   0.8547   2.9450   0.8322 -0.8592000 1.193000 
1 1 1   19   17   19 o   3.2950   0.5868   2.9570   0.9209   3.6340   0.7275 -0.6763000 1.174000 
1 1 1   19   17   20 o   3.4970   0.5675   3.1270   0.9099   3.8670   0.6785 -0.7402000 1.135000 
1 1 1   19   17   21 o   2.5190   0.5919   2.0650   0.8661   2.9740   0.8071 -0.9093000 1.184000 
1 1 1   19   17   22 o   2.2340   0.6027   2.6210   0.9241   1.8470   0.7741 0.7736000 1.205000 
1 1 1   19   17   23 o   2.9050   0.5750   2.9740   0.7795   2.8360   0.8455 0.1382000 1.150000 
1 1 1   19   17   24 o   1.3330   0.4507   1.4450   0.6746   1.2200   0.5978 0.2249000 0.9014000 
1 1 1   19   17   25 o   2.1090   0.6153   2.2810   0.9410   1.9370   0.7929 0.3436000 1.231000 
1 1 1   19   17   26 f   2.4440   0.6270   2.2040   0.9238   2.6850   0.8480 -0.4807000 1.254000 
1 1 1   19   17   27 o   3.2230   0.6100   4.0120   0.8895   2.4340   0.8351 1.578000 1.220000 
1 1 1   19   17   28 o   1.7980   0.5629   1.9920   0.8616   1.6040   0.7248 0.3876000 1.126000 
1 1 1   19   17   29 o   2.3810   0.5796   2.2800   0.8027   2.4810   0.8362 -0.2005000 1.159000 
1 1 1   19   17   30 o   2.0160   0.5549   2.0280   0.7718   2.0040   0.7974 0.2362000E-01 1.110000 
1 1 1   19   17   31 o   2.2340   0.5248   2.7280   0.7335   1.7400   0.7508 0.9886000 1.050000 
1 1 1   19   17   32 o   2.0670   0.5570   2.1260   0.7673   2.0070   0.8076 0.1186000 1.114000 
1 1 1   19   17   33 o   4.3210   0.5772   4.2080   0.5901   4.4340   0.9921 -0.2258000 1.154000 
1 1 1   19   17   34 o   1.9630   0.5883   2.0890   0.7972   1.8360   0.8654 0.2531000 1.177000 
1 1 1   19   17   35 o   3.4110   0.6411   2.6060   0.7597   4.2150   1.0330 -1.609000 1.282000 
1 1 1   19   17   36 o   2.5270   0.6675   2.1350   0.7765   2.9190   1.0860 -0.7835000 1.335000 
1 1 1   19   17   37 o   1.5330   0.6742   1.5330   0.6742  ?   ?       ?      ? 
1 1 1   19   17   38 o   1.8480   0.7397   1.8480   0.7397  ?   ?       ?      ? 
1 1 1   19   17   39 o   1.8830   0.7339   1.8830   0.7339  ?   ?       ?      ? 
1 1 1   19   17   40 o   2.8060   0.6117   3.1570   0.7167   2.4540   0.9916 0.7032000 1.223000 
1 1 1   19   17   41 o   2.2140   0.6220   1.7470   0.7111   2.6800   1.0210 -0.9325000 1.244000 
1 1 1   19   17   42 o   2.1740   0.6096   2.1520   0.7413   2.1950   0.9680 -0.4299000E-01 1.219000 
1 1 1   19   17   43 o   1.8470   0.5781   1.6700   0.6940   2.0240   0.9248 -0.3538000 1.156000 
1 1 1   19   17   44 o   2.2630   0.6115   1.5570   0.6760   2.9700   1.0190 -1.413000 1.223000 
1 1 1   19   17   45 o   2.0600   0.6118   1.5100   0.6645   2.6090   1.0270 -1.099000 1.224000 
1 1 1   19   17   46 o   2.4600   0.6395   2.2880   0.7431   2.6320   1.0410 -0.3445000 1.279000 
1 1 1   19   17   47 o   2.3910   0.6562   1.7570   0.7112   3.0250   1.1030 -1.268000 1.312000 
1 1 1   19   17   48 o   2.6120   0.6568   1.7090   0.6991   3.5160   1.1120 -1.807000 1.314000 
1 1 1   19   17   49 o   1.7740   0.5665   1.3760   0.6229   2.1720   0.9464 -0.7956000 1.133000 
1 1 1   19   17   50 o   2.2990   0.5827   1.7920   0.7014   2.8050   0.9306 -1.013000 1.165000 
1 1 1   19   17   51 o   1.8330   0.5327   1.9900   0.7322   1.6760   0.7740 0.3140000 1.065000 
1 1 1   19   17   52 o   1.5280   0.4908   1.5340   0.6626   1.5220   0.7241 0.1210000E-01 0.9815000 
1 1 1   19   17   53 o   2.4900   0.5817   1.7250   0.7147   3.2560   0.9180 -1.532000 1.163000 
1 1 1   19   17   54 o   1.7590   0.5307   1.7460   0.7040   1.7720   0.7944 -0.2557000E-01 1.061000 
1 1 1   19   17   55 o   1.6600   0.4970   1.9050   0.7166   1.4160   0.6889 0.4893000 0.9940000 
1 1 1   19   17   56 o   1.8180   0.5351   1.8860   0.7082   1.7510   0.8023 0.1349000 1.070000 
1 1 1   19   17   57 o   1.7540   0.5290   1.7960   0.7032   1.7130   0.7903 0.8384000E-01 1.058000 
1 1 1   19   17   58 o   1.4690   0.4893   1.1250   0.5433   1.8130   0.8140 -0.6881000 0.9786000 
1 1 1   19   17   59 o   2.0870   0.5685   1.9540   0.7194   2.2200   0.8805 -0.2663000 1.137000 
1 1 1   19   17   60 o   1.7550   0.7271   1.7550   0.7271  ?   ?       ?      ? 
1 1 1   19   19    0 o   2.2780   0.9622   2.2780   0.9622   2.2780   0.9622 0.000000 0.000000 
1 1 1   19   19    1 o   1.8880   0.6200   1.5390   0.7594   2.2370   0.9803 -0.6977000 1.240000 
1 1 1   19   19    2 o   1.9960   0.5864   1.9380   0.8200   2.0530   0.8384 -0.1154000 1.173000 
1 1 1   19   19    3 f   1.8530   0.5608   1.4290   0.6793   2.2780   0.8924 -0.8489000 1.122000 
1 1 1   19   19    4 o   2.4890   0.6226   2.1440   0.8585   2.8340   0.9021 -0.6902000 1.245000 
1 1 1   19   19    5 o   2.1670   0.6430   1.7410   0.7737   2.5930   1.0270 -0.8521000 1.286000 
1 1 1   19   19    6 o   2.6940   0.7205   2.5150   0.9823   2.8730   1.0540 -0.3580000 1.441000 
1 1 1   19   19    7 o   3.1570   0.7288   3.1940   0.9813   3.1210   1.0780 0.7312000E-01 1.458000 
1 1 1   19   19    8 o   3.0130   0.6178   2.4990   0.9023   3.5270   0.8440 -1.028000 1.236000 
1 1 1   19   19    9 o   1.9930   0.6037   2.0660   0.8283   1.9200   0.8785 0.1459000 1.207000 
1 1 1   19   19   10 o   2.7950   0.6219   2.4550   0.8881   3.1340   0.8709 -0.6786000 1.244000 
1 1 1   19   19   11 o   2.3660   0.6086   2.0770   0.8263   2.6560   0.8936 -0.5783000 1.217000 
1 1 1   19   19   12 o   3.5700   0.5506   4.3910   0.6397   2.7480   0.8964 1.643000 1.101000 
1 1 1   19   19   13 o   2.3570   0.6206   2.5610   0.8980   2.1540   0.8569 0.4063000 1.241000 
1 1 1   19   19   14 o   3.2080   0.5679   3.7930   0.7103   2.6230   0.8863 1.170000 1.136000 
1 1 1   19   19   15 o   1.7770   0.5444   1.4140   0.6663   2.1390   0.8610 -0.7242000 1.089000 
1 1 1   19   19   16 o   2.2550   0.5577   2.9580   0.8514   1.5520   0.7205 1.407000 1.115000 
1 1 1   19   19   17 o   2.0010   0.5705   1.6890   0.7440   2.3120   0.8652 -0.6227000 1.141000 
1 1 1   19   19   18 o   2.0680   0.5857   2.1960   0.8372   1.9400   0.8193 0.2561000 1.171000 
1 1 1   19   19   19 o   1.6980   0.5252   1.5940   0.7099   1.8010   0.7743 -0.2062000 1.050000 
1 1 1   19   19   20 o   2.5550   0.5679   1.9910   0.7941   3.1180   0.8120 -1.127000 1.136000 
1 1 1   19   19   21 o   2.5020   0.6022   2.6170   0.8428   2.3870   0.8605 0.2292000 1.204000 
1 1 1   19   19   22 o   3.0510   0.5786   3.2770   0.7779   2.8240   0.8567 0.4532000 1.157000 
1 1 1   19   19   23 o   2.5160   0.5893   2.0960   0.8075   2.9360   0.8585 -0.8403000 1.179000 
1 1 1   19   19   24 o   1.7840   0.5489   1.7130   0.7536   1.8540   0.7983 -0.1405000 1.098000 
1 1 1   19   19   25 o   2.8980   0.5787   3.3180   0.7612   2.4770   0.8718 0.8405000 1.157000 
1 1 1   19   19   26 o   1.6410   0.5286   1.4880   0.7066   1.7950   0.7864 -0.3074000 1.057000 
1 1 1   19   19   27 o   1.9140   0.5594   1.5470   0.7206   2.2800   0.8558 -0.7333000 1.119000 
1 1 1   19   19   28 o   1.6010   0.5195   1.6030   0.7398   1.5990   0.7295 0.4066000E-02 1.039000 
1 1 1   19   19   29 o   1.8890   0.5555   1.7410   0.7451   2.0370   0.8241 -0.2957000 1.111000 
1 1 1   19   19   30 o   1.7250   0.5207   1.2720   0.6131   2.1780   0.8419 -0.9055000 1.041000 
1 1 1   19   19   31 o   2.8060   0.6311   2.6340   0.8199   2.9790   0.9597 -0.3454000 1.262000 
1 1 1   19   19   32 o   1.8390   0.5585   1.9890   0.8048   1.6890   0.7747 0.3000000 1.117000 
1 1 1   19   19   33 o   3.0650   0.7542   3.0650   0.7542  ?   ?       ?      ? 
1 1 1   19   19   34 o   2.0020   0.6244   1.8240   0.7757   2.1800   0.9786 -0.3557000 1.249000 
1 1 1   19   19   35 o   2.0580   0.6393   1.4240   0.6631   2.6910   1.0930 -1.266000 1.279000 
1 1 1   19   19   36 o   2.3470   0.6678   2.2170   0.8090   2.4780   1.0630 -0.2613000 1.336000 
1 1 1   19   19   37 o   2.3490   0.6911   2.0140   0.7958   2.6830   1.1300 -0.6684000 1.382000 
1 1 1   19   19   38 o   1.7950   0.5706   1.8780   0.7770   1.7120   0.8359 0.1656000 1.141000 
1 1 1   19   19   39 o   2.9900   0.6514   1.9350   0.7821   4.0440   1.0420 -2.108000 1.303000 
1 1 1   19   19   40 o   2.0190   0.6197   1.7580   0.7504   2.2810   0.9864 -0.5226000 1.239000 
1 1 1   19   19   41 o   2.0690   0.6214   2.0670   0.8142   2.0710   0.9389 -0.3695000E-02 1.243000 
1 1 1   19   19   42 f   2.1590   0.6316   2.1080   0.8056   2.2110   0.9729 -0.1027000 1.263000 
1 1 1   19   19   43 o   2.9580   0.7428   2.4160   1.0110   3.5010   1.0880 -1.085000 1.486000 
1 1 1   19   19   44 o   2.6780   0.7476   2.4930   1.0560   2.8620   1.0590 -0.3688000 1.495000 
1 1 1   19   19   45 o   2.4070   0.7257   2.5500   1.0750   2.2640   0.9757 0.2859000 1.451000 
1 1 1   19   19   46 o   2.7890   0.7668   3.1590   1.1610   2.4190   1.0020 0.7407000 1.534000 
1 1 1   19   19   47 o   3.4900   0.8072   3.8310   1.1490   3.1490   1.1340 0.6826000 1.614000 
1 1 1   19   19   48 o   3.5550   0.7993   2.9380   1.1420   4.1710   1.1190 -1.232000 1.599000 
1 1 1   19   19   49 o   2.2590   0.6637   2.4660   0.9545   2.0520   0.9224 0.4141000 1.327000 
1 1 1   19   19   50 o   2.5760   0.6698   1.8300   0.7366   3.3230   1.1190 -1.493000 1.340000 
1 1 1   19   21    0 o   2.0990   0.8494   2.0990   0.8494   2.0990   0.8494 0.000000 0.000000 
1 1 1   19   21    1 o   1.9290   0.5582   1.5640   0.7226   2.2940   0.8510 -0.7296000 1.116000 
1 1 1   19   21    2 o   1.6710   0.5322   1.5630   0.7188   1.7790   0.7849 -0.2155000 1.064000 
1 1 1   19   21    3 o   2.9880   0.5994   2.7310   0.8633   3.2450   0.8319 -0.5143000 1.199000 
1 1 1   19   21    4 o   1.9340   0.5808   1.9030   0.8159   1.9650   0.8268 -0.6236000E-01 1.162000 
1 1 1   19   21    5 o   3.5480   0.5620   3.5740   0.7992   3.5220   0.7905 0.5174000E-01 1.124000 
1 1 1   19   21    6 f   1.9850   0.5808   1.8770   0.7963   2.0940   0.8458 -0.2171000 1.162000 
1 1 1   19   21    7 o   3.8030   0.5324   3.5430   0.7765   4.0630   0.7286 -0.5198000 1.065000 
1 1 1   19   21    8 o   1.7470   0.5453   1.7850   0.7742   1.7090   0.7683 0.7657000E-01 1.091000 
1 1 1   19   21    9 o   3.1070   0.6878   3.9720   1.0670   2.2420   0.8680 1.730000 1.376000 
1 1 1   19   21   10 o   2.3930   0.6854   2.4050   1.0460   2.3810   0.8853 0.2425000E-01 1.371000 
1 1 1   19   21   12 o   1.8680   0.5954   1.8510   0.8794   1.8850   0.8030 -0.3350000E-01 1.191000 
1 1 1   19   21   13 o   2.0260   0.5903   2.2960   0.8484   1.7560   0.8209 0.5397000 1.181000 
1 1 1   19   21   14 o   1.8710   0.5854   1.6120   0.7259   2.1300   0.9186 -0.5181000 1.171000 
1 1 1   19   21   15 o   2.3550   0.5928   1.8730   0.7993   2.8360   0.8758 -0.9630000 1.186000 
1 1 1   19   21   16 f   2.1250   0.6345   1.4600   0.6904   2.7900   1.0650 -1.330000 1.269000 
1 1 1   19   21   17 o   2.6710   0.6807   2.1620   0.8401   3.1810   1.0710 -1.020000 1.361000 
1 1 1   19   21   18 o   2.4610   0.6422   1.5460   0.7086   3.3750   1.0710 -1.828000 1.284000 
1 1 1   19   21   19 o   1.9380   0.6079   1.7220   0.7585   2.1540   0.9501 -0.4319000 1.216000 
1 1 1   19   21   20 o   1.6660   0.5266   1.8540   0.7903   1.4770   0.6961 0.3764000 1.053000 
1 1 1   19   21   21 o   2.1070   0.5302   1.3540   0.6271   2.8600   0.8552 -1.506000 1.060000 
1 1 1   19   21   22 o   2.1530   0.5655   2.2400   0.7749   2.0670   0.8239 0.1730000 1.131000 
1 1 1   19   21   23 o   1.8940   0.5376   1.3090   0.6196   2.4800   0.8787 -1.171000 1.075000 
1 1 1   19   21   24 o   1.7080   0.5446   1.6280   0.7102   1.7890   0.8257 -0.1609000 1.089000 
1 1 1   19   21   25 o   2.3990   0.6261   2.1120   0.7727   2.6860   0.9852 -0.5733000 1.252000 
1 1 1   19   21   26 o   1.5900   0.5020   1.6630   0.7115   1.5170   0.7084 0.1463000 1.004000 
1 1 1   19   21   27 o   2.0970   0.5212   2.6210   0.7573   1.5730   0.7164 1.048000 1.042000 
1 1 1   19   21   28 o   1.9150   0.5294   1.3620   0.6364   2.4680   0.8463 -1.106000 1.059000 
1 1 1   19   21   29 o   1.8190   0.5265   1.3080   0.6163   2.3290   0.8539 -1.021000 1.053000 
1 1 1   19   21   30 o   1.7590   0.5228   1.9020   0.7536   1.6160   0.7250 0.2862000 1.046000 
1 1 1   19   21   31 o   2.6080   0.6377   2.1850   0.7641   3.0310   1.0210 -0.8466000 1.275000 
1 1 1   19   21   32 o   2.2770   0.6308   1.8820   0.7420   2.6720   1.0200 -0.7900000 1.262000 
1 1 1   19   21   33 o   2.0790   0.5249   2.6980   0.7661   1.4600   0.7179 1.237000 1.050000 
1 1 1   19   21   34 o   2.6660   0.6572   2.1870   0.7768   3.1450   1.0600 -0.9574000 1.314000 
1 1 1   19   21   35 o   2.4960   0.6256   2.5600   0.7635   2.4310   0.9913 0.1288000 1.251000 
1 1 1   19   21   36 o   2.8700   0.6224   3.0660   0.7159   2.6740   1.0180 0.3919000 1.245000 
1 1 1   19   21   37 o   1.5890   0.7069   1.5890   0.7069  ?   ?       ?      ? 
1 1 1   19   23    0 o   2.1200   0.8457   2.1200   0.8457   2.1200   0.8457 0.000000 0.000000 
1 1 1   19   23    1 o   1.4490   0.4809   1.6990   0.7576   1.1980   0.5925 0.5004000 0.9618000 
1 1 1   19   23    2 o   2.1460   0.5881   1.9180   0.8020   2.3730   0.8602 -0.4543000 1.176000 
1 1 1   19   23    3 o   1.7200   0.5311   2.0340   0.8222   1.4060   0.6727 0.6283000 1.062000 
1 1 1   19   23    4 o   2.4550   0.6188   2.3380   0.8637   2.5730   0.8863 -0.2349000 1.238000 
1 1 1   19   23    5 o   1.8760   0.5608   2.0680   0.8338   1.6840   0.7503 0.3839000 1.122000 
1 1 1   19   23    6 o   2.2090   0.6041   2.0790   0.8305   2.3380   0.8776 -0.2589000 1.208000 
1 1 1   19   23    7 o   2.2150   0.5902   2.5220   0.8602   1.9080   0.8082 0.6141000 1.180000 
1 1 1   19   23    8 o   1.8080   0.5598   1.6550   0.7529   1.9600   0.8286 -0.3048000 1.120000 
1 1 1   19   23    9 o   2.0310   0.6358   1.8470   0.8501   2.2160   0.9456 -0.3685000 1.272000 
1 1 1   19   23   10 o   2.2460   0.9908  ?   ?    2.2460   0.9908      ?      ? 
1 1 1   20    0    0 f   3.2040   0.7651   3.2040   0.7651   3.2040   0.7651 0.000000 0.000000 
1 1 1   20    0    1 o   7.6360   0.2713   7.6360   0.2713   7.6360   0.2713 0.000000 0.000000 
1 1 1   20    0    2 o   5.2530   0.3568   5.2530   0.3568   5.2530   0.3568 0.000000 0.000000 
1 1 1   20    0    3 o   5.2150   0.3629   5.2150   0.3629   5.2150   0.3629 0.000000 0.000000 
1 1 1   20    0    4 o   6.2930   0.3593   6.2930   0.3593   6.2930   0.3593 0.000000 0.000000 
1 1 1   20    0    5 o   2.9510   0.7037   2.9510   0.7037   2.9510   0.7037 0.000000 0.000000 
1 1 1   20    0    6 o   3.6730   0.5898   3.6730   0.5898   3.6730   0.5898 0.000000 0.000000 
1 1 1   20    0    7 o   2.7370   0.5899   2.7370   0.5899   2.7370   0.5899 0.000000 0.000000 
1 1 1   20    0    8 o   9.0730   0.2267   9.0730   0.2267   9.0730   0.2267 0.000000 0.000000 
1 1 1   20    0    9 o   5.8970   0.2981   5.8970   0.2981   5.8970   0.2981 0.000000 0.000000 
1 1 1   20    0   10 f   3.6810   0.4482   3.6810   0.4482   3.6810   0.4482 0.000000 0.000000 
1 1 1   20    0   11 o   1.1350   0.5367   1.1350   0.5367   1.1350   0.5367 0.000000 0.000000 
1 1 1   20    0   12 o   1.6230   0.6435   1.6230   0.6435   1.6230   0.6435 0.000000 0.000000 
1 1 1   20    0   13 o   2.7450   0.6072   2.7450   0.6072   2.7450   0.6072 0.000000 0.000000 
1 1 1   20    0   14 o   7.0650   0.2675   7.0650   0.2675   7.0650   0.2675 0.000000 0.000000 
1 1 1   20    0   15 o   1.4120   0.6173   1.4120   0.6173   1.4120   0.6173 0.000000 0.000000 
1 1 1   20    0   16 o   1.4640   0.6283   1.4640   0.6283   1.4640   0.6283 0.000000 0.000000 
1 1 1   20    0   17 o   1.3910   0.6084   1.3910   0.6084   1.3910   0.6084 0.000000 0.000000 
1 1 1   20    0   18 o   2.8390   0.6240   2.8390   0.6240   2.8390   0.6240 0.000000 0.000000 
1 1 1   20    0   19 f   2.0160   0.6959   2.0160   0.6959   2.0160   0.6959 0.000000 0.000000 
1 1 1   20    0   20 o   4.5500   0.4023   4.5500   0.4023   4.5500   0.4023 0.000000 0.000000 
1 1 1   20    0   21 o   3.0530   0.6062   3.0530   0.6062   3.0530   0.6062 0.000000 0.000000 
1 1 1   20    0   22 f   1.6370   0.7306   1.6370   0.7306   1.6370   0.7306 0.000000 0.000000 
1 1 1   20    0   23 o   3.8640   1.0450   3.8640   1.0450   3.8640   1.0450 0.000000 0.000000 
1 1 1   20    0   24 o   1.3350   0.6283   1.3350   0.6283   1.3350   0.6283 0.000000 0.000000 
1 1 1   20    0   25 o   2.5900   0.7540   2.5900   0.7540   2.5900   0.7540 0.000000 0.000000 
1 1 1   20    0   26 o   2.6060   0.6691   2.6060   0.6691   2.6060   0.6691 0.000000 0.000000 
1 1 1   20    0   27 o   1.6240   0.6574   1.6240   0.6574   1.6240   0.6574 0.000000 0.000000 
1 1 1   20    0   28 o   1.7140   0.6931   1.7140   0.6931   1.7140   0.6931 0.000000 0.000000 
1 1 1   20    0   29 f   4.2920   0.4575   4.2920   0.4575   4.2920   0.4575 0.000000 0.000000 
1 1 1   20    0   30 o   2.6270   0.6605   2.6270   0.6605   2.6270   0.6605 0.000000 0.000000 
1 1 1   20    0   31 o   5.8620   0.3169   5.8620   0.3169   5.8620   0.3169 0.000000 0.000000 
1 1 1   20    0   32 o   1.2050   0.5638   1.2050   0.5638   1.2050   0.5638 0.000000 0.000000 
1 1 1   20    0   33 o   1.8460   0.6875   1.8460   0.6875   1.8460   0.6875 0.000000 0.000000 
1 1 1   20    0   34 o   1.3510   0.6053   1.3510   0.6053   1.3510   0.6053 0.000000 0.000000 
1 1 1   20    0   35 o   3.3170   0.5331   3.3170   0.5331   3.3170   0.5331 0.000000 0.000000 
1 1 1   20    0   36 o   1.3940   0.6245   1.3940   0.6245   1.3940   0.6245 0.000000 0.000000 
1 1 1   20    0   37 o   1.8100   0.6804   1.8100   0.6804   1.8100   0.6804 0.000000 0.000000 
1 1 1   20    0   38 o   4.6430   0.5345   4.6430   0.5345   4.6430   0.5345 0.000000 0.000000 
1 1 1   20    0   39 o   1.9610   0.7780   1.9610   0.7780   1.9610   0.7780 0.000000 0.000000 
1 1 1   20    0   40 f   1.5450   0.6898   1.5450   0.6898   1.5450   0.6898 0.000000 0.000000 
1 1 1   20    0   41 o   1.8080   0.7383   1.8080   0.7383   1.8080   0.7383 0.000000 0.000000 
1 1 1   20    0   42 f   1.6140   0.6917   1.6140   0.6917   1.6140   0.6917 0.000000 0.000000 
1 1 1   20    0   43 o   4.1780   0.4845   4.1780   0.4845   4.1780   0.4845 0.000000 0.000000 
1 1 1   20    0   44 o   1.8900   0.7420   1.8900   0.7420   1.8900   0.7420 0.000000 0.000000 
1 1 1   20    0   45 o   2.7550   0.7465   2.7550   0.7465   2.7550   0.7465 0.000000 0.000000 
1 1 1   20    0   46 o   1.9640   0.7595   1.9640   0.7595   1.9640   0.7595 0.000000 0.000000 
1 1 1   20    0   47 o   2.7980   0.7241   2.7980   0.7241   2.7980   0.7241 0.000000 0.000000 
1 1 1   20    0   48 o   1.7690   0.7271   1.7690   0.7271   1.7690   0.7271 0.000000 0.000000 
1 1 1   20    0   49 f   3.7270   0.5611   3.7270   0.5611   3.7270   0.5611 0.000000 0.000000 
1 1 1   20    0   50 o   1.7870   0.7532   1.7870   0.7532   1.7870   0.7532 0.000000 0.000000 
1 1 1   20    0   51 o   3.1080   0.7707   3.1080   0.7707   3.1080   0.7707 0.000000 0.000000 
1 1 1   20    0   52 f   1.4030   0.6503   1.4030   0.6503   1.4030   0.6503 0.000000 0.000000 
1 1 1   20    0   53 o   2.0060   0.7525   2.0060   0.7525   2.0060   0.7525 0.000000 0.000000 
1 1 1   20    0   54 o   1.8070   0.7367   1.8070   0.7367   1.8070   0.7367 0.000000 0.000000 
1 1 1   20    0   55 o   1.4530   0.6633   1.4530   0.6633   1.4530   0.6633 0.000000 0.000000 
1 1 1   20    0   56 o   3.0160   0.7434   3.0160   0.7434   3.0160   0.7434 0.000000 0.000000 
1 1 1   20    0   57 o   2.4390   0.7318   2.4390   0.7318   2.4390   0.7318 0.000000 0.000000 
1 1 1   20    0   58 o   2.7600   0.6938   2.7600   0.6938   2.7600   0.6938 0.000000 0.000000 
1 1 1   20    0   59 o   2.7340   0.6763   2.7340   0.6763   2.7340   0.6763 0.000000 0.000000 
1 1 1   20    0   60 o   1.7500   0.6908   1.7500   0.6908   1.7500   0.6908 0.000000 0.000000 
1 1 1   20    0   61 o   2.8550   0.6223   2.8550   0.6223   2.8550   0.6223 0.000000 0.000000 
1 1 1   20    0   62 o   1.5010   0.6414   1.5010   0.6414   1.5010   0.6414 0.000000 0.000000 
1 1 1   20    0   63 o   1.8120   0.6853   1.8120   0.6853   1.8120   0.6853 0.000000 0.000000 
1 1 1   20    0   64 o   2.6150   0.6498   2.6150   0.6498   2.6150   0.6498 0.000000 0.000000 
1 1 1   20    0   65 f   1.4540   0.6255   1.4540   0.6255   1.4540   0.6255 0.000000 0.000000 
1 1 1   20    0   66 o   1.2120   0.5656   1.2120   0.5656   1.2120   0.5656 0.000000 0.000000 
1 1 1   20    0   67 o   3.0880   0.5622   3.0880   0.5622   3.0880   0.5622 0.000000 0.000000 
1 1 1   20    0   68 o   1.4000   0.6121   1.4000   0.6121   1.4000   0.6121 0.000000 0.000000 
1 1 1   20    0   69 o   1.1560   0.5424   1.1560   0.5424   1.1560   0.5424 0.000000 0.000000 
1 1 1   20    0   70 o   2.2610   0.6890   2.2610   0.6890   2.2610   0.6890 0.000000 0.000000 
1 1 1   20    0   71 o   1.5100   0.6384   1.5100   0.6384   1.5100   0.6384 0.000000 0.000000 
1 1 1   20    0   72 o   2.7870   0.9701   2.7870   0.9701   2.7870   0.9701 0.000000 0.000000 
1 1 1   20    0   73 o   3.5300   0.8824   3.5300   0.8824   3.5300   0.8824 0.000000 0.000000 
1 1 1   20    0   74 f   1.9790   0.6925   1.9790   0.6925   1.9790   0.6925 0.000000 0.000000 
1 1 1   20    0   75 o   3.4400   0.5496   3.4400   0.5496   3.4400   0.5496 0.000000 0.000000 
1 1 1   20    0   76 o   2.0830   0.6259   2.0830   0.6259   2.0830   0.6259 0.000000 0.000000 
1 1 1   20    0   77 o   1.0720   0.5056   1.0720   0.5056   1.0720   0.5056 0.000000 0.000000 
1 1 1   20    0   78 o   1.3340   0.5764   1.3340   0.5764   1.3340   0.5764 0.000000 0.000000 
1 1 1   20    0   79 o   1.6160   0.6181   1.6160   0.6181   1.6160   0.6181 0.000000 0.000000 
1 1 1   20    0   80 o   1.4940   0.6063   1.4940   0.6063   1.4940   0.6063 0.000000 0.000000 
1 1 1   20    0   81 o   1.3410   0.5805   1.3410   0.5805   1.3410   0.5805 0.000000 0.000000 
1 1 1   20    0   82 o   1.2670   0.5656   1.2670   0.5656   1.2670   0.5656 0.000000 0.000000 
1 1 1   20    0   83 o   2.0890   0.6492   2.0890   0.6492   2.0890   0.6492 0.000000 0.000000 
1 1 1   20    0   84 o   1.3890   0.5914   1.3890   0.5914   1.3890   0.5914 0.000000 0.000000 
1 1 1   20    2    0 o   1.2670   0.5766   1.2670   0.5766   1.2670   0.5766 0.000000 0.000000 
1 1 1   20    2    1 o   4.2780   0.3272   4.3580   0.3910   4.1970   0.5248 0.1617000 0.6545000 
1 1 1   20    2    2 o   1.7310   0.5289   1.2320   0.5683   2.2310   0.8920 -0.9985000 1.058000 
1 1 1   20    2    3 f   2.4590   0.5064   2.9960   0.5882   1.9220   0.8245 1.074000 1.013000 
1 1 1   20    2    4 o   7.2580   0.1855   7.5360   0.2594   6.9810   0.2652 0.5547000 0.3710000 
1 1 1   20    2    5 o   3.2690   0.3744   3.5420   0.4855   2.9950   0.5701 0.5469000 0.7488000 
1 1 1   20    2    6 o   1.9670   0.4755   1.9730   0.6824   1.9600   0.6622 0.1329000E-01 0.9509000 
1 1 1   20    2    7 o   4.3020   0.2832   4.4420   0.3951   4.1630   0.4057 0.2786000 0.5663000 
1 1 1   20    2    8 o   2.1200   0.4757   2.1110   0.6863   2.1290   0.6590 -0.1793000E-01 0.9515000 
1 1 1   20    2    9 o   2.6740   0.4825   3.8140   0.7315   1.5340   0.6295 2.280000 0.9651000 
1 1 1   20    2   10 o   5.1320   0.3135   4.8720   0.5406   5.3920   0.3178 -0.5199000 0.6271000 
1 1 1   20    2   11 o   3.1630   0.4895   3.6830   0.7643   2.6430   0.6119 1.040000 0.9791000 
1 1 1   20    2   12 o   3.8990   0.3459   3.9220   0.5303   3.8760   0.4442 0.4554000E-01 0.6917000 
1 1 1   20    2   13 o   5.7230   0.2446   5.6580   0.3943   5.7890   0.2896 -0.1315000 0.4892000 
1 1 1   20    2   14 f   2.4400   0.4791   3.0920   0.6865   1.7880   0.6684 1.304000 0.9581000 
1 1 1   20    2   15 o   3.5620   0.3669   3.8680   0.5462   3.2560   0.4899 0.6116000 0.7337000 
1 1 1   20    2   16 o   3.4200   0.4058   3.2480   0.6683   3.5930   0.4604 -0.3451000 0.8116000 
1 1 1   20    2   17 f   6.6960   0.2053   6.5840   0.3157   6.8080   0.2626 -0.2235000 0.4106000 
1 1 1   20    2   18 o   2.2220   0.4519   2.9150   0.6509   1.5290   0.6270 1.385000 0.9038000 
1 1 1   20    2   19 o   3.4320   0.4715   3.0380   0.6774   3.8260   0.6561 -0.7881000 0.9430000 
1 1 1   20    2   20 o   3.9770   0.3332   3.9030   0.5161   4.0520   0.4215 -0.1495000 0.6664000 
1 1 1   20    2   21 f   2.2400   0.5081   2.4480   0.7387   2.0330   0.6980 0.4148000 1.016000 
1 1 1   20    2   22 o   1.6350   0.4782   1.8160   0.7218   1.4530   0.6276 0.3631000 0.9565000 
1 1 1   20    2   23 o   3.7000   0.3436   3.9620   0.5301   3.4370   0.4373 0.5247000 0.6872000 
1 1 1   20    2   24 o   5.4600   0.2469   5.3870   0.4108   5.5340   0.2739 -0.1475000 0.4937000 
1 1 1   20    2   25 o   2.1740   0.5363   2.2130   0.8753   2.1360   0.6198 0.7749000E-01 1.073000 
1 1 1   20    2   26 o   3.3390   0.4313  ?   ?    3.3390   0.4313      ?      ? 
1 1 1   20    2   27 o   1.7690   0.5321   2.2510   0.9063   1.2880   0.5579 0.9629000 1.064000 
1 1 1   20    2   28 o   1.5440   0.4771   1.7420   0.7652   1.3470   0.5701 0.3952000 0.9542000 
1 1 1   20    2   29 o   2.6270   0.6508   2.5400   0.8835   2.7140   0.9558 -0.1736000 1.302000 
1 1 1   20    2   30 o   3.1990   0.6259   3.2010   0.8009   3.1980   0.9622 0.2613000E-02 1.252000 
1 1 1   20    2   31 o   3.3380   0.4593   3.8060   0.7734   2.8700   0.4955 0.9353000 0.9185000 
1 1 1   20    2   32 o   1.7920   0.5133   2.1950   0.8535   1.3880   0.5705 0.8070000 1.027000 
1 1 1   20    2   33 o   4.3600   0.3439   5.3610   0.5698   3.3590   0.3853 2.003000 0.6878000 
1 1 1   20    2   34 o   1.9370   0.5158   2.0710   0.8450   1.8030   0.5920 0.2679000 1.032000 
1 1 1   20    2   35 f   1.8140   0.5124   2.2480   0.8602   1.3800   0.5571 0.8675000 1.025000 
1 1 1   20    2   36 o   4.1910   0.3732   3.8180   0.6915   4.5640   0.2811 -0.7463000 0.7464000 
1 1 1   20    2   37 o   5.2690   0.2741   5.3440   0.4947   5.1930   0.2363 0.1505000 0.5482000 
1 1 1   20    2   38 o   4.1290   0.3870   3.7570   0.7296   4.5020   0.2582 -0.7449000 0.7740000 
1 1 1   20    2   39 o   2.2990   0.4398   1.8580   0.7776   2.7410   0.4111 -0.8837000 0.8796000 
1 1 1   20    2   40 o   3.1770   0.4406   2.7190   0.8294   3.6350   0.2974 -0.9159000 0.8811000 
1 1 1   20    2   41 o   1.8540   0.4666   1.8860   0.7759   1.8220   0.5184 0.6367000E-01 0.9331000 
1 1 1   20    2   42 o   2.0600   0.4618   2.0720   0.7838   2.0480   0.4887 0.2399000E-01 0.9236000 
1 1 1   20    2   43 o   3.1270   0.4165   2.8580   0.7819   3.3960   0.2872 -0.5378000 0.8329000 
1 1 1   20    2   44 o   1.7080   0.4553   1.8670   0.7569   1.5490   0.5061 0.3181000 0.9105000 
1 1 1   20    2   45 o   2.8020   0.4168   2.4470   0.7851   3.1580   0.2803 -0.7118000 0.8336000 
1 1 1   20    2   46 o   1.5520   0.4358   1.6690   0.7295   1.4350   0.4771 0.2346000 0.8716000 
1 1 1   20    2   47 o   1.6920   0.4692   2.1110   0.8171   1.2740   0.4612 0.8373000 0.9383000 
1 1 1   20    2   48 o   2.2200   0.4136   1.8980   0.7765   2.5410   0.2853 -0.6426000 0.8272000 
1 1 1   20    2   49 o   1.3640   0.4357   1.8880   0.7851   0.8403   0.3781 1.048000 0.8714000 
1 1 1   20    2   50 o   5.7400   0.2531   5.4710   0.4787   6.0100   0.1645 -0.5389000 0.5062000 
1 1 1   20    2   51 o   2.2280   0.6130   2.0880   0.8491   2.3680   0.8845 -0.2795000 1.226000 
1 1 1   20    2   52 o   4.6480   0.4621   3.8540   0.7387   5.4430   0.5552 -1.589000 0.9241000 
1 1 1   20    2   53 o   1.9770   0.5586   1.3830   0.6543   2.5700   0.9055 -1.187000 1.117000 
1 1 1   20    2   54 o   3.0240   0.5877   2.7810   0.8376   3.2680   0.8246 -0.4871000 1.175000 
1 1 1   20    2   55 o   2.0660   0.6279   1.7100   0.7431   2.4230   1.0120 -0.7135000 1.256000 
1 1 1   20    2   56 f   2.0280   0.5871   2.1920   0.7899   1.8630   0.8689 0.3292000 1.174000 
1 1 1   20    2   57 o   1.8260   0.5484   1.9650   0.7751   1.6880   0.7760 0.2774000 1.097000 
1 1 1   20    2   58 o   2.4160   0.5992   2.4020   0.7955   2.4300   0.8962 -0.2790000E-01 1.198000 
1 1 1   20    2   59 o   2.8110   0.4162   2.7770   0.7766   2.8440   0.3000 -0.6757000E-01 0.8325000 
1 1 1   20    2   60 o   1.5390   0.4508   1.8750   0.7649   1.2030   0.4772 0.6713000 0.9015000 
1 1 1   20    2   61 o   3.0760   0.3858   3.2810   0.7039   2.8720   0.3162 0.4086000 0.7717000 
1 1 1   20    2   62 o   1.4740   0.4386   1.9690   0.7587   0.9792   0.4403 0.9902000 0.8773000 
1 1 1   20    2   63 o   1.5690   0.3890   1.2710   0.6093   1.8670   0.4837 -0.5952000 0.7779000 
1 1 1   20    2   64 o   1.9770   0.4571   2.0150   0.7722   1.9400   0.4894 0.7510000E-01 0.9142000 
1 1 1   20    2   65 o   1.9170   0.4456   1.8810   0.7384   1.9530   0.4989 -0.7104000E-01 0.8911000 
1 1 1   20    2   66 o   1.3050   0.4151   1.6200   0.6960   0.9904   0.4524 0.6293000 0.8301000 
1 1 1   20    2   67 o   1.4670   0.4304   1.5430   0.6788   1.3900   0.5295 0.1530000 0.8609000 
1 1 1   20    2   68 o   2.3070   0.4473   2.3090   0.7618   2.3050   0.4691 0.3782000E-02 0.8947000 
1 1 1   20    2   69 o   2.0060   0.4287   1.6530   0.7039   2.3580   0.4895 -0.7049000 0.8573000 
1 1 1   20    2   70 o   1.4170   0.4323   1.5830   0.6886   1.2510   0.5229 0.3326000 0.8646000 
1 1 1   20    2   71 o   1.7340   0.4585   1.7300   0.7194   1.7390   0.5688 -0.8935000E-02 0.9171000 
1 1 1   20    2   72 f   1.5900   0.4534   1.6460   0.7093   1.5340   0.5651 0.1122000 0.9068000 
1 1 1   20    2   73 o   1.5490   0.4343   1.4950   0.6734   1.6030   0.5488 -0.1086000 0.8686000 
1 1 1   20    2   74 o   1.8020   0.4628   2.4080   0.7688   1.1950   0.5155 1.213000 0.9257000 
1 1 1   20    2   75 o   1.6030   0.4127   1.5460   0.5992   1.6600   0.5676 -0.1139000 0.8253000 
1 1 1   20    2   76 o   1.5380   0.4044   1.2940   0.5693   1.7830   0.5745 -0.4890000 0.8088000 
1 1 1   20    2   77 o   1.6670   0.4052   1.3310   0.5854   2.0020   0.5603 -0.6712000 0.8103000 
1 1 1   20    2   78 o   1.5590   0.4519   1.7100   0.7104   1.4070   0.5587 0.3029000 0.9038000 
1 1 1   20    2   79 o   2.2140   0.4963   2.6090   0.8004   1.8190   0.5869 0.7902000 0.9926000 
1 1 1   20    2   80 o   1.3880   0.4268   1.3470   0.6329   1.4280   0.5728 -0.8079000E-01 0.8537000 
1 1 1   20    2   81 o   1.8850   0.4374   1.7990   0.6362   1.9710   0.6004 -0.1721000 0.8747000 
1 1 1   20    2   82 o   1.5940   0.4143   1.9880   0.6351   1.2010   0.5321 0.7871000 0.8285000 
1 1 1   20    2   83 f   1.8360   0.4937   1.6310   0.6252   2.0420   0.7643 -0.4116000 0.9874000 
1 1 1   20    2   84 o   1.4290   0.4506   1.2120   0.5472   1.6460   0.7160 -0.4340000 0.9011000 
1 1 1   20    4    0 o   1.3970   0.6509   1.3970   0.6509   1.3970   0.6509 0.000000 0.000000 
1 1 1   20    4    1 o   1.9370   0.5122   2.0310   0.6986   1.8420   0.7491 0.1894000 1.024000 
1 1 1   20    4    2 o   2.1930   0.4907   2.2460   0.7033   2.1410   0.6843 0.1050000 0.9813000 
1 1 1   20    4    3 o   2.0090   0.5154   1.7910   0.6885   2.2260   0.7671 -0.4356000 1.031000 
1 1 1   20    4    4 o   2.3910   0.4717   2.8980   0.5992   1.8840   0.7287 1.014000 0.9434000 
1 1 1   20    4    5 o   2.0720   0.4972   2.1490   0.7112   1.9950   0.6951 0.1538000 0.9944000 
1 1 1   20    4    6 o   2.5220   0.4594   2.0910   0.7148   2.9530   0.5774 -0.8615000 0.9189000 
1 1 1   20    4    7 o   3.2150   0.3983   3.6160   0.5084   2.8130   0.6133 0.8028000 0.7966000 
1 1 1   20    4    8 o   2.7780   0.4560   2.5980   0.6807   2.9580   0.6071 -0.3594000 0.9121000 
1 1 1   20    4    9 f   4.7190   0.2747   4.5980   0.4007   4.8390   0.3759 -0.2410000 0.5494000 
1 1 1   20    4   10 o   1.8160   0.4677   2.2080   0.6984   1.4240   0.6222 0.7835000 0.9353000 
1 1 1   20    4   11 o   5.5450   0.2278   5.5220   0.3257   5.5680   0.3187 -0.4575000E-01 0.4557000 
1 1 1   20    4   12 o   3.3070   0.3885   3.0270   0.5979   3.5870   0.4963 -0.5596000 0.7770000 
1 1 1   20    4   13 o   1.4480   0.4500   1.8620   0.7455   1.0350   0.5041 0.8267000 0.8999000 
1 1 1   20    4   14 f   7.5670   0.2492   7.8770   0.4196   7.2580   0.2690 0.6192000 0.4985000 
1 1 1   20    4   15 o   2.3850   0.5505   1.9820   0.7570   2.7870   0.7994 -0.8055000 1.101000 
1 1 1   20    4   16 o   5.0690   0.3416   5.3280   0.4200   4.8090   0.5389 0.5196000 0.6833000 
1 1 1   20    4   17 o   3.7320   0.4054   4.3480   0.5013   3.1170   0.6371 1.232000 0.8107000 
1 1 1   20    4   18 o   5.4390   0.2771   5.4040   0.4131   5.4740   0.3694 -0.7064000E-01 0.5542000 
1 1 1   20    4   19 o   5.0670   0.3831   4.9540   0.6907   5.1800   0.3317 -0.2255000 0.7662000 
1 1 1   20    4   20 o   5.6060   0.3476   5.6430   0.6272   5.5690   0.2999 0.7448000E-01 0.6953000 
1 1 1   20    4   21 f   2.6670   0.4662   1.7660   0.8121   3.5690   0.4579 -1.804000 0.9323000 
1 1 1   20    4   22 o   2.7060   0.5713   2.8040   0.9801   2.6080   0.5874 0.1965000 1.143000 
1 1 1   20    4   23 o   1.7720   0.5473   2.3780   0.9538   1.1670   0.5368 1.211000 1.095000 
1 1 1   20    4   24 o   3.6730   0.5346   3.2860   1.0010   4.0600   0.3753 -0.7735000 1.069000 
1 1 1   20    4   25 f   2.1690   0.8004  ?   ?    2.1690   0.8004      ?      ? 
1 1 1   20    4   26 o   4.2860   0.6087  ?   ?    4.2860   0.6087      ?      ? 
1 1 1   20    4   27 o   1.3110   0.4505   1.5920   0.7551   1.0300   0.4914 0.5624000 0.9009000 
1 1 1   20    4   28 o   2.4810   0.5663   2.8050   0.9486   2.1580   0.6187 0.6467000 1.133000 
1 1 1   20    4   29 o   2.5430   0.5426   2.2200   0.9413   2.8660   0.5400 -0.6460000 1.085000 
1 1 1   20    4   30 o   1.8650   0.5512   2.0380   0.8962   1.6910   0.6421 0.3475000 1.102000 
1 1 1   20    4   31 o   3.6780   0.5369   3.3040   1.0060   4.0520   0.3749 -0.7475000 1.074000 
1 1 1   20    4   32 o   3.4110   0.4873   2.6720   0.9150   4.1490   0.3360 -1.477000 0.9747000 
1 1 1   20    4   33 o   3.6600   0.4666   3.5470   0.8603   3.7730   0.3617 -0.2265000 0.9332000 
1 1 1   20    4   34 o   3.5690   0.4571   3.4060   0.8403   3.7310   0.3603 -0.3244000 0.9143000 
1 1 1   20    4   35 o   1.6950   0.4942   1.9320   0.7971   1.4580   0.5843 0.4737000 0.9883000 
1 1 1   20    4   36 o   6.3300   0.2565   6.1970   0.4651   6.4630   0.2167 -0.2662000 0.5131000 
1 1 1   20    4   37 o   1.8380   0.4979   1.8850   0.8017   1.7910   0.5907 0.9480000E-01 0.9958000 
1 1 1   20    4   38 o   3.5910   0.4170   3.5080   0.7855   3.6740   0.2801 -0.1657000 0.8339000 
1 1 1   20    4   39 o   2.8990   0.5850   3.1310   0.7733   2.6680   0.8780 0.4634000 1.170000 
1 1 1   20    4   40 o   4.7780   0.4199   5.2690   0.5465   4.2880   0.6377 0.9804000 0.8399000 
1 1 1   20    4   41 o   1.7100   0.5291   1.5450   0.7032   1.8750   0.7908 -0.3302000 1.058000 
1 1 1   20    4   42 o   2.0100   0.5773   1.9510   0.7958   2.0680   0.8366 -0.1172000 1.155000 
1 1 1   20    4   43 o   2.3810   0.5963   2.5590   0.8445   2.2040   0.8421 0.3545000 1.193000 
1 1 1   20    4   44 o   1.7010   0.5303   1.5350   0.6978   1.8670   0.7987 -0.3319000 1.061000 
1 1 1   20    4   45 f   3.0030   0.5344   2.1210   0.8015   3.8840   0.7070 -1.763000 1.069000 
1 1 1   20    4   46 o   4.9020   0.4734   4.4830   0.5386   5.3210   0.7787 -0.8379000 0.9468000 
1 1 1   20    4   47 o   2.6370   0.5862   1.4890   0.6862   3.7850   0.9506 -2.296000 1.172000 
1 1 1   20    4   48 o   2.3140   0.6470   2.0870   0.8234   2.5410   0.9982 -0.4542000 1.294000 
1 1 1   20    4   49 o   3.4620   0.5403   3.6910   0.6921   3.2340   0.8299 0.4572000 1.081000 
1 1 1   20    4   50 o   2.6110   0.5852   2.9890   0.8028   2.2330   0.8518 0.7564000 1.170000 
1 1 1   20    4   51 o   3.1690   0.6832   3.0760   1.0710   3.2610   0.8482 -0.1842000 1.366000 
1 1 1   20    4   52 o   2.2650   0.6335   2.1410   0.9388   2.3880   0.8508 -0.2476000 1.267000 
1 1 1   20    4   53 o   2.9350   0.5951   3.3470   0.8217   2.5240   0.8609 0.8229000 1.190000 
1 1 1   20    4   54 o   1.9700   0.5146   2.5710   0.7913   1.3680   0.6582 1.203000 1.029000 
1 1 1   20    4   55 o   2.4850   0.6053   1.6530   0.7145   3.3170   0.9773 -1.663000 1.211000 
1 1 1   20    4   56 o   2.1210   0.5874   2.4050   0.7994   1.8380   0.8608 0.5673000 1.175000 
1 1 1   20    4   57 o   2.5990   0.5738   3.0140   0.7417   2.1840   0.8758 0.8302000 1.148000 
1 1 1   20    4   58 o   2.1970   0.5848   1.6860   0.7247   2.7070   0.9182 -1.021000 1.170000 
1 1 1   20    4   59 o   2.9770   0.5991   3.1220   0.7727   2.8310   0.9157 0.2908000 1.198000 
1 1 1   20    4   60 o   1.9530   0.5645   1.9950   0.7656   1.9110   0.8299 0.8422000E-01 1.129000 
1 1 1   20    4   61 o   3.8450   0.4951   3.8720   0.5963   3.8190   0.7906 0.5255000E-01 0.9902000 
1 1 1   20    4   62 o   1.9430   0.5694   2.0060   0.7956   1.8800   0.8147 0.1260000 1.139000 
1 1 1   20    4   63 o   1.5590   0.5036   1.6950   0.7472   1.4220   0.6754 0.2728000 1.007000 
1 1 1   20    4   64 o   3.2220   0.5696   3.0720   0.7874   3.3730   0.8233 -0.3009000 1.139000 
1 1 1   20    4   65 o   1.7260   0.5278   1.9540   0.7802   1.4970   0.7111 0.4567000 1.056000 
1 1 1   20    4   66 o   2.3420   0.5981   2.0830   0.7707   2.6010   0.9148 -0.5187000 1.196000 
1 1 1   20    4   67 o   1.8250   0.5496   1.7830   0.7349   1.8660   0.8173 -0.8305000E-01 1.099000 
1 1 1   20    4   68 o   2.2870   0.5969   2.1380   0.7722   2.4350   0.9105 -0.2968000 1.194000 
1 1 1   20    4   69 o   2.2250   0.5919   2.1760   0.7808   2.2740   0.8898 -0.9845000E-01 1.184000 
1 1 1   20    4   70 o   2.4660   0.6566   1.8220   0.7464   3.1110   1.0800 -1.289000 1.313000 
1 1 1   20    4   71 o   2.7670   0.6580   2.8560   0.7646   2.6790   1.0710 0.1769000 1.316000 
1 1 1   20    4   72 o   2.6980   0.6277   2.6570   0.8498   2.7400   0.9240 -0.8353000E-01 1.255000 
1 1 1   20    4   73 o   1.7710   0.5261   1.5730   0.7199   1.9690   0.7672 -0.3961000 1.052000 
1 1 1   20    4   74 o   1.7700   0.5184   2.0470   0.7797   1.4930   0.6835 0.5544000 1.037000 
1 1 1   20    4   75 o   1.6440   0.4998   2.0580   0.8110   1.2300   0.5842 0.8274000 0.9995000 
1 1 1   20    4   76 o   1.6260   0.5002   1.6500   0.7284   1.6010   0.6856 0.4881000E-01 1.000000 
1 1 1   20    4   77 o   1.1540   0.3804   1.0820   0.4867   1.2250   0.5846 -0.1431000 0.7607000 
1 1 1   20    4   78 o   1.4600   0.4766   1.0590   0.4882   1.8610   0.8186 -0.8020000 0.9531000 
1 1 1   20    4   79 o   2.1130   0.5502   1.4690   0.5762   2.7570   0.9376 -1.289000 1.100000 
1 1 1   20    4   80 o   1.8020   0.4136   1.9600   0.5800   1.6440   0.5897 0.3168000 0.8272000 
1 1 1   20    4   81 o   2.5760   0.4733   2.6030   0.7654   2.5490   0.5569 0.5378000E-01 0.9465000 
1 1 1   20    4   82 o   2.5200   0.3674   2.1300   0.5844   2.9100   0.4455 -0.7801000 0.7348000 
1 1 1   20    4   83 f   1.6040   0.4339   1.5490   0.6288   1.6590   0.5981 -0.1098000 0.8678000 
1 1 1   20    6    0 f   1.8650   0.7532   1.8650   0.7532   1.8650   0.7532 0.000000 0.000000 
1 1 1   20    6    1 o   2.0880   0.4970   2.3940   0.6632   1.7820   0.7405 0.6121000 0.9941000 
1 1 1   20    6    2 o   2.2270   0.5269   2.5400   0.7199   1.9130   0.7696 0.6269000 1.054000 
1 1 1   20    6    3 o   4.6580   0.3401   4.8470   0.4228   4.4700   0.5329 0.3766000 0.6802000 
1 1 1   20    6    4 o   3.1900   0.4899   3.0760   0.6583   3.3030   0.7258 -0.2278000 0.9799000 
1 1 1   20    6    5 o   9.4480   0.1764   9.4180   0.2641   9.4770   0.2339 -0.5887000E-01 0.3528000 
1 1 1   20    6    6 o   1.7290   0.4840   1.5030   0.6634   1.9560   0.7050 -0.4529000 0.9680000 
1 1 1   20    6    7 f   2.3250   0.4662   3.1990   0.6800   1.4510   0.6380 1.748000 0.9324000 
1 1 1   20    6    8 o   1.9130   0.5004   1.8960   0.7216   1.9310   0.6934 -0.3492000E-01 1.001000 
1 1 1   20    6    9 o   4.0410   0.4578   4.4360   0.7652   3.6470   0.5029 0.7890000 0.9156000 
1 1 1   20    6   10 o   3.7930   0.4904   4.0120   0.8387   3.5750   0.5085 0.4368000 0.9807000 
1 1 1   20    6   11 o   1.6020   0.4767   1.7980   0.7060   1.4050   0.6406 0.3935000 0.9533000 
1 1 1   20    6   12 o   2.2420   0.5713   2.3980   0.7475   2.0850   0.8641 0.3124000 1.143000 
1 1 1   20    6   13 f   5.6990   0.2670   5.8640   0.3531   5.5330   0.4006 0.3308000 0.5341000 
1 1 1   20    6   14 o   2.2610   0.5119   2.4010   0.7401   2.1210   0.7075 0.2804000 1.024000 
1 1 1   20    6   15 f   2.5600   0.4826   2.3200   0.7111   2.7990   0.6526 -0.4796000 0.9652000 
1 1 1   20    6   16 o   5.0560   0.2993   4.9800   0.4288   5.1330   0.4177 -0.1532000 0.5987000 
1 1 1   20    6   17 o   3.4220   0.4035   3.3590   0.6036   3.4860   0.5358 -0.1271000 0.8071000 
1 1 1   20    6   18 o   4.4980   0.3176   4.0310   0.5123   4.9640   0.3756 -0.9325000 0.6352000 
1 1 1   20    6   19 o   6.1110   0.2426   5.6840   0.3814   6.5390   0.3000 -0.8546000 0.4853000 
1 1 1   20    6   20 o   4.3560   0.3201   4.1870   0.4956   4.5260   0.4053 -0.3385000 0.6402000 
1 1 1   20    6   21 o   2.3570   0.6054   2.8640   0.9976   1.8490   0.6861 1.015000 1.211000 
1 1 1   20    6   22 f   2.2230   0.5387   1.8360   0.8420   2.6110   0.6722 -0.7744000 1.077000 
1 1 1   20    6   23 o   1.7030   0.4700   1.3350   0.6190   2.0720   0.7074 -0.7372000 0.9400000 
1 1 1   20    6   24 o   4.0050   0.4191   3.4520   0.7163   4.5590   0.4354 -1.107000 0.8383000 
1 1 1   20    6   25 o   3.8640   0.4619   4.0020   0.6056   3.7250   0.6976 0.2768000 0.9238000 
1 1 1   20    6   26 o   2.2470   0.5185   2.4780   0.7461   2.0160   0.7201 0.4619000 1.037000 
1 1 1   20    6   27 o   2.1040   0.4973   1.7520   0.7097   2.4550   0.6969 -0.7028000 0.9946000 
1 1 1   20    6   28 o   1.4770   0.4610   1.2190   0.5768   1.7350   0.7194 -0.5156000 0.9221000 
1 1 1   20    6   29 o   3.2080   0.6162   2.9310   1.0320   3.4860   0.6731 -0.5550000 1.232000 
1 1 1   20    6   30 o   1.7900   0.5556   1.7620   0.8232   1.8190   0.7462 -0.5713000E-01 1.111000 
1 1 1   20    6   31 o   3.1790   0.5998   3.9170   0.9759   2.4410   0.6977 1.476000 1.200000 
1 1 1   20    6   32 o   2.6920   0.5753   2.2840   0.9638   3.1000   0.6285 -0.8168000 1.151000 
1 1 1   20    6   33 o   2.2380   0.6156   2.9050   1.0370   1.5720   0.6636 1.332000 1.231000 
1 1 1   20    6   34 o   3.2580   0.5338   3.2840   0.8981   3.2320   0.5772 0.5204000E-01 1.068000 
1 1 1   20    6   35 o   2.3530   0.5452   3.2010   0.8914   1.5050   0.6282 1.696000 1.090000 
1 1 1   20    6   36 o   5.3230   0.3213   5.7020   0.5687   4.9430   0.2991 0.7585000 0.6426000 
1 1 1   20    6   37 o   6.2580   0.3668   5.8500   0.5787   6.6660   0.4508 -0.8169000 0.7336000 
1 1 1   20    6   38 o   2.3920   0.6337   2.6050   0.9365   2.1790   0.8539 0.4261000 1.267000 
1 1 1   20    6   39 o   2.0630   0.5843   2.6270   0.9272   1.4990   0.7113 1.128000 1.169000 
1 1 1   20    6   40 o   1.8030   0.5850   1.3870   0.6744   2.2200   0.9560 -0.8324000 1.170000 
1 1 1   20    6   41 o   2.3340   0.6214   2.0680   0.8619   2.6000   0.8954 -0.5324000 1.243000 
1 1 1   20    6   42 o   1.9150   0.5694   2.4480   0.9231   1.3820   0.6670 1.066000 1.139000 
1 1 1   20    6   43 o   3.7080   0.6634   3.1790   0.9050   4.2360   0.9702 -1.058000 1.327000 
1 1 1   20    6   44 f   2.5180   0.6655   2.7950   0.9174   2.2410   0.9644 0.5535000 1.331000 
1 1 1   20    6   45 o   2.8800   0.6702   2.4390   0.9005   3.3200   0.9929 -0.8819000 1.340000 
1 1 1   20    6   46 o   2.8140   0.6080   2.3730   0.8865   3.2550   0.8322 -0.8821000 1.216000 
1 1 1   20    6   47 o   2.5680   0.6248   2.6770   0.8874   2.4590   0.8798 0.2180000 1.250000 
1 1 1   20    6   48 o   2.3800   0.6202   2.3980   0.8810   2.3620   0.8733 0.3664000E-01 1.240000 
1 1 1   20    6   49 o   3.1770   0.5618   2.2500   0.8780   4.1040   0.7012 -1.855000 1.124000 
1 1 1   20    6   50 o   2.4680   0.6593   2.9400   1.0260   1.9950   0.8286 0.9450000 1.319000 
1 1 1   20    6   51 o   2.9220   0.6287   3.0140   0.8935   2.8290   0.8847 0.1846000 1.257000 
1 1 1   20    6   52 o   2.8270   0.5314   3.7260   0.6721   1.9280   0.8232 1.798000 1.063000 
1 1 1   20    6   53 o   2.5940   0.5875   2.8210   0.7737   2.3670   0.8843 0.4540000 1.175000 
1 1 1   20    6   54 o   2.2620   0.6260   2.2440   0.8145   2.2800   0.9509 -0.3544000E-01 1.252000 
1 1 1   20    6   55 o   2.3980   0.6315   2.3650   0.8133   2.4310   0.9663 -0.6672000E-01 1.263000 
1 1 1   20    6   56 o   2.1080   0.5546   1.5060   0.6861   2.7100   0.8716 -1.204000 1.109000 
1 1 1   20    6   57 o   2.6350   0.5942   2.7460   0.7998   2.5240   0.8790 0.2214000 1.188000 
1 1 1   20    6   58 o   2.3300   0.6096   2.3670   0.8273   2.2930   0.8956 0.7358000E-01 1.219000 
1 1 1   20    6   59 o   2.2530   0.6028   1.8690   0.7634   2.6360   0.9331 -0.7668000 1.206000 
1 1 1   20    6   60 f   4.0930   0.5086   4.6770   0.5212   3.5090   0.8736 1.167000 1.017000 
1 1 1   20    6   61 o   2.2430   0.5966   1.7380   0.7475   2.7480   0.9299 -1.010000 1.193000 
1 1 1   20    6   62 o   1.7680   0.5448   1.6110   0.7031   1.9260   0.8325 -0.3151000 1.090000 
1 1 1   20    6   63 o   4.2340   0.4726   4.0380   0.6083   4.4290   0.7235 -0.3914000 0.9453000 
1 1 1   20    6   64 o   1.8240   0.5445   1.4010   0.6489   2.2470   0.8745 -0.8463000 1.089000 
1 1 1   20    6   65 o   2.4420   0.5608   1.7240   0.7323   3.1590   0.8497 -1.435000 1.122000 
1 1 1   20    6   66 o   3.0980   0.5540   2.3600   0.8037   3.8350   0.7627 -1.474000 1.108000 
1 1 1   20    6   67 o   3.0860   0.6595   2.3830   0.8178   3.7880   1.0350 -1.404000 1.319000 
1 1 1   20    6   68 o   1.9320   0.5790   2.3190   0.9150   1.5450   0.7099 0.7739000 1.158000 
1 1 1   20    6   69 o   2.7690   0.6962   2.9260   1.0830   2.6110   0.8752 0.3151000 1.392000 
1 1 1   20    6   70 o   2.0540   0.6508   2.6740   1.1030   1.4340   0.6910 1.240000 1.302000 
1 1 1   20    6   71 o   2.7630   0.7197   2.3490   0.9568   3.1770   1.0750 -0.8278000 1.439000 
1 1 1   20    6   72 o   2.4200   0.6851   2.4270   0.9367   2.4120   1.0000 0.1461000E-01 1.370000 
1 1 1   20    6   73 o   1.5730   0.5174   1.8150   0.8258   1.3310   0.6236 0.4846000 1.035000 
1 1 1   20    6   74 o   1.7790   0.5259   1.6030   0.7295   1.9550   0.7577 -0.3513000 1.052000 
1 1 1   20    6   75 f   1.2900   0.4333   1.2270   0.6004   1.3540   0.6249 -0.1272000 0.8666000 
1 1 1   20    6   76 o   1.9580   0.5330   1.5950   0.7270   2.3220   0.7796 -0.7272000 1.066000 
1 1 1   20    6   77 o   1.9390   0.5354   1.6280   0.7299   2.2490   0.7834 -0.6218000 1.071000 
1 1 1   20    6   78 o   2.4090   0.5516   2.3160   0.7890   2.5020   0.7709 -0.1867000 1.103000 
1 1 1   20    6   79 o   2.0420   0.5619   1.8440   0.7569   2.2400   0.8306 -0.3962000 1.124000 
1 1 1   20    6   80 o   1.6510   0.4793   1.3050   0.5049   1.9970   0.8149 -0.6927000 0.9586000 
1 1 1   20    6   81 o   1.7270   0.4492   1.7720   0.5486   1.6830   0.7115 0.8943000E-01 0.8984000 
1 1 1   20    8    0 o   1.5790   0.6952   1.5790   0.6952   1.5790   0.6952 0.000000 0.000000 
1 1 1   20    8    1 o   1.4450   0.4822   1.4370   0.6594   1.4530   0.7037 -0.1656000E-01 0.9644000 
1 1 1   20    8    2 o   1.8580   0.7385   1.8580   0.7385  ?   ?       ?      ? 
1 1 1   20    8    3 o   3.6870   0.5120   4.7300   0.4631   2.6440   0.9134 2.087000 1.024000 
1 1 1   20    8    4 o   1.8000   0.5224   1.9560   0.7612   1.6450   0.7157 0.3114000 1.045000 
1 1 1   20    8    5 o   4.9530   0.3210   4.7410   0.4526   5.1640   0.4554 -0.4225000 0.6421000 
1 1 1   20    8    6 o   3.6580   0.5637   3.0160   0.9964   4.3000   0.5274 -1.285000 1.127000 
1 1 1   20    8    7 o   2.6730   0.5354   2.9400   0.7164   2.4070   0.7958 0.5327000 1.071000 
1 1 1   20    8    8 o   1.8030   0.5312   1.9400   0.7386   1.6650   0.7636 0.2752000 1.062000 
1 1 1   20    8    9 o   3.8370   0.4298   3.3170   0.6270   4.3560   0.5881 -1.039000 0.8596000 
1 1 1   20    8   10 o   2.2220   0.5281   2.2700   0.7461   2.1740   0.7477 0.9631000E-01 1.056000 
1 1 1   20    8   11 o   2.7590   0.4781   3.2940   0.6052   2.2240   0.7402 1.070000 0.9562000 
1 1 1   20    8   12 o   3.8010   0.3843   3.9810   0.4928   3.6210   0.5898 0.3606000 0.7685000 
1 1 1   20    8   13 o   3.7320   0.3977   3.1870   0.6014   4.2780   0.5205 -1.091000 0.7954000 
1 1 1   20    8   14 o   1.8600   0.5052   1.6140   0.6752   2.1050   0.7516 -0.4907000 1.010000 
1 1 1   20    8   15 o   4.4010   0.3283   4.5410   0.4207   4.2620   0.5041 0.2794000 0.6566000 
1 1 1   20    8   16 o   2.7000   0.4968   2.3280   0.7124   3.0730   0.6926 -0.7452000 0.9936000 
1 1 1   20    8   17 o   2.1240   0.5137   1.7970   0.6873   2.4520   0.7636 -0.6550000 1.027000 
1 1 1   20    8   18 o   6.5320   0.2343   6.4030   0.3061   6.6600   0.3547 -0.2566000 0.4685000 
1 1 1   20    8   19 o   6.0820   0.2418   5.6710   0.3247   6.4940   0.3585 -0.8233000 0.4837000 
1 1 1   20    8   20 f   4.8510   0.3048   4.3790   0.4255   5.3220   0.4367 -0.9437000 0.6097000 
1 1 1   20    8   21 o   8.0630   0.2056   8.0570   0.2730   8.0690   0.3074 -0.1170000E-01 0.4111000 
1 1 1   20    8   22 o   1.8510   0.5160   1.7640   0.7127   1.9390   0.7465 -0.1752000 1.032000 
1 1 1   20    8   23 o   4.5840   0.4766  ?   ?    4.5840   0.4766      ?      ? 
1 1 1   20    8   24 o   5.2760   0.4083  ?   ?    5.2760   0.4083      ?      ? 
1 1 1   20    8   25 o   1.7440   0.4957   1.7150   0.6700   1.7730   0.7307 -0.5726000E-01 0.9913000 
1 1 1   20    8   26 o   4.0320   0.3606   4.0970   0.4344   3.9670   0.5757 0.1301000 0.7212000 
1 1 1   20    8   27 o   4.1230   0.5562   4.5800   0.3752   3.6660   1.0470 0.9144000 1.112000 
1 1 1   20    8   28 o   5.6010   0.5063   6.4590   0.3131   4.7430   0.9631 1.716000 1.013000 
1 1 1   20    8   29 o   3.0100   0.4561   2.8010   0.6083   3.2190   0.6798 -0.4179000 0.9122000 
1 1 1   20    8   30 o   2.3500   0.4743   2.8950   0.6107   1.8060   0.7257 1.089000 0.9485000 
1 1 1   20    8   31 o   5.4290   0.2501   5.3240   0.3352   5.5350   0.3712 -0.2110000 0.5002000 
1 1 1   20    8   32 o   4.3190   0.3093   4.3590   0.3960   4.2800   0.4753 0.7819000E-01 0.6186000 
1 1 1   20    8   33 o   5.2710   0.2444   5.1570   0.3172   5.3850   0.3720 -0.2287000 0.4889000 
1 1 1   20    8   34 o   2.1080   0.4431   1.5100   0.6227   2.7060   0.6305 -1.195000 0.8861000 
1 1 1   20    8   35 o   3.1050   0.3885   2.7700   0.5753   3.4410   0.5223 -0.6706000 0.7770000 
1 1 1   20    8   36 o   3.4090   0.3198   3.7950   0.3768   3.0230   0.5168 0.7715000 0.6396000 
1 1 1   20    8   37 o   3.2330   0.4934   3.3320   0.4213   3.1330   0.8923 0.1983000 0.9868000 
1 1 1   20    8   38 o   2.2670   0.6331   1.6080   0.7526   2.9250   1.0180 -1.317000 1.266000 
1 1 1   20    8   39 o   2.1920   0.6399   2.1700   0.8684   2.2150   0.9401 -0.4552000E-01 1.280000 
1 1 1   20    8   40 o   2.1020   0.6135   2.5130   0.9309   1.6910   0.7993 0.8218000 1.227000 
1 1 1   20    8   41 f   1.7190   0.5518   1.7680   0.8031   1.6690   0.7570 0.9881000E-01 1.104000 
1 1 1   20    8   42 o   2.5910   0.6185   2.2980   0.8885   2.8840   0.8608 -0.5863000 1.237000 
1 1 1   20    8   43 o   1.8680   0.5701   1.7210   0.7855   2.0150   0.8266 -0.2945000 1.140000 
1 1 1   20    8   44 o   3.1610   0.6384   3.7250   0.8787   2.5970   0.9264 1.129000 1.277000 
1 1 1   20    8   45 o   2.3040   0.6327   2.5110   0.9301   2.0960   0.8581 0.4150000 1.265000 
1 1 1   20    8   46 o   5.0660   0.4438   5.1120   0.6293   5.0190   0.6261 0.9351000E-01 0.8877000 
1 1 1   20    8   47 o   3.8080   0.5768   4.1700   0.7550   3.4460   0.8722 0.7236000 1.154000 
1 1 1   20    8   48 o   2.4610   0.6826   2.4870   1.0270   2.4350   0.8999 0.5162000E-01 1.365000 
1 1 1   20    8   49 o   1.9990   0.5870   1.6070   0.7836   2.3910   0.8741 -0.7843000 1.174000 
1 1 1   20    8   50 o   2.8180   0.6378   2.7630   0.9152   2.8720   0.8887 -0.1085000 1.276000 
1 1 1   20    8   51 o   1.6510   0.5368   1.6190   0.7446   1.6830   0.7733 -0.6413000E-01 1.074000 
1 1 1   20    8   52 o   1.8860   0.6108   1.5250   0.7193   2.2470   0.9875 -0.7215000 1.222000 
1 1 1   20    8   53 o   2.3160   0.6549   2.5110   0.8859   2.1210   0.9648 0.3903000 1.310000 
1 1 1   20    8   54 o   1.4670   0.5057   1.2270   0.6053   1.7070   0.8103 -0.4807000 1.011000 
1 1 1   20    8   55 o   2.0550   0.5953   1.8890   0.8069   2.2200   0.8755 -0.3303000 1.191000 
1 1 1   20    8   56 o   2.2710   0.6077   1.7400   0.7806   2.8030   0.9315 -1.063000 1.215000 
1 1 1   20    8   57 o   2.5860   0.6515   2.8410   0.9339   2.3320   0.9085 0.5090000 1.303000 
1 1 1   20    8   58 o   1.5480   0.5169   1.5350   0.7284   1.5600   0.7336 -0.2536000E-01 1.034000 
1 1 1   20    8   59 o   4.9450   0.4690   4.5550   0.7133   5.3360   0.6093 -0.7812000 0.9381000 
1 1 1   20    8   60 o   2.2990   0.6265   1.9430   0.8429   2.6560   0.9270 -0.7133000 1.253000 
1 1 1   20    8   61 o   2.3930   0.6465   2.2430   0.8797   2.5440   0.9476 -0.3014000 1.293000 
1 1 1   20    8   62 o   1.9200   0.5547   1.3310   0.6495   2.5090   0.8994 -1.178000 1.109000 
1 1 1   20    8   63 o   2.6370   0.6776   1.9510   0.8226   3.3230   1.0770 -1.373000 1.355000 
1 1 1   20    8   64 o   2.0750   0.6324   1.7770   0.7853   2.3730   0.9914 -0.5967000 1.265000 
1 1 1   20    8   65 o   2.2030   0.5882   1.7200   0.7637   2.6850   0.8948 -0.9655000 1.176000 
1 1 1   20    8   66 o   1.7970   0.5584   1.7350   0.7647   1.8600   0.8141 -0.1250000 1.117000 
1 1 1   20    8   67 o   1.5580   0.5080   1.6680   0.7444   1.4480   0.6914 0.2200000 1.016000 
1 1 1   20    8   68 o   1.7680   0.5702   1.5160   0.6866   2.0200   0.9104 -0.5039000 1.140000 
1 1 1   20    8   69 o   2.2150   0.6193   2.1180   0.7928   2.3120   0.9516 -0.1935000 1.239000 
1 1 1   20    8   70 o   2.1420   0.5798   2.3600   0.8007   1.9240   0.8387 0.4363000 1.160000 
1 1 1   20    8   71 o   1.9500   0.5741   1.7730   0.7464   2.1270   0.8724 -0.3543000 1.148000 
1 1 1   20    8   72 o   2.1050   0.5642   1.3340   0.6396   2.8760   0.9295 -1.542000 1.128000 
1 1 1   20    8   73 o   2.0100   0.5868   2.3850   0.9406   1.6340   0.7019 0.7508000 1.174000 
1 1 1   20    8   74 f   2.5630   0.6214   2.6350   0.9496   2.4900   0.8019 0.1443000 1.243000 
1 1 1   20    8   75 o   2.0260   0.5507   2.1550   0.7989   1.8960   0.7583 0.2599000 1.101000 
1 1 1   20    8   76 o   1.7430   0.5191   1.9030   0.7664   1.5830   0.7005 0.3200000 1.038000 
1 1 1   20    8   77 o   1.6050   0.5078   1.4330   0.6593   1.7780   0.7726 -0.3456000 1.016000 
1 1 1   20    8   78 o   2.5430   0.5956   2.5000   0.8193   2.5860   0.8647 -0.8562000E-01 1.191000 
1 1 1   20    8   79 o   3.2680   0.9826  ?   ?    3.2680   0.9826      ?      ? 
1 1 1   20   10    0 o   5.8240   0.4496   5.8240   0.4496   5.8240   0.4496 0.000000 0.000000 
1 1 1   20   10    1 f   5.3480   0.4556   5.7640   0.7342   4.9310   0.5395 0.8325000 0.9111000 
1 1 1   20   10    2 o   8.2330   0.3279   8.2010   0.5546   8.2640   0.3500 -0.6292000E-01 0.6558000 
1 1 1   20   10    3 o   2.5500   0.6284   2.2100   0.9506   2.8890   0.8223 -0.6782000 1.257000 
1 1 1   20   10    4 o   7.0900   0.3154   6.8490   0.3823   7.3310   0.5017 -0.4812000 0.6308000 
1 1 1   20   10    5 o   3.6780   0.5471   3.6190   0.6999   3.7370   0.8411 -0.1179000 1.094000 
1 1 1   20   10    6 o   7.0380   0.3027   6.7050   0.3935   7.3710   0.4602 -0.6657000 0.6055000 
1 1 1   20   10    7 o   4.9650   0.4085   4.8470   0.4994   5.0830   0.6465 -0.2352000 0.8169000 
1 1 1   20   10    8 o   4.0660   0.4498   4.2000   0.5927   3.9320   0.6769 0.2673000 0.8997000 
1 1 1   20   10    9 o   3.4010   0.5283   3.3470   0.7101   3.4550   0.7823 -0.1087000 1.057000 
1 1 1   20   10   10 f   1.9670   0.5567   1.7410   0.7433   2.1930   0.8289 -0.4521000 1.113000 
1 1 1   20   10   11 o   4.5400   0.3984   3.9450   0.5931   5.1360   0.5321 -1.191000 0.7968000 
1 1 1   20   10   12 o   2.3860   0.5784   2.3030   0.7968   2.4690   0.8388 -0.1664000 1.157000 
1 1 1   20   10   13 o   4.2230   0.4296   4.4330   0.5202   4.0130   0.6840 0.4205000 0.8593000 
1 1 1   20   10   14 o   1.6860   0.5235   1.6000   0.7014   1.7730   0.7773 -0.1732000 1.047000 
1 1 1   20   10   15 o   4.1980   0.4238   4.3490   0.5192   4.0470   0.6700 0.3020000 0.8477000 
1 1 1   20   10   16 o   1.9620   0.5359   2.3240   0.7812   1.6000   0.7337 0.7232000 1.072000 
1 1 1   20   10   17 o   3.9960   0.4779   4.5830   0.4750   3.4080   0.8293 1.175000 0.9557000 
1 1 1   20   10   18 o   2.2210   0.4987   1.0670   0.5277   3.3740   0.8464 -2.306000 0.9975000 
1 1 1   20   10   19 o   6.5020   0.2664   6.8650   0.3391   6.1390   0.4109 0.7257000 0.5327000 
1 1 1   20   10   20 o   2.6080   0.5760   2.2830   0.8209   2.9330   0.8082 -0.6497000 1.152000 
1 1 1   20   10   21 o   4.1610   0.4303   3.9360   0.6441   4.3860   0.5708 -0.4499000 0.8607000 
1 1 1   20   10   22 o   1.4830   0.4766   1.2950   0.6092   1.6720   0.7331 -0.3775000 0.9532000 
1 1 1   20   10   23 o   2.0860   0.5081   1.3990   0.6392   2.7740   0.7900 -1.374000 1.016000 
1 1 1   20   10   24 o   2.2330   0.5756   2.4330   0.7494   2.0320   0.8738 0.4008000 1.151000 
1 1 1   20   10   25 o   2.0710   0.5229   2.5160   0.7302   1.6270   0.7488 0.8893000 1.046000 
1 1 1   20   10   26 o   1.6290   0.4718   2.0580   0.7410   1.2000   0.5841 0.8575000 0.9435000 
1 1 1   20   10   27 o   2.7970   0.6880   3.1290   1.1290   2.4650   0.7863 0.6644000 1.376000 
1 1 1   20   10   28 o   6.3720   0.4111   7.0460   0.7078   5.6980   0.4184 1.348000 0.8222000 
1 1 1   20   10   29 o   1.4240   0.4580   1.4070   0.6330   1.4400   0.6620 -0.3312000E-01 0.9159000 
1 1 1   20   10   30 o   7.0200   0.2749   7.3630   0.2790   6.6770   0.4737 0.6862000 0.5498000 
1 1 1   20   10   31 f   1.4820   0.4645   1.5940   0.6478   1.3700   0.6660 0.2242000 0.9290000 
1 1 1   20   10   32 o   2.3340   0.6120   1.6570   0.6527   3.0120   1.0360 -1.355000 1.224000 
1 1 1   20   10   33 o   1.9610   0.4937   1.8350   0.6625   2.0860   0.7321 -0.2511000 0.9874000 
1 1 1   20   10   34 o   1.9250   0.4638   2.2230   0.6455   1.6270   0.6661 0.5965000 0.9275000 
1 1 1   20   10   35 o   1.4580   0.4138   1.8150   0.6394   1.1000   0.5255 0.7149000 0.8276000 
1 1 1   20   10   36 o   1.3820   0.4137   1.1580   0.5309   1.6060   0.6347 -0.4478000 0.8275000 
1 1 1   20   10   37 o   1.8870   0.5361   1.5410   0.6180   2.2330   0.8761 -0.6921000 1.072000 
1 1 1   20   10   38 o   3.0540   0.5156   3.4190   0.4101   2.6900   0.9462 0.7291000 1.031000 
1 1 1   20   10   39 f   3.0770   0.5116   2.9820   0.4373   3.1720   0.9250 -0.1897000 1.023000 
1 1 1   20   10   40 o   1.3950   0.4592   1.1290   0.5071   1.6620   0.7658 -0.5326000 0.9185000 
1 1 1   20   10   41 o   1.4760   0.4542   1.4580   0.5651   1.4940   0.7111 -0.3588000E-01 0.9083000 
1 1 1   20   10   42 o   3.4760   0.4966   3.8360   0.2930   3.1170   0.9489 0.7191000 0.9931000 
1 1 1   20   10   43 o   2.6390   0.5086   2.4950   0.4094   2.7840   0.9312 -0.2889000 1.017000 
1 1 1   20   10   44 f   4.4680   0.4001   4.8870   0.2070   4.0500   0.7729 0.8370000 0.8001000 
1 1 1   20   10   45 o   1.9910   0.5826   1.4790   0.7120   2.5040   0.9223 -1.025000 1.165000 
1 1 1   20   10   46 o   2.7950   0.6947   2.6820   1.0660   2.9080   0.8912 -0.2266000 1.389000 
1 1 1   20   10   47 o   1.9440   0.6125   1.8590   0.8776   2.0300   0.8547 -0.1708000 1.225000 
1 1 1   20   10   48 o   2.6300   0.6534   2.2140   0.9101   3.0460   0.9378 -0.8328000 1.307000 
1 1 1   20   10   49 o   2.6360   0.6168   1.9540   0.8460   3.3180   0.8977 -1.363000 1.234000 
1 1 1   20   10   50 o   3.2130   0.6359   4.1480   0.7833   2.2790   1.0020 1.870000 1.272000 
1 1 1   20   10   51 o   2.7550   0.7305   2.6670   0.9534   2.8430   1.1070 -0.1766000 1.461000 
1 1 1   20   10   52 o   1.9520   0.5824   2.3490   0.9038   1.5550   0.7349 0.7936000 1.165000 
1 1 1   20   10   53 o   2.3860   0.6320   2.1620   0.8789   2.6110   0.9083 -0.4491000 1.264000 
1 1 1   20   10   54 o   2.6480   0.6003   1.7130   0.7780   3.5830   0.9143 -1.870000 1.201000 
1 1 1   20   10   55 o   1.5710   0.5229   1.5180   0.7231   1.6240   0.7556 -0.1059000 1.046000 
1 1 1   20   10   56 o   2.3140   0.6254   2.5650   0.9000   2.0630   0.8687 0.5022000 1.251000 
1 1 1   20   10   57 o   2.0950   0.6094   2.2300   0.8764   1.9610   0.8471 0.2693000 1.219000 
1 1 1   20   10   58 o   2.1500   0.5970   2.5720   0.8999   1.7280   0.7848 0.8439000 1.194000 
1 1 1   20   10   59 o   2.3630   0.6395   2.1770   0.8840   2.5500   0.9244 -0.3725000 1.279000 
1 1 1   20   10   60 o   2.0390   0.6328   1.8740   0.8166   2.2030   0.9670 -0.3288000 1.266000 
1 1 1   20   10   61 o   2.1050   0.6440   1.8180   0.8046   2.3910   1.0060 -0.5733000 1.288000 
1 1 1   20   10   62 o   2.1620   0.5862   2.6980   0.8918   1.6250   0.7609 1.073000 1.172000 
1 1 1   20   10   63 o   1.9590   0.5936   1.7790   0.7999   2.1390   0.8773 -0.3607000 1.187000 
1 1 1   20   10   64 o   3.4300   0.6968   3.3350   0.8592   3.5250   1.0970 -0.1901000 1.394000 
1 1 1   20   10   65 o   3.3380   0.7197   3.1500   0.9040   3.5260   1.1200 -0.3765000 1.439000 
1 1 1   20   10   66 o   1.9540   0.5977   1.5390   0.7234   2.3690   0.9517 -0.8300000 1.195000 
1 1 1   20   10   67 o   2.2500   0.6282   1.9640   0.8392   2.5360   0.9351 -0.5721000 1.256000 
1 1 1   20   10   68 o   2.4260   0.6289   2.8200   0.9105   2.0310   0.8679 0.7895000 1.258000 
1 1 1   20   10   69 o   2.5930   0.6477   2.5620   0.8986   2.6230   0.9329 -0.6141000E-01 1.295000 
1 1 1   20   10   70 o   3.6710   0.6009   3.3630   0.8753   3.9800   0.8235 -0.6168000 1.202000 
1 1 1   20   10   71 o   2.9030   0.6112   2.1390   0.9091   3.6660   0.8171 -1.528000 1.222000 
1 1 1   20   10   72 o   2.0700   0.6104   2.3650   0.9260   1.7750   0.7954 0.5901000 1.221000 
1 1 1   20   10   73 o   2.5770   0.5959   2.6230   0.9029   2.5320   0.7780 0.9082000E-01 1.192000 
1 1 1   20   10   74 o   2.1410   0.5841   2.4070   0.8851   1.8740   0.7624 0.5326000 1.168000 
1 1 1   20   10   75 o   2.1030   0.6057   2.0010   0.8381   2.2050   0.8748 -0.2044000 1.211000 
1 1 1   20   12    0 o   4.3390   0.7965   4.3390   0.7965   4.3390   0.7965 0.000000 0.000000 
1 1 1   20   12    1 o   1.2980   0.6312   1.2980   0.6312  ?   ?       ?      ? 
1 1 1   20   12    2 o   1.9150   0.6312   1.3580   0.6524   2.4720   1.0810 -1.114000 1.262000 
1 1 1   20   12    3 o   6.8250   0.3093   7.1700   0.4072   6.4810   0.4655 0.6888000 0.6185000 
1 1 1   20   12    4 o   1.7430   0.5446   1.7190   0.7657   1.7660   0.7746 -0.4658000E-01 1.089000 
1 1 1   20   12    5 o   5.6280   0.5668   5.9480   0.9906   5.3090   0.5510 0.6386000 1.134000 
1 1 1   20   12    6 o   4.0000   0.7212   4.0560   1.2510   3.9440   0.7186 0.1121000 1.442000 
1 1 1   20   12    7 o   4.7130   0.6397   5.1570   1.1090   4.2680   0.6376 0.8882000 1.279000 
1 1 1   20   12    8 o   3.5140   0.5608   3.8100   0.7436   3.2190   0.8398 0.5911000 1.122000 
1 1 1   20   12    9 o   2.6910   0.5873   3.1300   0.7963   2.2530   0.8634 0.8763000 1.175000 
1 1 1   20   12   10 o   2.3680   0.6252   2.5670   0.8535   2.1680   0.9139 0.3990000 1.250000 
1 1 1   20   12   11 o   1.6750   0.5167   2.0920   0.8215   1.2570   0.6269 0.8349000 1.033000 
1 1 1   20   12   12 o   3.3070   0.5974   3.3690   0.7351   3.2450   0.9419 0.1239000 1.195000 
1 1 1   20   12   13 o   2.1810   0.5855   1.7270   0.7495   2.6340   0.8996 -0.9066000 1.171000 
1 1 1   20   12   14 o   3.1040   0.5719   3.5360   0.7180   2.6710   0.8904 0.8656000 1.144000 
1 1 1   20   12   15 o   3.9050   0.5065   2.9360   0.8138   4.8740   0.6033 -1.938000 1.013000 
1 1 1   20   12   16 o   4.2680   0.4930   3.7800   0.7849   4.7570   0.5968 -0.9770000 0.9860000 
1 1 1   20   12   17 o   5.1690   0.4079   5.6840   0.5296   4.6540   0.6206 1.030000 0.8158000 
1 1 1   20   12   18 o   1.7540   0.5421   1.6630   0.7359   1.8460   0.7962 -0.1825000 1.084000 
1 1 1   20   12   19 o   2.1680   0.5835   2.3300   0.8228   2.0070   0.8276 0.3234000 1.167000 
1 1 1   20   12   20 o   1.9140   0.5588   1.6670   0.7220   2.1610   0.8531 -0.4940000 1.118000 
1 1 1   20   12   21 o   2.0070   0.6105   1.8750   0.7668   2.1390   0.9502 -0.2640000 1.221000 
1 1 1   20   12   22 f   3.9370   0.5951   4.0640   0.6006   3.8090   1.0280 0.2559000 1.190000 
1 1 1   20   12   23 o   2.4460   0.5905   2.5450   0.8010   2.3460   0.8679 0.1994000 1.181000 
1 1 1   20   12   24 o   2.3280   0.5881   2.1990   0.8139   2.4580   0.8491 -0.2595000 1.176000 
1 1 1   20   12   25 o   2.5700   0.5588   3.1610   0.7681   1.9790   0.8119 1.182000 1.118000 
1 1 1   20   12   26 o   2.2220   0.5698   2.0580   0.7868   2.3860   0.8244 -0.3278000 1.140000 
1 1 1   20   12   27 o   5.1290   0.3342   5.7880   0.4082   4.4690   0.5292 1.319000 0.6684000 
1 1 1   20   12   28 o   2.7600   0.5170   3.1750   0.7086   2.3450   0.7531 0.8296000 1.034000 
1 1 1   20   12   29 o   2.7430   0.5215   2.8510   0.7355   2.6350   0.7397 0.2157000 1.043000 
1 1 1   20   12   30 f   1.9320   0.5095   1.6720   0.6884   2.1910   0.7512 -0.5186000 1.019000 
1 1 1   20   12   31 o   2.4320   0.4879   2.9870   0.6543   1.8780   0.7241 1.109000 0.9759000 
1 1 1   20   12   32 o   2.0680   0.5081   1.8380   0.7059   2.2980   0.7311 -0.4606000 1.016000 
1 1 1   20   12   33 o   1.9290   0.4918   1.5850   0.6722   2.2730   0.7181 -0.6875000 0.9836000 
1 1 1   20   12   34 o   2.4200   0.5952   2.9030   0.9524   1.9370   0.7140 0.9660000 1.190000 
1 1 1   20   12   35 o   1.9680   0.5523   2.0120   0.8546   1.9240   0.6998 0.8849000E-01 1.105000 
1 1 1   20   12   36 o   1.6470   0.5272   2.0770   0.8890   1.2160   0.5672 0.8609000 1.054000 
1 1 1   20   12   37 o   1.6660   0.5172   1.1760   0.5568   2.1560   0.8718 -0.9803000 1.034000 
1 1 1   20   12   38 o   3.1850   0.5425   3.1290   0.5561   3.2410   0.9316 -0.1114000 1.085000 
1 1 1   20   12   39 o   1.8590   0.5406   1.2890   0.5896   2.4280   0.9064 -1.140000 1.081000 
1 1 1   20   12   40 o   3.5620   0.5267   3.9080   0.4968   3.2160   0.9290 0.6925000 1.053000 
1 1 1   20   12   41 o   1.8580   0.5535   1.4900   0.6489   2.2260   0.8968 -0.7355000 1.107000 
1 1 1   20   12   42 o   5.0370   0.4038   5.4370   0.3959   4.6380   0.7040 0.7995000 0.8077000 
1 1 1   20   12   43 o   2.5350   0.5792   2.3450   0.7010   2.7250   0.9222 -0.3801000 1.158000 
1 1 1   20   12   44 o   3.1870   0.5321   3.1520   0.5893   3.2210   0.8862 -0.6899000E-01 1.064000 
1 1 1   20   12   45 o   3.5930   0.4911   3.7330   0.4445   3.4540   0.8758 0.2790000 0.9822000 
1 1 1   20   12   46 o   2.0270   0.5435   1.4270   0.6063   2.6270   0.9022 -1.200000 1.087000 
1 1 1   20   12   47 o   2.8310   0.5868   3.1730   0.4898   2.4890   1.0660 0.6837000 1.174000 
1 1 1   20   12   48 o   1.9470   0.5961   1.6760   0.6396   2.2190   1.0060 -0.5432000 1.192000 
1 1 1   20   12   49 o   1.8110   0.5294   1.6830   0.6320   1.9390   0.8495 -0.2556000 1.059000 
1 1 1   20   12   50 o   1.6990   0.5224   1.4230   0.5944   1.9750   0.8592 -0.5520000 1.045000 
1 1 1   20   12   51 o   2.0750   0.5476   1.2700   0.5653   2.8790   0.9379 -1.609000 1.095000 
1 1 1   20   12   52 o   1.7730   0.5215   1.6300   0.6249   1.9150   0.8351 -0.2855000 1.043000 
1 1 1   20   12   53 o   2.0950   0.5277   2.2640   0.6205   1.9260   0.8538 0.3378000 1.055000 
1 1 1   20   12   54 o   2.5660   0.5224   2.3680   0.4413   2.7640   0.9470 -0.3961000 1.045000 
1 1 1   20   12   55 o   1.5980   0.4995   1.0280   0.4576   2.1670   0.8881 -1.139000 0.9991000 
1 1 1   20   12   56 o   2.5620   0.5942   2.0220   0.4561   3.1010   1.0970 -1.079000 1.188000 
1 1 1   20   12   57 o   2.2520   0.6205   1.2020   0.4850   3.3010   1.1420 -2.099000 1.241000 
1 1 1   20   12   58 o   2.1510   0.4194   2.6750   0.3335   1.6260   0.7696 1.049000 0.8388000 
1 1 1   20   12   59 o   1.8040   0.5606   1.2750   0.4788   2.3320   1.0140 -1.057000 1.121000 
1 1 1   20   12   60 o   1.9310   0.5692   0.9894   0.4350   2.8730   1.0520 -1.884000 1.138000 
1 1 1   20   12   61 o   2.3290   0.5195   2.4170   0.3530   2.2410   0.9773 0.1756000 1.039000 
1 1 1   20   12   62 o   1.3850   0.4500   1.0550   0.4375   1.7150   0.7865 -0.6604000 0.8999000 
1 1 1   20   12   63 o   2.2070   0.4761   2.2420   0.3528   2.1720   0.8845 0.7003000E-01 0.9522000 
1 1 1   20   12   64 o   1.7400   0.5081   1.0140   0.4319   2.4660   0.9199 -1.452000 1.016000 
1 1 1   20   12   65 o   1.9810   0.4799   1.9200   0.4103   2.0420   0.8676 -0.1218000 0.9597000 
1 1 1   20   12   66 o   2.0770   0.4073   2.5550   0.3241   1.5990   0.7473 0.9554000 0.8146000 
1 1 1   20   12   67 o   2.1680   0.5303   1.7360   0.4775   2.5990   0.9470 -0.8631000 1.061000 
1 1 1   20   12   68 o   2.0840   0.4963   2.0160   0.4481   2.1520   0.8857 -0.1361000 0.9926000 
1 1 1   20   12   69 o   1.5280   0.4761   1.1710   0.4720   1.8840   0.8270 -0.7128000 0.9522000 
1 1 1   20   12   70 o   1.6460   0.4943   1.3340   0.4993   1.9580   0.8532 -0.6245000 0.9886000 
1 1 1   20   12   71 o   2.2660   0.5650   1.8550   0.6045   2.6770   0.9548 -0.8215000 1.130000 
1 1 1   20   14    0 o   3.4420   0.7799   3.4420   0.7799   3.4420   0.7799 0.000000 0.000000 
1 1 1   20   14    1 o   2.0210   0.5776   2.1970   0.8463   1.8450   0.7865 0.3528000 1.155000 
1 1 1   20   14    2 o   3.1610   0.5750   3.1550   0.8286   3.1670   0.7973 -0.1214000E-01 1.150000 
1 1 1   20   14    3 o   3.0110   0.6476   3.2880   0.9496   2.7350   0.8807 0.5525000 1.295000 
1 1 1   20   14    4 f   2.8720   0.6249   3.0770   0.8910   2.6670   0.8764 0.4098000 1.250000 
1 1 1   20   14    5 o   3.2780   0.6672   3.7180   0.7777   2.8380   1.0840 0.8800000 1.334000 
1 1 1   20   14    6 o   2.2360   0.5872   2.8950   0.8806   1.5780   0.7769 1.317000 1.174000 
1 1 1   20   14    7 o   2.7970   0.5516   3.7860   0.7729   1.8080   0.7872 1.979000 1.103000 
1 1 1   20   14    8 o   2.3280   0.6195   2.4150   0.8892   2.2400   0.8629 0.1757000 1.239000 
1 1 1   20   14    9 o   1.9330   0.5647   1.6040   0.7433   2.2610   0.8503 -0.6565000 1.129000 
1 1 1   20   14   10 o   3.2600   0.5980   3.3120   0.8672   3.2080   0.8237 0.1035000 1.196000 
1 1 1   20   14   11 o   2.2550   0.6373   2.3010   0.9587   2.2090   0.8398 0.9205000E-01 1.275000 
1 1 1   20   14   12 o   3.2280   0.8330  ?   ?    3.2280   0.8330      ?      ? 
1 1 1   20   14   13 o   1.6530   0.7454  ?   ?    1.6530   0.7454      ?      ? 
1 1 1   20   14   14 o   3.3610   0.5658   3.4300   0.8239   3.2930   0.7757 0.1370000 1.132000 
1 1 1   20   14   15 o   2.0960   0.5660   1.7040   0.7522   2.4880   0.8460 -0.7834000 1.132000 
1 1 1   20   14   16 o   2.4920   0.6345   2.4560   0.8305   2.5270   0.9595 -0.7041000E-01 1.269000 
1 1 1   20   14   17 o   2.9540   0.8389   2.9540   0.8389  ?   ?       ?      ? 
1 1 1   20   14   18 o   2.6880   0.6505   2.8670   0.8367   2.5080   0.9964 0.3586000 1.301000 
1 1 1   20   14   19 o   3.4620   0.5223   3.4650   0.7170   3.4590   0.7598 0.5099000E-02 1.045000 
1 1 1   20   14   20 o   1.9370   0.5611   1.9690   0.8025   1.9050   0.7846 0.6363000E-01 1.122000 
1 1 1   20   14   21 o   2.1340   0.5823   2.0460   0.8237   2.2220   0.8233 -0.1764000 1.165000 
1 1 1   20   14   22 o   1.9470   0.5661   2.2340   0.8664   1.6600   0.7289 0.5738000 1.132000 
1 1 1   20   14   23 o   1.8610   0.5410   1.5040   0.7032   2.2180   0.8222 -0.7136000 1.082000 
1 1 1   20   14   24 o   1.9870   0.5523   2.4560   0.8595   1.5190   0.6939 0.9373000 1.105000 
1 1 1   20   14   25 o   3.5140   0.4872   4.8550   0.5607   2.1720   0.7969 2.683000 0.9744000 
1 1 1   20   14   26 o   3.7520   0.4995   5.0880   0.5736   2.4160   0.8178 2.672000 0.9990000 
1 1 1   20   14   27 o   2.5320   0.5505   3.2200   0.7939   1.8440   0.7628 1.375000 1.101000 
1 1 1   20   14   28 o   2.1700   0.5430   1.8130   0.7548   2.5260   0.7808 -0.7136000 1.086000 
1 1 1   20   14   29 o   1.8170   0.5243   1.8840   0.7587   1.7500   0.7239 0.1342000 1.049000 
1 1 1   20   14   30 f   1.6620   0.5014   1.8310   0.7395   1.4940   0.6774 0.3374000 1.003000 
1 1 1   20   14   31 o   3.9640   0.4135   4.6390   0.4648   3.2880   0.6840 1.351000 0.8269000 
1 1 1   20   14   32 o   1.7690   0.5138   1.6640   0.7011   1.8740   0.7513 -0.2101000 1.028000 
1 1 1   20   14   33 f   4.2050   0.3801   4.0980   0.5503   4.3130   0.5244 -0.2151000 0.7601000 
1 1 1   20   14   34 f   1.6760   0.5018   1.6460   0.7066   1.7060   0.7127 -0.6054000E-01 1.004000 
1 1 1   20   14   35 o   1.8590   0.5170   2.0430   0.7561   1.6740   0.7054 0.3688000 1.034000 
1 1 1   20   14   36 o   2.0090   0.5718   1.9790   0.7519   2.0390   0.8617 -0.6059000E-01 1.144000 
1 1 1   20   14   37 f   1.9030   0.5672   1.7260   0.7256   2.0790   0.8721 -0.3523000 1.134000 
1 1 1   20   14   38 o   2.6980   0.6012   2.9780   0.7672   2.4180   0.9258 0.5601000 1.202000 
1 1 1   20   14   39 o   1.8030   0.5581   1.6510   0.7260   1.9540   0.8479 -0.3031000 1.116000 
1 1 1   20   14   40 o   1.4630   0.4853   1.4110   0.6492   1.5140   0.7215 -0.1027000 0.9706000 
1 1 1   20   14   41 o   2.0410   0.5661   2.0630   0.7396   2.0190   0.8574 0.4410000E-01 1.132000 
1 1 1   20   14   42 o   1.4560   0.4858   1.2170   0.5779   1.6940   0.7810 -0.4772000 0.9716000 
1 1 1   20   14   43 o   2.2120   0.5958   2.4830   0.7716   1.9400   0.9080 0.5425000 1.192000 
1 1 1   20   14   44 o   1.8050   0.5897   1.4600   0.6427   2.1500   0.9888 -0.6899000 1.179000 
1 1 1   20   14   45 o   1.8020   0.5268   1.8760   0.6937   1.7280   0.7929 0.1485000 1.054000 
1 1 1   20   14   46 f   1.9340   0.5434   1.9570   0.7007   1.9120   0.8306 0.4541000E-01 1.087000 
1 1 1   20   14   47 o   2.9290   0.6539   3.2840   0.9178   2.5740   0.9317 0.7094000 1.308000 
1 1 1   20   14   48 o   2.6190   0.6359   2.2240   0.8845   3.0150   0.9139 -0.7912000 1.272000 
1 1 1   20   14   49 o   2.0630   0.6114   2.1910   0.8794   1.9350   0.8495 0.2564000 1.223000 
1 1 1   20   14   50 o   2.0440   0.6045   1.7200   0.7855   2.3680   0.9191 -0.6482000 1.209000 
1 1 1   20   14   51 o   1.9020   0.5255   2.0370   0.6920   1.7670   0.7911 0.2703000 1.051000 
1 1 1   20   14   52 o   2.0990   0.5641   1.4030   0.6127   2.7950   0.9472 -1.391000 1.128000 
1 1 1   20   14   53 o   1.7500   0.5586   1.4310   0.6192   2.0680   0.9299 -0.6375000 1.117000 
1 1 1   20   14   54 o   1.7480   0.5480   1.5690   0.6359   1.9270   0.8927 -0.3579000 1.096000 
1 1 1   20   14   55 o   1.7040   0.5033   1.8520   0.6592   1.5560   0.7606 0.2964000 1.007000 
1 1 1   20   14   56 o   1.4740   0.4712   1.3770   0.5952   1.5700   0.7307 -0.1930000 0.9425000 
1 1 1   20   14   57 f   1.6410   0.4941   1.6580   0.6405   1.6230   0.7525 0.3502000E-01 0.9882000 
1 1 1   20   14   58 o   2.4300   0.5707   2.1620   0.6633   2.6990   0.9289 -0.5361000 1.141000 
1 1 1   20   14   59 o   1.9070   0.5413   1.8410   0.6610   1.9730   0.8575 -0.1312000 1.083000 
1 1 1   20   14   60 o   2.1060   0.5655   1.7680   0.6581   2.4440   0.9198 -0.6764000 1.131000 
1 1 1   20   14   61 o   1.4760   0.4859   1.2310   0.5574   1.7210   0.7961 -0.4891000 0.9718000 
1 1 1   20   14   62 o   2.1240   0.5601   2.0820   0.6751   2.1670   0.8938 -0.8460000E-01 1.120000 
1 1 1   20   14   63 o   2.6300   0.5611   2.3810   0.6288   2.8790   0.9295 -0.4980000 1.122000 
1 1 1   20   14   64 o   2.1340   0.5333   2.3580   0.6566   1.9090   0.8406 0.4493000 1.067000 
1 1 1   20   14   65 o   1.9570   0.5512   1.8340   0.6660   2.0790   0.8784 -0.2453000 1.102000 
1 1 1   20   16    0 o   1.9830   0.8084   1.9830   0.8084   1.9830   0.8084 0.000000 0.000000 
1 1 1   20   16    1 o   1.9440   0.5480   2.2780   0.8242   1.6110   0.7225 0.6671000 1.096000 
1 1 1   20   16    2 o   2.0270   0.5826   1.9150   0.8158   2.1380   0.8320 -0.2228000 1.165000 
1 1 1   20   16    3 o   2.6930   0.6139   2.7390   0.8798   2.6480   0.8563 0.9143000E-01 1.228000 
1 1 1   20   16    4 f   2.2760   0.5713   1.8300   0.7824   2.7220   0.8327 -0.8914000 1.143000 
1 1 1   20   16    5 o   1.5140   0.5027   1.4910   0.7164   1.5360   0.7054 -0.4502000E-01 1.005000 
1 1 1   20   16    6 o   1.7540   0.5583   1.8870   0.8366   1.6220   0.7395 0.2650000 1.117000 
1 1 1   20   16    7 o   2.5300   0.6432   2.3720   0.9564   2.6880   0.8602 -0.3163000 1.286000 
1 1 1   20   16    8 o   2.5900   0.6483   2.5390   0.9767   2.6420   0.8527 -0.1024000 1.297000 
1 1 1   20   16    9 o   3.1320   0.6425   2.4770   0.8642   3.7860   0.9510 -1.310000 1.285000 
1 1 1   20   16   10 o   1.8500   0.5697   2.1600   0.8641   1.5390   0.7425 0.6208000 1.139000 
1 1 1   20   16   11 o   2.3200   0.6342   1.7450   0.7910   2.8940   0.9916 -1.149000 1.268000 
1 1 1   20   16   12 o   2.9530   0.5987   3.2090   0.8134   2.6970   0.8788 0.5117000 1.197000 
1 1 1   20   16   13 o   2.6040   0.5644   3.3720   0.8197   1.8360   0.7760 1.536000 1.129000 
1 1 1   20   16   14 o   2.9670   0.5397   4.0170   0.7170   1.9160   0.8068 2.101000 1.079000 
1 1 1   20   16   15 o   2.7280   0.5841   3.4440   0.8421   2.0130   0.8096 1.431000 1.168000 
1 1 1   20   16   16 o   3.6580   0.5405   4.2070   0.6839   3.1090   0.8372 1.098000 1.081000 
1 1 1   20   16   17 o   5.3630   0.4807   4.8620   0.6258   5.8650   0.7297 -1.003000 0.9613000 
1 1 1   20   16   18 o   4.7410   0.4212   5.2030   0.5475   4.2780   0.6402 0.9242000 0.8424000 
1 1 1   20   16   19 o   2.2470   0.5984   2.0460   0.8498   2.4490   0.8426 -0.4032000 1.197000 
1 1 1   20   16   20 o   2.0050   0.6431   2.3840   1.0590   1.6270   0.7295 0.7570000 1.286000 
1 1 1   20   16   21 o   1.9120   0.6298   2.4630   1.0820   1.3610   0.6448 1.103000 1.260000 
1 1 1   20   16   22 o   2.2000   0.6685   3.1770   1.1980   1.2230   0.5935 1.953000 1.337000 
1 1 1   20   16   23 o   2.7840   0.5840   3.0420   0.8193   2.5250   0.8325 0.5173000 1.168000 
1 1 1   20   16   24 o   1.9200   0.5633   1.8500   0.7908   1.9890   0.8025 -0.1394000 1.127000 
1 1 1   20   16   25 o   2.0360   0.5426   1.5560   0.6965   2.5160   0.8321 -0.9605000 1.085000 
1 1 1   20   16   26 o   2.2960   0.6200   2.3330   0.7873   2.2600   0.9579 0.7342000E-01 1.240000 
1 1 1   20   16   27 o   1.8250   0.5760   1.5920   0.7011   2.0570   0.9141 -0.4651000 1.152000 
1 1 1   20   16   28 o   2.4440   0.6035   1.5250   0.6911   3.3630   0.9895 -1.838000 1.207000 
1 1 1   20   16   29 o   1.7970   0.5316   1.8890   0.7589   1.7050   0.7446 0.1837000 1.063000 
1 1 1   20   16   30 o   2.0760   0.5637   2.0820   0.7788   2.0700   0.8150 0.1212000E-01 1.127000 
1 1 1   20   16   31 o   2.2420   0.5362   1.6570   0.7111   2.8280   0.8028 -1.171000 1.072000 
1 1 1   20   16   32 o   2.1450   0.5481   1.9530   0.7506   2.3370   0.7990 -0.3840000 1.096000 
1 1 1   20   16   33 o   1.4570   0.4638   1.6520   0.7039   1.2620   0.6043 0.3902000 0.9277000 
1 1 1   20   16   34 o   1.5570   0.4962   1.6680   0.7340   1.4460   0.6680 0.2219000 0.9925000 
1 1 1   20   16   35 o   2.4630   0.6472   1.5900   0.7055   3.3370   1.0850 -1.747000 1.294000 
1 1 1   20   16   36 o   1.7830   0.5658   1.4520   0.6493   2.1150   0.9268 -0.6626000 1.132000 
1 1 1   20   16   37 o   2.5470   0.5967   2.8720   0.7123   2.2220   0.9576 0.6507000 1.193000 
1 1 1   20   16   38 f   2.2300   0.7550   2.2300   0.7550  ?   ?       ?      ? 
1 1 1   20   16   39 o   1.2850   0.5995   1.2850   0.5995  ?   ?       ?      ? 
1 1 1   20   16   40 o   2.2610   0.7299   2.2610   0.7299  ?   ?       ?      ? 
1 1 1   20   16   41 o   2.0380   0.6005   1.7380   0.6938   2.3370   0.9802 -0.5989000 1.201000 
1 1 1   20   16   42 o   2.0730   0.6222   1.5670   0.6689   2.5790   1.0490 -1.012000 1.244000 
1 1 1   20   16   43 o   1.8690   0.5559   1.9300   0.7152   1.8070   0.8512 0.1228000 1.112000 
1 1 1   20   16   44 o   2.0000   0.5486   1.3620   0.6134   2.6390   0.9096 -1.277000 1.097000 
1 1 1   20   16   45 o   1.9810   0.5999   1.7070   0.7163   2.2540   0.9625 -0.5471000 1.200000 
1 1 1   20   16   46 o   2.6100   0.6274   2.7780   0.7323   2.4420   1.0190 0.3353000 1.255000 
1 1 1   20   16   47 o   3.6020   0.5955   2.9460   0.6248   4.2580   1.0140 -1.311000 1.191000 
1 1 1   20   16   48 o   1.7720   0.5412   1.4050   0.6211   2.1380   0.8864 -0.7330000 1.082000 
1 1 1   20   16   49 o   3.2900   0.5104   2.1580   0.7190   4.4210   0.7248 -2.263000 1.021000 
1 1 1   20   16   50 o   2.0290   0.6119   1.5210   0.6488   2.5380   1.0380 -1.017000 1.224000 
1 1 1   20   16   51 o   1.9330   0.5835   1.6770   0.6796   2.1890   0.9487 -0.5128000 1.167000 
1 1 1   20   16   52 o   2.5920   0.5739   2.5530   0.6740   2.6320   0.9290 -0.7921000E-01 1.148000 
1 1 1   20   16   53 o   1.7840   0.5446   1.4920   0.6459   2.0770   0.8771 -0.5845000 1.089000 
1 1 1   20   16   54 o   1.8800   0.5450   1.6140   0.6613   2.1470   0.8665 -0.5329000 1.090000 
1 1 1   20   16   55 o   1.6420   0.5161   1.4500   0.6315   1.8340   0.8165 -0.3834000 1.032000 
1 1 1   20   16   56 o   2.5340   0.5967   2.4320   0.7052   2.6350   0.9626 -0.2023000 1.193000 
1 1 1   20   16   57 o   2.1940   0.5716   2.0320   0.7013   2.3560   0.9027 -0.3241000 1.143000 
1 1 1   20   16   58 o   2.2150   0.5770   2.0650   0.7030   2.3650   0.9151 -0.2995000 1.154000 
1 1 1   20   18    0 f   3.2280   0.8489   3.2280   0.8489   3.2280   0.8489 0.000000 0.000000 
1 1 1   20   18    1 o   3.0090   0.6810   3.1530   0.8527   2.8650   1.0620 0.2879000 1.362000 
1 1 1   20   18    2 o   3.0330   0.6816   3.1700   0.8490   2.8970   1.0670 0.2732000 1.363000 
1 1 1   20   18    3 o   3.3300   0.8320   3.3300   0.8320  ?   ?       ?      ? 
1 1 1   20   18    4 o   2.0330   0.6012   2.2330   0.8490   1.8340   0.8516 0.3991000 1.202000 
1 1 1   20   18    5 o   1.9020   0.5302   2.6420   0.8889   1.1620   0.5781 1.480000 1.060000 
1 1 1   20   18    6 o   2.0450   0.5733   2.4430   0.8760   1.6460   0.7399 0.7972000 1.147000 
1 1 1   20   18    7 o   1.7150   0.5337   1.9200   0.7997   1.5100   0.7070 0.4102000 1.067000 
1 1 1   20   18    8 o   2.4450   0.5918   3.0090   0.8706   1.8810   0.8020 1.128000 1.184000 
1 1 1   20   18    9 o   2.0440   0.5831   2.2530   0.8587   1.8340   0.7890 0.4190000 1.166000 
1 1 1   20   18   10 o   2.6560   0.6023   2.2700   0.8547   3.0410   0.8488 -0.7705000 1.205000 
1 1 1   20   18   11 o   2.5350   0.6585   3.0120   1.0230   2.0590   0.8288 0.9534000 1.317000 
1 1 1   20   18   12 o   4.2990   0.5368   4.9430   0.7642   3.6550   0.7541 1.288000 1.074000 
1 1 1   20   18   13 o   2.1660   0.5755   1.7020   0.7602   2.6290   0.8643 -0.9266000 1.151000 
1 1 1   20   18   14 o   1.8520   0.5749   1.7900   0.7675   1.9140   0.8562 -0.1242000 1.150000 
1 1 1   20   18   15 o   2.3980   0.5918   1.9270   0.8073   2.8680   0.8656 -0.9413000 1.184000 
1 1 1   20   18   16 o   2.2660   0.5884   2.1850   0.8396   2.3470   0.8244 -0.1614000 1.177000 
1 1 1   20   18   17 o   1.5730   0.5056   1.7740   0.7729   1.3720   0.6519 0.4024000 1.011000 
1 1 1   20   18   18 o   2.4080   0.5590   3.0860   0.8286   1.7290   0.7504 1.357000 1.118000 
1 1 1   20   18   19 o   2.1160   0.5699   2.5160   0.8564   1.7160   0.7521 0.7997000 1.140000 
1 1 1   20   18   20 o   4.0850   0.4610   4.2990   0.6076   3.8720   0.6934 0.4269000 0.9219000 
1 1 1   20   18   21 o   1.6750   0.5220   1.7280   0.7557   1.6220   0.7205 0.1060000 1.044000 
1 1 1   20   18   22 o   2.9480   0.5430   3.7850   0.7108   2.1120   0.8211 1.673000 1.086000 
1 1 1   20   18   23 o   1.9880   0.5359   1.4350   0.6557   2.5420   0.8477 -1.107000 1.072000 
1 1 1   20   18   24 o   1.7380   0.5210   1.8000   0.7320   1.6760   0.7415 0.1232000 1.042000 
1 1 1   20   18   25 o   2.0360   0.5656   1.9710   0.7642   2.1020   0.8339 -0.1312000 1.131000 
1 1 1   20   18   26 o   2.7280   0.5460   3.1530   0.6808   2.3030   0.8537 0.8498000 1.092000 
1 1 1   20   18   27 o   1.5690   0.4972   1.6650   0.7179   1.4730   0.6882 0.1917000 0.9945000 
1 1 1   20   18   28 o   2.3620   0.5907   2.0640   0.8143   2.6600   0.8560 -0.5961000 1.181000 
1 1 1   20   18   29 o   1.7150   0.5652   1.5540   0.7058   1.8750   0.8829 -0.3214000 1.130000 
1 1 1   20   18   30 o   1.4520   0.4723   1.4960   0.6674   1.4080   0.6685 0.8832000E-01 0.9447000 
1 1 1   20   18   31 o   1.8320   0.5300   1.9050   0.7501   1.7590   0.7489 0.1459000 1.060000 
1 1 1   20   18   32 o   1.8480   0.5624   1.7810   0.8011   1.9140   0.7897 -0.1334000 1.125000 
1 1 1   20   18   33 o   1.7330   0.5431   1.2800   0.6281   2.1870   0.8861 -0.9073000 1.086000 
1 1 1   20   18   34 o   1.4420   0.6891   1.4420   0.6891  ?   ?       ?      ? 
1 1 1   20   18   35 o   1.9950   0.6220   1.9710   0.8316   2.0190   0.9251 -0.4809000E-01 1.244000 
1 1 1   20   18   36 o   2.4480   0.6276   1.3840   0.6316   3.5120   1.0850 -2.128000 1.255000 
1 1 1   20   18   37 o   2.9010   0.6611   2.4200   0.7514   3.3830   1.0880 -0.9624000 1.322000 
1 1 1   20   18   38 o   2.0930   0.5998   2.0920   0.7481   2.0930   0.9377 -0.1214000E-02 1.200000 
1 1 1   20   18   39 o   1.8670   0.5785   1.4940   0.6688   2.2390   0.9442 -0.7450000 1.157000 
1 1 1   20   18   40 o   1.5310   0.5040   1.4590   0.6497   1.6030   0.7706 -0.1435000 1.008000 
1 1 1   20   18   41 f   1.7670   0.5654   1.3370   0.6209   2.1980   0.9450 -0.8612000 1.131000 
1 1 1   20   18   42 o   2.0710   0.5615   2.4000   0.7472   1.7420   0.8384 0.6583000 1.123000 
1 1 1   20   18   43 o   1.9080   0.5775   1.9290   0.7323   1.8870   0.8932 0.4216000E-01 1.155000 
1 1 1   20   18   44 o   2.5660   0.6479   1.9230   0.7341   3.2100   1.0680 -1.287000 1.296000 
1 1 1   20   18   45 o   2.1510   0.6278   1.3170   0.6086   2.9840   1.0980 -1.667000 1.256000 
1 1 1   20   18   46 o   2.3290   0.6522   1.7830   0.7109   2.8750   1.0940 -1.092000 1.304000 
1 1 1   20   18   47 o   2.6140   0.6701   2.5430   0.7350   2.6850   1.1210 -0.1423000 1.340000 
1 1 1   20   18   48 o   2.5080   0.6779   1.8640   0.7504   3.1520   1.1290 -1.288000 1.356000 
1 1 1   20   18   49 o   2.1230   0.6193   2.1390   0.7593   2.1070   0.9787 0.3234000E-01 1.239000 
1 1 1   20   20    0 o   2.1010   0.8225   2.1010   0.8225   2.1010   0.8225 0.000000 0.000000 
1 1 1   20   20    1 o   1.8770   0.5624   1.7300   0.7646   2.0250   0.8250 -0.2946000 1.125000 
1 1 1   20   20    2 o   1.5440   0.5009   1.3550   0.6520   1.7330   0.7606 -0.3789000 1.002000 
1 1 1   20   20    3 f   2.2830   0.5671   2.8480   0.8301   1.7170   0.7729 1.130000 1.134000 
1 1 1   20   20    4 o   1.8970   0.5215   2.5490   0.8473   1.2450   0.6082 1.304000 1.043000 
1 1 1   20   20    5 o   2.5760   0.6063   3.7610   1.0140   1.3910   0.6643 2.370000 1.213000 
1 1 1   20   20    6 o   2.5280   0.6726   2.5700   1.0230   2.4860   0.8729 0.8394000E-01 1.345000 
1 1 1   20   20    7 o   2.7140   0.6515   2.3750   0.9856   3.0520   0.8523 -0.6768000 1.303000 
1 1 1   20   20    8 o   2.5440   0.5768   1.8600   0.7957   3.2270   0.8352 -1.367000 1.154000 
1 1 1   20   20    9 o   1.7740   0.5451   1.7420   0.7553   1.8060   0.7862 -0.6487000E-01 1.090000 
1 1 1   20   20   10 o   2.6280   0.6150   2.6920   0.8616   2.5650   0.8779 0.1273000 1.230000 
1 1 1   20   20   11 o   2.4980   0.6676   2.2100   0.8530   2.7850   1.0270 -0.5754000 1.335000 
1 1 1   20   20   12 o   3.0520   0.6738   2.6730   0.8632   3.4310   1.0350 -0.7578000 1.348000 
1 1 1   20   20   13 o   2.3640   0.6161   1.6600   0.7469   3.0690   0.9801 -1.409000 1.232000 
1 1 1   20   20   14 o   1.7420   0.5401   1.8880   0.7971   1.5970   0.7292 0.2915000 1.080000 
1 1 1   20   20   15 o   1.8190   0.5616   1.7990   0.7967   1.8400   0.7916 -0.4138000E-01 1.123000 
1 1 1   20   20   16 o   2.0270   0.5969   2.4580   0.9428   1.5960   0.7324 0.8616000 1.194000 
1 1 1   20   20   17 o   1.5620   0.5016   1.6620   0.7303   1.4630   0.6878 0.1991000 1.003000 
1 1 1   20   20   18 o   2.1440   0.6240   1.9150   0.7959   2.3740   0.9613 -0.4586000 1.248000 
1 1 1   20   20   19 o   1.8590   0.5490   2.0380   0.7972   1.6790   0.7549 0.3596000 1.098000 
1 1 1   20   20   20 o   2.2780   0.5781   2.4850   0.8123   2.0710   0.8228 0.4137000 1.156000 
1 1 1   20   20   21 o   2.5520   0.5246   3.4210   0.7280   1.6830   0.7554 1.738000 1.049000 
1 1 1   20   20   22 o   1.7820   0.5351   1.5460   0.6987   2.0190   0.8105 -0.4730000 1.070000 
1 1 1   20   20   23 o   2.0740   0.5347   2.5190   0.7720   1.6290   0.7400 0.8897000 1.069000 
1 1 1   20   20   24 o   1.8890   0.5489   1.9520   0.7658   1.8250   0.7866 0.1268000 1.098000 
1 1 1   20   20   25 o   2.1140   0.5573   2.2660   0.7740   1.9630   0.8021 0.3029000 1.115000 
1 1 1   20   20   26 o   1.3730   0.4704   1.1750   0.5674   1.5710   0.7504 -0.3952000 0.9408000 
1 1 1   20   20   27 o   2.0880   0.5702   2.2630   0.7511   1.9120   0.8582 0.3511000 1.140000 
1 1 1   20   20   28 o   1.6240   0.5041   1.7850   0.7371   1.4630   0.6880 0.3218000 1.008000 
1 1 1   20   20   29 o   2.0220   0.5545   1.8100   0.7303   2.2350   0.8346 -0.4245000 1.109000 
1 1 1   20   20   30 o   1.7800   0.5328   1.6240   0.7004   1.9360   0.8030 -0.3122000 1.066000 
1 1 1   20   20   31 o   2.7520   0.5476   3.1570   0.7029   2.3460   0.8398 0.8108000 1.095000 
1 1 1   20   20   32 o   1.4120   0.4642   1.4860   0.6716   1.3370   0.6409 0.1491000 0.9284000 
1 1 1   20   20   33 o   2.6390   0.6531   1.6760   0.7105   3.6020   1.0960 -1.926000 1.306000 
1 1 1   20   20   34 o   2.0160   0.5861   2.0750   0.7488   1.9570   0.9018 0.1186000 1.172000 
1 1 1   20   20   35 o   3.4510   0.6495   2.6410   0.7596   4.2610   1.0540 -1.620000 1.299000 
1 1 1   20   20   36 o   1.2440   0.5972   1.2440   0.5972  ?   ?       ?      ? 
1 1 1   20   22    0 o   1.9740   0.8150   1.9740   0.8150   1.9740   0.8150 0.000000 0.000000 
1 1 1   20   22    1 o   1.8420   0.5471   1.4910   0.6923   2.1920   0.8473 -0.7007000 1.094000 
1 1 1   20   22    2 o   2.4160   0.5967   2.2000   0.8431   2.6330   0.8446 -0.4335000 1.193000 
1 1 1   20   22    3 o   1.9100   0.5717   2.1140   0.8615   1.7060   0.7517 0.4083000 1.143000 
1 1 1   20   22    4 o   1.8000   0.5422   2.1490   0.8394   1.4510   0.6867 0.6976000 1.084000 
1 1 1   20   22    5 o   1.6050   0.5092   1.8640   0.7877   1.3450   0.6455 0.5194000 1.018000 
1 1 1   20   22    6 o   2.1320   0.5867   1.9190   0.7997   2.3460   0.8587 -0.4277000 1.173000 
1 1 1   20   22    7 o   2.3640   0.5899   2.6800   0.8638   2.0490   0.8036 0.6316000 1.180000 
1 1 1   20   22    8 o   1.9030   0.6108   1.6540   0.7595   2.1530   0.9568 -0.4984000 1.222000 
1 1 1   20   22    9 o   2.3470   0.9964  ?   ?    2.3470   0.9964      ?      ? 
1 1 1   21    1    0 o   2.1450   0.7465   2.1450   0.7465   2.1450   0.7465 0.000000 0.000000 
1 1 1   21    1    1 o   5.5240   0.2517   5.5890   0.3749   5.4590   0.3359 0.1305000 0.5033000 
1 1 1   21    1    2 o   3.6240   0.3685   3.8580   0.5161   3.3890   0.5261 0.4694000 0.7369000 
1 1 1   21    1    3 o   4.1660   0.3307   4.0150   0.5206   4.3170   0.4079 -0.3021000 0.6613000 
1 1 1   21    1    4 o   6.9670   0.2162   6.9550   0.3294   6.9780   0.2800 -0.2295000E-01 0.4324000 
1 1 1   21    1    5 o   2.1990   0.5331   1.7250   0.7015   2.6740   0.8028 -0.9494000 1.066000 
1 1 1   21    1    6 o   3.0460   0.5024   2.9400   0.6822   3.1520   0.7376 -0.2118000 1.005000 
1 1 1   21    1    7 o   3.3810   0.4654   2.6560   0.7271   4.1050   0.5812 -1.449000 0.9308000 
1 1 1   21    1    8 o   1.7490   0.4932   1.8580   0.7226   1.6390   0.6715 0.2182000 0.9864000 
1 1 1   21    1    9 o   1.4280   0.4641   1.5010   0.7025   1.3540   0.6067 0.1471000 0.9282000 
1 1 1   21    1   10 o   1.7460   0.4913   1.4610   0.6937   2.0310   0.6959 -0.5706000 0.9826000 
1 1 1   21    1   11 o   3.8610   0.4396   4.2070   0.7144   3.5160   0.5126 0.6906000 0.8793000 
1 1 1   21    1   12 o   1.7540   0.4892   1.7890   0.7104   1.7200   0.6728 0.6880000E-01 0.9785000 
1 1 1   21    1   13 o   4.5140   0.2931   4.5850   0.4287   4.4420   0.3997 0.1437000 0.5862000 
1 1 1   21    1   14 o   2.7860   0.5357   3.1210   0.6555   2.4520   0.8475 0.6694000 1.071000 
1 1 1   21    1   15 o   4.3180   0.4054   4.8560   0.4145   3.7810   0.6968 1.075000 0.8108000 
1 1 1   21    1   16 o   2.6280   0.4874   2.1750   0.7624   3.0820   0.6074 -0.9071000 0.9748000 
1 1 1   21    1   17 o   1.7440   0.5191   1.7570   0.7755   1.7320   0.6904 0.2414000E-01 1.038000 
1 1 1   21    1   18 o   2.3750   0.5557   2.6710   0.8476   2.0790   0.7189 0.5919000 1.111000 
1 1 1   21    1   19 o   1.8960   0.4815   1.1760   0.5686   2.6150   0.7771 -1.439000 0.9630000 
1 1 1   21    1   20 o   2.0500   0.5176   1.6190   0.6918   2.4800   0.7700 -0.8613000 1.035000 
1 1 1   21    1   21 o   2.8670   0.5247   2.7010   0.8527   3.0330   0.6118 -0.3321000 1.049000 
1 1 1   21    1   22 o   3.2640   0.4853   3.1730   0.8005   3.3540   0.5490 -0.1809000 0.9707000 
1 1 1   21    1   23 o   2.5080   0.4227   1.4990   0.6758   3.5170   0.5081 -2.018000 0.8455000 
1 1 1   21    1   24 o   2.1280   0.5033   1.7770   0.7528   2.4790   0.6681 -0.7019000 1.007000 
1 1 1   21    1   25 o   1.6180   0.4816   2.0180   0.7776   1.2170   0.5685 0.8010000 0.9632000 
1 1 1   21    1   26 o   1.5550   0.4405   1.0680   0.5273   2.0430   0.7059 -0.9749000 0.8811000 
1 1 1   21    1   27 o   1.8700   0.4930   2.2620   0.7535   1.4780   0.6358 0.7845000 0.9859000 
1 1 1   21    1   28 o   2.7560   0.4742   2.8760   0.7273   2.6360   0.6087 0.2398000 0.9484000 
1 1 1   21    1   29 o   1.5100   0.4613   1.5550   0.6836   1.4640   0.6197 0.9041000E-01 0.9226000 
1 1 1   21    1   30 o   4.4960   0.3228   3.9340   0.5521   5.0580   0.3346 -1.125000 0.6456000 
1 1 1   21    1   31 o   1.8580   0.4958   1.8250   0.7322   1.8920   0.6686 -0.6727000E-01 0.9915000 
1 1 1   21    1   32 o   2.2290   0.4984   2.5530   0.7450   1.9050   0.6621 0.6477000 0.9967000 
1 1 1   21    1   33 o   3.5440   0.3791   3.4230   0.6138   3.6660   0.4450 -0.2426000 0.7581000 
1 1 1   21    1   34 o   2.2490   0.4508   3.0860   0.6618   1.4130   0.6124 1.673000 0.9017000 
1 1 1   21    1   35 o   4.6420   0.3845   4.6420   0.4401   4.6410   0.6306 0.1174000E-02 0.7690000 
1 1 1   21    1   36 o   1.9450   0.5502   1.9100   0.7280   1.9800   0.8252 -0.7006000E-01 1.100000 
1 1 1   21    1   37 o   4.8760   0.4206   5.1260   0.5875   4.6270   0.6021 0.4994000 0.8412000 
1 1 1   21    1   38 o   2.7000   0.4683   2.5760   0.7928   2.8240   0.4988 -0.2480000 0.9366000 
1 1 1   21    1   39 o   3.4870   0.3695   3.8400   0.5821   3.1330   0.4554 0.7075000 0.7391000 
1 1 1   21    1   40 o   1.2740   0.4002   1.1700   0.5657   1.3780   0.5662 -0.2079000 0.8004000 
1 1 1   21    1   41 o   2.4830   0.5414   2.7050   0.9253   2.2610   0.5625 0.4441000 1.083000 
1 1 1   21    1   42 o   2.6420   0.5306   3.3730   0.8859   1.9100   0.5843 1.463000 1.061000 
1 1 1   21    1   43 o   2.2560   0.5051   2.1520   0.8676   2.3600   0.5173 -0.2081000 1.010000 
1 1 1   21    1   44 f   2.2450   0.5424   2.7730   0.9119   1.7160   0.5874 1.058000 1.085000 
1 1 1   21    1   45 o   1.8020   0.5232   2.1930   0.8824   1.4120   0.5623 0.7814000 1.046000 
1 1 1   21    1   46 o   3.0160   0.5146   3.5410   0.8666   2.4920   0.5553 1.049000 1.029000 
1 1 1   21    1   47 o   2.5420   0.5460   2.8440   0.9362   2.2390   0.5622 0.6051000 1.092000 
1 1 1   21    1   48 f   1.3850   0.4153   1.2450   0.5997   1.5240   0.5748 -0.2786000 0.8307000 
1 1 1   21    1   49 o   1.2840   0.4226   1.6380   0.7190   0.9312   0.4441 0.7065000 0.8452000 
1 1 1   21    1   50 o   1.2520   0.3946   1.2090   0.5708   1.2950   0.5451 -0.8606000E-01 0.7893000 
1 1 1   21    1   51 o   1.7900   0.4601   1.8110   0.7228   1.7700   0.5694 0.4140000E-01 0.9202000 
1 1 1   21    1   52 o   1.3890   0.4323   1.5720   0.6855   1.2070   0.5270 0.3652000 0.8647000 
1 1 1   21    1   53 o   2.1530   0.4576   2.6890   0.7007   1.6170   0.5889 1.072000 0.9153000 
1 1 1   21    1   54 o   1.5720   0.4517   1.2720   0.5955   1.8730   0.6793 -0.6014000 0.9033000 
1 1 1   21    1   55 o   1.9190   0.4842   2.2430   0.7292   1.5960   0.6371 0.6467000 0.9683000 
1 1 1   21    1   56 o   1.6700   0.4767   1.6590   0.7134   1.6810   0.6324 -0.2146000E-01 0.9533000 
1 1 1   21    1   57 o   2.0730   0.4814   1.9190   0.7520   2.2270   0.6011 -0.3089000 0.9627000 
1 1 1   21    1   58 f   2.0690   0.4884   2.1150   0.7639   2.0240   0.6087 0.9074000E-01 0.9767000 
1 1 1   21    1   59 o   1.9230   0.4217   1.3740   0.6299   2.4720   0.5610 -1.098000 0.8435000 
1 1 1   21    1   60 o   1.7910   0.4690   1.8660   0.7180   1.7160   0.6034 0.1499000 0.9379000 
1 1 1   21    1   61 o   1.7460   0.4567   1.7210   0.6899   1.7710   0.5985 -0.4971000E-01 0.9133000 
1 1 1   21    1   62 o   1.9480   0.5385   2.7070   0.9364   1.1880   0.5321 1.518000 1.077000 
1 1 1   21    1   63 o   2.0180   0.5312   2.9620   0.9402   1.0730   0.4946 1.889000 1.062000 
1 1 1   21    1   64 o   1.5810   0.5033   2.1120   0.8810   1.0490   0.4870 1.064000 1.007000 
1 1 1   21    1   65 o   1.6030   0.4620   1.4160   0.6888   1.7890   0.6160 -0.3721000 0.9241000 
1 1 1   21    1   66 o   1.7780   0.5157   2.5630   0.9154   0.9931   0.4752 1.570000 1.031000 
1 1 1   21    1   67 o   1.7200   0.5235   2.3410   0.9158   1.0990   0.5073 1.242000 1.047000 
1 1 1   21    1   68 o   1.9990   0.5480   2.7960   0.9542   1.2020   0.5392 1.594000 1.096000 
1 1 1   21    1   69 o   1.1160   0.3695   1.0000   0.4950   1.2310   0.5488 -0.2308000 0.7390000 
1 1 1   21    1   70 o   2.4070   0.4590   2.0280   0.7208   2.7850   0.5686 -0.7574000 0.9181000 
1 1 1   21    1   71 o   1.1810   0.3934   1.3400   0.6142   1.0210   0.4917 0.3184000 0.7868000 
1 1 1   21    1   72 o   1.5460   0.4480   1.4200   0.6306   1.6720   0.6364 -0.2528000 0.8959000 
1 1 1   21    1   73 o   2.2250   0.4327   3.2950   0.6792   1.1560   0.5361 2.139000 0.8653000 
1 1 1   21    1   74 o   1.2340   0.4071   1.3870   0.6365   1.0810   0.5077 0.3051000 0.8142000 
1 1 1   21    1   75 o   1.5570   0.4548   1.5820   0.6670   1.5320   0.6186 0.4973000E-01 0.9097000 
1 1 1   21    1   76 o   1.3020   0.4149   1.3050   0.5985   1.2980   0.5747 0.6655000E-02 0.8298000 
1 1 1   21    1   77 o   1.3850   0.4430   1.5650   0.6864   1.2050   0.5601 0.3594000 0.8859000 
1 1 1   21    1   78 o   2.4820   0.4809   2.0540   0.7612   2.9110   0.5879 -0.8565000 0.9618000 
1 1 1   21    1   79 o   1.4150   0.4336   1.7970   0.7220   1.0340   0.4805 0.7629000 0.8673000 
1 1 1   21    1   80 o   1.3330   0.3967   1.3880   0.5747   1.2780   0.5468 0.1102000 0.7933000 
1 1 1   21    3    1 o   2.5400   0.5028   2.8420   0.6420   2.2380   0.7742 0.6038000 1.006000 
1 1 1   21    3    2 o   2.6320   0.4818   2.8860   0.6479   2.3770   0.7131 0.5092000 0.9635000 
1 1 1   21    3    3 o   2.7610   0.4988   3.4500   0.5666   2.0720   0.8211 1.378000 0.9977000 
1 1 1   21    3    4 o   1.8030   0.5178   1.8690   0.7071   1.7380   0.7567 0.1314000 1.036000 
1 1 1   21    3    5 o   2.2400   0.5085   1.9120   0.7246   2.5680   0.7136 -0.6557000 1.017000 
1 1 1   21    3    6 o   2.3780   0.4628   3.1440   0.6378   1.6120   0.6709 1.532000 0.9257000 
1 1 1   21    3    7 o   2.6990   0.4696   2.2280   0.7216   3.1700   0.6012 -0.9425000 0.9393000 
1 1 1   21    3    8 o   2.4100   0.5249   2.7620   0.7732   2.0580   0.7102 0.7032000 1.050000 
1 1 1   21    3    9 o   1.5050   0.4574   1.2450   0.5981   1.7640   0.6922 -0.5190000 0.9148000 
1 1 1   21    3   10 o   1.8780   0.5144   1.2520   0.5876   2.5040   0.8445 -1.253000 1.029000 
1 1 1   21    3   11 o   1.6960   0.5124   1.3800   0.6240   2.0110   0.8130 -0.6316000 1.025000 
1 1 1   21    3   12 o   1.7460   0.4490   2.3740   0.7170   1.1170   0.5407 1.256000 0.8980000 
1 1 1   21    3   13 o   2.1680   0.5470   2.3410   0.8209   1.9950   0.7231 0.3465000 1.094000 
1 1 1   21    3   14 o   2.5080   0.5397   2.3450   0.8244   2.6700   0.6969 -0.3245000 1.079000 
1 1 1   21    3   15 o   1.5210   0.4709   1.3270   0.6315   1.7140   0.6988 -0.3875000 0.9419000 
1 1 1   21    3   16 o   4.0020   0.5101   3.8610   0.8698   4.1440   0.5330 -0.2833000 1.020000 
1 1 1   21    3   17 o   3.6310   0.5637   3.2440   0.9892   4.0180   0.5409 -0.7735000 1.127000 
1 1 1   21    3   18 o   3.9120   0.5323   3.5880   0.9668   4.2360   0.4458 -0.6475000 1.065000 
1 1 1   21    3   19 o   1.7620   0.5550   2.2390   0.9382   1.2850   0.5933 0.9545000 1.110000 
1 1 1   21    3   20 o   2.3440   0.6032   2.5180   0.9822   2.1710   0.7006 0.3475000 1.206000 
1 1 1   21    3   21 o   2.0520   0.5744   2.3210   0.9239   1.7820   0.6829 0.5396000 1.149000 
1 1 1   21    3   22 o   1.7150   0.5492   2.1450   0.9289   1.2850   0.5864 0.8605000 1.098000 
1 1 1   21    3   23 o   1.6860   0.6615  ?   ?    1.6860   0.6615      ?      ? 
1 1 1   21    3   24 o   1.5920   0.5230   2.0600   0.9006   1.1250   0.5320 0.9351000 1.046000 
1 1 1   21    3   25 o   2.5190   0.5880   2.8790   0.9701   2.1590   0.6648 0.7204000 1.176000 
1 1 1   21    3   26 f   3.2760   0.5097   3.7070   0.8418   2.8440   0.5748 0.8623000 1.019000 
1 1 1   21    3   27 o   2.9440   0.5441   3.0500   0.8974   2.8370   0.6157 0.2134000 1.088000 
1 1 1   21    3   28 o   2.8950   0.5076   3.9170   0.7501   1.8740   0.6842 2.043000 1.015000 
1 1 1   21    3   29 f   5.0650   0.4155   4.6450   0.6630   5.4860   0.5009 -0.8410000 0.8309000 
1 1 1   21    3   30 o   3.2260   0.5938   2.6850   0.9347   3.7670   0.7327 -1.082000 1.188000 
1 1 1   21    3   31 o   1.4350   0.4745   1.7570   0.7930   1.1120   0.5214 0.6450000 0.9490000 
1 1 1   21    3   32 o   4.5070   0.3773   4.7250   0.6646   4.2890   0.3573 0.4353000 0.7546000 
1 1 1   21    3   33 o   2.2190   0.5292   2.0260   0.8704   2.4130   0.6024 -0.3873000 1.058000 
1 1 1   21    3   34 o   1.8520   0.5375   2.0290   0.8717   1.6740   0.6291 0.3548000 1.075000 
1 1 1   21    3   35 o   3.3690   0.4840   3.5330   0.8525   3.2050   0.4587 0.3283000 0.9681000 
1 1 1   21    3   36 o   3.6980   0.4321   4.2210   0.7455   3.1760   0.4370 1.044000 0.8642000 
1 1 1   21    3   37 o   4.6030   0.3093   4.8490   0.5358   4.3570   0.3091 0.4917000 0.6185000 
1 1 1   21    3   38 o   1.7450   0.4804   2.3080   0.8052   1.1820   0.5241 1.126000 0.9607000 
1 1 1   21    3   39 o   2.3430   0.4447   2.1690   0.7869   2.5180   0.4143 -0.3493000 0.8893000 
1 1 1   21    3   40 o   1.3270   0.4178   1.5140   0.6827   1.1400   0.4817 0.3748000 0.8356000 
1 1 1   21    3   41 o   2.5480   0.4184   2.7690   0.7378   2.3280   0.3948 0.4410000 0.8368000 
1 1 1   21    3   42 o   3.0690   0.3645   3.4080   0.6594   2.7300   0.3110 0.6777000 0.7291000 
1 1 1   21    3   43 o   2.6270   0.4603   2.5000   0.8037   2.7530   0.4487 -0.2527000 0.9205000 
1 1 1   21    3   44 o   3.1210   0.6321   3.3630   0.6744   2.8800   1.0690 0.4835000 1.264000 
1 1 1   21    3   45 o   2.1320   0.6159   1.1930   0.5786   3.0710   1.0870 -1.878000 1.232000 
1 1 1   21    3   46 o   2.1470   0.6239   1.9970   0.7730   2.2960   0.9797 -0.2990000 1.248000 
1 1 1   21    3   47 o   1.6890   0.5298   1.3960   0.6450   1.9830   0.8406 -0.5865000 1.060000 
1 1 1   21    3   48 o   1.8930   0.5640   2.0320   0.8039   1.7550   0.7914 0.2768000 1.128000 
1 1 1   21    3   49 o   2.3660   0.6217   2.1640   0.8658   2.5670   0.8924 -0.4026000 1.243000 
1 1 1   21    3   50 o   1.7980   0.5515   1.6500   0.7274   1.9450   0.8292 -0.2952000 1.103000 
1 1 1   21    3   51 o   2.3480   0.5844   1.7790   0.7516   2.9170   0.8950 -1.137000 1.169000 
1 1 1   21    3   52 o   2.9040   0.6521   2.5020   0.7635   3.3060   1.0570 -0.8046000 1.304000 
1 1 1   21    3   53 o   2.2260   0.6178   2.0780   0.7591   2.3740   0.9751 -0.2955000 1.236000 
1 1 1   21    3   54 o   2.3380   0.6389   1.6390   0.7034   3.0370   1.0670 -1.398000 1.278000 
1 1 1   21    3   55 o   2.1420   0.5888   1.9220   0.7467   2.3620   0.9107 -0.4396000 1.178000 
1 1 1   21    3   56 o   3.1580   0.5649   2.3670   0.7734   3.9500   0.8234 -1.584000 1.130000 
1 1 1   21    3   57 o   2.6330   0.6001   2.4690   0.7641   2.7970   0.9255 -0.3274000 1.200000 
1 1 1   21    3   58 f   1.9940   0.5721   1.6370   0.7011   2.3510   0.9043 -0.7134000 1.144000 
1 1 1   21    3   59 o   2.1230   0.5645   2.1580   0.7505   2.0880   0.8435 0.7002000E-01 1.129000 
1 1 1   21    3   60 o   2.6460   0.6022   2.3620   0.7646   2.9290   0.9305 -0.5674000 1.204000 
1 1 1   21    3   61 o   2.5660   0.6078   2.1660   0.7855   2.9670   0.9279 -0.8009000 1.216000 
1 1 1   21    3   62 o   2.1290   0.5804   1.6940   0.7212   2.5650   0.9096 -0.8711000 1.161000 
1 1 1   21    3   63 o   1.6590   0.5228   1.4890   0.6675   1.8300   0.8048 -0.3410000 1.046000 
1 1 1   21    3   64 o   1.7980   0.5346   1.3430   0.6263   2.2520   0.8666 -0.9096000 1.069000 
1 1 1   21    3   65 o   1.8390   0.5468   1.3620   0.6282   2.3160   0.8951 -0.9541000 1.094000 
1 1 1   21    3   66 o   1.9590   0.5591   1.9200   0.7359   1.9980   0.8420 -0.7780000E-01 1.118000 
1 1 1   21    3   67 o   1.6250   0.5174   1.3370   0.6218   1.9130   0.8272 -0.5754000 1.035000 
1 1 1   21    3   68 o   1.3910   0.4637   1.1380   0.5532   1.6440   0.7444 -0.5062000 0.9275000 
1 1 1   21    3   69 f   1.3620   0.4593   1.3350   0.6214   1.3890   0.6765 -0.5427000E-01 0.9186000 
1 1 1   21    3   70 o   2.0870   0.5773   1.8190   0.7287   2.3560   0.8956 -0.5376000 1.155000 
1 1 1   21    3   71 o   1.8750   0.5841   1.6020   0.6857   2.1490   0.9459 -0.5467000 1.168000 
1 1 1   21    3   72 o   1.8430   0.5825   1.5610   0.6768   2.1240   0.9483 -0.5622000 1.165000 
1 1 1   21    3   73 o   2.3360   0.5398   2.9960   0.7597   1.6760   0.7672 1.320000 1.080000 
1 1 1   21    3   74 o   1.8190   0.4637   2.2970   0.7873   1.3410   0.4901 0.9564000 0.9274000 
1 1 1   21    3   75 o   1.8560   0.4624   2.2270   0.7589   1.4860   0.5286 0.7405000 0.9249000 
1 1 1   21    3   76 o   1.7820   0.4753   2.1820   0.7848   1.3810   0.5365 0.8003000 0.9506000 
1 1 1   21    3   77 o   1.5330   0.4536   1.9920   0.7653   1.0730   0.4873 0.9190000 0.9073000 
1 1 1   21    3   78 o   1.3290   0.4200   1.4640   0.6555   1.1950   0.5253 0.2694000 0.8401000 
1 1 1   21    3   79 o   1.5710   0.4473   2.1000   0.7542   1.0420   0.4810 1.058000 0.8945000 
1 1 1   21    5    0 f   1.1920   0.5830   1.1920   0.5830   1.1920   0.5830 0.000000 0.000000 
1 1 1   21    5    1 o   1.4450   0.4674   1.3280   0.6096   1.5630   0.7086 -0.2355000 0.9347000 
1 1 1   21    5    2 o   3.0150   0.6246   2.8390   0.6695   3.1920   1.0550 -0.3538000 1.249000 
1 1 1   21    5    3 f   1.5040   0.4778   1.1130   0.5391   1.8950   0.7891 -0.7818000 0.9557000 
1 1 1   21    5    4 o   2.2650   0.5755   2.5480   0.8175   1.9830   0.8103 0.5646000 1.151000 
1 1 1   21    5    5 o   1.8520   0.5220   1.6580   0.7342   2.0460   0.7421 -0.3879000 1.044000 
1 1 1   21    5    6 o   2.4930   0.5108   2.1890   0.7402   2.7960   0.7041 -0.6071000 1.022000 
1 1 1   21    5    7 o   1.4650   0.4746   1.4590   0.6552   1.4720   0.6869 -0.1324000E-01 0.9493000 
1 1 1   21    5    8 o   4.0290   0.3631   3.9750   0.5312   4.0840   0.4953 -0.1090000 0.7263000 
1 1 1   21    5    9 o   1.6600   0.4786   1.3600   0.6217   1.9610   0.7279 -0.6004000 0.9573000 
1 1 1   21    5   10 o   4.8020   0.3206   4.9380   0.4140   4.6660   0.4897 0.2726000 0.6412000 
1 1 1   21    5   11 o   2.6080   0.5250   1.9290   0.7780   3.2870   0.7052 -1.358000 1.050000 
1 1 1   21    5   12 o   4.4520   0.3755   4.2960   0.5511   4.6080   0.5101 -0.3122000 0.7509000 
1 1 1   21    5   13 o   5.4560   0.2904   5.5640   0.4269   5.3470   0.3939 0.2166000 0.5809000 
1 1 1   21    5   14 o   3.4670   0.4418   3.6670   0.6511   3.2660   0.5974 0.4012000 0.8837000 
1 1 1   21    5   15 o   3.1000   0.4798   3.1570   0.7168   3.0430   0.6379 0.1133000 0.9595000 
1 1 1   21    5   16 o   1.7280   0.4767   1.2760   0.6099   2.1800   0.7328 -0.9042000 0.9534000 
1 1 1   21    5   17 o   1.5370   0.4758   1.5500   0.6902   1.5240   0.6550 0.2599000E-01 0.9515000 
1 1 1   21    5   18 o   1.5420   0.4786   1.6610   0.7197   1.4230   0.6312 0.2378000 0.9573000 
1 1 1   21    5   19 o   2.4810   0.4882   1.9250   0.7639   3.0380   0.6081 -1.113000 0.9764000 
1 1 1   21    5   20 o   4.2960   0.3429   4.2230   0.5501   4.3690   0.4096 -0.1460000 0.6858000 
1 1 1   21    5   21 o   1.4990   0.4638   1.4050   0.6555   1.5930   0.6563 -0.1883000 0.9276000 
1 1 1   21    5   22 o   1.5810   0.4945   2.1640   0.8603   0.9993   0.4876 1.164000 0.9889000 
1 1 1   21    5   23 o   1.8920   0.6906  ?   ?    1.8920   0.6906      ?      ? 
1 1 1   21    5   24 o   1.9820   0.5954   2.4870   1.0070   1.4780   0.6347 1.009000 1.191000 
1 1 1   21    5   25 o   3.3030   0.5868   3.4110   1.0390   3.1940   0.5451 0.2176000 1.174000 
1 1 1   21    5   26 o   2.1760   0.6545   1.8010   0.8433   2.5500   1.0010 -0.7494000 1.309000 
1 1 1   21    5   27 o   3.6760   0.7144   4.3350   0.9388   3.0170   1.0770 1.318000 1.429000 
1 1 1   21    5   28 o   2.8180   0.6329   3.6520   1.0430   1.9830   0.7171 1.669000 1.266000 
1 1 1   21    5   29 o   3.2800   0.5987   3.9220   1.0040   2.6370   0.6528 1.285000 1.197000 
1 1 1   21    5   30 o   4.6640   0.5268   4.0460   1.0020   5.2830   0.3251 -1.237000 1.054000 
1 1 1   21    5   31 o   1.9820   0.5794   2.4020   0.9617   1.5620   0.6464 0.8404000 1.159000 
1 1 1   21    5   32 o   3.2960   0.5561   2.9940   1.0080   3.5980   0.4705 -0.6043000 1.112000 
1 1 1   21    5   33 o   4.1610   0.4653   4.8540   0.7966   3.4680   0.4812 1.386000 0.9306000 
1 1 1   21    5   34 o   2.0240   0.5353   1.8020   0.8338   2.2470   0.6716 -0.4449000 1.071000 
1 1 1   21    5   35 o   2.8150   0.6298   3.0950   1.0870   2.5340   0.6359 0.5608000 1.260000 
1 1 1   21    5   36 o   3.2700   0.5069   3.3680   0.8480   3.1730   0.5558 0.1958000 1.014000 
1 1 1   21    5   37 o   1.9150   0.5343   2.3940   0.8745   1.4350   0.6140 0.9583000 1.069000 
1 1 1   21    5   38 o   2.2160   0.4735   1.8820   0.8047   2.5490   0.4992 -0.6668000 0.9470000 
1 1 1   21    5   39 f   2.8820   0.5490   1.9010   0.8058   3.8630   0.7459 -1.962000 1.098000 
1 1 1   21    5   40 o   2.4200   0.6068   2.7180   0.8594   2.1220   0.8568 0.5961000 1.214000 
1 1 1   21    5   41 o   1.9060   0.5895   1.7310   0.7379   2.0820   0.9195 -0.3511000 1.179000 
1 1 1   21    5   42 o   2.5180   0.5784   1.3540   0.6418   3.6830   0.9625 -2.329000 1.157000 
1 1 1   21    5   43 o   2.6150   0.6525   2.5840   0.8250   2.6450   1.0110 -0.6115000E-01 1.305000 
1 1 1   21    5   44 o   2.2640   0.5885   2.3880   0.8129   2.1410   0.8512 0.2476000 1.177000 
1 1 1   21    5   45 o   2.0770   0.5824   2.0900   0.7916   2.0650   0.8546 0.2470000E-01 1.165000 
1 1 1   21    5   46 o   2.0060   0.5606   2.3570   0.8253   1.6550   0.7589 0.7020000 1.121000 
1 1 1   21    5   47 o   1.3380   0.4555   1.3780   0.6531   1.2990   0.6352 0.7940000E-01 0.9110000 
1 1 1   21    5   48 o   2.7780   0.6392   2.6520   0.9082   2.9040   0.8998 -0.2516000 1.278000 
1 1 1   21    5   49 o   2.0850   0.5894   1.9800   0.7965   2.1900   0.8690 -0.2100000 1.179000 
1 1 1   21    5   50 o   2.0680   0.5727   1.5770   0.7059   2.5600   0.9021 -0.9830000 1.145000 
1 1 1   21    5   51 o   2.0770   0.5306   2.6240   0.7772   1.5300   0.7226 1.095000 1.061000 
1 1 1   21    5   52 o   2.3490   0.6560   1.8450   0.7578   2.8530   1.0710 -1.008000 1.312000 
1 1 1   21    5   53 o   2.0990   0.6341   1.7410   0.7478   2.4560   1.0240 -0.7146000 1.268000 
1 1 1   21    5   54 o   1.8550   0.5555   1.8400   0.7493   1.8690   0.8204 -0.2919000E-01 1.111000 
1 1 1   21    5   55 o   1.9910   0.5725   1.7720   0.7446   2.2100   0.8699 -0.4379000 1.145000 
1 1 1   21    5   56 o   2.3960   0.6027   2.3680   0.8133   2.4240   0.8896 -0.5595000E-01 1.205000 
1 1 1   21    5   57 o   2.8730   0.5402   1.8030   0.7448   3.9440   0.7827 -2.142000 1.080000 
1 1 1   21    5   58 o   2.6450   0.5616   1.7870   0.7457   3.5040   0.8401 -1.717000 1.123000 
1 1 1   21    5   59 o   2.6820   0.5988   2.5130   0.7790   2.8500   0.9096 -0.3366000 1.198000 
1 1 1   21    5   60 o   2.3410   0.5419   1.3910   0.6391   3.2910   0.8754 -1.900000 1.084000 
1 1 1   21    5   61 o   1.6090   0.5128   1.6210   0.7063   1.5960   0.7435 0.2557000E-01 1.026000 
1 1 1   21    5   62 o   1.9190   0.5619   1.5340   0.6902   2.3040   0.8870 -0.7706000 1.124000 
1 1 1   21    5   63 o   2.5940   0.5824   2.4280   0.7566   2.7600   0.8856 -0.3319000 1.165000 
1 1 1   21    5   64 o   2.1340   0.5734   1.7750   0.7417   2.4930   0.8748 -0.7178000 1.147000 
1 1 1   21    5   65 o   1.9870   0.5611   1.7550   0.7354   2.2180   0.8476 -0.4626000 1.122000 
1 1 1   21    5   66 o   2.8090   0.5728   2.1050   0.7696   3.5130   0.8485 -1.408000 1.146000 
1 1 1   21    5   67 o   2.3700   0.5666   2.8090   0.7772   1.9310   0.8246 0.8781000 1.133000 
1 1 1   21    5   68 o   2.0160   0.5673   1.9830   0.7506   2.0500   0.8509 -0.6755000E-01 1.135000 
1 1 1   21    5   69 o   2.8490   0.6587   2.8220   0.7645   2.8770   1.0730 -0.5493000E-01 1.317000 
1 1 1   21    5   70 o   2.1140   0.6294   1.8190   0.7337   2.4090   1.0230 -0.5906000 1.259000 
1 1 1   21    5   71 o   1.3830   0.4662   1.3680   0.6404   1.3990   0.6778 -0.3162000E-01 0.9325000 
1 1 1   21    5   72 o   2.2040   0.5888   1.8450   0.7684   2.5640   0.8922 -0.7183000 1.178000 
1 1 1   21    5   73 o   2.1770   0.6099   2.0460   0.8225   2.3090   0.9009 -0.2628000 1.220000 
1 1 1   21    5   74 o   1.6230   0.5231   1.3470   0.6464   1.8980   0.8226 -0.5507000 1.046000 
1 1 1   21    5   75 o   2.1960   0.6273   2.0970   0.8019   2.2940   0.9649 -0.1972000 1.255000 
1 1 1   21    5   76 o   2.0320   0.6094   1.4140   0.6485   2.6500   1.0320 -1.236000 1.219000 
1 1 1   21    5   77 o   2.1320   0.6179   2.1630   0.8027   2.1000   0.9397 0.6272000E-01 1.236000 
1 1 1   21    5   78 o   1.5580   0.4920   1.3160   0.6363   1.8000   0.7505 -0.4834000 0.9839000 
1 1 1   21    7    0 o   1.9060   0.8434   1.9060   0.8434   1.9060   0.8434 0.000000 0.000000 
1 1 1   21    7    1 o   2.1880   0.6434   2.1050   0.8917   2.2710   0.9278 -0.1661000 1.287000 
1 1 1   21    7    2 o   3.0970   0.5036   3.1910   0.7400   3.0020   0.6833 0.1883000 1.007000 
1 1 1   21    7    3 o   2.4700   0.6099   2.2340   0.7854   2.7060   0.9332 -0.4715000 1.220000 
1 1 1   21    7    4 o   6.0550   0.3309   5.7610   0.4150   6.3490   0.5156 -0.5887000 0.6619000 
1 1 1   21    7    5 o   3.9780   0.5248   4.7260   0.4654   3.2300   0.9407 1.496000 1.050000 
1 1 1   21    7    6 o   2.5310   0.5132   2.0530   0.7520   3.0090   0.6985 -0.9562000 1.026000 
1 1 1   21    7    7 o   2.1610   0.5370   2.1790   0.7669   2.1420   0.7519 0.3687000E-01 1.074000 
1 1 1   21    7    8 o   2.3400   0.5162   2.7830   0.7213   1.8960   0.7386 0.8866000 1.032000 
1 1 1   21    7    9 o   2.3420   0.5421   2.2950   0.7783   2.3900   0.7548 -0.9498000E-01 1.084000 
1 1 1   21    7   10 o   2.0520   0.5245   2.3290   0.7576   1.7750   0.7256 0.5541000 1.049000 
1 1 1   21    7   11 f   3.1010   0.4657   3.4240   0.5949   2.7780   0.7167 0.6461000 0.9314000 
1 1 1   21    7   12 o   3.9520   0.3706   3.7470   0.5403   4.1560   0.5075 -0.4083000 0.7413000 
1 1 1   21    7   13 o   4.6690   0.3254   4.6740   0.4664   4.6640   0.4540 0.9124000E-02 0.6509000 
1 1 1   21    7   14 o   3.6370   0.4182   3.5600   0.6010   3.7140   0.5818 -0.1544000 0.8365000 
1 1 1   21    7   15 o   4.3830   0.3348   4.1380   0.4837   4.6280   0.4632 -0.4898000 0.6697000 
1 1 1   21    7   16 o   1.7750   0.5064   1.5920   0.6847   1.9570   0.7462 -0.3649000 1.013000 
1 1 1   21    7   17 o   2.5680   0.5253   2.6050   0.7331   2.5310   0.7525 0.7329000E-01 1.051000 
1 1 1   21    7   18 o   3.2620   0.4656   3.0640   0.6747   3.4590   0.6419 -0.3949000 0.9313000 
1 1 1   21    7   19 o   3.8430   0.3882   4.0280   0.5062   3.6580   0.5888 0.3699000 0.7765000 
1 1 1   21    7   20 o   2.6950   0.5110   2.3900   0.7600   3.0000   0.6833 -0.6103000 1.022000 
1 1 1   21    7   21 o   4.0050   0.4309   3.8000   0.6989   4.2090   0.5042 -0.4089000 0.8618000 
1 1 1   21    7   22 o   3.7320   0.4628   2.7780   0.8101   4.6860   0.4476 -1.909000 0.9256000 
1 1 1   21    7   23 o   2.3200   0.5440   2.6840   0.7859   1.9550   0.7522 0.7286000 1.088000 
1 1 1   21    7   24 o   2.1750   0.6339   2.7680   1.0620   1.5820   0.6919 1.185000 1.268000 
1 1 1   21    7   25 o   2.5390   0.5717   2.3690   0.7749   2.7080   0.8407 -0.3386000 1.143000 
1 1 1   21    7   26 o   1.7360   0.5069   1.9950   0.7421   1.4770   0.6907 0.5180000 1.014000 
1 1 1   21    7   27 o   4.7740   0.4926   3.9090   0.5468   5.6380   0.8195 -1.728000 0.9852000 
1 1 1   21    7   28 o   1.8020   0.5334   1.8580   0.7260   1.7460   0.7818 0.1121000 1.067000 
1 1 1   21    7   29 o   1.7190   0.4949   1.6250   0.6770   1.8120   0.7220 -0.1873000 0.9897000 
1 1 1   21    7   30 o   2.1100   0.5215   1.7880   0.7254   2.4320   0.7493 -0.6431000 1.043000 
1 1 1   21    7   31 o   1.7580   0.5043   1.6660   0.7000   1.8500   0.7261 -0.1836000 1.009000 
1 1 1   21    7   32 o   1.4290   0.4530   1.3010   0.6089   1.5560   0.6709 -0.2551000 0.9060000 
1 1 1   21    7   33 o   2.2110   0.6117   2.3680   1.0030   2.0530   0.7002 0.3146000 1.223000 
1 1 1   21    7   34 o   2.8940   0.6291   2.9920   1.0850   2.7960   0.6371 0.1966000 1.258000 
1 1 1   21    7   35 o   2.7380   0.5453   2.5210   0.9191   2.9550   0.5871 -0.4341000 1.091000 
1 1 1   21    7   36 f   1.4070   0.4599   1.6650   0.7527   1.1480   0.5287 0.5174000 0.9198000 
1 1 1   21    7   37 o   3.5660   0.4166   4.0790   0.7200   3.0520   0.4194 1.026000 0.8333000 
1 1 1   21    7   38 o   2.2770   0.6468   2.4020   0.9044   2.1520   0.9250 0.2498000 1.294000 
1 1 1   21    7   39 o   2.1240   0.6320   2.0110   0.8440   2.2360   0.9408 -0.2246000 1.264000 
1 1 1   21    7   40 o   1.8090   0.5600   1.6110   0.7470   2.0080   0.8345 -0.3968000 1.120000 
1 1 1   21    7   41 o   2.1150   0.5982   2.5130   0.9106   1.7180   0.7759 0.7943000 1.196000 
1 1 1   21    7   42 o   2.5640   0.6339   2.3620   0.8819   2.7670   0.9108 -0.4053000 1.268000 
1 1 1   21    7   43 o   2.7430   0.6863   2.7030   1.0500   2.7830   0.8836 -0.8012000E-01 1.373000 
1 1 1   21    7   44 o   3.5590   0.6645   4.4310   0.9824   2.6880   0.8951 1.743000 1.329000 
1 1 1   21    7   45 o   3.5910   0.6977   4.3290   1.0760   2.8530   0.8883 1.475000 1.395000 
1 1 1   21    7   46 o   1.8420   0.8086  ?   ?    1.8420   0.8086      ?      ? 
1 1 1   21    7   47 o   1.5630   0.7324  ?   ?    1.5630   0.7324      ?      ? 
1 1 1   21    7   48 o   2.4500   0.8970  ?   ?    2.4500   0.8970      ?      ? 
1 1 1   21    7   49 o   1.9300   0.6210   2.0900   0.9633   1.7700   0.7838 0.3199000 1.242000 
1 1 1   21    7   50 o   2.3000   0.6798   3.0930   1.1560   1.5070   0.7150 1.586000 1.360000 
1 1 1   21    7   51 f   2.8490   0.7572   3.5120   1.1670   2.1850   0.9646 1.327000 1.514000 
1 1 1   21    7   52 o   2.9410   0.7627   2.6170   1.0450   3.2650   1.1110 -0.6488000 1.525000 
1 1 1   21    7   53 o   2.6680   0.7067   3.0730   1.1020   2.2640   0.8843 0.8091000 1.413000 
1 1 1   21    7   54 o   2.9080   0.6780   3.8400   1.0680   1.9760   0.8358 1.863000 1.356000 
1 1 1   21    7   55 o   2.5600   0.6954   2.8400   1.0750   2.2790   0.8829 0.5604000 1.391000 
1 1 1   21    7   56 o   2.3700   0.6279   2.0160   0.8254   2.7240   0.9463 -0.7080000 1.256000 
1 1 1   21    7   57 o   2.7100   0.6399   2.4430   0.8633   2.9770   0.9447 -0.5348000 1.280000 
1 1 1   21    7   58 o   1.7650   0.5526   1.9110   0.8023   1.6200   0.7601 0.2907000 1.105000 
1 1 1   21    7   59 o   2.0020   0.5850   1.5880   0.7232   2.4170   0.9198 -0.8292000 1.170000 
1 1 1   21    7   60 o   3.2400   0.5537   2.3080   0.7997   4.1710   0.7660 -1.864000 1.107000 
1 1 1   21    7   61 o   2.4770   0.6123   2.3840   0.8136   2.5710   0.9151 -0.1873000 1.225000 
1 1 1   21    7   62 o   2.4490   0.6090   2.2060   0.7961   2.6930   0.9219 -0.4863000 1.218000 
1 1 1   21    7   63 o   2.4050   0.5621   2.9640   0.7877   1.8450   0.8021 1.119000 1.124000 
1 1 1   21    7   64 o   1.8070   0.5493   1.6710   0.7328   1.9430   0.8184 -0.2715000 1.099000 
1 1 1   21    7   65 o   1.8310   0.5489   1.8950   0.7774   1.7670   0.7752 0.1284000 1.098000 
1 1 1   21    7   66 o   2.1690   0.6413   2.0540   0.7922   2.2830   1.0090 -0.2292000 1.283000 
1 1 1   21    7   67 o   1.7440   0.5838   1.2100   0.5830   2.2780   1.0120 -1.068000 1.168000 
1 1 1   21    7   68 o   1.8280   0.5909   1.5130   0.6813   2.1440   0.9657 -0.6316000 1.182000 
1 1 1   21    7   69 o   2.4400   0.6074   2.4680   0.7842   2.4120   0.9279 0.5613000E-01 1.215000 
1 1 1   21    7   70 o   1.7130   0.5388   1.5710   0.6972   1.8550   0.8218 -0.2841000 1.078000 
1 1 1   21    7   71 o   2.3710   0.6484   2.1970   0.8976   2.5450   0.9359 -0.3486000 1.297000 
1 1 1   21    7   72 o   2.6430   0.6586   2.1090   0.8784   3.1780   0.9816 -1.069000 1.317000 
1 1 1   21    7   73 f   2.0370   0.5647   1.2660   0.6105   2.8080   0.9501 -1.542000 1.129000 
1 1 1   21    7   74 o   2.9400   0.6041   3.2490   0.7806   2.6310   0.9223 0.6179000 1.208000 
1 1 1   21    7   75 o   2.4790   0.6643   2.6460   0.8694   2.3110   1.0050 0.3347000 1.329000 
1 1 1   21    9    0 o   2.2330   0.8985   2.2330   0.8985   2.2330   0.8985 0.000000 0.000000 
1 1 1   21    9    1 o   2.3100   0.8219  ?   ?    2.3100   0.8219      ?      ? 
1 1 1   21    9    2 o   3.0240   0.7289   3.0040   1.0410   3.0440   1.0200 -0.4010000E-01 1.458000 
1 1 1   21    9    3 o   4.2940   0.6540   3.8870   1.0080   4.7020   0.8340 -0.8152000 1.308000 
1 1 1   21    9    4 o   2.7580   0.5439   3.4950   0.7279   2.0210   0.8082 1.474000 1.088000 
1 1 1   21    9    5 o   8.4430   0.2765   8.6090   0.3230   8.2770   0.4489 0.3323000 0.5530000 
1 1 1   21    9    6 o   1.7430   0.5449   1.7330   0.7384   1.7530   0.8016 -0.1992000E-01 1.090000 
1 1 1   21    9    7 f   4.7430   0.4380   4.2020   0.5499   5.2840   0.6820 -1.082000 0.8761000 
1 1 1   21    9    8 o   5.4770   0.3318   5.7220   0.4219   5.2320   0.5123 0.4905000 0.6637000 
1 1 1   21    9    9 o   2.5750   0.5805   2.3140   0.7844   2.8350   0.8560 -0.5214000 1.161000 
1 1 1   21    9   10 o   4.1390   0.4358   4.4270   0.5254   3.8510   0.6955 0.5763000 0.8716000 
1 1 1   21    9   11 f   1.9440   0.5573   1.9150   0.7597   1.9740   0.8157 -0.5935000E-01 1.115000 
1 1 1   21    9   12 o   2.3520   0.5351   1.8140   0.7303   2.8900   0.7821 -1.076000 1.070000 
1 1 1   21    9   13 o   2.3950   0.5374   2.6500   0.7293   2.1410   0.7895 0.5096000 1.075000 
1 1 1   21    9   14 o   1.9320   0.5007   2.3670   0.7433   1.4960   0.6712 0.8717000 1.001000 
1 1 1   21    9   15 f   2.5410   0.5429   2.2830   0.7646   2.8000   0.7708 -0.5172000 1.086000 
1 1 1   21    9   16 o   2.4530   0.5400   2.1910   0.7490   2.7140   0.7780 -0.5227000 1.080000 
1 1 1   21    9   17 o   3.0520   0.4993   3.0490   0.6717   3.0550   0.7389 -0.5945000E-02 0.9986000 
1 1 1   21    9   18 o   3.3760   0.4708   3.8570   0.5327   2.8940   0.7765 0.9629000 0.9416000 
1 1 1   21    9   19 o   3.1140   0.5068   2.8580   0.7502   3.3710   0.6816 -0.5137000 1.014000 
1 1 1   21    9   20 o   4.8430   0.3374   4.9020   0.4771   4.7830   0.4771 0.1188000 0.6748000 
1 1 1   21    9   21 o   2.0310   0.5237   2.3180   0.7414   1.7440   0.7398 0.5735000 1.047000 
1 1 1   21    9   22 f   2.1280   0.4620   1.1910   0.5694   3.0650   0.7277 -1.874000 0.9240000 
1 1 1   21    9   23 o   3.2190   0.5329   3.0680   0.6275   3.3700   0.8614 -0.3023000 1.066000 
1 1 1   21    9   24 o   2.5490   0.5542   1.8500   0.7073   3.2480   0.8535 -1.399000 1.108000 
1 1 1   21    9   25 o   1.8180   0.5346   1.6480   0.6790   1.9870   0.8260 -0.3397000 1.069000 
1 1 1   21    9   26 o   2.5200   0.6649   3.0010   1.0920   2.0390   0.7592 0.9620000 1.330000 
1 1 1   21    9   27 o   2.1860   0.6136   2.2560   0.9653   2.1150   0.7579 0.1411000 1.227000 
1 1 1   21    9   28 o   2.4610   0.4937   1.9390   0.7038   2.9820   0.6924 -1.043000 0.9873000 
1 1 1   21    9   29 o   1.8300   0.4957   1.8890   0.6796   1.7710   0.7219 0.1185000 0.9914000 
1 1 1   21    9   30 o   1.7160   0.5193   1.4160   0.6107   2.0150   0.8400 -0.5989000 1.039000 
1 1 1   21    9   31 o   1.4790   0.4802   1.1370   0.5365   1.8210   0.7965 -0.6833000 0.9603000 
1 1 1   21    9   32 o   3.6260   0.3541   3.1750   0.5041   4.0760   0.4975 -0.9006000 0.7083000 
1 1 1   21    9   33 o   1.2960   0.4150   1.0220   0.4946   1.5710   0.6665 -0.5489000 0.8300000 
1 1 1   21    9   34 f   1.3230   0.4052   1.5310   0.6124   1.1150   0.5307 0.4151000 0.8103000 
1 1 1   21    9   35 o   1.7720   0.4499   1.6930   0.6236   1.8510   0.6486 -0.1584000 0.8998000 
1 1 1   21    9   36 o   1.5960   0.4402   1.5300   0.6140   1.6620   0.6309 -0.1317000 0.8804000 
1 1 1   21    9   37 o   2.1260   0.4084   2.6760   0.5453   1.5760   0.6080 1.100000 0.8167000 
1 1 1   21    9   38 o   2.3770   0.4094   2.4810   0.5769   2.2730   0.5810 0.2083000 0.8187000 
1 1 1   21    9   39 o   2.0830   0.5485   1.7070   0.6100   2.4600   0.9119 -0.7525000 1.097000 
1 1 1   21    9   40 o   1.9260   0.5199   1.8370   0.6036   2.0150   0.8466 -0.1775000 1.040000 
1 1 1   21    9   41 o   1.9270   0.5985   1.8750   0.8341   1.9790   0.8585 -0.1036000 1.197000 
1 1 1   21    9   42 o   1.7760   0.5658   1.5980   0.7477   1.9540   0.8493 -0.3560000 1.132000 
1 1 1   21    9   43 o   2.4830   0.6348   2.0400   0.8678   2.9260   0.9267 -0.8862000 1.270000 
1 1 1   21    9   44 o   2.2310   0.6294   2.4750   0.9303   1.9870   0.8481 0.4884000 1.259000 
1 1 1   21    9   45 o   2.5530   0.6364   2.0340   0.9088   3.0730   0.8912 -1.038000 1.273000 
1 1 1   21    9   46 o   2.7380   0.6494   2.2090   0.9519   3.2680   0.8835 -1.059000 1.299000 
1 1 1   21    9   47 o   1.5980   0.5270   1.4720   0.7044   1.7240   0.7840 -0.2527000 1.054000 
1 1 1   21    9   48 f   2.2980   0.5724   3.0340   0.8768   1.5630   0.7361 1.471000 1.145000 
1 1 1   21    9   49 o   1.7330   0.5696   1.7380   0.7776   1.7270   0.8326 0.1122000E-01 1.139000 
1 1 1   21    9   50 o   1.9580   0.6264   1.7460   0.7772   2.1700   0.9827 -0.4239000 1.253000 
1 1 1   21    9   51 o   2.0310   0.5946   2.0120   0.8470   2.0500   0.8348 -0.3772000E-01 1.189000 
1 1 1   21    9   52 o   2.0790   0.6051   1.7450   0.7864   2.4130   0.9198 -0.6676000 1.210000 
1 1 1   21    9   53 o   2.2570   0.6242   2.1780   0.8615   2.3360   0.9036 -0.1573000 1.248000 
1 1 1   21    9   54 o   2.5960   0.5649   3.5220   0.8261   1.6700   0.7708 1.852000 1.130000 
1 1 1   21    9   55 o   2.0910   0.6049   1.9240   0.8198   2.2570   0.8898 -0.3328000 1.210000 
1 1 1   21    9   56 o   2.5100   0.6337   2.2510   0.8786   2.7690   0.9135 -0.5176000 1.267000 
1 1 1   21    9   57 f   2.4680   0.6213   2.9000   0.9106   2.0360   0.8456 0.8640000 1.243000 
1 1 1   21    9   58 o   1.8520   0.5724   1.8120   0.7992   1.8910   0.8196 -0.7882000E-01 1.145000 
1 1 1   21    9   59 o   1.9200   0.5730   2.3100   0.8906   1.5300   0.7213 0.7801000 1.146000 
1 1 1   21    9   60 o   1.6160   0.5217   1.8020   0.7854   1.4290   0.6868 0.3734000 1.043000 
1 1 1   21    9   61 o   2.0040   0.5879   1.6000   0.7343   2.4080   0.9182 -0.8089000 1.176000 
1 1 1   21    9   62 o   1.7800   0.5599   1.6000   0.7297   1.9590   0.8493 -0.3590000 1.120000 
1 1 1   21    9   63 o   2.3700   0.6416   1.4910   0.7025   3.2490   1.0740 -1.758000 1.283000 
1 1 1   21    9   64 o   2.6150   0.6843   2.2660   0.8562   2.9640   1.0680 -0.6971000 1.369000 
1 1 1   21    9   65 o   1.9970   0.5932   1.7850   0.7855   2.2090   0.8890 -0.4242000 1.186000 
1 1 1   21    9   66 o   1.8100   0.5707   1.6000   0.7380   2.0190   0.8707 -0.4187000 1.141000 
1 1 1   21    9   67 f   2.9100   0.6110   2.0930   0.8461   3.7270   0.8818 -1.633000 1.222000 
1 1 1   21    9   68 o   2.3270   0.6531   2.3630   0.8615   2.2920   0.9818 0.7139000E-01 1.306000 
1 1 1   21    9   69 o   2.4770   0.6885   2.4120   0.9334   2.5430   1.0120 -0.1317000 1.377000 
1 1 1   21    9   70 o   2.7050   0.6560   2.8320   0.9454   2.5780   0.9097 0.2545000 1.312000 
1 1 1   21    9   71 o   1.6980   0.5374   1.5310   0.7134   1.8650   0.8038 -0.3336000 1.075000 
1 1 1   21    9   72 o   2.1250   0.5979   2.0270   0.8224   2.2240   0.8680 -0.1972000 1.196000 
1 1 1   21   11    0 o   3.0360   0.8501   3.0360   0.8501   3.0360   0.8501 0.000000 0.000000 
1 1 1   21   11    1 o   2.3580   0.6103   2.4350   0.8725   2.2810   0.8537 0.1540000 1.221000 
1 1 1   21   11    2 o   1.6220   0.5191   1.8110   0.7848   1.4320   0.6797 0.3785000 1.038000 
1 1 1   21   11    3 o   2.0610   0.5901   1.8520   0.7997   2.2700   0.8679 -0.4177000 1.180000 
1 1 1   21   11    4 o   6.4660   0.3664   6.4830   0.5493   6.4490   0.4849 0.3426000E-01 0.7327000 
1 1 1   21   11    5 o   1.4760   0.7010  ?   ?    1.4760   0.7010      ?      ? 
1 1 1   21   11    6 o   5.8680   0.6077   5.8540   0.8347   5.8810   0.8834 -0.2731000E-01 1.215000 
1 1 1   21   11    7 o   1.8890   0.6230   1.5360   0.7125   2.2420   1.0220 -0.7064000 1.246000 
1 1 1   21   11    8 o   3.8630   0.5424   4.5950   0.6030   3.1320   0.9016 1.463000 1.085000 
1 1 1   21   11    9 o   4.1370   0.5426   4.7030   0.5533   3.5710   0.9334 1.132000 1.085000 
1 1 1   21   11   10 o   4.4080   0.4976   4.2140   0.6278   4.6010   0.7722 -0.3868000 0.9952000 
1 1 1   21   11   11 o   2.6110   0.5887   2.0470   0.7960   3.1750   0.8675 -1.127000 1.177000 
1 1 1   21   11   12 o   2.3820   0.6071   2.0950   0.8066   2.6700   0.9075 -0.5752000 1.214000 
1 1 1   21   11   13 o   2.6080   0.5874   2.1180   0.8005   3.0990   0.8600 -0.9815000 1.175000 
1 1 1   21   11   14 o   2.0220   0.5815   2.0370   0.8052   2.0070   0.8391 0.3049000E-01 1.163000 
1 1 1   21   11   15 f   2.2290   0.5987   2.2570   0.8283   2.2000   0.8648 0.5671000E-01 1.197000 
1 1 1   21   11   16 o   2.4450   0.5317   3.4310   0.8122   1.4590   0.6865 1.973000 1.063000 
1 1 1   21   11   17 o   2.7100   0.5965   2.4210   0.8698   2.9990   0.8165 -0.5778000 1.193000 
1 1 1   21   11   18 o   2.6780   0.5498   3.3030   0.7280   2.0530   0.8241 1.250000 1.100000 
1 1 1   21   11   19 o   1.8240   0.5472   1.8580   0.7681   1.7890   0.7796 0.6907000E-01 1.094000 
1 1 1   21   11   20 o   2.2610   0.6151   1.8610   0.7546   2.6600   0.9717 -0.7987000 1.230000 
1 1 1   21   11   21 o   2.9030   0.5402   3.5670   0.6529   2.2380   0.8608 1.329000 1.080000 
1 1 1   21   11   22 o   2.5480   0.5584   1.7900   0.7438   3.3060   0.8332 -1.516000 1.117000 
1 1 1   21   11   23 o   3.1300   0.4910   3.6340   0.6472   2.6260   0.7386 1.008000 0.9820000 
1 1 1   21   11   24 o   1.9300   0.5359   2.0650   0.7815   1.7940   0.7336 0.2707000 1.072000 
1 1 1   21   11   25 o   1.9180   0.5151   2.4300   0.7967   1.4060   0.6531 1.024000 1.030000 
1 1 1   21   11   26 o   1.7890   0.5285   1.6950   0.7272   1.8840   0.7672 -0.1898000 1.057000 
1 1 1   21   11   27 o   1.4310   0.4616   1.4040   0.6464   1.4590   0.6593 -0.5445000E-01 0.9233000 
1 1 1   21   11   28 o   1.8970   0.4930   1.4350   0.6546   2.3600   0.7374 -0.9249000 0.9860000 
1 1 1   21   11   29 o   1.6070   0.4648   2.1290   0.7642   1.0850   0.5295 1.045000 0.9297000 
1 1 1   21   11   30 o   2.4710   0.5144   2.3490   0.7614   2.5930   0.6919 -0.2437000 1.029000 
1 1 1   21   11   31 o   2.4440   0.6442   2.7490   1.0670   2.1390   0.7221 0.6094000 1.288000 
1 1 1   21   11   32 o   2.5730   0.6417   2.5910   1.0870   2.5540   0.6831 0.3656000E-01 1.283000 
1 1 1   21   11   33 o   2.0300   0.4597   2.6880   0.6887   1.3710   0.6090 1.317000 0.9194000 
1 1 1   21   11   34 o   1.1370   0.3812   1.0050   0.4903   1.2690   0.5838 -0.2637000 0.7624000 
1 1 1   21   11   35 o   2.7760   0.5679   2.6280   0.6313   2.9230   0.9442 -0.2949000 1.136000 
1 1 1   21   11   36 o   2.3640   0.5256   1.3180   0.5900   3.4110   0.8700 -2.093000 1.051000 
1 1 1   21   11   37 o   2.5740   0.4129   3.2750   0.4890   1.8730   0.6653 1.402000 0.8257000 
1 1 1   21   11   38 o   3.1040   0.5265   2.9600   0.5203   3.2470   0.9155 -0.2866000 1.053000 
1 1 1   21   11   39 o   3.2950   0.4904   3.1140   0.4760   3.4760   0.8575 -0.3620000 0.9807000 
1 1 1   21   11   40 o   2.0610   0.5459   1.5920   0.6145   2.5310   0.9025 -0.9387000 1.092000 
1 1 1   21   11   41 o   1.7760   0.5293   1.2390   0.5432   2.3130   0.9087 -1.074000 1.059000 
1 1 1   21   11   42 f   2.9370   0.4985   3.2700   0.4261   2.6040   0.9012 0.6665000 0.9969000 
1 1 1   21   11   43 o   2.0350   0.5381   1.6590   0.5975   2.4110   0.8952 -0.7516000 1.076000 
1 1 1   21   11   44 o   1.7230   0.5202   1.3490   0.5488   2.0960   0.8839 -0.7463000 1.040000 
1 1 1   21   11   45 o   1.8820   0.5206   1.2260   0.5160   2.5390   0.9044 -1.313000 1.041000 
1 1 1   21   11   46 o   2.2700   0.6157   1.8510   0.5404   2.6890   1.1070 -0.8380000 1.231000 
1 1 1   21   11   47 o   1.8410   0.5582   1.5120   0.5137   2.1700   0.9912 -0.6580000 1.116000 
1 1 1   21   11   48 o   2.5140   0.5072   1.8780   0.4741   3.1500   0.8967 -1.272000 1.014000 
1 1 1   21   11   49 o   2.4470   0.6411   2.6680   0.9239   2.2250   0.8889 0.4430000 1.282000 
1 1 1   21   11   50 o   2.0480   0.6173   2.1630   0.8962   1.9320   0.8493 0.2313000 1.235000 
1 1 1   21   11   51 o   2.7550   0.6483   2.3590   0.9057   3.1510   0.9278 -0.7914000 1.297000 
1 1 1   21   11   52 o   2.1500   0.6134   2.4380   0.9091   1.8630   0.8236 0.5748000 1.227000 
1 1 1   21   11   53 o   1.6490   0.5409   1.6900   0.7801   1.6070   0.7495 0.8229000E-01 1.082000 
1 1 1   21   11   54 o   2.4030   0.6437   2.4350   0.9034   2.3710   0.9170 0.6423000E-01 1.287000 
1 1 1   21   11   55 o   2.1450   0.6234   2.0400   0.8586   2.2500   0.9041 -0.2101000 1.247000 
1 1 1   21   11   56 o   2.5240   0.6401   2.8140   0.9343   2.2350   0.8752 0.5789000 1.280000 
1 1 1   21   11   57 o   3.2610   0.6220   3.6480   0.8346   2.8730   0.9225 0.7746000 1.244000 
1 1 1   21   11   58 o   2.8520   0.6174   1.4380   0.6912   4.2660   1.0230 -2.828000 1.235000 
1 1 1   21   11   59 o   3.2950   0.6429   2.3270   0.8847   4.2620   0.9330 -1.935000 1.286000 
1 1 1   21   11   60 o   2.3180   0.6677   2.2990   0.9025   2.3360   0.9842 -0.3632000E-01 1.335000 
1 1 1   21   11   61 o   1.9660   0.5759   2.4170   0.8990   1.5150   0.7201 0.9023000 1.152000 
1 1 1   21   11   62 o   1.7940   0.5573   1.4910   0.7086   2.0960   0.8603 -0.6058000 1.115000 
1 1 1   21   11   63 o   2.7680   0.6223   2.1570   0.8678   3.3790   0.8922 -1.222000 1.245000 
1 1 1   21   11   64 o   1.9350   0.5907   1.8640   0.8078   2.0070   0.8622 -0.1431000 1.181000 
1 1 1   21   11   65 o   2.4910   0.6847   2.3630   0.8792   2.6190   1.0500 -0.2565000 1.369000 
1 1 1   21   11   66 o   2.5840   0.6955   2.1550   0.8613   3.0120   1.0920 -0.8570000 1.391000 
1 1 1   21   11   67 o   2.7650   0.6090   1.7850   0.8317   3.7450   0.8899 -1.960000 1.218000 
1 1 1   21   11   68 o   1.8950   0.5880   1.6230   0.7759   2.1670   0.8836 -0.5436000 1.176000 
1 1 1   21   13    0 o   1.2980   0.6286   1.2980   0.6286   1.2980   0.6286 0.000000 0.000000 
1 1 1   21   13    1 o   1.9510   0.5738   2.0650   0.8338   1.8380   0.7885 0.2274000 1.148000 
1 1 1   21   13    2 f   1.9710   0.5697   2.1650   0.8455   1.7770   0.7637 0.3879000 1.139000 
1 1 1   21   13    3 f   2.6730   0.5625   1.9150   0.7960   3.4310   0.7951 -1.516000 1.125000 
1 1 1   21   13    4 o   3.5160   0.5391   3.1630   0.8189   3.8680   0.7013 -0.7047000 1.078000 
1 1 1   21   13    5 o   2.1650   0.5793   1.8050   0.7806   2.5250   0.8563 -0.7201000 1.159000 
1 1 1   21   13    6 o   2.3210   0.5835   2.7080   0.8480   1.9330   0.8017 0.7748000 1.167000 
1 1 1   21   13    7 o   2.1650   0.5882   2.1360   0.8348   2.1950   0.8288 -0.5924000E-01 1.176000 
1 1 1   21   13    8 o   1.8280   0.5677   1.8290   0.8256   1.8270   0.7795 0.1897000E-02 1.135000 
1 1 1   21   13    9 o   2.4750   0.5533   1.8070   0.7841   3.1420   0.7807 -1.335000 1.107000 
1 1 1   21   13   10 o   3.1920   0.7573   4.3330   1.2120   2.0500   0.9085 2.283000 1.515000 
1 1 1   21   13   11 f   3.0270   0.7756   3.5380   1.1900   2.5150   0.9956 1.022000 1.551000 
1 1 1   21   13   12 o   1.8870   0.5598   2.2370   0.8709   1.5370   0.7036 0.6999000 1.120000 
1 1 1   21   13   13 o   2.6160   0.5946   3.2610   0.8778   1.9720   0.8023 1.288000 1.189000 
1 1 1   21   13   14 o   3.6550   0.6004   3.0610   0.8142   4.2490   0.8825 -1.188000 1.201000 
1 1 1   21   13   15 o   2.6620   0.6141   3.0960   0.7849   2.2280   0.9447 0.8682000 1.228000 
1 1 1   21   13   16 o   2.1000   0.8104   2.1000   0.8104  ?   ?       ?      ? 
1 1 1   21   13   17 o   1.7680   0.5539   1.6320   0.7254   1.9030   0.8373 -0.2708000 1.108000 
1 1 1   21   13   18 o   2.3360   0.5916   2.7830   0.8473   1.8900   0.8258 0.8936000 1.183000 
1 1 1   21   13   19 o   2.0810   0.5716   1.9970   0.8029   2.1640   0.8138 -0.1665000 1.143000 
1 1 1   21   13   20 f   1.9520   0.5460   2.3260   0.8371   1.5790   0.7012 0.7466000 1.092000 
1 1 1   21   13   21 f   2.3530   0.5541   1.8370   0.7698   2.8690   0.7974 -1.032000 1.108000 
1 1 1   21   13   22 o   1.9870   0.5494   2.1710   0.8012   1.8020   0.7521 0.3689000 1.099000 
1 1 1   21   13   23 o   1.4680   0.4737   1.2310   0.5979   1.7040   0.7349 -0.4736000 0.9474000 
1 1 1   21   13   24 o   1.8940   0.5330   2.2660   0.8115   1.5210   0.6914 0.7452000 1.066000 
1 1 1   21   13   25 o   2.0780   0.5524   2.1990   0.7987   1.9570   0.7632 0.2414000 1.105000 
1 1 1   21   13   26 o   3.2020   0.4946   4.0370   0.5828   2.3660   0.7994 1.671000 0.9893000 
1 1 1   21   13   27 o   2.1610   0.5418   2.3860   0.7776   1.9350   0.7546 0.4515000 1.084000 
1 1 1   21   13   28 o   3.3450   0.4716   4.2800   0.5324   2.4090   0.7787 1.871000 0.9433000 
1 1 1   21   13   29 o   1.9370   0.5354   1.8860   0.7554   1.9870   0.7589 -0.1009000 1.071000 
1 1 1   21   13   30 o   2.3580   0.5150   2.3750   0.7293   2.3410   0.7273 0.3366000E-01 1.030000 
1 1 1   21   13   31 o   1.3460   0.4345   1.4180   0.6348   1.2730   0.5933 0.1449000 0.8689000 
1 1 1   21   13   32 o   1.9720   0.5098   2.1540   0.7397   1.7910   0.7017 0.3636000 1.020000 
1 1 1   21   13   33 o   1.4090   0.4448   1.5130   0.6556   1.3060   0.6013 0.2067000 0.8896000 
1 1 1   21   13   34 o   1.6720   0.4735   2.0290   0.7271   1.3150   0.6067 0.7143000 0.9470000 
1 1 1   21   13   35 o   1.8030   0.4744   2.3960   0.7580   1.2100   0.5707 1.186000 0.9489000 
1 1 1   21   13   36 o   1.4570   0.4503   1.5240   0.6538   1.3890   0.6193 0.1354000 0.9005000 
1 1 1   21   13   37 o   2.0370   0.4679   1.5620   0.6574   2.5120   0.6661 -0.9491000 0.9359000 
1 1 1   21   13   38 o   2.1110   0.5765   1.9160   0.7162   2.3070   0.9036 -0.3907000 1.153000 
1 1 1   21   13   39 o   2.5980   0.6994   2.6740   1.0590   2.5210   0.9142 0.1533000 1.399000 
1 1 1   21   13   40 o   2.0150   0.6253   2.0040   0.9158   2.0260   0.8516 -0.2209000E-01 1.251000 
1 1 1   21   13   41 o   2.5910   0.6116   3.2560   0.8914   1.9250   0.8376 1.331000 1.223000 
1 1 1   21   13   42 o   1.5470   0.4835   1.6520   0.6679   1.4420   0.6992 0.2091000 0.9669000 
1 1 1   21   13   43 o   1.8660   0.5886   1.6080   0.6569   2.1240   0.9769 -0.5162000 1.177000 
1 1 1   21   13   44 o   2.0250   0.6322   1.4070   0.6197   2.6440   1.1020 -1.237000 1.264000 
1 1 1   21   13   45 o   1.6640   0.5083   1.6460   0.6655   1.6820   0.7684 -0.3678000E-01 1.017000 
1 1 1   21   13   46 o   1.8230   0.5405   1.4020   0.6120   2.2440   0.8911 -0.8422000 1.081000 
1 1 1   21   13   47 o   1.6140   0.5083   1.0720   0.5149   2.1550   0.8766 -1.083000 1.017000 
1 1 1   21   13   48 o   1.8810   0.5179   1.9650   0.6640   1.7980   0.7949 0.1670000 1.036000 
1 1 1   21   13   49 o   1.7120   0.5094   1.6880   0.6521   1.7350   0.7826 -0.4697000E-01 1.019000 
1 1 1   21   13   50 o   1.5850   0.4965   1.4610   0.6145   1.7090   0.7801 -0.2488000 0.9930000 
1 1 1   21   13   51 o   1.5980   0.4975   1.1250   0.5280   2.0710   0.8434 -0.9458000 0.9951000 
1 1 1   21   13   52 o   1.8980   0.5778   1.4570   0.6050   2.3390   0.9846 -0.8821000 1.156000 
1 1 1   21   13   53 o   2.5560   0.6446   1.7010   0.6323   3.4110   1.1240 -1.711000 1.289000 
1 1 1   21   13   54 o   1.9720   0.5342   2.1020   0.6291   1.8430   0.8635 0.2593000 1.068000 
1 1 1   21   13   55 o   1.6010   0.4766   1.6590   0.6159   1.5440   0.7275 0.1152000 0.9532000 
1 1 1   21   13   56 o   1.5400   0.4665   1.5820   0.6003   1.4980   0.7142 0.8379000E-01 0.9330000 
1 1 1   21   13   57 o   1.7280   0.4957   1.4210   0.5078   2.0360   0.8515 -0.6148000 0.9914000 
1 1 1   21   13   58 o   2.6900   0.5072   2.6780   0.3590   2.7030   0.9487 -0.2441000E-01 1.014000 
1 1 1   21   13   59 o   1.4240   0.4696   1.0010   0.4428   1.8460   0.8283 -0.8445000 0.9392000 
1 1 1   21   13   60 o   2.5370   0.5285   2.1300   0.4381   2.9440   0.9620 -0.8133000 1.057000 
1 1 1   21   13   61 o   2.0150   0.5551   1.1100   0.4631   2.9200   1.0090 -1.811000 1.110000 
1 1 1   21   13   62 o   2.6400   0.6061   1.4810   0.4847   3.7990   1.1110 -2.318000 1.212000 
1 1 1   21   13   63 o   1.4640   0.4523   1.3110   0.4831   1.6170   0.7649 -0.3061000 0.9047000 
1 1 1   21   15    0 o   1.6520   0.7267   1.6520   0.7267   1.6520   0.7267 0.000000 0.000000 
1 1 1   21   15    1 o   1.5610   0.4952   1.4920   0.6800   1.6290   0.7200 -0.1368000 0.9903000 
1 1 1   21   15    2 o   2.4900   0.5884   2.5390   0.8264   2.4420   0.8379 0.9667000E-01 1.177000 
1 1 1   21   15    3 o   2.3920   0.5922   2.2200   0.8531   2.5640   0.8215 -0.3434000 1.184000 
1 1 1   21   15    4 o   2.2300   0.5493   2.9440   0.8519   1.5160   0.6936 1.429000 1.099000 
1 1 1   21   15    5 o   2.7250   0.5721   2.2700   0.8528   3.1790   0.7629 -0.9095000 1.144000 
1 1 1   21   15    6 o   1.5570   0.5063   1.5960   0.7342   1.5190   0.6974 0.7695000E-01 1.013000 
1 1 1   21   15    7 o   1.9530   0.5842   2.2910   0.9172   1.6150   0.7239 0.6764000 1.168000 
1 1 1   21   15    8 o   2.5510   0.6158   3.1930   0.9437   1.9090   0.7913 1.283000 1.232000 
1 1 1   21   15    9 o   3.3310   0.5632   2.9760   0.8629   3.6850   0.7241 -0.7089000 1.126000 
1 1 1   21   15   10 o   1.9390   0.5498   1.5630   0.7180   2.3150   0.8329 -0.7522000 1.100000 
1 1 1   21   15   11 o   1.9130   0.5805   2.0460   0.8275   1.7800   0.8143 0.2657000 1.161000 
1 1 1   21   15   12 o   1.7020   0.5580   1.4420   0.6957   1.9620   0.8727 -0.5195000 1.116000 
1 1 1   21   15   13 o   2.3590   0.6225   1.8850   0.8021   2.8320   0.9522 -0.9474000 1.245000 
1 1 1   21   15   14 o   2.4830   0.6405   2.5960   0.8643   2.3700   0.9456 0.2263000 1.281000 
1 1 1   21   15   15 o   2.8610   0.6066   3.4630   0.7833   2.2580   0.9265 1.205000 1.213000 
1 1 1   21   15   16 o   1.7550   0.5398   1.8980   0.7988   1.6110   0.7261 0.2869000 1.080000 
1 1 1   21   15   17 o   3.4360   0.6740   3.2220   1.1690   3.6500   0.6704 -0.4286000 1.348000 
1 1 1   21   15   18 o   2.2560   0.6511   3.2840   1.1570   1.2280   0.5983 2.056000 1.302000 
1 1 1   21   15   19 o   1.7540   0.5341   1.6820   0.7434   1.8270   0.7670 -0.1450000 1.068000 
1 1 1   21   15   20 o   1.7590   0.5161   2.2130   0.8195   1.3060   0.6277 0.9071000 1.032000 
1 1 1   21   15   21 o   2.0130   0.5538   2.0600   0.7680   1.9650   0.7980 0.9517000E-01 1.108000 
1 1 1   21   15   22 o   2.4330   0.5996   1.3510   0.6443   3.5150   1.0110 -2.164000 1.199000 
1 1 1   21   15   23 o   1.7340   0.5633   1.2780   0.6183   2.1910   0.9416 -0.9123000 1.127000 
1 1 1   21   15   24 o   1.9110   0.5488   2.1490   0.8070   1.6730   0.7440 0.4763000 1.098000 
1 1 1   21   15   25 o   3.3240   0.5047   4.4460   0.6156   2.2020   0.8000 2.244000 1.009000 
1 1 1   21   15   26 o   1.5370   0.4934   1.7450   0.7603   1.3280   0.6289 0.4171000 0.9867000 
1 1 1   21   15   27 o   2.5010   0.5652   2.0930   0.8278   2.9090   0.7698 -0.8160000 1.130000 
1 1 1   21   15   28 o   1.6860   0.5048   1.7530   0.7242   1.6190   0.7035 0.1341000 1.010000 
1 1 1   21   15   29 o   1.9850   0.5356   2.0030   0.7591   1.9670   0.7558 0.3622000E-01 1.071000 
1 1 1   21   15   30 o   1.9490   0.5244   1.6190   0.6998   2.2800   0.7810 -0.6610000 1.049000 
1 1 1   21   15   31 o   2.4890   0.5421   2.4950   0.7593   2.4840   0.7740 0.1084000E-01 1.084000 
1 1 1   21   15   32 o   1.9010   0.5194   2.1590   0.7647   1.6430   0.7031 0.5164000 1.039000 
1 1 1   21   15   33 o   1.6960   0.4946   1.9180   0.7320   1.4750   0.6655 0.4429000 0.9893000 
1 1 1   21   15   34 o   2.0700   0.5410   2.3590   0.8037   1.7800   0.7245 0.5785000 1.082000 
1 1 1   21   15   35 o   1.8730   0.5150   1.6000   0.7058   2.1470   0.7503 -0.5462000 1.030000 
1 1 1   21   15   36 o   1.9380   0.5116   1.6920   0.6962   2.1830   0.7499 -0.4916000 1.023000 
1 1 1   21   15   37 f   2.5760   0.6252   2.0700   0.7428   3.0820   1.0060 -1.012000 1.250000 
1 1 1   21   15   38 o   1.9470   0.5760   1.6390   0.7143   2.2560   0.9037 -0.6171000 1.152000 
1 1 1   21   15   39 o   2.0870   0.6295   1.8110   0.7059   2.3630   1.0430 -0.5521000 1.259000 
1 1 1   21   15   40 o   1.7810   0.5830   1.3360   0.6122   2.2270   0.9923 -0.8913000 1.166000 
1 1 1   21   15   41 o   1.3800   0.4605   1.3510   0.6164   1.4100   0.6843 -0.5872000E-01 0.9210000 
1 1 1   21   15   42 o   1.7830   0.5172   1.9740   0.7271   1.5920   0.7357 0.3825000 1.034000 
1 1 1   21   15   43 o   2.0710   0.5692   1.7780   0.6954   2.3640   0.9012 -0.5859000 1.138000 
1 1 1   21   15   44 o   2.7690   0.5677   1.9050   0.7049   3.6340   0.8901 -1.729000 1.135000 
1 1 1   21   15   45 o   2.4690   0.6218   1.3720   0.6189   3.5660   1.0790 -2.194000 1.244000 
1 1 1   21   15   46 o   2.4830   0.5495   2.9730   0.5958   1.9930   0.9236 0.9793000 1.099000 
1 1 1   21   15   47 o   3.0970   0.6153   2.0670   0.6970   4.1280   1.0140 -2.061000 1.231000 
1 1 1   21   15   48 o   1.9660   0.5535   1.6400   0.6519   2.2910   0.8948 -0.6511000 1.107000 
1 1 1   21   15   49 o   2.7560   0.5629   2.8290   0.6197   2.6840   0.9399 0.1446000 1.126000 
1 1 1   21   15   50 o   1.8300   0.5348   1.3430   0.6006   2.3160   0.8852 -0.9732000 1.070000 
1 1 1   21   15   51 o   2.7800   0.5648   2.8160   0.6201   2.7440   0.9442 0.7185000E-01 1.130000 
1 1 1   21   15   52 o   1.8080   0.5416   1.4550   0.6195   2.1620   0.8885 -0.7074000 1.083000 
1 1 1   21   15   53 o   3.1100   0.5956   2.4770   0.8867   3.7430   0.7954 -1.266000 1.191000 
1 1 1   21   15   54 o   2.4540   0.6240   2.9040   0.9063   2.0050   0.8579 0.8982000 1.248000 
1 1 1   21   15   55 o   1.7980   0.5671   1.6360   0.7494   1.9600   0.8515 -0.3241000 1.134000 
1 1 1   21   15   56 o   2.4720   0.6654   2.2930   0.9052   2.6520   0.9756 -0.3587000 1.331000 
1 1 1   21   17    0 o   2.3840   0.9376   2.3840   0.9376   2.3840   0.9376 0.000000 0.000000 
1 1 1   21   17    1 o   2.2790   0.6233   2.4000   0.9306   2.1580   0.8296 0.2422000 1.247000 
1 1 1   21   17    2 o   1.8490   0.5624   1.5770   0.7466   2.1220   0.8412 -0.5451000 1.125000 
1 1 1   21   17    3 o   2.0100   0.5590   2.3990   0.8466   1.6220   0.7301 0.7775000 1.118000 
1 1 1   21   17    4 o   1.4010   0.4698   1.4410   0.6783   1.3600   0.6501 0.8075000E-01 0.9395000 
1 1 1   21   17    5 o   2.3520   0.6266   2.5720   0.8442   2.1330   0.9262 0.4382000 1.253000 
1 1 1   21   17    6 o   2.8070   0.6573   2.6950   0.8445   2.9200   1.0080 -0.2250000 1.315000 
1 1 1   21   17    7 o   1.8980   0.5589   2.1210   0.8279   1.6750   0.7510 0.4456000 1.118000 
1 1 1   21   17    8 o   1.9800   0.5613   2.2950   0.8466   1.6650   0.7371 0.6302000 1.123000 
1 1 1   21   17    9 o   2.1650   0.5680   1.7650   0.7657   2.5640   0.8391 -0.7990000 1.136000 
1 1 1   21   17   10 o   1.8910   0.5558   1.8570   0.7779   1.9240   0.7939 -0.6732000E-01 1.112000 
1 1 1   21   17   11 o   3.0170   0.5329   3.9890   0.6946   2.0450   0.8085 1.944000 1.066000 
1 1 1   21   17   12 o   2.0920   0.5846   2.3220   0.8686   1.8620   0.7826 0.4608000 1.169000 
1 1 1   21   17   13 o   2.2010   0.5483   3.0120   0.8767   1.3890   0.6587 1.623000 1.097000 
1 1 1   21   17   14 o   2.1780   0.5912   1.9900   0.8106   2.3660   0.8607 -0.3760000 1.182000 
1 1 1   21   17   15 o   2.0280   0.5751   2.1540   0.8379   1.9010   0.7881 0.2528000 1.150000 
1 1 1   21   17   16 o   2.5300   0.6272   2.9730   0.9572   2.0880   0.8108 0.8851000 1.254000 
1 1 1   21   17   17 o   3.6710   0.5869   4.2780   0.8475   3.0630   0.8121 1.215000 1.174000 
1 1 1   21   17   18 o   1.8940   0.5796   1.8470   0.7769   1.9400   0.8604 -0.9330000E-01 1.159000 
1 1 1   21   17   19 o   2.5280   0.6112   2.8690   0.8152   2.1880   0.9110 0.6816000 1.222000 
1 1 1   21   17   20 o   2.1040   0.5726   2.4060   0.8444   1.8020   0.7735 0.6036000 1.145000 
1 1 1   21   17   21 o   2.1060   0.5633   2.3800   0.8185   1.8330   0.7742 0.5471000 1.127000 
1 1 1   21   17   22 o   2.1160   0.5634   2.4770   0.8332   1.7560   0.7586 0.7207000 1.127000 
1 1 1   21   17   23 f   2.3200   0.5710   2.2240   0.8075   2.4160   0.8075 -0.1913000 1.142000 
1 1 1   21   17   24 o   2.8980   0.5677   3.2340   0.7687   2.5620   0.8355 0.6717000 1.135000 
1 1 1   21   17   25 o   1.6970   0.5162   1.3550   0.6440   2.0390   0.8070 -0.6842000 1.032000 
1 1 1   21   17   26 o   1.9890   0.5800   2.0240   0.8533   1.9530   0.7857 0.7142000E-01 1.160000 
1 1 1   21   17   27 o   2.1190   0.5888   2.1200   0.8542   2.1170   0.8106 0.2748000E-02 1.178000 
1 1 1   21   17   28 o   1.6790   0.5247   1.5490   0.7304   1.8090   0.7536 -0.2602000 1.049000 
1 1 1   21   17   29 o   2.3800   0.5698   2.7810   0.8212   1.9780   0.7902 0.8032000 1.140000 
1 1 1   21   17   30 o   2.4760   0.4909   1.4370   0.6685   3.5140   0.7191 -2.077000 0.9818000 
1 1 1   21   17   31 o   1.4930   0.4777   1.5180   0.6721   1.4680   0.6791 0.5016000E-01 0.9554000 
1 1 1   21   17   32 f   1.7830   0.5651   1.2550   0.5957   2.3110   0.9605 -1.056000 1.130000 
1 1 1   21   17   33 o   2.2680   0.6207   2.2890   0.7546   2.2470   0.9857 0.4227000E-01 1.241000 
1 1 1   21   17   34 o   1.5860   0.6801   1.5860   0.6801  ?   ?       ?      ? 
1 1 1   21   17   35 o   2.5910   0.5320   1.6770   0.6983   3.5050   0.8029 -1.828000 1.064000 
1 1 1   21   17   36 o   1.7890   0.5185   2.0780   0.7320   1.5000   0.7345 0.5780000 1.037000 
1 1 1   21   17   37 o   2.1540   0.6184   1.9610   0.7263   2.3470   1.0010 -0.3857000 1.237000 
1 1 1   21   17   38 o   1.8950   0.5915   1.1180   0.5439   2.6720   1.0510 -1.553000 1.183000 
1 1 1   21   17   39 o   2.1180   0.5840   2.2490   0.7454   1.9880   0.8993 0.2604000 1.168000 
1 1 1   21   17   40 o   2.3590   0.6303   1.4400   0.6577   3.2790   1.0760 -1.838000 1.261000 
1 1 1   21   17   41 o   2.0300   0.6155   1.8620   0.7456   2.1990   0.9796 -0.3372000 1.231000 
1 1 1   21   17   42 o   1.9760   0.5823   1.9560   0.7149   1.9970   0.9194 -0.4120000E-01 1.165000 
1 1 1   21   17   43 o   2.6340   0.6565   2.1380   0.7286   3.1310   1.0920 -0.9934000 1.313000 
1 1 1   21   17   44 f   2.4030   0.6326   2.1600   0.7063   2.6450   1.0500 -0.4845000 1.265000 
1 1 1   21   17   45 o   2.0800   0.5664   1.9380   0.7128   2.2220   0.8805 -0.2841000 1.133000 
1 1 1   21   17   46 o   1.3970   0.4678   1.2480   0.5811   1.5460   0.7334 -0.2978000 0.9357000 
1 1 1   21   17   47 o   2.3580   0.5921   2.1180   0.7333   2.5980   0.9299 -0.4804000 1.184000 
1 1 1   21   19    0 o   1.3050   0.6279   1.3050   0.6279   1.3050   0.6279 0.000000 0.000000 
1 1 1   21   19    1 o   1.9130   0.5969   2.0770   0.9130   1.7480   0.7691 0.3295000 1.194000 
1 1 1   21   19    2 o   2.9710   0.6742   2.8020   1.0660   3.1390   0.8260 -0.3370000 1.348000 
1 1 1   21   19    3 o   1.7000   0.5461   1.5450   0.7536   1.8550   0.7907 -0.3108000 1.092000 
1 1 1   21   19    4 o   1.8860   0.5564   1.9040   0.7896   1.8680   0.7841 0.3532000E-01 1.113000 
1 1 1   21   19    5 o   1.8390   0.5557   1.6400   0.7404   2.0380   0.8288 -0.3984000 1.111000 
1 1 1   21   19    6 o   2.2090   0.5954   2.0710   0.8216   2.3470   0.8620 -0.2760000 1.191000 
1 1 1   21   19    7 o   2.0220   0.6221   1.5590   0.7182   2.4860   1.0160 -0.9263000 1.244000 
1 1 1   21   19    8 o   2.2820   0.6079   2.5880   0.8324   1.9770   0.8861 0.6114000 1.216000 
1 1 1   21   19    9 o   3.7140   0.6176   3.9490   0.6866   3.4790   1.0270 0.4702000 1.235000 
1 1 1   21   19   10 o   2.1990   0.5457   1.4440   0.6792   2.9540   0.8543 -1.510000 1.091000 
1 1 1   21   19   11 o   2.4950   0.5947   2.5720   0.8242   2.4190   0.8576 0.1537000 1.189000 
1 1 1   21   19   12 o   1.7340   0.5291   2.0240   0.8108   1.4450   0.6800 0.5787000 1.058000 
1 1 1   21   19   13 o   1.5410   0.5000   1.4710   0.6858   1.6110   0.7276 -0.1404000 0.9999000 
1 1 1   21   19   14 o   1.6430   0.5130   1.8480   0.7711   1.4380   0.6767 0.4098000 1.026000 
1 1 1   21   19   15 o   2.0670   0.5744   1.7520   0.7621   2.3820   0.8595 -0.6303000 1.149000 
1 1 1   21   19   16 o   1.8200   0.5445   2.0120   0.8003   1.6280   0.7387 0.3841000 1.089000 
1 1 1   21   19   17 o   1.5870   0.5059   1.6740   0.7354   1.5000   0.6948 0.1740000 1.012000 
1 1 1   21   19   18 o   1.5240   0.4869   1.8630   0.7763   1.1860   0.5878 0.6776000 0.9737000 
1 1 1   21   19   19 o   2.0300   0.5497   1.4930   0.6903   2.5680   0.8557 -1.075000 1.099000 
1 1 1   21   19   20 o   2.4460   0.5898   2.0130   0.8433   2.8790   0.8248 -0.8656000 1.180000 
1 1 1   21   19   21 o   1.9860   0.5754   2.2340   0.8708   1.7380   0.7524 0.4958000 1.151000 
1 1 1   21   19   22 o   1.5970   0.5111   1.5660   0.7082   1.6270   0.7370 -0.6048000E-01 1.022000 
1 1 1   21   19   23 o   1.8760   0.5763   1.6090   0.7119   2.1430   0.9063 -0.5340000 1.153000 
1 1 1   21   19   24 o   1.5930   0.5106   1.4610   0.6815   1.7250   0.7607 -0.2646000 1.021000 
1 1 1   21   19   25 o   1.4990   0.4838   1.2940   0.6076   1.7040   0.7532 -0.4102000 0.9677000 
1 1 1   21   19   26 o   2.3970   0.5677   2.3620   0.7586   2.4310   0.8448 -0.6863000E-01 1.135000 
1 1 1   21   19   27 o   1.5590   0.4894   1.6510   0.6996   1.4660   0.6845 0.1845000 0.9787000 
1 1 1   21   19   28 o   2.1320   0.5877   2.1370   0.7747   2.1270   0.8839 0.9938000E-02 1.175000 
1 1 1   21   19   29 o   2.0630   0.5127   2.6240   0.7309   1.5010   0.7192 1.123000 1.025000 
1 1 1   21   19   30 o   1.4810   0.4735   1.4360   0.6406   1.5270   0.6976 -0.9081000E-01 0.9470000 
1 1 1   21   19   31 o   1.7590   0.5167   1.8650   0.7321   1.6520   0.7293 0.2123000 1.033000 
1 1 1   21   19   32 o   1.5520   0.4895   1.2030   0.5771   1.9020   0.7909 -0.6992000 0.9790000 
1 1 1   21   19   33 o   1.7730   0.5243   1.5210   0.6683   2.0250   0.8081 -0.5034000 1.049000 
1 1 1   21   19   34 o   2.0390   0.5447   1.6030   0.6927   2.4760   0.8409 -0.8732000 1.089000 
1 1 1   21   21    0 o   1.8550   0.7988   1.8550   0.7988   1.8550   0.7988 0.000000 0.000000 
1 1 1   21   21    1 o   2.5330   0.5385   1.5650   0.7269   3.5010   0.7946 -1.936000 1.077000 
1 1 1   21   21    2 o   1.6700   0.5649   1.6400   0.7900   1.7010   0.8077 -0.6187000E-01 1.130000 
1 1 1   21   21    3 o   2.9830   0.7528   3.2720   1.0740   2.6940   1.0550 0.5778000 1.506000 
1 1 1   21   21    4 o   2.9460   0.7447   3.6170   1.1330   2.2750   0.9662 1.342000 1.489000 
1 1 1   21   21    5 o   2.2840   0.7130   2.1120   0.9703   2.4560   1.0450 -0.3442000 1.426000 
1 1 1   22    0    0 o   1.7900   0.7815   1.7900   0.7815   1.7900   0.7815 0.000000 0.000000 
1 1 1   22    0    1 o   1.5690   0.6766   1.5690   0.6766   1.5690   0.6766 0.000000 0.000000 
1 1 1   22    0    2 o   2.3840   0.7406   2.3840   0.7406   2.3840   0.7406 0.000000 0.000000 
1 1 1   22    0    3 f   1.4950   0.6604   1.4950   0.6604   1.4950   0.6604 0.000000 0.000000 
1 1 1   22    0    4 o   1.7490   0.7071   1.7490   0.7071   1.7490   0.7071 0.000000 0.000000 
1 1 1   22    0    5 o   3.5550   0.5788   3.5550   0.5788   3.5550   0.5788 0.000000 0.000000 
1 1 1   22    0    6 o   1.8020   0.7229   1.8020   0.7229   1.8020   0.7229 0.000000 0.000000 
1 1 1   22    0    7 o   1.5780   0.6657   1.5780   0.6657   1.5780   0.6657 0.000000 0.000000 
1 1 1   22    0    8 o   1.6220   0.6784   1.6220   0.6784   1.6220   0.6784 0.000000 0.000000 
1 1 1   22    0    9 o   2.0150   0.8132   2.0150   0.8132   2.0150   0.8132 0.000000 0.000000 
1 1 1   22    0   10 o   2.0550   0.8210   2.0550   0.8210   2.0550   0.8210 0.000000 0.000000 
1 1 1   22    0   11 o   5.0310   0.5396   5.0310   0.5396   5.0310   0.5396 0.000000 0.000000 
1 1 1   22    0   12 o   2.3760   0.8527   2.3760   0.8527   2.3760   0.8527 0.000000 0.000000 
1 1 1   22    0   13 o   3.0360   0.6666   3.0360   0.6666   3.0360   0.6666 0.000000 0.000000 
1 1 1   22    0   14 o   3.3900   0.6163   3.3900   0.6163   3.3900   0.6163 0.000000 0.000000 
1 1 1   22    0   15 o   1.7040   0.7037   1.7040   0.7037   1.7040   0.7037 0.000000 0.000000 
1 1 1   22    0   16 o   1.3120   0.6104   1.3120   0.6104   1.3120   0.6104 0.000000 0.000000 
1 1 1   22    0   17 o   1.8920   0.7772   1.8920   0.7772   1.8920   0.7772 0.000000 0.000000 
1 1 1   22    0   18 o   2.1710   0.8189   2.1710   0.8189   2.1710   0.8189 0.000000 0.000000 
1 1 1   22    0   19 o   1.4200   0.6670   1.4200   0.6670   1.4200   0.6670 0.000000 0.000000 
1 1 1   22    0   20 o   1.8090   0.7190   1.8090   0.7190   1.8090   0.7190 0.000000 0.000000 
1 1 1   22    0   21 o   1.7490   0.7110   1.7490   0.7110   1.7490   0.7110 0.000000 0.000000 
1 1 1   22    0   22 o   5.2810   0.4433   5.2810   0.4433   5.2810   0.4433 0.000000 0.000000 
1 1 1   22    0   23 o   2.1800   0.7811   2.1800   0.7811   2.1800   0.7811 0.000000 0.000000 
1 1 1   22    0   24 o   2.3100   0.7334   2.3100   0.7334   2.3100   0.7334 0.000000 0.000000 
1 1 1   22    0   25 o   1.3860   0.6302   1.3860   0.6302   1.3860   0.6302 0.000000 0.000000 
1 1 1   22    0   26 o   3.8870   0.4998   3.8870   0.4998   3.8870   0.4998 0.000000 0.000000 
1 1 1   22    0   27 o   1.3900   0.6280   1.3900   0.6280   1.3900   0.6280 0.000000 0.000000 
1 1 1   22    0   28 o   1.8810   0.7042   1.8810   0.7042   1.8810   0.7042 0.000000 0.000000 
1 1 1   22    0   29 o   1.5990   0.6698   1.5990   0.6698   1.5990   0.6698 0.000000 0.000000 
1 1 1   22    0   30 o   5.0180   0.3812   5.0180   0.3812   5.0180   0.3812 0.000000 0.000000 
1 1 1   22    0   31 o   1.5990   0.6636   1.5990   0.6636   1.5990   0.6636 0.000000 0.000000 
1 1 1   22    0   32 o   5.7290   0.3523   5.7290   0.3523   5.7290   0.3523 0.000000 0.000000 
1 1 1   22    0   33 o   1.8460   0.7045   1.8460   0.7045   1.8460   0.7045 0.000000 0.000000 
1 1 1   22    0   34 o   3.6190   0.5133   3.6190   0.5133   3.6190   0.5133 0.000000 0.000000 
1 1 1   22    0   35 o   1.2810   0.5923   1.2810   0.5923   1.2810   0.5923 0.000000 0.000000 
1 1 1   22    0   36 o   1.9590   0.7017   1.9590   0.7017   1.9590   0.7017 0.000000 0.000000 
1 1 1   22    0   37 o   3.7190   0.4929   3.7190   0.4929   3.7190   0.4929 0.000000 0.000000 
1 1 1   22    0   38 o   1.2570   0.5834   1.2570   0.5834   1.2570   0.5834 0.000000 0.000000 
1 1 1   22    0   39 o   1.7250   0.6921   1.7250   0.6921   1.7250   0.6921 0.000000 0.000000 
1 1 1   22    0   40 o   1.2310   0.5497   1.2310   0.5497   1.2310   0.5497 0.000000 0.000000 
1 1 1   22    0   41 o   1.4600   0.5967   1.4600   0.5967   1.4600   0.5967 0.000000 0.000000 
1 1 1   22    0   42 o   1.2810   0.5616   1.2810   0.5616   1.2810   0.5616 0.000000 0.000000 
1 1 1   22    0   43 o   2.3210   0.5893   2.3210   0.5893   2.3210   0.5893 0.000000 0.000000 
1 1 1   22    0   44 f   1.3270   0.5787   1.3270   0.5787   1.3270   0.5787 0.000000 0.000000 
1 1 1   22    0   45 o   1.3410   0.6117   1.3410   0.6117   1.3410   0.6117 0.000000 0.000000 
1 1 1   22    0   46 o   2.2460   0.7282   2.2460   0.7282   2.2460   0.7282 0.000000 0.000000 
1 1 1   22    0   47 o   1.6030   0.6560   1.6030   0.6560   1.6030   0.6560 0.000000 0.000000 
1 1 1   22    0   48 o   1.7000   0.6730   1.7000   0.6730   1.7000   0.6730 0.000000 0.000000 
1 1 1   22    0   49 o   1.6690   0.6751   1.6690   0.6751   1.6690   0.6751 0.000000 0.000000 
1 1 1   22    0   50 o   2.9570   0.6356   2.9570   0.6356   2.9570   0.6356 0.000000 0.000000 
1 1 1   22    0   51 o   1.9930   0.6849   1.9930   0.6849   1.9930   0.6849 0.000000 0.000000 
1 1 1   22    0   52 o   1.7480   0.6680   1.7480   0.6680   1.7480   0.6680 0.000000 0.000000 
1 1 1   22    0   53 o   1.5020   0.6311   1.5020   0.6311   1.5020   0.6311 0.000000 0.000000 
1 1 1   22    0   54 o   1.3170   0.5980   1.3170   0.5980   1.3170   0.5980 0.000000 0.000000 
1 1 1   22    0   55 o   1.2120   0.5740   1.2120   0.5740   1.2120   0.5740 0.000000 0.000000 
1 1 1   22    0   56 o   1.7430   0.6720   1.7430   0.6720   1.7430   0.6720 0.000000 0.000000 
1 1 1   22    0   57 o   1.3240   0.5873   1.3240   0.5873   1.3240   0.5873 0.000000 0.000000 
1 1 1   22    0   58 o   1.1800   0.5455   1.1800   0.5455   1.1800   0.5455 0.000000 0.000000 
1 1 1   22    0   59 o   1.9650   0.6797   1.9650   0.6797   1.9650   0.6797 0.000000 0.000000 
1 1 1   22    0   60 o   1.6570   0.6539   1.6570   0.6539   1.6570   0.6539 0.000000 0.000000 
1 1 1   22    0   61 o   2.7060   0.6305   2.7060   0.6305   2.7060   0.6305 0.000000 0.000000 
1 1 1   22    0   62 o   1.6390   0.6607   1.6390   0.6607   1.6390   0.6607 0.000000 0.000000 
1 1 1   22    0   63 o   1.2770   0.5811   1.2770   0.5811   1.2770   0.5811 0.000000 0.000000 
1 1 1   22    0   64 o   1.4280   0.6198   1.4280   0.6198   1.4280   0.6198 0.000000 0.000000 
1 1 1   22    0   65 o   2.0270   0.6866   2.0270   0.6866   2.0270   0.6866 0.000000 0.000000 
1 1 1   22    0   66 o   1.2900   0.5791   1.2900   0.5791   1.2900   0.5791 0.000000 0.000000 
1 1 1   22    0   67 o   1.8640   0.6761   1.8640   0.6761   1.8640   0.6761 0.000000 0.000000 
1 1 1   22    0   68 o   1.3010   0.5871   1.3010   0.5871   1.3010   0.5871 0.000000 0.000000 
1 1 1   22    0   69 o   1.7830   0.6690   1.7830   0.6690   1.7830   0.6690 0.000000 0.000000 
1 1 1   22    0   70 f   1.7500   0.6674   1.7500   0.6674   1.7500   0.6674 0.000000 0.000000 
1 1 1   22    0   71 o   1.6640   0.6606   1.6640   0.6606   1.6640   0.6606 0.000000 0.000000 
1 1 1   22    0   72 o   1.3380   0.6010   1.3380   0.6010   1.3380   0.6010 0.000000 0.000000 
1 1 1   22    0   73 o   2.0670   0.6805   2.0670   0.6805   2.0670   0.6805 0.000000 0.000000 
1 1 1   22    0   74 o   1.9690   0.6984   1.9690   0.6984   1.9690   0.6984 0.000000 0.000000 
1 1 1   22    0   75 o   1.2930   0.5887   1.2930   0.5887   1.2930   0.5887 0.000000 0.000000 
1 1 1   22    2    0 o   2.0550   0.7303   2.0550   0.7303   2.0550   0.7303 0.000000 0.000000 
1 1 1   22    2    1 o   2.7400   0.4902   2.8020   0.6901   2.6780   0.6964 0.1239000 0.9804000 
1 1 1   22    2    2 o   2.6600   0.4920   3.3570   0.6724   1.9630   0.7183 1.393000 0.9839000 
1 1 1   22    2    3 o   3.0380   0.4761   3.8440   0.5978   2.2310   0.7413 1.613000 0.9523000 
1 1 1   22    2    4 o   1.4590   0.4614   1.6020   0.6979   1.3150   0.6036 0.2869000 0.9227000 
1 1 1   22    2    5 o   1.9120   0.5370   1.4590   0.6471   2.3650   0.8571 -0.9063000 1.074000 
1 1 1   22    2    6 o   1.8290   0.5414   1.9580   0.7701   1.7010   0.7611 0.2572000 1.083000 
1 1 1   22    2    7 o   1.2320   0.4250   1.1810   0.5732   1.2830   0.6278 -0.1022000 0.8501000 
1 1 1   22    2    8 o   2.9020   0.5675   2.8790   0.7659   2.9250   0.8375 -0.4538000E-01 1.135000 
1 1 1   22    2    9 o   1.3480   0.4410   1.3340   0.6275   1.3610   0.6200 -0.2659000E-01 0.8821000 
1 1 1   22    2   10 o   2.7870   0.5168   2.9350   0.7568   2.6400   0.7040 0.2954000 1.034000 
1 1 1   22    2   11 o   2.2250   0.5434   2.3660   0.8069   2.0850   0.7282 0.2818000 1.087000 
1 1 1   22    2   12 o   1.3510   0.4502   1.2940   0.6393   1.4070   0.6341 -0.1133000 0.9005000 
1 1 1   22    2   13 o   3.0130   0.5724   2.8360   0.9677   3.1910   0.6115 -0.3545000 1.145000 
1 1 1   22    2   14 o   2.5810   0.5530   2.8450   0.7685   2.3170   0.7953 0.5280000 1.106000 
1 1 1   22    2   15 o   3.1550   0.5156   2.4680   0.8204   3.8430   0.6248 -1.375000 1.031000 
1 1 1   22    2   16 o   2.3430   0.5975   3.1740   0.9822   1.5110   0.6809 1.663000 1.195000 
1 1 1   22    2   17 o   2.0570   0.5738   2.0790   0.8841   2.0360   0.7317 0.4271000E-01 1.148000 
1 1 1   22    2   18 o   1.7150   0.5244   1.6760   0.7882   1.7530   0.6919 -0.7677000E-01 1.049000 
1 1 1   22    2   19 o   2.0660   0.5727   2.9290   0.9891   1.2030   0.5774 1.726000 1.145000 
1 1 1   22    2   20 o   1.4700   0.4941   1.9080   0.8498   1.0320   0.5045 0.8753000 0.9883000 
1 1 1   22    2   21 o   1.8820   0.5197   2.2310   0.8088   1.5330   0.6529 0.6980000 1.039000 
1 1 1   22    2   22 o   1.9960   0.5159   1.9920   0.7603   1.9990   0.6974 -0.6761000E-02 1.032000 
1 1 1   22    2   23 o   1.5720   0.4791   1.5640   0.6922   1.5800   0.6626 -0.1606000E-01 0.9582000 
1 1 1   22    2   24 o   1.6640   0.4892   1.9540   0.7560   1.3750   0.6209 0.5791000 0.9783000 
1 1 1   22    2   25 o   1.5760   0.4741   1.4530   0.6640   1.7000   0.6770 -0.2468000 0.9483000 
1 1 1   22    2   26 f   2.7390   0.4703   2.2390   0.7825   3.2390   0.5220 -0.9996000 0.9406000 
1 1 1   22    2   27 o   1.7760   0.4987   2.0600   0.7769   1.4920   0.6256 0.5681000 0.9975000 
1 1 1   22    2   28 o   6.1160   0.2432   5.9860   0.3966   6.2470   0.2815 -0.2613000 0.4863000 
1 1 1   22    2   29 o   2.1980   0.5138   2.6400   0.7903   1.7570   0.6568 0.8834000 1.028000 
1 1 1   22    2   30 o   6.1110   0.2372   6.7330   0.3627   5.4890   0.3058 1.244000 0.4744000 
1 1 1   22    2   31 o   2.1230   0.5123   2.3680   0.7867   1.8770   0.6563 0.4907000 1.025000 
1 1 1   22    2   32 o   1.6080   0.4748   1.6400   0.7146   1.5760   0.6255 0.6368000E-01 0.9497000 
1 1 1   22    2   33 o   2.0140   0.4774   2.6880   0.7555   1.3400   0.5837 1.348000 0.9547000 
1 1 1   22    2   34 o   1.8670   0.5611   1.4720   0.7047   2.2620   0.8734 -0.7900000 1.122000 
1 1 1   22    2   35 o   2.2070   0.6213   2.1590   0.8941   2.2540   0.8630 -0.9466000E-01 1.243000 
1 1 1   22    2   36 o   1.9980   0.5857   2.4070   0.9117   1.5880   0.7355 0.8198000 1.171000 
1 1 1   22    2   37 o   3.5300   0.4924   3.7460   0.8879   3.3150   0.4260 0.4317000 0.9848000 
1 1 1   22    2   38 o   1.9260   0.4696   2.4510   0.7381   1.4010   0.5807 1.050000 0.9392000 
1 1 1   22    2   39 o   3.8610   0.3000   4.0740   0.5174   3.6470   0.3038 0.4276000 0.5999000 
1 1 1   22    2   40 o   1.5880   0.4249   1.4410   0.6525   1.7350   0.5443 -0.2945000 0.8497000 
1 1 1   22    2   41 o   1.7720   0.4484   1.7880   0.7226   1.7550   0.5313 0.3357000E-01 0.8969000 
1 1 1   22    2   42 o   2.0600   0.4604   2.5400   0.7536   1.5790   0.5291 0.9610000 0.9208000 
1 1 1   22    2   43 o   1.6190   0.4463   1.9720   0.7370   1.2670   0.5036 0.7049000 0.8927000 
1 1 1   22    2   44 o   1.5360   0.4380   2.0060   0.7439   1.0650   0.4627 0.9417000 0.8761000 
1 1 1   22    2   45 o   1.9660   0.4427   1.9280   0.7612   2.0050   0.4524 -0.7624000E-01 0.8855000 
1 1 1   22    2   46 o   1.7340   0.4635   2.2010   0.7905   1.2670   0.4842 0.9346000 0.9270000 
1 1 1   22    2   47 o   1.7160   0.3955   1.4570   0.6602   1.9740   0.4358 -0.5171000 0.7910000 
1 1 1   22    2   48 f   1.3140   0.4073   1.5110   0.6764   1.1180   0.4539 0.3929000 0.8146000 
1 1 1   22    2   49 o   2.5380   0.4094   2.0760   0.7700   3.0000   0.2784 -0.9241000 0.8188000 
1 1 1   22    2   50 o   1.7540   0.4348   2.2400   0.7385   1.2680   0.4593 0.9722000 0.8697000 
1 1 1   22    2   51 o   2.3540   0.3920   2.5260   0.7145   2.1820   0.3229 0.3432000 0.7840000 
1 1 1   22    2   52 o   1.8360   0.4171   1.8740   0.7297   1.7970   0.4043 0.7689000E-01 0.8342000 
1 1 1   22    2   53 o   2.4270   0.5568   1.5150   0.6603   3.3390   0.8966 -1.824000 1.114000 
1 1 1   22    2   54 o   2.3160   0.5838   2.3860   0.7510   2.2450   0.8940 0.1404000 1.168000 
1 1 1   22    2   55 f   2.0580   0.5692   2.0020   0.7319   2.1150   0.8720 -0.1133000 1.138000 
1 1 1   22    2   56 o   2.1830   0.5602   1.4100   0.6334   2.9550   0.9242 -1.544000 1.120000 
1 1 1   22    2   57 f   1.6530   0.5248   1.4020   0.6320   1.9040   0.8380 -0.5020000 1.050000 
1 1 1   22    2   58 o   1.9290   0.5573   1.8140   0.7072   2.0450   0.8616 -0.2316000 1.115000 
1 1 1   22    2   59 o   2.4430   0.5682   1.6720   0.6906   3.2140   0.9025 -1.542000 1.136000 
1 1 1   22    2   60 o   1.6090   0.5143   1.4030   0.6320   1.8150   0.8115 -0.4112000 1.029000 
1 1 1   22    2   61 o   1.7210   0.5319   1.4530   0.6448   1.9890   0.8461 -0.5361000 1.064000 
1 1 1   22    2   62 f   1.6310   0.5094   1.6270   0.6766   1.6350   0.7616 -0.7901000E-02 1.019000 
1 1 1   22    2   63 o   1.7350   0.5293   1.6740   0.6850   1.7960   0.8070 -0.1219000 1.059000 
1 1 1   22    2   64 o   2.2620   0.5830   2.1750   0.7299   2.3490   0.9092 -0.1744000 1.166000 
1 1 1   22    2   65 o   2.0760   0.5395   2.3450   0.7096   1.8060   0.8127 0.5396000 1.079000 
1 1 1   22    2   66 o   2.5480   0.5990   2.3550   0.7201   2.7410   0.9574 -0.3859000 1.198000 
1 1 1   22    2   67 f   1.8430   0.5361   1.8520   0.7027   1.8350   0.8097 0.1776000E-01 1.072000 
1 1 1   22    2   68 o   1.6880   0.5297   1.4880   0.6471   1.8880   0.8389 -0.3992000 1.059000 
1 1 1   22    2   69 o   2.2210   0.6511   1.7360   0.6936   2.7060   1.1020 -0.9697000 1.302000 
1 1 1   22    2   70 o   1.6920   0.4335   1.7590   0.7149   1.6250   0.4904 0.1345000 0.8669000 
1 1 1   22    2   71 o   1.6470   0.4506   2.1270   0.7656   1.1660   0.4753 0.9612000 0.9011000 
1 1 1   22    2   72 o   1.3530   0.4037   1.3990   0.6313   1.3080   0.5034 0.9002000E-01 0.8074000 
1 1 1   22    2   73 o   1.4480   0.4027   1.3050   0.6122   1.5910   0.5233 -0.2857000 0.8054000 
1 1 1   22    2   74 o   1.0980   0.3635   1.1510   0.5570   1.0440   0.4671 0.1066000 0.7270000 
1 1 1   22    2   75 o   2.3630   0.4433   2.5710   0.7213   2.1550   0.5155 0.4163000 0.8865000 
1 1 1   22    4    0 f   2.4240   0.8088   2.4240   0.8088   2.4240   0.8088 0.000000 0.000000 
1 1 1   22    4    1 o   2.1740   0.5786   2.0940   0.8077   2.2540   0.8286 -0.1596000 1.157000 
1 1 1   22    4    2 o   1.8160   0.5341   2.0570   0.7782   1.5750   0.7319 0.4822000 1.068000 
1 1 1   22    4    3 o   1.5730   0.4837   1.5230   0.6713   1.6230   0.6966 -0.1002000 0.9674000 
1 1 1   22    4    4 o   1.6480   0.4942   1.7290   0.7187   1.5670   0.6785 0.1618000 0.9884000 
1 1 1   22    4    5 o   1.6220   0.5132   1.5200   0.6785   1.7230   0.7700 -0.2030000 1.026000 
1 1 1   22    4    6 o   2.5490   0.5793   2.3640   0.7561   2.7340   0.8779 -0.3709000 1.159000 
1 1 1   22    4    7 f   1.8860   0.4767   2.5020   0.7398   1.2700   0.6015 1.232000 0.9534000 
1 1 1   22    4    8 o   2.6250   0.5111   2.5100   0.7293   2.7400   0.7162 -0.2298000 1.022000 
1 1 1   22    4    9 o   2.7780   0.4880   2.0870   0.7491   3.4690   0.6258 -1.382000 0.9761000 
1 1 1   22    4   10 o   1.8230   0.5267   1.8080   0.7294   1.8370   0.7599 -0.2907000E-01 1.053000 
1 1 1   22    4   11 o   3.1530   0.4947   2.6190   0.7421   3.6880   0.6543 -1.070000 0.9894000 
1 1 1   22    4   12 o   2.3480   0.5539   2.3910   0.7536   2.3040   0.8120 0.8659000E-01 1.108000 
1 1 1   22    4   13 o   2.7000   0.4571   1.6850   0.7127   3.7140   0.5725 -2.029000 0.9142000 
1 1 1   22    4   14 o   1.9330   0.5218   2.0240   0.7474   1.8430   0.7285 0.1810000 1.044000 
1 1 1   22    4   15 o   1.6900   0.5077   1.6280   0.7287   1.7510   0.7072 -0.1233000 1.015000 
1 1 1   22    4   16 o   1.9400   0.5311   2.2630   0.8137   1.6180   0.6828 0.6449000 1.062000 
1 1 1   22    4   17 o   1.7040   0.5152   1.7780   0.7738   1.6300   0.6804 0.1481000 1.030000 
1 1 1   22    4   18 o   1.9660   0.5411   1.9910   0.8076   1.9420   0.7205 0.4869000E-01 1.082000 
1 1 1   22    4   19 o   2.1390   0.5463   2.6010   0.8530   1.6770   0.6827 0.9244000 1.093000 
1 1 1   22    4   20 o   1.7060   0.6860  ?   ?    1.7060   0.6860      ?      ? 
1 1 1   22    4   21 o   1.8920   0.7041  ?   ?    1.8920   0.7041      ?      ? 
1 1 1   22    4   22 o   1.9480   0.5856   2.3830   0.9775   1.5130   0.6450 0.8697000 1.171000 
1 1 1   22    4   23 o   3.6120   0.5641   3.9000   0.9915   3.3230   0.5382 0.5773000 1.128000 
1 1 1   22    4   24 o   2.1370   0.6127   2.5930   1.0140   1.6820   0.6885 0.9107000 1.225000 
1 1 1   22    4   25 o   3.8540   0.5485   4.1260   0.9486   3.5810   0.5510 0.5447000 1.097000 
1 1 1   22    4   26 o   2.7110   0.5894   2.8180   0.9852   2.6040   0.6473 0.2138000 1.179000 
1 1 1   22    4   27 o   2.2640   0.5657   2.1410   0.9094   2.3860   0.6731 -0.2447000 1.131000 
1 1 1   22    4   28 o   2.6240   0.6053   3.6790   1.0260   1.5680   0.6430 2.111000 1.211000 
1 1 1   22    4   29 o   3.3590   0.6813   3.7880   1.0350   2.9300   0.8860 0.8579000 1.363000 
1 1 1   22    4   30 o   2.5920   0.6030   1.9140   0.8834   3.2700   0.8211 -1.356000 1.206000 
1 1 1   22    4   31 o   1.6790   0.5453   2.1050   0.9302   1.2530   0.5692 0.8519000 1.091000 
1 1 1   22    4   32 o   2.8930   0.6144   3.6500   1.0490   2.1350   0.6405 1.514000 1.229000 
1 1 1   22    4   33 o   1.6750   0.5347   2.0870   0.9084   1.2630   0.5644 0.8244000 1.069000 
1 1 1   22    4   34 o   2.5650   0.5905   3.5170   1.0010   1.6120   0.6272 1.905000 1.181000 
1 1 1   22    4   35 o   1.9200   0.5297   2.0050   0.8483   1.8350   0.6346 0.1698000 1.059000 
1 1 1   22    4   36 o   1.6700   0.5075   1.7690   0.8046   1.5720   0.6186 0.1964000 1.015000 
1 1 1   22    4   37 f   2.1870   0.4917   2.4630   0.7618   1.9110   0.6220 0.5526000 0.9835000 
1 1 1   22    4   38 o   1.7270   0.4674   2.3640   0.7843   1.0900   0.5087 1.274000 0.9349000 
1 1 1   22    4   39 o   2.0780   0.4929   2.4750   0.7734   1.6800   0.6113 0.7943000 0.9858000 
1 1 1   22    4   40 o   1.8080   0.4695   2.1620   0.7885   1.4550   0.5099 0.7071000 0.9390000 
1 1 1   22    4   41 o   2.0430   0.4628   2.5330   0.7920   1.5530   0.4791 0.9801000 0.9256000 
1 1 1   22    4   42 o   2.2570   0.5898   1.8940   0.7559   2.6210   0.9056 -0.7267000 1.180000 
1 1 1   22    4   43 o   1.9140   0.5596   1.8550   0.7477   1.9720   0.8327 -0.1169000 1.119000 
1 1 1   22    4   44 o   2.6880   0.5622   1.9560   0.7576   3.4200   0.8310 -1.464000 1.124000 
1 1 1   22    4   45 o   2.2090   0.5968   1.7750   0.7801   2.6430   0.9034 -0.8674000 1.194000 
1 1 1   22    4   46 o   2.1350   0.5827   2.5250   0.8680   1.7460   0.7776 0.7786000 1.165000 
1 1 1   22    4   47 o   1.9920   0.5700   1.8270   0.7457   2.1580   0.8623 -0.3310000 1.140000 
1 1 1   22    4   48 o   1.4020   0.4718   1.1390   0.5551   1.6660   0.7632 -0.5275000 0.9437000 
1 1 1   22    4   49 o   1.5000   0.4922   1.2070   0.5772   1.7930   0.7974 -0.5853000 0.9844000 
1 1 1   22    4   50 o   1.8590   0.5728   1.7300   0.7156   1.9870   0.8946 -0.2563000 1.146000 
1 1 1   22    4   51 o   2.3370   0.6384   1.5150   0.6789   3.1600   1.0810 -1.645000 1.277000 
1 1 1   22    4   52 o   2.2940   0.5664   1.5450   0.6862   3.0440   0.9013 -1.499000 1.133000 
1 1 1   22    4   53 o   2.1090   0.5707   1.6030   0.6889   2.6140   0.9102 -1.010000 1.141000 
1 1 1   22    4   54 o   2.0210   0.5666   1.8200   0.7301   2.2220   0.8666 -0.4022000 1.133000 
1 1 1   22    4   55 o   2.7600   0.5828   2.2960   0.7760   3.2240   0.8697 -0.9273000 1.166000 
1 1 1   22    4   56 o   2.2350   0.5894   2.2650   0.7927   2.2050   0.8724 0.5913000E-01 1.179000 
1 1 1   22    4   57 o   2.2070   0.5560   1.5440   0.6787   2.8690   0.8809 -1.324000 1.112000 
1 1 1   22    4   58 o   1.5940   0.5137   1.4540   0.6552   1.7330   0.7913 -0.2789000 1.027000 
1 1 1   22    4   59 o   1.9150   0.5643   1.5690   0.6947   2.2600   0.8896 -0.6908000 1.129000 
1 1 1   22    4   60 o   1.6160   0.5103   1.2390   0.5880   1.9930   0.8342 -0.7539000 1.021000 
1 1 1   22    4   61 o   2.4210   0.5916   2.3410   0.7631   2.5010   0.9043 -0.1600000 1.183000 
1 1 1   22    4   62 o   2.3640   0.5751   1.7110   0.7093   3.0180   0.9054 -1.307000 1.150000 
1 1 1   22    4   63 o   2.8130   0.5242   1.7780   0.7204   3.8480   0.7616 -2.070000 1.048000 
1 1 1   22    4   64 o   2.0120   0.5763   1.6730   0.7055   2.3520   0.9114 -0.6795000 1.153000 
1 1 1   22    4   65 o   2.7410   0.5601   1.7950   0.7224   3.6870   0.8562 -1.892000 1.120000 
1 1 1   22    4   66 o   2.0430   0.5830   1.5970   0.6962   2.4890   0.9354 -0.8918000 1.166000 
1 1 1   22    4   67 f   1.8070   0.5800   1.6870   0.7070   1.9270   0.9198 -0.2395000 1.160000 
1 1 1   22    4   68 o   2.8750   0.6479   3.0500   0.6755   2.6990   1.1060 0.3503000 1.296000 
1 1 1   22    4   69 o   2.2240   0.4952   2.9930   0.7031   1.4550   0.6975 1.538000 0.9904000 
1 1 1   22    4   70 o   1.8340   0.5507   1.8570   0.7582   1.8110   0.7990 0.4529000E-01 1.101000 
1 1 1   22    4   71 o   1.7610   0.5392   1.7630   0.7416   1.7600   0.7828 0.2179000E-02 1.078000 
1 1 1   22    4   72 o   1.8630   0.5527   1.9280   0.7778   1.7970   0.7854 0.1313000 1.105000 
1 1 1   22    4   73 o   2.6950   0.5869   2.4390   0.8010   2.9520   0.8581 -0.5138000 1.174000 
1 1 1   22    4   74 o   2.2740   0.6511   1.5780   0.6878   2.9710   1.1060 -1.393000 1.302000 
1 1 1   22    6    0 o   2.2970   0.7678   2.2970   0.7678   2.2970   0.7678 0.000000 0.000000 
1 1 1   22    6    1 o   2.4410   0.6419   3.4690   1.1090   1.4140   0.6463 2.055000 1.284000 
1 1 1   22    6    2 o   2.5620   0.6669   3.1320   1.1030   1.9920   0.7495 1.140000 1.334000 
1 1 1   22    6    3 o   1.5300   0.5018   1.4050   0.6503   1.6540   0.7644 -0.2488000 1.004000 
1 1 1   22    6    4 o   2.5700   0.5978   2.5460   0.7621   2.5930   0.9211 -0.4716000E-01 1.196000 
1 1 1   22    6    5 o   2.7740   0.5596   3.4100   0.6351   2.1380   0.9216 1.272000 1.119000 
1 1 1   22    6    6 o   2.2090   0.5638   2.3960   0.7658   2.0220   0.8276 0.3736000 1.128000 
1 1 1   22    6    7 o   2.4510   0.5104   2.9180   0.6967   1.9830   0.7460 0.9356000 1.021000 
1 1 1   22    6    8 o   1.8220   0.5168   1.6640   0.7301   1.9800   0.7318 -0.3156000 1.034000 
1 1 1   22    6    9 o   3.2840   0.4857   4.0000   0.6280   2.5670   0.7411 1.433000 0.9715000 
1 1 1   22    6   10 o   1.9560   0.5137   2.5260   0.8073   1.3850   0.6353 1.142000 1.027000 
1 1 1   22    6   11 o   3.1940   0.4925   3.5250   0.6872   2.8640   0.7057 0.6610000 0.9850000 
1 1 1   22    6   12 o   2.8460   0.4961   2.2450   0.7854   3.4480   0.6063 -1.203000 0.9922000 
1 1 1   22    6   13 o   5.5600   0.2912   5.2390   0.4557   5.8800   0.3628 -0.6415000 0.5825000 
1 1 1   22    6   14 o   2.8210   0.5046   2.2530   0.7983   3.3890   0.6173 -1.136000 1.009000 
1 1 1   22    6   15 o   3.1300   0.4871   3.5980   0.6559   2.6630   0.7203 0.9355000 0.9742000 
1 1 1   22    6   16 o   2.2060   0.5501   2.3230   0.8098   2.0890   0.7449 0.2335000 1.100000 
1 1 1   22    6   17 o   2.7080   0.5094   2.4110   0.8007   3.0060   0.6298 -0.5948000 1.019000 
1 1 1   22    6   18 o   1.6100   0.4857   1.8850   0.7556   1.3350   0.6105 0.5499000 0.9714000 
1 1 1   22    6   19 o   1.9890   0.5492   2.5350   0.8926   1.4430   0.6401 1.092000 1.098000 
1 1 1   22    6   20 o   1.9200   0.5523   2.0130   0.8441   1.8260   0.7124 0.1870000 1.105000 
1 1 1   22    6   21 o   2.3510   0.5366   2.1510   0.8006   2.5510   0.7147 -0.3998000 1.073000 
1 1 1   22    6   22 o   1.7260   0.5012   1.6070   0.7078   1.8460   0.7098 -0.2389000 1.002000 
1 1 1   22    6   23 o   2.1200   0.5631   2.0300   0.7883   2.2110   0.8043 -0.1804000 1.126000 
1 1 1   22    6   24 o   1.9500   0.5429   2.1590   0.7984   1.7410   0.7358 0.4185000 1.086000 
1 1 1   22    6   25 o   2.5330   0.6403   2.6000   1.0200   2.4660   0.7746 0.1340000 1.281000 
1 1 1   22    6   26 o   2.5180   0.6381   2.7730   1.0480   2.2640   0.7290 0.5085000 1.276000 
1 1 1   22    6   27 o   4.4210   0.5247   4.4180   0.9501   4.4250   0.4457 -0.7594000E-02 1.049000 
1 1 1   22    6   28 o   2.0740   0.6249   2.0640   0.9252   2.0830   0.8401 -0.1975000E-01 1.250000 
1 1 1   22    6   29 o   4.5790   0.5526   4.9700   0.8535   4.1890   0.7022 0.7804000 1.105000 
1 1 1   22    6   30 o   1.8480   0.5777   2.5040   1.0060   1.1920   0.5684 1.313000 1.155000 
1 1 1   22    6   31 o   2.6080   0.6440   2.9230   1.0560   2.2930   0.7376 0.6297000 1.288000 
1 1 1   22    6   32 o   2.0390   0.5778   1.9710   0.9043   2.1070   0.7196 -0.1356000 1.156000 
1 1 1   22    6   33 o   3.4260   0.5778   4.1520   0.9390   2.6990   0.6735 1.453000 1.156000 
1 1 1   22    6   34 o   1.8140   0.5692   2.3140   0.9681   1.3130   0.5989 1.001000 1.138000 
1 1 1   22    6   35 o   2.8340   0.6416   3.6660   1.0780   2.0020   0.6956 1.664000 1.283000 
1 1 1   22    6   36 o   2.3460   0.6165   3.4760   1.1040   1.2160   0.5498 2.260000 1.233000 
1 1 1   22    6   37 o   2.5390   0.5959   2.7170   1.0590   2.3610   0.5470 0.3567000 1.192000 
1 1 1   22    6   38 o   2.2300   0.5857   2.5060   1.0420   1.9530   0.5349 0.5523000 1.171000 
1 1 1   22    6   39 o   1.9220   0.5735   2.0710   0.8387   1.7730   0.7826 0.2982000 1.147000 
1 1 1   22    6   40 o   2.1450   0.5843   2.5070   0.8649   1.7820   0.7857 0.7248000 1.169000 
1 1 1   22    6   41 o   2.3410   0.6183   2.2530   0.8506   2.4290   0.8976 -0.1762000 1.237000 
1 1 1   22    6   42 o   1.5240   0.5039   1.6070   0.7313   1.4410   0.6933 0.1661000 1.008000 
1 1 1   22    6   43 o   2.2240   0.6062   2.4070   0.8602   2.0400   0.8544 0.3676000 1.212000 
1 1 1   22    6   44 o   1.8480   0.5647   1.9250   0.8060   1.7720   0.7911 0.1533000 1.129000 
1 1 1   22    6   45 o   2.6860   0.6545   2.7170   0.9405   2.6550   0.9103 0.6224000E-01 1.309000 
1 1 1   22    6   46 o   2.3880   0.6323   2.5270   0.9192   2.2500   0.8685 0.2771000 1.265000 
1 1 1   22    6   47 o   1.9710   0.5747   2.1500   0.8320   1.7920   0.7932 0.3573000 1.149000 
1 1 1   22    6   48 f   2.1540   0.5968   2.2890   0.8381   2.0200   0.8498 0.2693000 1.194000 
1 1 1   22    6   49 o   2.3010   0.6528   2.0840   0.8175   2.5190   1.0180 -0.4350000 1.306000 
1 1 1   22    6   50 o   2.0550   0.6023   2.1860   0.8151   1.9250   0.8871 0.2616000 1.205000 
1 1 1   22    6   51 f   1.8200   0.5582   1.8000   0.7641   1.8410   0.8139 -0.4097000E-01 1.116000 
1 1 1   22    6   52 o   1.7110   0.5305   1.6690   0.7151   1.7540   0.7839 -0.8421000E-01 1.061000 
1 1 1   22    6   53 o   1.7610   0.5154   2.1480   0.7881   1.3750   0.6644 0.7729000 1.031000 
1 1 1   22    6   54 f   2.1750   0.5720   2.4120   0.7882   1.9390   0.8290 0.4731000 1.144000 
1 1 1   22    6   55 o   2.3040   0.5819   1.7770   0.7417   2.8310   0.8970 -1.053000 1.164000 
1 1 1   22    6   56 o   2.3980   0.5623   2.7790   0.7430   2.0180   0.8443 0.7605000 1.125000 
1 1 1   22    6   57 o   1.7070   0.5141   1.9480   0.7560   1.4660   0.6970 0.4817000 1.028000 
1 1 1   22    6   58 o   1.7450   0.5054   2.1480   0.7744   1.3410   0.6496 0.8069000 1.011000 
1 1 1   22    6   59 o   1.5840   0.5061   1.6670   0.7256   1.5020   0.7057 0.1650000 1.012000 
1 1 1   22    6   60 o   2.4940   0.5755   1.8610   0.7558   3.1260   0.8680 -1.265000 1.151000 
1 1 1   22    6   61 o   3.0660   0.5678   2.6050   0.7848   3.5260   0.8208 -0.9216000 1.136000 
1 1 1   22    6   62 o   2.9740   0.5902   2.2790   0.7969   3.6690   0.8707 -1.390000 1.180000 
1 1 1   22    6   63 o   2.0770   0.5785   2.1800   0.7804   1.9750   0.8543 0.2056000 1.157000 
1 1 1   22    6   64 f   1.8400   0.5960   1.3390   0.6238   2.3400   1.0160 -1.001000 1.192000 
1 1 1   22    6   65 o   1.8290   0.5907   1.5880   0.7021   2.0700   0.9501 -0.4823000 1.181000 
1 1 1   22    6   66 o   1.7680   0.5709   1.6460   0.7133   1.8900   0.8916 -0.2440000 1.142000 
1 1 1   22    6   67 o   2.8800   0.6780   2.9730   0.9836   2.7880   0.9335 0.1851000 1.356000 
1 1 1   22    6   68 o   1.7710   0.5691   1.6640   0.7849   1.8770   0.8242 -0.2134000 1.138000 
1 1 1   22    6   69 o   1.3950   0.6740  ?   ?    1.3950   0.6740      ?      ? 
1 1 1   22    6   70 o   2.0940   0.8415  ?   ?    2.0940   0.8415      ?      ? 
1 1 1   22    6   71 o   2.1810   0.6660   2.5190   1.0700   1.8430   0.7930 0.6757000 1.332000 
1 1 1   22    6   72 f   2.5010   0.6477   2.0580   0.8979   2.9450   0.9337 -0.8872000 1.295000 
1 1 1   22    8    0 o   1.8860   0.7789   1.8860   0.7789   1.8860   0.7789 0.000000 0.000000 
1 1 1   22    8    1 o   3.0290   0.5476   3.2010   0.7455   2.8580   0.8025 0.3429000 1.095000 
1 1 1   22    8    2 o   3.0710   0.6385   3.0430   1.0190   3.1000   0.7693 -0.5769000E-01 1.277000 
1 1 1   22    8    3 o   1.9950   0.6023   2.1740   0.9321   1.8150   0.7630 0.3593000 1.205000 
1 1 1   22    8    4 f   1.7090   0.5453   1.9180   0.8572   1.5010   0.6741 0.4169000 1.091000 
1 1 1   22    8    5 o   1.9060   0.5664   2.0360   0.8657   1.7760   0.7307 0.2604000 1.133000 
1 1 1   22    8    6 o   2.8170   0.6237   3.4390   0.9001   2.1960   0.8636 1.243000 1.247000 
1 1 1   22    8    7 o   2.8640   0.7072   2.1490   0.8130   3.5790   1.1570 -1.430000 1.414000 
1 1 1   22    8    8 o   3.0250   0.5893   2.9570   0.7839   3.0930   0.8802 -0.1362000 1.179000 
1 1 1   22    8    9 o   4.5380   0.3680   4.4360   0.5420   4.6390   0.4979 -0.2029000 0.7360000 
1 1 1   22    8   10 o   2.2980   0.5156   2.9350   0.7463   1.6610   0.7117 1.274000 1.031000 
1 1 1   22    8   11 o   2.6770   0.5642   2.6200   0.8112   2.7350   0.7844 -0.1150000 1.128000 
1 1 1   22    8   12 o   1.5860   0.4902   1.4450   0.6644   1.7280   0.7210 -0.2834000 0.9804000 
1 1 1   22    8   13 o   3.2130   0.4817   3.2860   0.6500   3.1400   0.7110 0.1462000 0.9633000 
1 1 1   22    8   14 f   3.3850   0.4681   3.2890   0.6431   3.4820   0.6803 -0.1934000 0.9362000 
1 1 1   22    8   15 o   2.0360   0.5329   2.2750   0.7667   1.7980   0.7402 0.4774000 1.066000 
1 1 1   22    8   16 o   1.7680   0.5176   1.7950   0.7309   1.7420   0.7332 0.5247000E-01 1.035000 
1 1 1   22    8   17 o   1.8010   0.5104   1.4180   0.6455   2.1840   0.7908 -0.7664000 1.021000 
1 1 1   22    8   18 o   2.3720   0.4958   1.5510   0.7055   3.1940   0.6967 -1.643000 0.9915000 
1 1 1   22    8   19 o   2.6770   0.5756   2.8230   0.8592   2.5310   0.7660 0.2920000 1.151000 
1 1 1   22    8   20 o   2.4140   0.5496   2.1220   0.7603   2.7060   0.7939 -0.5839000 1.099000 
1 1 1   22    8   21 o   1.5850   0.4752   1.9200   0.7390   1.2490   0.5977 0.6705000 0.9505000 
1 1 1   22    8   22 o   2.6530   0.5833   2.4700   0.7560   2.8370   0.8886 -0.3676000 1.167000 
1 1 1   22    8   23 o   2.4600   0.5783   2.0680   0.7471   2.8520   0.8830 -0.7838000 1.157000 
1 1 1   22    8   24 o   2.2030   0.5323   2.5670   0.7428   1.8390   0.7625 0.7284000 1.065000 
1 1 1   22    8   25 o   1.9460   0.4873   2.5380   0.7396   1.3540   0.6347 1.184000 0.9746000 
1 1 1   22    8   26 o   3.3860   0.5948   4.7760   0.9221   1.9970   0.7517 2.779000 1.190000 
1 1 1   22    8   27 o   2.5600   0.6599   2.8220   1.0670   2.2980   0.7769 0.5242000 1.320000 
1 1 1   22    8   28 o   2.0420   0.5072   2.4720   0.7391   1.6110   0.6948 0.8610000 1.014000 
1 1 1   22    8   29 o   1.7860   0.5445   1.5230   0.6704   2.0480   0.8581 -0.5246000 1.089000 
1 1 1   22    8   30 o   2.6030   0.5803   2.6410   0.7040   2.5650   0.9228 0.7654000E-01 1.161000 
1 1 1   22    8   31 o   1.4600   0.4558   1.3570   0.6244   1.5620   0.6641 -0.2045000 0.9116000 
1 1 1   22    8   32 o   1.3640   0.4337   1.2580   0.5907   1.4700   0.6351 -0.2121000 0.8674000 
1 1 1   22    8   33 o   2.0970   0.4978   1.9290   0.7177   2.2640   0.6900 -0.3354000 0.9956000 
1 1 1   22    8   34 o   1.6680   0.4652   1.6670   0.6762   1.6690   0.6389 -0.1866000E-02 0.9303000 
1 1 1   22    8   35 o   1.9140   0.4595   1.8140   0.6621   2.0130   0.6373 -0.1988000 0.9190000 
1 1 1   22    8   36 o   2.0880   0.5435   2.2930   0.8894   1.8830   0.6250 0.4109000 1.087000 
1 1 1   22    8   37 f   1.6750   0.5173   2.0740   0.8776   1.2750   0.5479 0.7990000 1.035000 
1 1 1   22    8   38 o   2.2220   0.5412   3.0050   0.9293   1.4390   0.5552 1.567000 1.082000 
1 1 1   22    8   39 o   2.1830   0.4841   2.1590   0.8592   2.2080   0.4466 -0.4956000E-01 0.9683000 
1 1 1   22    8   40 o   2.4700   0.5591   1.5070   0.7139   3.4330   0.8606 -1.926000 1.118000 
1 1 1   22    8   41 o   2.2900   0.6181   2.1380   0.8688   2.4420   0.8794 -0.3044000 1.236000 
1 1 1   22    8   42 o   2.4110   0.5908   1.7890   0.7889   3.0330   0.8795 -1.244000 1.182000 
1 1 1   22    8   43 o   2.8690   0.6517   2.4350   0.9851   3.3030   0.8536 -0.8685000 1.303000 
1 1 1   22    8   44 o   3.0610   0.6666   3.2620   0.9911   2.8600   0.8917 0.4013000 1.333000 
1 1 1   22    8   45 o   2.0120   0.5997   1.9290   0.8334   2.0950   0.8626 -0.1659000 1.199000 
1 1 1   22    8   46 o   1.8620   0.5760   1.8250   0.8017   1.9000   0.8272 -0.7435000E-01 1.152000 
1 1 1   22    8   47 o   1.6450   0.5563   1.3440   0.6518   1.9460   0.9016 -0.6027000 1.113000 
1 1 1   22    8   48 o   1.6840   0.5595   1.5560   0.7142   1.8130   0.8613 -0.2561000 1.119000 
1 1 1   22    8   49 o   2.3980   0.6794   2.0010   0.8253   2.7950   1.0800 -0.7940000 1.359000 
1 1 1   22    8   50 o   1.8470   0.5685   2.0120   0.8314   1.6820   0.7756 0.3304000 1.137000 
1 1 1   22    8   51 o   2.5140   0.6521   2.8940   0.9592   2.1330   0.8835 0.7613000 1.304000 
1 1 1   22    8   52 o   2.1210   0.6099   2.0250   0.8307   2.2160   0.8931 -0.1902000 1.220000 
1 1 1   22    8   53 o   1.8140   0.5681   1.8020   0.7899   1.8270   0.8169 -0.2497000E-01 1.136000 
1 1 1   22    8   54 o   2.0750   0.5994   2.2630   0.8635   1.8860   0.8316 0.3768000 1.199000 
1 1 1   22    8   55 o   2.4100   0.5321   3.3850   0.8082   1.4350   0.6923 1.950000 1.064000 
1 1 1   22    8   56 o   1.3430   0.4552   1.4670   0.6816   1.2180   0.6034 0.2493000 0.9103000 
1 1 1   22    8   57 o   2.2880   0.5769   2.7020   0.8229   1.8740   0.8089 0.8278000 1.154000 
1 1 1   22    8   58 o   2.5180   0.6027   2.8440   0.8330   2.1920   0.8713 0.6521000 1.205000 
1 1 1   22    8   59 o   1.6930   0.5378   1.5730   0.7206   1.8120   0.7986 -0.2398000 1.076000 
1 1 1   22    8   60 o   1.4980   0.5025   1.4370   0.6785   1.5600   0.7413 -0.1229000 1.005000 
1 1 1   22    8   61 o   1.8360   0.5986   1.6110   0.7322   2.0620   0.9472 -0.4512000 1.197000 
1 1 1   22    8   62 o   2.3420   0.6486   1.2990   0.6320   3.3850   1.1330 -2.086000 1.297000 
1 1 1   22    8   63 o   2.7690   0.6920   2.2190   0.8498   3.3200   1.0920 -1.101000 1.384000 
1 1 1   22    8   64 o   1.9560   0.5848   1.6590   0.7462   2.2530   0.9005 -0.5935000 1.170000 
1 1 1   22    8   65 o   2.2500   0.6008   2.6330   0.8729   1.8670   0.8258 0.7657000 1.202000 
1 1 1   22    8   66 o   1.9240   0.5755   2.0580   0.8284   1.7910   0.7991 0.2673000 1.151000 
1 1 1   22    8   67 o   2.4980   0.6190   2.8500   0.8603   2.1450   0.8903 0.7047000 1.238000 
1 1 1   22    8   68 o   2.0860   0.6072   2.4710   0.9277   1.7000   0.7837 0.7710000 1.214000 
1 1 1   22    8   69 o   1.6930   0.5508   1.7360   0.7906   1.6500   0.7670 0.8632000E-01 1.102000 
1 1 1   22   10    0 o   2.7700   0.8144   2.7700   0.8144   2.7700   0.8144 0.000000 0.000000 
1 1 1   22   10    1 o   1.9050   0.5558   1.7840   0.7707   2.0260   0.8011 -0.2415000 1.112000 
1 1 1   22   10    2 o   3.6280   0.5015   3.4090   0.7390   3.8480   0.6783 -0.4394000 1.003000 
1 1 1   22   10    3 o   3.1730   0.5276   3.9570   0.6271   2.3880   0.8487 1.569000 1.055000 
1 1 1   22   10    4 o   2.9940   0.5766   2.6720   0.8501   3.3160   0.7791 -0.6439000 1.153000 
1 1 1   22   10    5 o   2.8100   0.6816   2.9190   1.0600   2.7020   0.8569 0.2172000 1.363000 
1 1 1   22   10    6 o   2.5560   0.6755   2.5850   1.0560   2.5270   0.8424 0.5836000E-01 1.351000 
1 1 1   22   10    7 o   1.8330   0.5422   1.5970   0.7128   2.0700   0.8173 -0.4729000 1.084000 
1 1 1   22   10    8 o   2.1000   0.5737   1.8200   0.7655   2.3790   0.8547 -0.5591000 1.147000 
1 1 1   22   10   10 o   2.4450   0.6135   2.8250   0.8609   2.0650   0.8742 0.7598000 1.227000 
1 1 1   22   10   11 o   3.1310   0.6512   2.1760   0.7897   4.0860   1.0360 -1.909000 1.302000 
1 1 1   22   10   12 o   3.4720   0.6124   2.2900   0.7796   4.6530   0.9447 -2.363000 1.225000 
1 1 1   22   10   13 o   2.8850   0.5126   3.7600   0.6131   2.0110   0.8216 1.749000 1.025000 
1 1 1   22   10   14 o   1.6410   0.5019   1.4650   0.6654   1.8160   0.7515 -0.3514000 1.004000 
1 1 1   22   10   15 o   3.0860   0.5229   2.4990   0.8122   3.6730   0.6588 -1.175000 1.046000 
1 1 1   22   10   16 o   1.8640   0.5370   2.1740   0.8142   1.5550   0.7003 0.6181000 1.074000 
1 1 1   22   10   17 o   2.7530   0.5611   2.5830   0.8168   2.9230   0.7695 -0.3399000 1.122000 
1 1 1   22   10   18 o   2.1410   0.5523   2.1320   0.7651   2.1500   0.7966 -0.1845000E-01 1.105000 
1 1 1   22   10   19 f   1.7690   0.5100   1.9980   0.7495   1.5400   0.6918 0.4574000 1.020000 
1 1 1   22   10   20 o   2.5420   0.5994   2.2880   0.7740   2.7960   0.9155 -0.5080000 1.199000 
1 1 1   22   10   21 o   2.1740   0.5610   2.3900   0.7614   1.9580   0.8241 0.4319000 1.122000 
1 1 1   22   10   22 o   2.5690   0.5239   2.8180   0.7223   2.3200   0.7591 0.4984000 1.048000 
1 1 1   22   10   23 o   1.6010   0.4855   1.7310   0.7156   1.4700   0.6564 0.2609000 0.9710000 
1 1 1   22   10   24 o   1.5890   0.4708   1.8290   0.7063   1.3490   0.6229 0.4799000 0.9417000 
1 1 1   22   10   25 o   1.3370   0.4360   1.2240   0.5771   1.4500   0.6538 -0.2264000 0.8721000 
1 1 1   22   10   26 o   1.5680   0.4749   1.4550   0.6359   1.6800   0.7054 -0.2245000 0.9497000 
1 1 1   22   10   27 o   1.8060   0.5036   1.7610   0.6812   1.8510   0.7421 -0.8958000E-01 1.007000 
1 1 1   22   10   28 o   1.7600   0.4574   2.1690   0.6784   1.3510   0.6139 0.8175000 0.9149000 
1 1 1   22   10   29 o   2.2180   0.6332   2.5290   1.0530   1.9080   0.7031 0.6217000 1.266000 
1 1 1   22   10   30 o   1.7150   0.5651   2.0890   0.9518   1.3410   0.6094 0.7483000 1.130000 
1 1 1   22   10   31 o   2.6490   0.4312   3.3230   0.5054   1.9750   0.6987 1.348000 0.8623000 
1 1 1   22   10   32 o   1.5270   0.4536   1.5090   0.6390   1.5450   0.6439 -0.3610000E-01 0.9072000 
1 1 1   22   10   33 f   3.2750   0.4911   3.7610   0.4048   2.7890   0.8949 0.9717000 0.9821000 
1 1 1   22   10   34 o   3.0320   0.5193   2.7080   0.5640   3.3570   0.8722 -0.6486000 1.039000 
1 1 1   22   10   35 o   1.7050   0.4379   1.3740   0.5856   2.0360   0.6512 -0.6618000 0.8758000 
1 1 1   22   10   36 o   2.3610   0.4296   2.5840   0.5628   2.1380   0.6492 0.4455000 0.8592000 
1 1 1   22   10   37 o   1.0980   0.3632   1.1610   0.5310   1.0350   0.4957 0.1255000 0.7264000 
1 1 1   22   10   38 o   1.6090   0.4325   1.7130   0.6164   1.5050   0.6067 0.2080000 0.8649000 
1 1 1   22   10   39 o   1.7990   0.5052   0.8928   0.4357   2.7060   0.9116 -1.813000 1.010000 
1 1 1   22   10   40 o   1.5610   0.4872   1.3000   0.5557   1.8230   0.8005 -0.5238000 0.9745000 
1 1 1   22   10   41 o   1.8750   0.5159   1.7990   0.6070   1.9500   0.8343 -0.1514000 1.032000 
1 1 1   22   10   42 o   2.3210   0.4730   2.7770   0.4624   1.8650   0.8254 0.9121000 0.9461000 
1 1 1   22   10   43 o   1.4900   0.4803   1.1070   0.4901   1.8730   0.8263 -0.7664000 0.9607000 
1 1 1   22   10   44 o   3.3250   0.6351   3.6560   0.8489   2.9930   0.9450 0.6632000 1.270000 
1 1 1   22   10   45 o   2.5550   0.6878   2.7210   0.9010   2.3890   1.0400 0.3324000 1.376000 
1 1 1   22   10   46 o   2.2730   0.6392   2.5640   0.8878   1.9830   0.9198 0.5809000 1.278000 
1 1 1   22   10   47 o   2.1390   0.6090   2.4830   0.9034   1.7950   0.8171 0.6876000 1.218000 
1 1 1   22   10   48 o   2.4950   0.6421   2.6020   0.9075   2.3880   0.9088 0.2133000 1.284000 
1 1 1   22   10   49 f   2.8540   0.6424   2.7150   0.8827   2.9930   0.9336 -0.2775000 1.285000 
1 1 1   22   10   50 o   2.0120   0.5852   2.2600   0.8698   1.7630   0.7830 0.4969000 1.170000 
1 1 1   22   10   51 o   1.8270   0.5651   2.1800   0.8867   1.4740   0.7008 0.7062000 1.130000 
1 1 1   22   10   52 o   2.6210   0.6105   1.9480   0.8272   3.2950   0.8982 -1.347000 1.221000 
1 1 1   22   10   53 o   1.9150   0.5821   1.6660   0.7585   2.1650   0.8832 -0.4989000 1.164000 
1 1 1   22   10   54 f   2.1580   0.5859   2.7020   0.8987   1.6130   0.7518 1.089000 1.172000 
1 1 1   22   10   55 o   3.1580   0.6354   2.7880   0.9182   3.5280   0.8786 -0.7404000 1.271000 
1 1 1   22   10   56 o   2.5900   0.6367   2.6470   0.8909   2.5330   0.9098 0.1142000 1.273000 
1 1 1   22   10   57 o   2.0340   0.6154   2.1890   0.8611   1.8780   0.8794 0.3115000 1.231000 
1 1 1   22   10   58 f   1.9590   0.6000   2.1040   0.8458   1.8130   0.8513 0.2910000 1.200000 
1 1 1   22   10   59 o   2.6270   0.5310   1.3760   0.6591   3.8780   0.8326 -2.502000 1.062000 
1 1 1   22   10   60 o   2.3310   0.6357   2.1910   0.8676   2.4710   0.9294 -0.2796000 1.271000 
1 1 1   22   10   61 o   1.9430   0.5867   1.6560   0.7479   2.2300   0.9040 -0.5743000 1.173000 
1 1 1   22   10   62 o   2.0040   0.5931   2.0040   0.8229   2.0050   0.8542 -0.5856000E-03 1.186000 
1 1 1   22   10   63 f   1.5400   0.5119   1.4690   0.6936   1.6100   0.7530 -0.1411000 1.024000 
1 1 1   22   10   64 o   1.8320   0.5702   1.8930   0.8054   1.7710   0.8073 0.1225000 1.140000 
1 1 1   22   10   65 o   1.8580   0.5782   1.5240   0.7161   2.1920   0.9080 -0.6680000 1.156000 
1 1 1   22   12    0 o   1.9010   0.7943   1.9010   0.7943   1.9010   0.7943 0.000000 0.000000 
1 1 1   22   12    1 o   3.6460   0.5271   3.9730   0.6792   3.3180   0.8062 0.6550000 1.054000 
1 1 1   22   12    2 o   1.6730   0.5211   1.8220   0.7701   1.5240   0.7022 0.2985000 1.042000 
1 1 1   22   12    3 o   2.9770   0.5811   3.0750   0.8067   2.8800   0.8365 0.1946000 1.162000 
1 1 1   22   12    4 o   2.2570   0.5954   2.1430   0.8214   2.3700   0.8622 -0.2266000 1.191000 
1 1 1   22   12    5 o   3.2570   0.5138   4.3810   0.6007   2.1320   0.8337 2.249000 1.028000 
1 1 1   22   12    6 o   2.0620   0.5634   1.7300   0.7565   2.3940   0.8350 -0.6640000 1.127000 
1 1 1   22   12    7 o   1.5630   0.5025   1.5650   0.7078   1.5610   0.7136 0.3500000E-02 1.005000 
1 1 1   22   12    8 o   2.9770   0.5768   3.5160   0.7643   2.4380   0.8641 1.078000 1.154000 
1 1 1   22   12    9 o   2.3090   0.6824   2.4750   1.0760   2.1440   0.8394 0.3312000 1.365000 
1 1 1   22   12   10 o   3.4500   0.6781   3.3490   1.1370   3.5510   0.7398 -0.2020000 1.356000 
1 1 1   22   12   11 o   1.7000   0.5233   1.4450   0.6707   1.9550   0.8035 -0.5102000 1.047000 
1 1 1   22   12   12 o   2.1060   0.5406   2.8450   0.8578   1.3680   0.6582 1.478000 1.081000 
1 1 1   22   12   13 o   3.5680   0.6129   3.6890   0.7412   3.4470   0.9764 0.2423000 1.226000 
1 1 1   22   12   14 o   2.7240   0.6649   2.7510   0.8769   2.6970   0.9997 0.5418000E-01 1.330000 
1 1 1   22   12   15 o   2.1670   0.5927   2.5060   0.8432   1.8270   0.8332 0.6789000 1.185000 
1 1 1   22   12   16 o   1.5780   0.5114   1.6580   0.7338   1.4980   0.7125 0.1595000 1.023000 
1 1 1   22   12   17 o   1.9920   0.5836   1.8790   0.7760   2.1050   0.8719 -0.2262000 1.167000 
1 1 1   22   12   18 o   2.0000   0.5748   2.1770   0.8081   1.8220   0.8176 0.3550000 1.150000 
1 1 1   22   12   19 o   2.6120   0.5592   2.9510   0.7785   2.2740   0.8031 0.6776000 1.118000 
1 1 1   22   12   20 o   1.8840   0.5354   2.1190   0.7902   1.6490   0.7227 0.4698000 1.071000 
1 1 1   22   12   21 o   2.4340   0.5572   2.0630   0.7887   2.8050   0.7873 -0.7415000 1.114000 
1 1 1   22   12   22 o   2.0190   0.5457   2.1610   0.7954   1.8770   0.7475 0.2842000 1.091000 
1 1 1   22   12   23 o   1.7080   0.5010   2.0320   0.7752   1.3850   0.6349 0.6466000 1.002000 
1 1 1   22   12   24 o   2.7120   0.5012   2.0670   0.7765   3.3560   0.6339 -1.289000 1.002000 
1 1 1   22   12   25 o   2.2060   0.5338   2.4360   0.7807   1.9770   0.7282 0.4596000 1.068000 
1 1 1   22   12   26 o   1.3140   0.4358   1.4410   0.6614   1.1860   0.5676 0.2557000 0.8715000 
1 1 1   22   12   27 o   1.8340   0.4851   2.4540   0.7788   1.2140   0.5788 1.239000 0.9703000 
1 1 1   22   12   28 o   2.1030   0.5283   2.1640   0.7745   2.0420   0.7188 0.1216000 1.057000 
1 1 1   22   12   29 o   1.9660   0.5236   1.8860   0.7525   2.0460   0.7282 -0.1604000 1.047000 
1 1 1   22   12   30 o   2.0590   0.4362   3.0460   0.6991   1.0720   0.5219 1.974000 0.8724000 
1 1 1   22   12   31 o   2.5180   0.4944   2.1660   0.7613   2.8710   0.6310 -0.7050000 0.9888000 
1 1 1   22   12   32 o   1.3460   0.4291   1.1230   0.5495   1.5690   0.6593 -0.4456000 0.8583000 
1 1 1   22   12   33 o   1.4650   0.4515   1.3330   0.6137   1.5960   0.6624 -0.2625000 0.9030000 
1 1 1   22   12   34 o   1.4460   0.4497   1.5290   0.6649   1.3620   0.6058 0.1678000 0.8995000 
1 1 1   22   12   35 o   2.1350   0.6227   2.3470   1.0400   1.9240   0.6855 0.4227000 1.245000 
1 1 1   22   12   36 o   2.0190   0.6275   2.6210   1.0910   1.4170   0.6193 1.204000 1.255000 
1 1 1   22   12   37 o   1.3810   0.4303   1.2130   0.5736   1.5500   0.6415 -0.3378000 0.8606000 
1 1 1   22   12   38 o   1.3910   0.4382   1.6690   0.7008   1.1140   0.5262 0.5546000 0.8763000 
1 1 1   22   12   39 o   2.2700   0.5477   2.6450   0.7125   1.8960   0.8321 0.7486000 1.095000 
1 1 1   22   12   40 o   1.6480   0.4862   1.8040   0.6640   1.4920   0.7103 0.3117000 0.9724000 
1 1 1   22   12   41 o   2.1800   0.5425   1.5180   0.6222   2.8420   0.8890 -1.324000 1.085000 
1 1 1   22   12   42 o   2.6930   0.6503   1.7540   0.6335   3.6310   1.1360 -1.876000 1.301000 
1 1 1   22   12   43 f   2.4410   0.6348   2.0360   0.6319   2.8460   1.1010 -0.8102000 1.270000 
1 1 1   22   12   44 o   2.2270   0.6082   1.2960   0.5586   3.1570   1.0810 -1.861000 1.216000 
1 1 1   22   12   45 o   1.7940   0.5234   1.5340   0.5894   2.0550   0.8651 -0.5212000 1.047000 
1 1 1   22   12   46 o   1.4930   0.4477   1.5810   0.5843   1.4060   0.6783 0.1752000 0.8953000 
1 1 1   22   12   47 o   1.7060   0.5140   1.2340   0.5300   2.1780   0.8809 -0.9438000 1.028000 
1 1 1   22   12   48 o   1.9770   0.5217   1.4880   0.5556   2.4650   0.8832 -0.9770000 1.043000 
1 1 1   22   12   49 o   2.2080   0.5081   1.2160   0.5130   3.2000   0.8773 -1.984000 1.016000 
1 1 1   22   12   50 o   1.9940   0.5224   1.2350   0.5028   2.7540   0.9158 -1.519000 1.045000 
1 1 1   22   12   51 o   1.6780   0.4989   1.2360   0.4839   2.1210   0.8726 -0.8853000 0.9978000 
1 1 1   22   12   52 o   2.4810   0.6732   2.1220   0.8649   2.8410   1.0320 -0.7195000 1.346000 
1 1 1   22   12   53 o   2.5200   0.6428   3.0300   0.8961   2.0110   0.9219 1.019000 1.286000 
1 1 1   22   12   54 o   2.0340   0.5826   1.5400   0.7243   2.5280   0.9126 -0.9880000 1.165000 
1 1 1   22   12   55 o   2.4890   0.7012   2.7910   1.0880   2.1860   0.8850 0.6046000 1.402000 
1 1 1   22   12   56 o   1.6580   0.5606   1.9950   0.9151   1.3200   0.6480 0.6742000 1.121000 
1 1 1   22   12   57 o   2.1130   0.6478   2.6390   1.0610   1.5880   0.7433 1.051000 1.296000 
1 1 1   22   12   58 o   2.4440   0.6376   1.8590   0.8788   3.0300   0.9240 -1.171000 1.275000 
1 1 1   22   12   59 o   3.1990   0.7265   3.5270   1.1210   2.8710   0.9242 0.6564000 1.453000 
1 1 1   22   12   60 o   2.6830   0.9525  ?   ?    2.6830   0.9525      ?      ? 
1 1 1   22   14    0 o   2.2530   0.8506   2.2530   0.8506   2.2530   0.8506 0.000000 0.000000 
1 1 1   22   14    1 o   2.1650   0.5769   1.9350   0.7937   2.3960   0.8375 -0.4608000 1.154000 
1 1 1   22   14    2 o   2.2680   0.5800   1.7900   0.7671   2.7460   0.8701 -0.9568000 1.160000 
1 1 1   22   14    3 o   2.4850   0.5361   3.2850   0.7684   1.6840   0.7478 1.601000 1.072000 
1 1 1   22   14    4 o   2.4220   0.5851   2.1500   0.8233   2.6940   0.8314 -0.5443000 1.170000 
1 1 1   22   14    5 f   1.8820   0.5564   1.9370   0.7920   1.8270   0.7815 0.1100000 1.113000 
1 1 1   22   14    6 o   2.1820   0.5708   2.3140   0.8203   2.0500   0.7938 0.2636000 1.142000 
1 1 1   22   14    7 o   1.8940   0.5524   2.0070   0.8037   1.7810   0.7581 0.2250000 1.105000 
1 1 1   22   14    8 o   1.8980   0.5709   2.0620   0.8707   1.7350   0.7385 0.3265000 1.142000 
1 1 1   22   14    9 o   2.4390   0.6021   2.9560   0.9135   1.9210   0.7845 1.035000 1.204000 
1 1 1   22   14   10 f   2.1620   0.5742   2.2130   0.8266   2.1110   0.7972 0.1025000 1.148000 
1 1 1   22   14   11 o   1.8530   0.5487   1.7710   0.7615   1.9350   0.7902 -0.1636000 1.097000 
1 1 1   22   14   12 o   2.3430   0.6264   2.0390   0.7902   2.6480   0.9723 -0.6092000 1.253000 
1 1 1   22   14   13 o   1.8600   0.5698   1.8160   0.7716   1.9030   0.8388 -0.8696000E-01 1.140000 
1 1 1   22   14   14 o   2.7240   0.6524   2.5020   1.0180   2.9460   0.8161 -0.4440000 1.305000 
1 1 1   22   14   15 o   2.4940   0.6556   2.4970   1.0190   2.4910   0.8248 0.6091000E-02 1.311000 
1 1 1   22   14   16 o   2.6430   0.6725   2.8410   1.0700   2.4450   0.8152 0.3955000 1.345000 
1 1 1   22   14   17 o   2.7920   0.5665   3.6080   0.8181   1.9770   0.7837 1.632000 1.133000 
1 1 1   22   14   18 o   2.0140   0.5664   1.8650   0.7981   2.1640   0.8040 -0.2997000 1.133000 
1 1 1   22   14   19 o   1.7820   0.7558   1.7820   0.7558  ?   ?       ?      ? 
1 1 1   22   14   20 o   2.6250   0.7941   2.6250   0.7941  ?   ?       ?      ? 
1 1 1   22   14   21 o   1.7560   0.5214   2.0700   0.7981   1.4430   0.6711 0.6269000 1.043000 
1 1 1   22   14   22 o   2.2260   0.5183   1.4660   0.6783   2.9860   0.7839 -1.520000 1.037000 
1 1 1   22   14   23 o   1.8450   0.5402   1.7600   0.7549   1.9310   0.7729 -0.1711000 1.080000 
1 1 1   22   14   24 o   1.5640   0.4936   1.5990   0.7072   1.5300   0.6888 0.6975000E-01 0.9871000 
1 1 1   22   14   25 o   2.1220   0.5176   2.6450   0.7586   1.5990   0.7042 1.046000 1.035000 
1 1 1   22   14   26 o   1.6350   0.5009   1.6380   0.7093   1.6330   0.7073 0.4128000E-02 1.002000 
1 1 1   22   14   27 o   2.1350   0.5443   2.3670   0.7833   1.9040   0.7560 0.4634000 1.089000 
1 1 1   22   14   28 o   2.0570   0.5382   2.2310   0.7767   1.8830   0.7453 0.3477000 1.076000 
1 1 1   22   14   29 o   1.8970   0.5239   2.1560   0.7749   1.6380   0.7053 0.5180000 1.048000 
1 1 1   22   14   30 o   1.7100   0.5071   1.8150   0.7414   1.6050   0.6920 0.2101000 1.014000 
1 1 1   22   14   31 o   1.9840   0.5075   2.2160   0.7321   1.7520   0.7030 0.4641000 1.015000 
1 1 1   22   14   32 o   1.8230   0.4927   2.0680   0.7241   1.5780   0.6684 0.4906000 0.9855000 
1 1 1   22   14   33 o   1.3830   0.4344   1.1300   0.5420   1.6360   0.6791 -0.5061000 0.8689000 
1 1 1   22   14   34 o   1.7370   0.4980   1.8120   0.7271   1.6620   0.6808 0.1498000 0.9961000 
1 1 1   22   14   35 f   1.8730   0.5005   2.1740   0.7505   1.5720   0.6622 0.6011000 1.001000 
1 1 1   22   14   36 o   1.4510   0.4556   1.5540   0.6781   1.3470   0.6085 0.2066000 0.9111000 
1 1 1   22   14   37 o   1.9010   0.4985   1.8840   0.7123   1.9180   0.6975 -0.3436000E-01 0.9969000 
1 1 1   22   14   38 o   2.4060   0.5831   2.1830   0.7211   2.6280   0.9166 -0.4447000 1.166000 
1 1 1   22   14   39 o   1.7510   0.5599   1.6350   0.6753   1.8680   0.8934 -0.2327000 1.120000 
1 1 1   22   14   40 o   2.6030   0.6461   2.3410   0.6987   2.8660   1.0870 -0.5249000 1.292000 
1 1 1   22   14   41 o   1.8780   0.5366   1.9000   0.6951   1.8560   0.8178 0.4474000E-01 1.073000 
1 1 1   22   14   42 o   2.3640   0.5686   1.8080   0.6918   2.9210   0.9024 -1.113000 1.137000 
1 1 1   22   14   43 o   2.4870   0.5629   1.7950   0.6895   3.1800   0.8899 -1.386000 1.126000 
1 1 1   22   14   44 o   2.8630   0.6268   2.4540   0.8895   3.2730   0.8833 -0.8194000 1.254000 
1 1 1   22   14   45 o   2.3680   0.6445   2.6310   0.8948   2.1050   0.9277 0.5256000 1.289000 
1 1 1   22   14   46 o   2.4470   0.5852   2.6120   0.6476   2.2820   0.9749 0.3298000 1.170000 
1 1 1   22   14   47 o   1.7150   0.5555   1.3030   0.5883   2.1270   0.9425 -0.8240000 1.111000 
1 1 1   22   14   48 o   2.2860   0.5582   1.5000   0.6285   3.0720   0.9226 -1.572000 1.116000 
1 1 1   22   14   49 o   2.5350   0.5616   2.2450   0.6465   2.8240   0.9186 -0.5788000 1.123000 
1 1 1   22   14   50 o   2.0780   0.5205   2.3100   0.6346   1.8460   0.8252 0.4643000 1.041000 
1 1 1   22   14   51 o   1.6980   0.5004   1.7300   0.6427   1.6660   0.7672 0.6473000E-01 1.001000 
1 1 1   22   14   52 o   1.7060   0.5180   1.1450   0.5315   2.2670   0.8893 -1.122000 1.036000 
1 1 1   22   14   53 o   2.1520   0.5407   2.1720   0.6262   2.1310   0.8817 0.4149000E-01 1.081000 
1 1 1   22   16    0 o   1.3890   0.6522   1.3890   0.6522   1.3890   0.6522 0.000000 0.000000 
1 1 1   22   16    1 o   1.7030   0.5149   1.4280   0.6659   1.9790   0.7855 -0.5502000 1.030000 
1 1 1   22   16    2 o   2.4040   0.6284   2.8630   0.9806   1.9440   0.7862 0.9182000 1.257000 
1 1 1   22   16    3 f   2.0750   0.6063   2.3130   0.9303   1.8370   0.7779 0.4758000 1.213000 
1 1 1   22   16    4 o   1.3770   0.4606   1.1210   0.5587   1.6330   0.7325 -0.5120000 0.9212000 
1 1 1   22   16    5 o   1.3450   0.4512   1.4570   0.6743   1.2330   0.5997 0.2242000 0.9024000 
1 1 1   22   16    6 o   2.0850   0.5238   1.3470   0.6396   2.8230   0.8297 -1.477000 1.048000 
1 1 1   22   16    7 o   1.9500   0.5951   1.6360   0.7353   2.2640   0.9358 -0.6275000 1.190000 
1 1 1   22   16    8 o   2.7330   0.5980   1.6840   0.7486   3.7820   0.9329 -2.097000 1.196000 
1 1 1   22   16    9 f   1.9590   0.5524   1.5930   0.7231   2.3250   0.8353 -0.7325000 1.105000 
1 1 1   22   16   10 f   1.8230   0.5233   2.2730   0.8201   1.3730   0.6503 0.8994000 1.047000 
1 1 1   22   16   11 o   2.5550   0.5836   2.6840   0.8322   2.4250   0.8185 0.2583000 1.167000 
1 1 1   22   16   12 f   1.8230   0.5264   1.3590   0.6457   2.2870   0.8316 -0.9272000 1.053000 
1 1 1   22   16   13 o   2.3340   0.5644   2.8140   0.8161   1.8540   0.7798 0.9603000 1.129000 
1 1 1   22   16   14 o   1.6570   0.5087   1.9550   0.7896   1.3600   0.6416 0.5951000 1.017000 
1 1 1   22   16   15 o   1.7100   0.5194   2.0540   0.8103   1.3660   0.6500 0.6878000 1.039000 
1 1 1   22   16   16 o   1.9530   0.5473   2.3100   0.8327   1.5970   0.7105 0.7121000 1.095000 
1 1 1   22   16   17 o   2.4850   0.5827   2.5110   0.8184   2.4580   0.8296 0.5305000E-01 1.165000 
1 1 1   22   16   18 o   1.8640   0.5241   2.3130   0.8142   1.4160   0.6600 0.8972000 1.048000 
1 1 1   22   16   19 o   1.7600   0.5249   1.4980   0.6832   2.0220   0.7972 -0.5241000 1.050000 
1 1 1   22   16   20 o   1.8640   0.5327   1.6100   0.7052   2.1180   0.7986 -0.5078000 1.065000 
1 1 1   22   16   21 o   2.3730   0.5910   2.2820   0.8712   2.4640   0.7989 -0.1812000 1.182000 
1 1 1   22   16   22 o   1.6100   0.7131  ?   ?    1.6100   0.7131      ?      ? 
1 1 1   22   16   23 o   2.6250   0.6556   2.1330   0.9262   3.1170   0.9280 -0.9839000 1.311000 
1 1 1   22   16   24 o   2.4060   0.6097   2.4480   0.8360   2.3630   0.8876 0.8424000E-01 1.219000 
1 1 1   22   16   25 o   2.5590   0.5793   2.7950   0.8196   2.3230   0.8190 0.4723000 1.159000 
1 1 1   22   16   26 o   2.2550   0.5758   2.5230   0.8530   1.9880   0.7738 0.5346000 1.152000 
1 1 1   22   16   27 o   2.1770   0.6165   1.8400   0.7559   2.5150   0.9742 -0.6751000 1.233000 
1 1 1   22   16   28 o   1.8150   0.5781   1.3750   0.6300   2.2550   0.9696 -0.8806000 1.156000 
1 1 1   22   16   29 o   1.9730   0.5779   2.0000   0.7447   1.9450   0.8839 0.5456000E-01 1.156000 
1 1 1   22   16   30 o   1.8310   0.5335   1.7450   0.7539   1.9160   0.7552 -0.1710000 1.067000 
1 1 1   22   16   31 o   1.6180   0.5019   1.6640   0.7191   1.5730   0.7004 0.9115000E-01 1.004000 
1 1 1   22   16   32 o   1.6750   0.5100   1.5510   0.7022   1.7980   0.7397 -0.2469000 1.020000 
1 1 1   22   16   33 o   2.3720   0.5460   2.8780   0.7968   1.8660   0.7467 1.012000 1.092000 
1 1 1   22   16   34 o   1.8320   0.5258   1.3800   0.6293   2.2850   0.8424 -0.9045000 1.052000 
1 1 1   22   16   35 o   2.3190   0.5455   1.8150   0.7150   2.8220   0.8241 -1.007000 1.091000 
1 1 1   22   16   36 o   1.5230   0.4753   1.6710   0.6929   1.3750   0.6509 0.2962000 0.9507000 
1 1 1   22   16   37 o   1.7120   0.4903   1.3640   0.6167   2.0600   0.7624 -0.6959000 0.9806000 
1 1 1   22   16   38 o   1.9350   0.5868   1.3240   0.6078   2.5470   1.0040 -1.224000 1.174000 
1 1 1   22   16   39 o   1.4190   0.4767   1.3860   0.6239   1.4530   0.7210 -0.6681000E-01 0.9535000 
1 1 1   22   16   40 o   2.0350   0.5514   1.5390   0.6562   2.5300   0.8862 -0.9907000 1.103000 
1 1 1   22   16   41 o   1.8480   0.5465   1.4710   0.6366   2.2260   0.8884 -0.7551000 1.093000 
1 1 1   22   16   42 o   1.9220   0.5582   1.6920   0.6762   2.1520   0.8884 -0.4598000 1.116000 
1 1 1   22   16   43 f   2.1620   0.5649   1.9680   0.6928   2.3560   0.8924 -0.3882000 1.130000 
1 1 1   22   16   44 o   1.9320   0.5544   1.8850   0.7023   1.9790   0.8579 -0.9432000E-01 1.109000 
1 1 1   22   18    0 o   3.3660   1.0620   3.3660   1.0620   3.3660   1.0620 0.000000 0.000000 
1 1 1   22   18    1 o   2.1830   0.6152   2.3020   0.8361   2.0640   0.9026 0.2381000 1.230000 
1 1 1   22   18    2 f   1.9600   0.5320   2.5580   0.8395   1.3630   0.6538 1.194000 1.064000 
1 1 1   22   18    3 o   1.7960   0.5392   1.3770   0.6577   2.2160   0.8545 -0.8387000 1.078000 
1 1 1   22   18    4 f   2.3770   0.6081   2.8690   0.8527   1.8840   0.8673 0.9841000 1.216000 
1 1 1   22   18    5 o   2.1830   0.6303   1.5480   0.7205   2.8180   1.0340 -1.270000 1.261000 
1 1 1   22   18    6 o   1.9080   0.5639   2.1430   0.8378   1.6720   0.7551 0.4707000 1.128000 
1 1 1   22   18    7 o   2.0330   0.5743   2.2130   0.8364   1.8540   0.7873 0.3590000 1.149000 
1 1 1   22   18    8 o   1.8490   0.5519   1.8640   0.7799   1.8330   0.7810 0.3100000E-01 1.104000 
1 1 1   22   18    9 o   2.6320   0.5897   3.0800   0.8321   2.1850   0.8360 0.8957000 1.179000 
1 1 1   22   18   10 o   1.9120   0.5598   2.1280   0.8314   1.6960   0.7498 0.4326000 1.120000 
1 1 1   22   18   11 o   2.1560   0.5602   2.5980   0.8324   1.7140   0.7500 0.8845000 1.120000 
1 1 1   22   18   12 o   1.8020   0.5274   2.1330   0.7976   1.4720   0.6903 0.6603000 1.055000 
1 1 1   22   18   13 o   1.6510   0.5108   1.8160   0.7502   1.4860   0.6934 0.3302000 1.022000 
1 1 1   22   18   14 o   1.8490   0.5457   1.9490   0.7983   1.7490   0.7443 0.2003000 1.091000 
1 1 1   22   18   15 o   2.2680   0.5807   2.5730   0.8478   1.9630   0.7938 0.6108000 1.161000 
1 1 1   22   18   16 o   1.5220   0.4932   1.5880   0.7114   1.4560   0.6831 0.1317000 0.9863000 
1 1 1   22   18   17 o   1.9240   0.5543   2.0720   0.8008   1.7760   0.7665 0.2958000 1.109000 
1 1 1   22   18   18 o   1.7270   0.5293   1.9630   0.8018   1.4920   0.6911 0.4711000 1.059000 
1 1 1   22   18   19 o   1.3080   0.4426   1.3490   0.6372   1.2680   0.6143 0.8088000E-01 0.8851000 
1 1 1   22   18   20 o   3.0980   0.5389   3.4220   0.7108   2.7730   0.8102 0.6490000 1.078000 
1 1 1   22   18   21 o   1.4080   0.4675   1.2290   0.5972   1.5870   0.7194 -0.3576000 0.9350000 
1 1 1   22   18   22 o   1.8400   0.5431   1.9390   0.7782   1.7420   0.7577 0.1963000 1.086000 
1 1 1   22   18   23 o   1.7030   0.5159   1.4870   0.6710   1.9190   0.7840 -0.4318000 1.032000 
1 1 1   22   18   24 o   1.8880   0.5604   1.9150   0.8103   1.8610   0.7745 0.5356000E-01 1.121000 
1 1 1   22   18   25 o   2.0650   0.5784   2.0860   0.8351   2.0450   0.8004 0.4105000E-01 1.157000 
1 1 1   22   18   26 o   1.7550   0.5217   1.2950   0.6286   2.2140   0.8327 -0.9196000 1.043000 
1 1 1   22   18   27 o   1.9800   0.5553   1.8390   0.7527   2.1200   0.8167 -0.2816000 1.111000 
1 1 1   22   18   28 o   2.2330   0.5981   2.0390   0.7770   2.4270   0.9096 -0.3877000 1.196000 
1 1 1   22   18   29 o   2.1860   0.5983   1.8420   0.7481   2.5310   0.9340 -0.6890000 1.197000 
1 1 1   22   18   30 o   1.9120   0.5606   2.0580   0.7933   1.7660   0.7922 0.2923000 1.121000 
1 1 1   22   18   31 o   1.4050   0.4881   1.5710   0.7648   1.2380   0.6067 0.3328000 0.9762000 
1 1 1   23    1    0 o   1.9650   0.8393   1.9650   0.8393   1.9650   0.8393 0.000000 0.000000 
1 1 1   23    1    1 o   1.9940   0.5739   1.7800   0.7268   2.2070   0.8883 -0.4267000 1.148000 
1 1 1   23    1    2 o   1.6320   0.4934   1.4370   0.6573   1.8270   0.7360 -0.3898000 0.9868000 
1 1 1   23    1    3 o   2.9160   0.4920   2.5530   0.7719   3.2790   0.6103 -0.7258000 0.9840000 
1 1 1   23    1    4 f   2.3280   0.5881   2.6920   0.9287   1.9640   0.7216 0.7277000 1.176000 
1 1 1   23    1    5 f   3.3370   0.4517   3.2770   0.6970   3.3960   0.5749 -0.1184000 0.9035000 
1 1 1   23    1    6 o   1.9510   0.5061   1.6360   0.7067   2.2650   0.7248 -0.6295000 1.012000 
1 1 1   23    1    7 o   2.3290   0.5313   2.1790   0.7850   2.4800   0.7160 -0.3010000 1.063000 
1 1 1   23    1    8 o   2.1960   0.5227   2.6240   0.7736   1.7690   0.7030 0.8548000 1.045000 
1 1 1   23    1    9 o   1.8790   0.5074   1.6290   0.7059   2.1290   0.7290 -0.5001000 1.015000 
1 1 1   23    1   10 o   2.0890   0.5328   2.1950   0.7866   1.9830   0.7190 0.2114000 1.066000 
1 1 1   23    1   11 o   2.0110   0.5393   2.4150   0.7924   1.6080   0.7318 0.8068000 1.079000 
1 1 1   23    1   12 o   1.8270   0.5439   1.5580   0.6947   2.0960   0.8371 -0.5377000 1.088000 
1 1 1   23    1   13 f   3.0220   0.6395   1.5270   0.6830   4.5170   1.0810 -2.990000 1.279000 
1 1 1   23    1   14 o   1.8780   0.5322   1.5610   0.6979   2.1960   0.8037 -0.6345000 1.064000 
1 1 1   23    1   15 o   1.5860   0.4958   1.7080   0.7493   1.4640   0.6495 0.2435000 0.9916000 
1 1 1   23    1   16 o   1.7910   0.5952   2.4380   1.0560   1.1450   0.5505 1.293000 1.190000 
1 1 1   23    1   17 o   1.8940   0.6225   2.3080   1.0620   1.4810   0.6507 0.8269000 1.245000 
1 1 1   23    1   18 o   2.1340   0.5891   2.6890   0.9676   1.5800   0.6721 1.109000 1.178000 
1 1 1   23    1   19 o   2.1330   0.4830   2.8920   0.7399   1.3750   0.6210 1.517000 0.9660000 
1 1 1   23    1   20 o   1.6050   0.4805   1.8410   0.7300   1.3700   0.6251 0.4706000 0.9611000 
1 1 1   23    1   21 o   1.7080   0.4900   2.0160   0.7526   1.4000   0.6279 0.6159000 0.9801000 
1 1 1   23    1   22 o   1.9200   0.5038   2.3310   0.7726   1.5090   0.6467 0.8221000 1.008000 
1 1 1   23    1   23 o   1.9720   0.5084   2.1190   0.7501   1.8240   0.6864 0.2951000 1.017000 
1 1 1   23    1   24 o   2.2030   0.4988   2.6560   0.7321   1.7500   0.6777 0.9061000 0.9976000 
1 1 1   23    1   25 o   2.8320   0.4697   2.8430   0.7114   2.8210   0.6136 0.2272000E-01 0.9395000 
1 1 1   23    1   26 o   1.8090   0.4943   1.7410   0.7160   1.8780   0.6817 -0.1375000 0.9886000 
1 1 1   23    1   27 o   1.8630   0.4962   1.8780   0.7306   1.8480   0.6717 0.2978000E-01 0.9925000 
1 1 1   23    1   28 o   2.2810   0.5013   2.0940   0.7565   2.4680   0.6581 -0.3738000 1.003000 
1 1 1   23    1   29 f   1.6070   0.4747   1.7660   0.7183   1.4480   0.6207 0.3184000 0.9493000 
1 1 1   23    1   30 o   3.5560   0.3867   3.6280   0.5946   3.4850   0.4945 0.1427000 0.7733000 
1 1 1   23    1   31 o   1.5170   0.4645   1.6370   0.6985   1.3970   0.6124 0.2401000 0.9289000 
1 1 1   23    1   32 o   1.9900   0.4917   1.7710   0.7198   2.2090   0.6700 -0.4374000 0.9834000 
1 1 1   23    1   33 o   1.8930   0.4949   2.2430   0.7557   1.5430   0.6390 0.7000000 0.9897000 
1 1 1   23    1   34 o   1.6440   0.4699   2.0490   0.7508   1.2380   0.5653 0.8103000 0.9399000 
1 1 1   23    1   35 o   1.3130   0.4206   1.2930   0.6031   1.3340   0.5865 -0.4178000E-01 0.8413000 
1 1 1   23    1   36 f   1.4780   0.4528   1.6250   0.6904   1.3320   0.5862 0.2936000 0.9057000 
1 1 1   23    1   37 o   1.5850   0.4481   1.3120   0.6065   1.8580   0.6598 -0.5464000 0.8962000 
1 1 1   23    1   38 o   1.6360   0.4514   1.3410   0.6204   1.9300   0.6558 -0.5895000 0.9028000 
1 1 1   23    1   39 o   1.3080   0.4197   1.3590   0.6206   1.2570   0.5651 0.1020000 0.8393000 
1 1 1   23    1   40 o   1.2140   0.3848   1.2610   0.5676   1.1670   0.5198 0.9397000E-01 0.7696000 
1 1 1   23    1   41 o   1.5140   0.4536   1.4290   0.6040   1.6000   0.6768 -0.1708000 0.9071000 
1 1 1   23    1   42 o   1.4940   0.4520   1.5100   0.6317   1.4790   0.6467 0.3180000E-01 0.9041000 
1 1 1   23    1   43 o   1.7040   0.4613   1.5200   0.6303   1.8880   0.6737 -0.3678000 0.9226000 
1 1 1   23    1   44 o   1.3060   0.3929   1.3080   0.5711   1.3040   0.5399 0.3926000E-02 0.7859000 
1 1 1   23    1   45 o   1.7280   0.4546   1.8310   0.7140   1.6240   0.5630 0.2070000 0.9093000 
1 1 1   23    1   46 o   2.1190   0.4216   3.0420   0.6673   1.1960   0.5155 1.846000 0.8432000 
1 1 1   23    1   47 o   1.6750   0.4085   1.3120   0.6018   2.0380   0.5525 -0.7257000 0.8170000 
1 1 1   23    1   48 o   1.6000   0.4922   1.8450   0.8187   1.3550   0.5466 0.4903000 0.9844000 
1 1 1   23    1   49 o   2.8530   0.5164   3.5440   0.8965   2.1610   0.5126 1.383000 1.033000 
1 1 1   23    1   50 o   1.7060   0.5189   2.4190   0.9319   0.9941   0.4568 1.425000 1.038000 
1 1 1   23    1   51 o   1.4490   0.4595   1.6350   0.7605   1.2630   0.5160 0.3724000 0.9190000 
1 1 1   23    1   52 o   2.1080   0.5419   2.9940   0.9583   1.2230   0.5063 1.771000 1.084000 
1 1 1   23    1   53 o   1.6230   0.4978   1.9190   0.8453   1.3260   0.5258 0.5929000 0.9955000 
1 1 1   23    1   54 o   1.8470   0.5381   2.4300   0.9493   1.2630   0.5072 1.167000 1.076000 
1 1 1   23    1   55 o   2.2390   0.5455   2.8760   0.9561   1.6030   0.5258 1.273000 1.091000 
1 1 1   23    1   56 o   1.6740   0.7841   1.6740   0.7841  ?   ?       ?      ? 
1 1 1   23    1   57 o   1.8640   0.4372   2.1700   0.6988   1.5580   0.5257 0.6117000 0.8744000 
1 1 1   23    1   58 o   1.2370   0.3692   1.1260   0.5371   1.3490   0.5066 -0.2231000 0.7383000 
1 1 1   23    1   59 o   1.7390   0.4250   1.7960   0.6717   1.6820   0.5210 0.1137000 0.8500000 
1 1 1   23    1   60 o   1.3470   0.4055   1.6670   0.6730   1.0270   0.4524 0.6403000 0.8110000 
1 1 1   23    1   61 o   1.7360   0.4070   1.6440   0.6546   1.8280   0.4837 -0.1840000 0.8139000 
1 1 1   23    1   62 o   1.1860   0.3747   1.2930   0.5868   1.0790   0.4660 0.2143000 0.7493000 
1 1 1   23    1   63 o   1.3320   0.3931   1.1610   0.5439   1.5030   0.5678 -0.3424000 0.7863000 
1 1 1   23    1   64 o   1.5370   0.4302   1.8730   0.6855   1.2010   0.5199 0.6714000 0.8603000 
1 1 1   23    1   65 o   2.2780   0.5458   3.1900   0.9410   1.3660   0.5534 1.823000 1.092000 
1 1 1   23    1   66 o   2.5530   0.5302   2.4110   0.9322   2.6950   0.5053 -0.2842000 1.060000 
1 1 1   23    1   67 o   3.0950   0.6016   2.7660   1.1210   3.4240   0.4366 -0.6577000 1.203000 
1 1 1   23    1   68 o   2.3730   0.5799   2.2950   1.0150   2.4520   0.5614 -0.1577000 1.160000 
1 1 1   23    1   69 o   1.8670   0.5308   2.7940   0.9605   0.9387   0.4523 1.856000 1.062000 
1 1 1   23    1   70 o   2.2650   0.5595   2.6150   0.9215   1.9160   0.6348 0.6991000 1.119000 
1 1 1   23    3    0 o   1.4670   0.6633   1.4670   0.6633   1.4670   0.6633 0.000000 0.000000 
1 1 1   23    3    1 o   1.8200   0.5166   1.8880   0.7386   1.7520   0.7224 0.1361000 1.033000 
1 1 1   23    3    2 f   1.9110   0.5164   2.3090   0.7863   1.5140   0.6695 0.7946000 1.033000 
1 1 1   23    3    3 o   1.9750   0.5576   2.1460   0.8459   1.8040   0.7268 0.3428000 1.115000 
1 1 1   23    3    4 o   2.6750   0.6086   3.5700   0.9793   1.7790   0.7230 1.790000 1.217000 
1 1 1   23    3    5 o   2.2860   0.5309   2.9020   0.7754   1.6700   0.7253 1.232000 1.062000 
1 1 1   23    3    6 o   2.2500   0.4975   1.4390   0.6576   3.0610   0.7468 -1.622000 0.9951000 
1 1 1   23    3    7 o   1.5620   0.4939   1.5420   0.7133   1.5820   0.6833 -0.3932000E-01 0.9877000 
1 1 1   23    3    8 o   3.0820   0.6045   2.8560   0.8600   3.3070   0.8497 -0.4515000 1.209000 
1 1 1   23    3    9 o   3.5970   0.6226   3.2000   0.7067   3.9940   1.0250 -0.7945000 1.245000 
1 1 1   23    3   10 o   2.8930   0.6616   1.8840   0.7813   3.9030   1.0680 -2.019000 1.323000 
1 1 1   23    3   11 o   2.0790   0.5577   1.7920   0.7618   2.3670   0.8146 -0.5754000 1.115000 
1 1 1   23    3   12 o   1.8540   0.5236   1.6630   0.7317   2.0450   0.7491 -0.3816000 1.047000 
1 1 1   23    3   13 o   2.3420   0.5535   2.7700   0.8255   1.9140   0.7374 0.8564000 1.107000 
1 1 1   23    3   14 o   2.0230   0.5483   2.2540   0.8278   1.7930   0.7193 0.4619000 1.097000 
1 1 1   23    3   15 o   2.1230   0.5537   2.3270   0.8368   1.9190   0.7253 0.4088000 1.107000 
1 1 1   23    3   16 o   2.6390   0.5648   2.5850   0.8725   2.6920   0.7175 -0.1077000 1.130000 
1 1 1   23    3   17 o   3.5630   0.5541   4.1680   0.8990   2.9580   0.6479 1.210000 1.108000 
1 1 1   23    3   18 o   1.6640   0.5341   1.9210   0.8672   1.4060   0.6235 0.5150000 1.068000 
1 1 1   23    3   19 o   2.1610   0.5457   2.1190   0.8229   2.2030   0.7168 -0.8373000E-01 1.091000 
1 1 1   23    3   20 o   2.3130   0.5145   3.1080   0.7953   1.5180   0.6529 1.590000 1.029000 
1 1 1   23    3   21 o   2.8520   0.5534   2.8100   0.8676   2.8940   0.6871 -0.8381000E-01 1.107000 
1 1 1   23    3   22 o   1.8340   0.5301   2.2670   0.8504   1.4000   0.6330 0.8675000 1.060000 
1 1 1   23    3   23 o   2.7430   0.5475   2.8790   0.8604   2.6060   0.6774 0.2733000 1.095000 
1 1 1   23    3   24 o   1.9860   0.5725   2.6760   0.9804   1.2950   0.5916 1.381000 1.145000 
1 1 1   23    3   25 o   2.3430   0.6138   2.4450   1.0090   2.2410   0.6995 0.2045000 1.228000 
1 1 1   23    3   26 o   3.1270   0.6174   3.5370   1.0570   2.7170   0.6386 0.8200000 1.235000 
1 1 1   23    3   27 o   1.9750   0.5853   2.1850   0.9535   1.7660   0.6791 0.4194000 1.171000 
1 1 1   23    3   28 o   3.1250   0.4905   2.7630   0.8370   3.4860   0.5116 -0.7232000 0.9810000 
1 1 1   23    3   29 o   1.4050   0.4522   1.4540   0.6692   1.3550   0.6084 0.9893000E-01 0.9044000 
1 1 1   23    3   30 o   3.5460   0.5277   3.4320   0.9396   3.6600   0.4805 -0.2282000 1.055000 
1 1 1   23    3   31 o   1.8930   0.5375   1.8930   0.8330   1.8930   0.6794 0.4265000E-03 1.075000 
1 1 1   23    3   32 o   3.0500   0.5420   2.9290   0.9390   3.1720   0.5415 -0.2428000 1.084000 
1 1 1   23    3   33 o   2.2740   0.5885   2.6060   0.9593   1.9420   0.6821 0.6633000 1.177000 
1 1 1   23    3   34 o   3.3090   0.6364   3.1620   0.9627   3.4560   0.8326 -0.2942000 1.273000 
1 1 1   23    3   35 o   1.8780   0.5820   1.9910   0.8587   1.7640   0.7860 0.2270000 1.164000 
1 1 1   23    3   36 o   2.4770   0.5230   3.6250   0.8686   1.3300   0.5827 2.295000 1.046000 
1 1 1   23    3   37 o   1.6240   0.5131   1.8430   0.8353   1.4060   0.5960 0.4373000 1.026000 
1 1 1   23    3   38 o   1.9890   0.5509   2.0580   0.8797   1.9200   0.6633 0.1385000 1.102000 
1 1 1   23    3   39 o   2.3460   0.4920   2.1240   0.7679   2.5690   0.6153 -0.4454000 0.9840000 
1 1 1   23    3   40 o   1.9980   0.4912   2.5950   0.7771   1.4010   0.6009 1.194000 0.9824000 
1 1 1   23    3   41 o   1.5560   0.4429   1.6480   0.7073   1.4630   0.5331 0.1851000 0.8857000 
1 1 1   23    3   42 o   1.6480   0.3955   1.2950   0.6214   2.0010   0.4895 -0.7063000 0.7910000 
1 1 1   23    3   43 f   2.4140   0.4594   2.2360   0.8468   2.5910   0.3565 -0.3546000 0.9188000 
1 1 1   23    3   44 o   1.2550   0.4162   1.5460   0.7138   0.9643   0.4283 0.5813000 0.8325000 
1 1 1   23    3   45 f   1.9340   0.4385   2.4360   0.7454   1.4320   0.4621 1.004000 0.8770000 
1 1 1   23    3   46 o   1.5370   0.4347   1.7500   0.7038   1.3230   0.5102 0.4271000 0.8693000 
1 1 1   23    3   47 o   1.8750   0.5823   1.5990   0.6874   2.1510   0.9400 -0.5515000 1.165000 
1 1 1   23    3   48 o   1.8110   0.5631   1.7490   0.7131   1.8720   0.8717 -0.1231000 1.126000 
1 1 1   23    3   49 o   2.4770   0.5446   2.9910   0.6875   1.9640   0.8449 1.028000 1.089000 
1 1 1   23    3   50 o   1.8100   0.5469   1.6640   0.6967   1.9570   0.8432 -0.2923000 1.094000 
1 1 1   23    3   51 o   1.9770   0.5405   2.3220   0.7667   1.6320   0.7621 0.6902000 1.081000 
1 1 1   23    3   52 o   2.1120   0.5590   1.4570   0.6531   2.7680   0.9075 -1.311000 1.118000 
1 1 1   23    3   53 o   2.1140   0.5745   2.1160   0.7519   2.1120   0.8688 0.4251000E-02 1.149000 
1 1 1   23    3   54 o   1.9380   0.5609   1.5160   0.6651   2.3590   0.9032 -0.8430000 1.122000 
1 1 1   23    3   55 o   2.0140   0.5444   2.2630   0.7482   1.7640   0.7911 0.4992000 1.089000 
1 1 1   23    3   56 o   1.7360   0.5394   1.5420   0.6765   1.9310   0.8404 -0.3892000 1.079000 
1 1 1   23    3   57 o   1.3620   0.4620   1.1760   0.5669   1.5490   0.7296 -0.3725000 0.9239000 
1 1 1   23    3   58 o   1.5910   0.5113   1.4540   0.6528   1.7270   0.7871 -0.2723000 1.023000 
1 1 1   23    3   59 o   1.8360   0.5510   1.4940   0.6649   2.1790   0.8788 -0.6850000 1.102000 
1 1 1   23    3   60 f   1.7730   0.5490   1.3730   0.6267   2.1730   0.9015 -0.8003000 1.098000 
1 1 1   23    3   61 o   2.0180   0.5778   1.7410   0.7125   2.2950   0.9099 -0.5535000 1.156000 
1 1 1   23    3   62 o   1.8320   0.5543   1.3800   0.6325   2.2850   0.9104 -0.9046000 1.109000 
1 1 1   23    3   63 o   1.9760   0.5736   1.6400   0.6895   2.3110   0.9167 -0.6713000 1.147000 
1 1 1   23    3   64 o   2.0170   0.5774   1.7450   0.7045   2.2890   0.9151 -0.5442000 1.155000 
1 1 1   23    3   65 o   2.9210   0.6817   1.7250   0.7072   4.1170   1.1660 -2.392000 1.363000 
1 1 1   23    3   66 o   2.0350   0.6333   1.4300   0.6360   2.6400   1.0950 -1.209000 1.267000 
1 1 1   23    3   67 o   1.9660   0.5767   1.8830   0.7469   2.0480   0.8789 -0.1648000 1.153000 
1 1 1   23    3   68 o   1.5050   0.4943   1.5100   0.6777   1.5010   0.7197 0.9567000E-02 0.9885000 
1 1 1   23    3   69 o   2.2370   0.5717   1.4530   0.6752   3.0210   0.9228 -1.568000 1.143000 
1 1 1   23    5    0 o   1.8850   0.7512   1.8850   0.7512   1.8850   0.7512 0.000000 0.000000 
1 1 1   23    5    1 o   2.0840   0.5157   1.5970   0.6959   2.5700   0.7611 -0.9722000 1.031000 
1 1 1   23    5    2 o   1.8470   0.5230   1.7040   0.7225   1.9900   0.7563 -0.2854000 1.046000 
1 1 1   23    5    3 o   2.1750   0.5794   2.1220   0.8265   2.2290   0.8122 -0.1078000 1.159000 
1 1 1   23    5    4 o   1.9980   0.5384   2.5260   0.8389   1.4700   0.6750 1.056000 1.077000 
1 1 1   23    5    5 o   2.6390   0.5727   2.4570   0.8040   2.8210   0.8159 -0.3640000 1.145000 
1 1 1   23    5    6 o   1.8670   0.5083   2.4790   0.8238   1.2540   0.5956 1.225000 1.017000 
1 1 1   23    5    7 o   3.9840   0.5192   3.3320   0.8199   4.6350   0.6373 -1.303000 1.038000 
1 1 1   23    5    8 o   1.8890   0.5480   1.2980   0.6168   2.4790   0.9059 -1.181000 1.096000 
1 1 1   23    5    9 o   3.0530   0.5511   3.0950   0.7143   3.0110   0.8394 0.8316000E-01 1.102000 
1 1 1   23    5   10 o   2.1000   0.5584   2.2610   0.8345   1.9400   0.7422 0.3208000 1.117000 
1 1 1   23    5   11 o   2.6250   0.5206   3.5690   0.7587   1.6810   0.7130 1.887000 1.041000 
1 1 1   23    5   12 o   2.1240   0.5366   2.0220   0.7673   2.2260   0.7504 -0.2037000 1.073000 
1 1 1   23    5   13 o   2.7310   0.5061   3.1220   0.6822   2.3390   0.7479 0.7826000 1.012000 
1 1 1   23    5   14 o   2.1370   0.5319   2.1340   0.7585   2.1390   0.7458 -0.5505000E-02 1.064000 
1 1 1   23    5   15 o   2.0280   0.5294   1.9600   0.7588   2.0950   0.7386 -0.1354000 1.059000 
1 1 1   23    5   16 o   1.7850   0.4716   1.2560   0.6019   2.3130   0.7263 -1.056000 0.9432000 
1 1 1   23    5   17 o   2.0930   0.5900   2.3650   0.9405   1.8210   0.7126 0.5446000 1.180000 
1 1 1   23    5   18 o   2.4670   0.6146   2.7930   0.9977   2.1410   0.7179 0.6521000 1.229000 
1 1 1   23    5   19 o   2.0450   0.5448   2.4710   0.8515   1.6190   0.6797 0.8523000 1.090000 
1 1 1   23    5   20 o   1.7910   0.5126   2.2990   0.8353   1.2840   0.5945 1.015000 1.025000 
1 1 1   23    5   21 o   2.6840   0.6318   2.8380   1.0310   2.5300   0.7305 0.3085000 1.264000 
1 1 1   23    5   22 o   1.9390   0.5963   2.3350   0.9834   1.5430   0.6747 0.7922000 1.193000 
1 1 1   23    5   23 o   2.4320   0.6356   2.7530   1.0490   2.1120   0.7177 0.6415000 1.271000 
1 1 1   23    5   24 o   1.6580   0.5170   1.5610   0.7658   1.7560   0.6949 -0.1948000 1.034000 
1 1 1   23    5   25 o   1.9850   0.5969   2.2770   0.9844   1.6920   0.6754 0.5841000 1.194000 
1 1 1   23    5   26 o   2.0580   0.5933   2.4820   0.9840   1.6330   0.6632 0.8486000 1.187000 
1 1 1   23    5   27 f   2.8570   0.6188   3.0420   1.0380   2.6720   0.6747 0.3698000 1.238000 
1 1 1   23    5   28 o   1.7290   0.5419   1.8740   0.8587   1.5840   0.6611 0.2905000 1.084000 
1 1 1   23    5   29 o   1.9400   0.5512   1.8430   0.8498   2.0360   0.7022 -0.1929000 1.102000 
1 1 1   23    5   30 o   2.1110   0.6110   2.8000   1.0130   1.4230   0.6829 1.377000 1.222000 
1 1 1   23    5   31 o   3.0520   0.6794   3.4540   1.0130   2.6490   0.9051 0.8049000 1.359000 
1 1 1   23    5   32 o   1.9640   0.5361   1.7220   0.8147   2.2060   0.6970 -0.4843000 1.072000 
1 1 1   23    5   33 o   2.1160   0.6030   2.6130   1.0140   1.6180   0.6529 0.9957000 1.206000 
1 1 1   23    5   34 o   3.1620   0.6034   3.4760   1.0500   2.8490   0.5955 0.6269000 1.207000 
1 1 1   23    5   35 o   1.9190   0.5773   2.0430   0.9203   1.7960   0.6972 0.2463000 1.155000 
1 1 1   23    5   36 o   2.3480   0.5967   2.2860   0.9752   2.4100   0.6880 -0.1245000 1.193000 
1 1 1   23    5   37 f   2.3340   0.6083   2.5240   1.0240   2.1440   0.6570 0.3805000 1.217000 
1 1 1   23    5   38 o   1.5590   0.4788   1.6410   0.7379   1.4780   0.6103 0.1628000 0.9576000 
1 1 1   23    5   39 o   1.4530   0.4434   1.3230   0.6408   1.5830   0.6131 -0.2600000 0.8868000 
1 1 1   23    5   40 o   1.4280   0.4631   1.8790   0.7999   0.9759   0.4668 0.9035000 0.9261000 
1 1 1   23    5   41 o   2.5700   0.6203   2.4890   0.8578   2.6510   0.8963 -0.1620000 1.241000 
1 1 1   23    5   42 o   2.9440   0.6268   2.5720   0.9059   3.3160   0.8667 -0.7447000 1.254000 
1 1 1   23    5   43 o   2.4150   0.6146   2.8710   0.9047   1.9580   0.8320 0.9131000 1.229000 
1 1 1   23    5   44 o   2.4600   0.5970   1.9440   0.7986   2.9750   0.8876 -1.031000 1.194000 
1 1 1   23    5   45 o   2.1800   0.5805   1.8530   0.7431   2.5070   0.8921 -0.6535000 1.161000 
1 1 1   23    5   46 o   2.1770   0.5675   2.4500   0.7741   1.9040   0.8300 0.5463000 1.135000 
1 1 1   23    5   47 f   1.9410   0.5993   1.5640   0.6881   2.3190   0.9814 -0.7551000 1.199000 
1 1 1   23    5   48 o   2.2860   0.6187   1.3580   0.6297   3.2150   1.0650 -1.857000 1.237000 
1 1 1   23    5   49 o   1.5270   0.4883   1.6750   0.7139   1.3800   0.6666 0.2954000 0.9767000 
1 1 1   23    5   50 o   2.0000   0.5282   2.4940   0.7797   1.5070   0.7129 0.9864000 1.056000 
1 1 1   23    5   51 o   2.1720   0.5545   2.5670   0.7765   1.7780   0.7917 0.7887000 1.109000 
1 1 1   23    5   52 o   2.6790   0.5676   2.9990   0.6993   2.3590   0.8942 0.6404000 1.135000 
1 1 1   23    5   53 o   2.4950   0.6069   2.4030   0.7796   2.5860   0.9304 -0.1830000 1.214000 
1 1 1   23    5   54 o   2.2420   0.6423   1.8310   0.7319   2.6520   1.0560 -0.8218000 1.285000 
1 1 1   23    5   55 o   1.9540   0.5536   1.3380   0.6251   2.5700   0.9139 -1.232000 1.107000 
1 1 1   23    5   56 o   2.7740   0.6078   2.4840   0.7857   3.0650   0.9276 -0.5816000 1.216000 
1 1 1   23    5   57 o   1.5360   0.4988   1.5710   0.6927   1.5000   0.7179 0.7072000E-01 0.9976000 
1 1 1   23    5   58 o   1.5970   0.5069   1.6350   0.6995   1.5600   0.7340 0.7563000E-01 1.014000 
1 1 1   23    5   59 o   1.7430   0.5298   1.8340   0.7401   1.6520   0.7584 0.1827000 1.060000 
1 1 1   23    5   60 o   1.7430   0.5301   1.3740   0.6363   2.1110   0.8481 -0.7371000 1.060000 
1 1 1   23    5   61 o   1.8140   0.5551   1.7180   0.7255   1.9110   0.8403 -0.1927000 1.110000 
1 1 1   23    5   62 o   1.9540   0.5531   2.2290   0.7875   1.6800   0.7767 0.5500000 1.106000 
1 1 1   23    5   63 o   2.0370   0.6133   1.8420   0.7343   2.2320   0.9825 -0.3897000 1.227000 
1 1 1   23    5   64 f   3.2330   0.6674   2.4340   0.7685   4.0330   1.0910 -1.599000 1.335000 
1 1 1   23    5   65 o   2.2360   0.5850   2.3240   0.7746   2.1490   0.8768 0.1749000 1.170000 
1 1 1   23    5   66 f   1.4470   0.4700   1.6540   0.7132   1.2400   0.6123 0.4148000 0.9400000 
1 1 1   23    5   67 o   1.8590   0.5757   1.8950   0.8122   1.8230   0.8162 0.7216000E-01 1.151000 
1 1 1   23    7    0 o   1.8650   0.7364   1.8650   0.7364   1.8650   0.7364 0.000000 0.000000 
1 1 1   23    7    1 o   1.6030   0.4899   1.5300   0.6751   1.6760   0.7102 -0.1453000 0.9798000 
1 1 1   23    7    2 o   1.8750   0.5263   1.7240   0.7314   2.0260   0.7570 -0.3013000 1.053000 
1 1 1   23    7    3 f   1.6640   0.4998   1.4220   0.6702   1.9050   0.7416 -0.4832000 0.9996000 
1 1 1   23    7    4 o   2.6250   0.6232   2.7950   0.9919   2.4550   0.7548 0.3396000 1.246000 
1 1 1   23    7    5 o   3.0430   0.6096   2.9090   1.0030   3.1760   0.6939 -0.2667000 1.219000 
1 1 1   23    7    6 o   2.4000   0.5450   2.1460   0.7985   2.6550   0.7419 -0.5087000 1.090000 
1 1 1   23    7    7 o   2.3010   0.5575   2.2130   0.8084   2.3900   0.7680 -0.1765000 1.115000 
1 1 1   23    7    8 o   2.0700   0.5728   2.0350   0.7907   2.1060   0.8291 -0.7141000E-01 1.146000 
1 1 1   23    7    9 o   1.7910   0.5440   1.6560   0.7315   1.9260   0.8053 -0.2702000 1.088000 
1 1 1   23    7   10 o   2.3680   0.5680   2.0320   0.8635   2.7030   0.7381 -0.6717000 1.136000 
1 1 1   23    7   11 o   2.2180   0.5944   2.4750   0.9294   1.9620   0.7413 0.5128000 1.189000 
1 1 1   23    7   12 o   1.8140   0.5308   2.1340   0.8018   1.4940   0.6959 0.6402000 1.062000 
1 1 1   23    7   13 o   2.0310   0.5564   2.1610   0.7847   1.9000   0.7889 0.2617000 1.113000 
1 1 1   23    7   14 o   2.8540   0.5133   3.4150   0.6683   2.2920   0.7793 1.123000 1.027000 
1 1 1   23    7   15 o   1.7820   0.4984   1.4210   0.6574   2.1430   0.7491 -0.7215000 0.9967000 
1 1 1   23    7   16 o   3.3190   0.5273   2.7090   0.8824   3.9290   0.5775 -1.220000 1.055000 
1 1 1   23    7   17 o   1.7330   0.5186   1.5990   0.7431   1.8660   0.7237 -0.2668000 1.037000 
1 1 1   23    7   18 o   1.4240   0.4597   1.2820   0.6176   1.5660   0.6811 -0.2840000 0.9194000 
1 1 1   23    7   19 o   1.6700   0.4887   1.3120   0.6266   2.0270   0.7502 -0.7142000 0.9775000 
1 1 1   23    7   20 o   2.5950   0.5797   2.2310   0.8125   2.9590   0.8271 -0.7279000 1.159000 
1 1 1   23    7   21 o   2.4720   0.5743   2.0280   0.7934   2.9170   0.8307 -0.8893000 1.149000 
1 1 1   23    7   22 o   2.9250   0.5532   2.9770   0.7629   2.8720   0.8013 0.1057000 1.106000 
1 1 1   23    7   23 o   2.4000   0.5485   2.7030   0.7951   2.0970   0.7558 0.6068000 1.097000 
1 1 1   23    7   24 o   2.0310   0.5378   1.8790   0.7598   2.1830   0.7614 -0.3035000 1.076000 
1 1 1   23    7   25 o   2.3880   0.4961   1.6640   0.7174   3.1120   0.6856 -1.448000 0.9923000 
1 1 1   23    7   26 o   2.4640   0.5458   2.2810   0.7917   2.6480   0.7516 -0.3663000 1.092000 
1 1 1   23    7   27 f   3.3400   0.6011   2.7930   1.0620   3.8870   0.5642 -1.093000 1.202000 
1 1 1   23    7   28 o   1.7730   0.5567   1.7950   0.8494   1.7500   0.7199 0.4536000E-01 1.113000 
1 1 1   23    7   29 o   1.7210   0.5029   1.7990   0.7350   1.6430   0.6866 0.1558000 1.006000 
1 1 1   23    7   30 o   2.7470   0.7462   2.8260   1.0850   2.6670   1.0250 0.1589000 1.492000 
1 1 1   23    7   31 o   1.9160   0.6009   1.3300   0.6649   2.5020   1.0010 -1.172000 1.202000 
1 1 1   23    7   32 o   4.1400   0.5705   4.4020   0.9968   3.8780   0.5550 0.5234000 1.141000 
1 1 1   23    7   33 o   2.0580   0.6095   2.2800   0.9932   1.8350   0.7068 0.4451000 1.219000 
1 1 1   23    7   34 o   3.0360   0.6175   2.9970   1.1110   3.0760   0.5395 -0.7930000E-01 1.235000 
1 1 1   23    7   35 o   2.3580   0.6003   2.5890   1.0220   2.1270   0.6307 0.4624000 1.201000 
1 1 1   23    7   36 o   2.4170   0.6126   3.2800   1.0610   1.5530   0.6128 1.727000 1.225000 
1 1 1   23    7   37 o   1.6680   0.4990   1.9040   0.8169   1.4310   0.5734 0.4727000 0.9980000 
1 1 1   23    7   38 o   1.8020   0.5036   1.9540   0.8291   1.6490   0.5719 0.3051000 1.007000 
1 1 1   23    7   39 o   2.0890   0.5224   2.4660   0.9018   1.7110   0.5275 0.7546000 1.045000 
1 1 1   23    7   40 o   2.1610   0.6142   2.2620   0.8764   2.0600   0.8609 0.2024000 1.228000 
1 1 1   23    7   41 o   2.4040   0.6618   2.5720   0.9796   2.2360   0.8902 0.3354000 1.324000 
1 1 1   23    7   42 o   1.6710   0.5483   1.5770   0.7524   1.7640   0.7979 -0.1867000 1.097000 
1 1 1   23    7   43 o   1.8750   0.5838   1.7230   0.8000   2.0280   0.8504 -0.3052000 1.168000 
1 1 1   23    7   44 o   1.8600   0.5655   1.6640   0.7389   2.0550   0.8561 -0.3908000 1.131000 
1 1 1   23    7   45 o   2.5240   0.6251   2.2630   0.8426   2.7850   0.9236 -0.5215000 1.250000 
1 1 1   23    7   46 o   1.9720   0.6087   1.9770   0.8056   1.9660   0.9127 0.1109000E-01 1.217000 
1 1 1   23    7   47 o   2.0110   0.6193   1.7890   0.7695   2.2320   0.9705 -0.4432000 1.239000 
1 1 1   23    7   48 o   2.4000   0.6164   2.4390   0.8437   2.3610   0.8988 0.7800000E-01 1.233000 
1 1 1   23    7   49 o   1.9870   0.5746   1.5300   0.7042   2.4450   0.9082 -0.9150000 1.149000 
1 1 1   23    7   50 o   2.4450   0.6280   2.2570   0.8502   2.6340   0.9244 -0.3770000 1.256000 
1 1 1   23    7   51 o   2.1190   0.5904   1.6430   0.7368   2.5950   0.9226 -0.9522000 1.181000 
1 1 1   23    7   52 o   2.1180   0.5815   2.4390   0.8387   1.7980   0.8057 0.6409000 1.163000 
1 1 1   23    7   53 f   2.3730   0.6129   2.5780   0.8493   2.1680   0.8840 0.4101000 1.226000 
1 1 1   23    7   54 o   2.1930   0.6082   1.8330   0.7789   2.5530   0.9344 -0.7196000 1.216000 
1 1 1   23    7   55 o   1.9990   0.5946   1.8690   0.7911   2.1290   0.8879 -0.2601000 1.189000 
1 1 1   23    7   56 f   1.7820   0.5601   1.6580   0.7418   1.9060   0.8395 -0.2479000 1.120000 
1 1 1   23    7   57 o   2.0460   0.5913   1.5730   0.7160   2.5180   0.9412 -0.9447000 1.183000 
1 1 1   23    7   58 o   2.1940   0.5868   1.5210   0.6993   2.8670   0.9425 -1.346000 1.174000 
1 1 1   23    7   59 o   1.9860   0.5625   2.4380   0.8561   1.5330   0.7297 0.9044000 1.125000 
1 1 1   23    7   60 o   4.4700   0.5996   4.1230   0.6611   4.8170   1.0010 -0.6935000 1.199000 
1 1 1   23    7   61 f   2.7750   0.7111   2.4580   0.8617   3.0920   1.1320 -0.6347000 1.422000 
1 1 1   23    7   62 o   2.1950   0.6071   2.0380   0.8254   2.3530   0.8905 -0.3151000 1.214000 
1 1 1   23    7   63 o   1.7610   0.5415   1.9870   0.8079   1.5340   0.7214 0.4528000 1.083000 
1 1 1   23    7   64 o   1.7730   0.5488   1.4500   0.6623   2.0960   0.8752 -0.6456000 1.098000 
1 1 1   23    7   65 o   2.2580   0.6051   2.5590   0.8550   1.9570   0.8566 0.6019000 1.210000 
1 1 1   23    9    0 o   2.3170   0.8050   2.3170   0.8050   2.3170   0.8050 0.000000 0.000000 
1 1 1   23    9    1 o   1.7310   0.5221   1.8250   0.7555   1.6360   0.7208 0.1884000 1.044000 
1 1 1   23    9    2 o   2.8330   0.5614   2.6540   0.7970   3.0120   0.7908 -0.3583000 1.123000 
1 1 1   23    9    3 o   2.1380   0.5276   1.5560   0.7002   2.7190   0.7894 -1.163000 1.055000 
1 1 1   23    9    4 o   2.0440   0.5543   1.7620   0.7462   2.3250   0.8198 -0.5639000 1.109000 
1 1 1   23    9    5 o   2.4290   0.6559   2.7980   1.0480   2.0600   0.7888 0.7381000 1.312000 
1 1 1   23    9    6 o   1.8780   0.5822   2.3040   0.9610   1.4520   0.6574 0.8512000 1.164000 
1 1 1   23    9    7 o   1.5000   0.4936   1.4670   0.7196   1.5340   0.6758 -0.6672000E-01 0.9872000 
1 1 1   23    9    8 o   3.1640   0.4767   4.2910   0.5504   2.0370   0.7786 2.254000 0.9535000 
1 1 1   23    9    9 o   1.7430   0.5284   1.3150   0.6233   2.1720   0.8534 -0.8567000 1.057000 
1 1 1   23    9   10 o   1.9890   0.5487   1.5050   0.6740   2.4730   0.8660 -0.9681000 1.097000 
1 1 1   23    9   11 o   1.9370   0.5134   2.3760   0.7697   1.4980   0.6796 0.8788000 1.027000 
1 1 1   23    9   12 o   1.7650   0.5011   2.1430   0.7690   1.3860   0.6428 0.7570000 1.002000 
1 1 1   23    9   13 o   2.4870   0.5492   2.6730   0.7533   2.3010   0.7992 0.3724000 1.098000 
1 1 1   23    9   14 o   2.8480   0.5579   3.1070   0.7628   2.5900   0.8142 0.5172000 1.116000 
1 1 1   23    9   15 o   1.7200   0.5164   1.6140   0.7120   1.8260   0.7482 -0.2119000 1.033000 
1 1 1   23    9   16 o   2.8080   0.5967   3.1350   0.7641   2.4810   0.9168 0.6538000 1.193000 
1 1 1   23    9   17 o   2.2120   0.5717   2.0290   0.7262   2.3950   0.8832 -0.3668000 1.143000 
1 1 1   23    9   18 o   1.8310   0.5128   2.0910   0.7466   1.5710   0.7032 0.5203000 1.026000 
1 1 1   23    9   19 o   2.3920   0.5771   2.3220   0.7438   2.4610   0.8827 -0.1382000 1.154000 
1 1 1   23    9   20 o   1.9520   0.5312   2.2040   0.7423   1.7000   0.7599 0.5043000 1.062000 
1 1 1   23    9   21 o   1.5550   0.4635   1.1100   0.5392   2.0000   0.7540 -0.8900000 0.9269000 
1 1 1   23    9   22 o   1.8070   0.5140   1.6770   0.6961   1.9360   0.7565 -0.2595000 1.028000 
1 1 1   23    9   23 o   1.3030   0.4275   1.4850   0.6554   1.1200   0.5491 0.3654000 0.8550000 
1 1 1   23    9   24 o   2.5950   0.5729   2.4640   0.7788   2.7270   0.8405 -0.2632000 1.146000 
1 1 1   23    9   25 f   1.6030   0.4886   1.2530   0.5894   1.9530   0.7793 -0.7008000 0.9771000 
1 1 1   23    9   26 o   2.5130   0.5431   2.4850   0.7331   2.5410   0.8015 -0.5593000E-01 1.086000 
1 1 1   23    9   27 o   1.5590   0.4678   1.8130   0.7157   1.3050   0.6026 0.5070000 0.9356000 
1 1 1   23    9   28 o   1.5770   0.4702   1.6800   0.6884   1.4740   0.6407 0.2056000 0.9404000 
1 1 1   23    9   29 o   1.9780   0.6096   2.6890   1.0690   1.2660   0.5860 1.423000 1.219000 
1 1 1   23    9   30 o   1.6910   0.5437   1.9670   0.8965   1.4160   0.6153 0.5514000 1.087000 
1 1 1   23    9   31 f   1.5780   0.4673   1.5520   0.6635   1.6050   0.6583 -0.5274000E-01 0.9346000 
1 1 1   23    9   32 o   2.0560   0.5613   1.8930   0.7001   2.2190   0.8777 -0.3262000 1.123000 
1 1 1   23    9   33 o   2.1020   0.5588   2.0850   0.7089   2.1190   0.8638 -0.3443000E-01 1.118000 
1 1 1   23    9   34 o   1.3430   0.4208   1.5330   0.6480   1.1530   0.5370 0.3794000 0.8416000 
1 1 1   23    9   35 f   2.8900   0.4018   3.1590   0.5283   2.6210   0.6056 0.5385000 0.8036000 
1 1 1   23    9   36 o   1.6100   0.4466   1.5750   0.6368   1.6440   0.6263 -0.6983000E-01 0.8932000 
1 1 1   23    9   37 o   1.4850   0.4162   1.1800   0.5452   1.7910   0.6291 -0.6109000 0.8325000 
1 1 1   23    9   38 o   1.2920   0.3965   1.3410   0.5767   1.2430   0.5443 0.9741000E-01 0.7930000 
1 1 1   23    9   39 o   1.9190   0.5101   2.0270   0.8364   1.8120   0.5840 0.2154000 1.020000 
1 1 1   23    9   40 f   2.0600   0.5696   2.8140   1.0090   1.3060   0.5294 1.508000 1.139000 
1 1 1   23    9   41 o   1.8160   0.5830   1.8590   0.8495   1.7730   0.7987 0.8609000E-01 1.166000 
1 1 1   23    9   42 o   1.9580   0.5802   2.0770   0.8337   1.8390   0.8072 0.2374000 1.160000 
1 1 1   23    9   43 o   2.4850   0.6262   2.1580   0.8582   2.8110   0.9122 -0.6535000 1.252000 
1 1 1   23    9   44 o   1.8340   0.5978   1.7010   0.7736   1.9660   0.9115 -0.2645000 1.196000 
1 1 1   23    9   45 o   2.4310   0.7029   2.0670   0.8563   2.7950   1.1150 -0.7287000 1.406000 
1 1 1   23    9   46 o   1.7710   0.5612   1.6340   0.7452   1.9080   0.8392 -0.2737000 1.122000 
1 1 1   23    9   47 o   1.8990   0.5738   2.0320   0.8259   1.7670   0.7969 0.2650000 1.148000 
1 1 1   23    9   48 o   2.3270   0.6164   2.1190   0.8440   2.5350   0.8985 -0.4154000 1.233000 
1 1 1   23    9   49 o   2.0450   0.5822   1.6040   0.7310   2.4860   0.9063 -0.8820000 1.164000 
1 1 1   23    9   50 f   1.8360   0.5608   1.9620   0.8065   1.7090   0.7795 0.2527000 1.122000 
1 1 1   23    9   51 o   2.8830   0.5781   3.6320   0.7585   2.1330   0.8727 1.499000 1.156000 
1 1 1   23    9   52 o   1.7000   0.5416   1.7870   0.7716   1.6130   0.7602 0.1737000 1.083000 
1 1 1   23    9   53 o   1.9890   0.5875   1.7190   0.7507   2.2590   0.9039 -0.5400000 1.175000 
1 1 1   23    9   54 o   2.4220   0.6030   2.8610   0.8493   1.9840   0.8561 0.8772000 1.206000 
1 1 1   23    9   55 f   2.3090   0.6219   2.3630   0.8503   2.2550   0.9078 0.1073000 1.244000 
1 1 1   23    9   56 o   2.1920   0.6268   2.3320   0.8511   2.0510   0.9203 0.2812000 1.254000 
1 1 1   23    9   57 o   2.2910   0.6419   1.5290   0.7092   3.0520   1.0700 -1.523000 1.284000 
1 1 1   23    9   58 o   2.4280   0.5815   3.0530   0.8488   1.8040   0.7950 1.248000 1.163000 
1 1 1   23    9   59 o   2.3760   0.5817   2.9600   0.8555   1.7910   0.7883 1.169000 1.163000 
1 1 1   23    9   60 o   1.9520   0.5786   2.0540   0.8177   1.8500   0.8188 0.2044000 1.157000 
1 1 1   23    9   61 o   1.9230   0.5774   2.0080   0.8111   1.8370   0.8220 0.1716000 1.155000 
1 1 1   23   11    0 o   3.5050   0.7301   3.5050   0.7301   3.5050   0.7301 0.000000 0.000000 
1 1 1   23   11    1 o   1.7800   0.5328   2.0480   0.8063   1.5120   0.6968 0.5365000 1.066000 
1 1 1   23   11    2 o   2.7700   0.5794   2.7810   0.8163   2.7590   0.8226 0.2148000E-01 1.159000 
1 1 1   23   11    3 o   3.3310   0.5172   2.7430   0.8188   3.9190   0.6320 -1.176000 1.034000 
1 1 1   23   11    4 o   1.6580   0.5134   1.7170   0.7424   1.5990   0.7094 0.1184000 1.027000 
1 1 1   23   11    5 o   2.4250   0.5761   2.6440   0.8073   2.2060   0.8221 0.4378000 1.152000 
1 1 1   23   11    6 o   1.8720   0.5410   1.5930   0.7123   2.1520   0.8146 -0.5595000 1.082000 
1 1 1   23   11    7 o   3.0830   0.5488   2.5000   0.8265   3.6670   0.7223 -1.167000 1.098000 
1 1 1   23   11    8 o   2.3320   0.5804   1.7470   0.8264   2.9160   0.8153 -1.169000 1.161000 
1 1 1   23   11    9 o   2.5980   0.6927   3.3160   1.1410   1.8800   0.7860 1.436000 1.385000 
1 1 1   23   11   10 o   2.5090   0.6459   2.2430   0.9709   2.7740   0.8520 -0.5310000 1.292000 
1 1 1   23   11   11 o   1.4220   0.4723   1.2970   0.6196   1.5470   0.7129 -0.2503000 0.9446000 
1 1 1   23   11   12 o   1.7330   0.5608   1.3480   0.6467   2.1180   0.9163 -0.7696000 1.122000 
1 1 1   23   11   13 o   2.0780   0.6201   1.9370   0.8105   2.2200   0.9387 -0.2836000 1.240000 
1 1 1   23   11   14 o   2.1270   0.6115   1.8680   0.7413   2.3870   0.9728 -0.5196000 1.223000 
1 1 1   23   11   15 o   2.1610   0.5353   1.4210   0.6542   2.9010   0.8474 -1.480000 1.071000 
1 1 1   23   11   16 o   2.5840   0.6367   2.5020   0.7680   2.6670   1.0160 -0.1646000 1.273000 
1 1 1   23   11   17 o   2.5290   0.5988   1.5930   0.6862   3.4650   0.9816 -1.872000 1.198000 
1 1 1   23   11   18 o   1.7440   0.5255   1.9530   0.7851   1.5360   0.6986 0.4171000 1.051000 
1 1 1   23   11   19 o   1.4580   0.4744   1.4210   0.6600   1.4950   0.6816 -0.7402000E-01 0.9488000 
1 1 1   23   11   20 o   1.9180   0.5185   1.3360   0.6204   2.5010   0.8311 -1.165000 1.037000 
1 1 1   23   11   21 o   1.4400   0.4658   1.5290   0.6753   1.3520   0.6418 0.1774000 0.9316000 
1 1 1   23   11   22 o   1.6340   0.4607   1.1160   0.5437   2.1530   0.7440 -1.037000 0.9215000 
1 1 1   23   11   23 o   1.7030   0.4920   1.6590   0.6938   1.7470   0.6979 -0.8736000E-01 0.9841000 
1 1 1   23   11   24 o   1.6920   0.4535   2.2750   0.7293   1.1080   0.5393 1.167000 0.9070000 
1 1 1   23   11   25 o   2.0490   0.5126   1.7800   0.7112   2.3190   0.7385 -0.5391000 1.025000 
1 1 1   23   11   26 o   1.4680   0.4552   1.4280   0.6345   1.5070   0.6529 -0.7941000E-01 0.9104000 
1 1 1   23   11   27 o   1.6420   0.4785   1.6400   0.6697   1.6450   0.6837 -0.5311000E-02 0.9571000 
1 1 1   23   11   28 o   1.4830   0.4585   1.5490   0.6658   1.4170   0.6305 0.1326000 0.9169000 
1 1 1   23   11   29 f   1.3030   0.4247   1.2370   0.5789   1.3690   0.6215 -0.1323000 0.8494000 
1 1 1   23   11   30 o   1.8210   0.4764   1.4400   0.6353   2.2030   0.7102 -0.7626000 0.9529000 
1 1 1   23   11   31 o   1.3920   0.4305   1.6000   0.6544   1.1830   0.5597 0.4175000 0.8611000 
1 1 1   23   11   32 o   2.3870   0.6591   2.8040   1.1150   1.9700   0.7028 0.8336000 1.318000 
1 1 1   23   11   33 o   2.0360   0.6218   2.4630   1.0600   1.6090   0.6505 0.8538000 1.244000 
1 1 1   23   11   34 f   1.0930   0.3656   0.9183   0.4513   1.2670   0.5752 -0.3490000 0.7311000 
1 1 1   23   11   35 o   1.4540   0.4156   1.7840   0.6391   1.1250   0.5316 0.6593000 0.8313000 
1 1 1   23   11   36 o   2.0250   0.5407   1.5080   0.5977   2.5420   0.9012 -1.034000 1.081000 
1 1 1   23   11   37 o   1.6250   0.4998   1.5200   0.6225   1.7300   0.7822 -0.2099000 0.9997000 
1 1 1   23   11   38 o   2.0990   0.4480   1.8930   0.6347   2.3050   0.6325 -0.4120000 0.8961000 
1 1 1   23   11   39 o   1.0780   0.3547   1.2210   0.5433   0.9344   0.4563 0.2865000 0.7095000 
1 1 1   23   11   40 o   2.3730   0.5410   1.4620   0.5863   3.2850   0.9094 -1.823000 1.082000 
1 1 1   23   11   41 o   1.8270   0.5364   1.3390   0.5665   2.3160   0.9110 -0.9767000 1.073000 
1 1 1   23   11   42 o   2.1030   0.5562   2.1540   0.5777   2.0520   0.9505 0.1017000 1.112000 
1 1 1   23   11   43 o   2.8350   0.6137   1.8080   0.5881   3.8620   1.0770 -2.054000 1.227000 
1 1 1   23   11   44 o   1.4460   0.4706   0.8967   0.4334   1.9950   0.8356 -1.098000 0.9413000 
1 1 1   23   11   45 o   1.9370   0.5350   1.5540   0.5508   2.3200   0.9174 -0.7660000 1.070000 
1 1 1   23   11   46 o   1.7080   0.5047   1.2510   0.4902   2.1650   0.8823 -0.9140000 1.009000 
1 1 1   23   11   47 o   1.8370   0.5715   1.9520   0.8324   1.7220   0.7834 0.2297000 1.143000 
1 1 1   23   11   48 o   2.4220   0.6283   2.4440   0.8802   2.4010   0.8969 0.4327000E-01 1.257000 
1 1 1   23   11   49 o   2.2040   0.6118   2.1770   0.8533   2.2320   0.8771 -0.5497000E-01 1.224000 
1 1 1   23   11   50 o   1.6360   0.5343   1.3740   0.6635   1.8990   0.8376 -0.5243000 1.069000 
1 1 1   23   11   51 o   2.0100   0.6266   1.5790   0.7273   2.4420   1.0210 -0.8636000 1.253000 
1 1 1   23   11   52 o   2.0830   0.6332   1.7180   0.7635   2.4470   1.0100 -0.7293000 1.266000 
1 1 1   23   11   53 o   2.2550   0.5678   1.3950   0.6723   3.1140   0.9152 -1.719000 1.136000 
1 1 1   23   11   54 o   3.1230   0.5959   3.7000   0.7528   2.5450   0.9239 1.154000 1.192000 
1 1 1   23   11   55 o   2.4160   0.6181   1.9290   0.8133   2.9030   0.9309 -0.9741000 1.236000 
1 1 1   23   11   56 f   1.9290   0.5827   2.0440   0.8404   1.8140   0.8075 0.2298000 1.165000 
1 1 1   23   13    0 o   2.5670   0.7894   2.5670   0.7894   2.5670   0.7894 0.000000 0.000000 
1 1 1   23   13    1 o   2.1210   0.5353   1.6430   0.7173   2.5980   0.7946 -0.9551000 1.071000 
1 1 1   23   13    2 o   2.2210   0.5348   2.7290   0.7742   1.7130   0.7381 1.016000 1.070000 
1 1 1   23   13    3 o   1.9770   0.5363   1.5450   0.6916   2.4090   0.8198 -0.8636000 1.073000 
1 1 1   23   13    4 o   2.0670   0.5389   2.4460   0.7914   1.6880   0.7316 0.7586000 1.078000 
1 1 1   23   13    5 o   2.1040   0.5415   2.5460   0.7957   1.6620   0.7348 0.8839000 1.083000 
1 1 1   23   13    6 o   2.4800   0.5722   2.1750   0.8010   2.7850   0.8173 -0.6102000 1.144000 
1 1 1   23   13    7 o   2.1210   0.5624   2.2960   0.8091   1.9460   0.7814 0.3494000 1.125000 
1 1 1   23   13    8 f   2.4330   0.5937   2.9140   0.8854   1.9510   0.7912 0.9634000 1.187000 
1 1 1   23   13    9 o   3.2350   0.5971   3.2660   0.8907   3.2040   0.7954 0.6200000E-01 1.194000 
1 1 1   23   13   10 o   1.9070   0.5468   1.6030   0.7143   2.2110   0.8282 -0.6076000 1.094000 
1 1 1   23   13   11 o   1.9490   0.5471   1.7550   0.7462   2.1420   0.8002 -0.3869000 1.094000 
1 1 1   23   13   12 o   2.0540   0.5889   1.6100   0.7112   2.4970   0.9388 -0.8866000 1.178000 
1 1 1   23   13   13 o   2.3100   0.6669   2.4270   0.9911   2.1930   0.8925 0.2334000 1.334000 
1 1 1   23   13   14 o   2.0390   0.6244   2.5020   1.0060   1.5770   0.7405 0.9256000 1.249000 
1 1 1   23   13   15 o   1.8600   0.5229   1.4650   0.6702   2.2550   0.8028 -0.7900000 1.046000 
1 1 1   23   13   16 o   1.9740   0.5491   1.8950   0.7592   2.0530   0.7934 -0.1578000 1.098000 
1 1 1   23   13   17 o   1.5560   0.5071   1.6820   0.7327   1.4290   0.7011 0.2532000 1.014000 
1 1 1   23   13   18 o   2.9740   0.6327   2.4290   0.8031   3.5200   0.9778 -1.091000 1.265000 
1 1 1   23   13   19 o   1.8750   0.5063   2.4550   0.7984   1.2950   0.6228 1.160000 1.013000 
1 1 1   23   13   20 o   2.0100   0.5428   1.8290   0.7523   2.1910   0.7826 -0.3627000 1.086000 
1 1 1   23   13   21 o   1.7300   0.5176   1.5920   0.7013   1.8670   0.7616 -0.2752000 1.035000 
1 1 1   23   13   22 o   2.2550   0.5849   2.4870   0.8735   2.0240   0.7782 0.4634000 1.170000 
1 1 1   23   13   23 o   2.7620   0.5681   3.3210   0.8197   2.2030   0.7868 1.118000 1.136000 
1 1 1   23   13   24 o   1.8940   0.5504   1.6430   0.7144   2.1440   0.8374 -0.5012000 1.101000 
1 1 1   23   13   25 o   1.5840   0.4839   1.1100   0.5462   2.0570   0.7989 -0.9464000 0.9678000 
1 1 1   23   13   26 f   2.1220   0.4911   2.8190   0.7435   1.4250   0.6419 1.393000 0.9822000 
1 1 1   23   13   27 o   1.5010   0.4708   1.5420   0.6807   1.4590   0.6507 0.8294000E-01 0.9416000 
1 1 1   23   13   28 o   1.6850   0.5047   1.6820   0.7155   1.6870   0.7120 -0.5636000E-02 1.009000 
1 1 1   23   13   29 o   1.6660   0.4924   1.5280   0.6823   1.8040   0.7101 -0.2757000 0.9848000 
1 1 1   23   13   30 o   1.5680   0.4755   1.8630   0.7437   1.2730   0.5928 0.5899000 0.9511000 
1 1 1   23   13   31 o   1.8740   0.5064   2.1360   0.7615   1.6120   0.6678 0.5238000 1.013000 
1 1 1   23   13   32 o   1.4080   0.4414   1.3180   0.5997   1.4990   0.6477 -0.1805000 0.8827000 
1 1 1   23   13   33 o   1.9540   0.4971   1.9980   0.7020   1.9110   0.7039 0.8680000E-01 0.9941000 
1 1 1   23   13   34 o   1.4840   0.4566   1.5900   0.6791   1.3770   0.6105 0.2130000 0.9132000 
1 1 1   23   13   35 o   1.4600   0.4523   1.4580   0.6448   1.4630   0.6345 -0.5290000E-02 0.9046000 
1 1 1   23   13   36 o   1.4340   0.4256   1.0420   0.5076   1.8260   0.6833 -0.7842000 0.8512000 
1 1 1   23   13   37 o   1.4490   0.4410   1.3290   0.5983   1.5690   0.6479 -0.2403000 0.8819000 
1 1 1   23   13   38 o   1.7690   0.4815   1.5590   0.6524   1.9780   0.7084 -0.4187000 0.9631000 
1 1 1   23   13   39 o   2.1300   0.5445   2.9910   0.9209   1.2690   0.5813 1.722000 1.089000 
1 1 1   23   13   40 o   2.0090   0.6380   1.6610   0.7641   2.3580   1.0220 -0.6970000 1.276000 
1 1 1   23   13   41 f   1.7690   0.5333   1.2720   0.5774   2.2660   0.8969 -0.9940000 1.067000 
1 1 1   23   13   42 o   1.5260   0.4833   1.4480   0.6199   1.6040   0.7418 -0.1555000 0.9667000 
1 1 1   23   13   43 o   2.0270   0.5126   2.2730   0.6500   1.7810   0.7929 0.4919000 1.025000 
1 1 1   23   13   44 f   2.1840   0.6242   1.4780   0.6173   2.8910   1.0850 -1.414000 1.248000 
1 1 1   23   13   45 o   1.9520   0.5757   1.6480   0.6375   2.2560   0.9587 -0.6083000 1.151000 
1 1 1   23   13   46 o   2.5300   0.6069   2.3090   0.6148   2.7510   1.0470 -0.4422000 1.214000 
1 1 1   23   13   47 o   1.9680   0.5268   0.9986   0.4808   2.9370   0.9374 -1.938000 1.054000 
1 1 1   23   13   48 o   2.6000   0.5280   1.7740   0.6160   3.4250   0.8576 -1.651000 1.056000 
1 1 1   23   13   49 o   1.2890   0.4239   1.2290   0.5341   1.3490   0.6584 -0.1203000 0.8478000 
1 1 1   23   13   50 o   1.7130   0.8138   1.7130   0.8138  ?   ?       ?      ? 
1 1 1   23   15    0 f   1.6080   0.7135   1.6080   0.7135   1.6080   0.7135 0.000000 0.000000 
1 1 1   23   15    1 o   2.1880   0.5574   2.3910   0.8056   1.9850   0.7707 0.4060000 1.115000 
1 1 1   23   15    2 o   1.7430   0.5183   1.9820   0.7820   1.5040   0.6803 0.4783000 1.037000 
1 1 1   23   15    3 o   1.6960   0.5346   1.8430   0.8086   1.5480   0.6996 0.2944000 1.069000 
1 1 1   23   15    4 o   2.2170   0.5559   3.0680   0.9101   1.3660   0.6387 1.702000 1.112000 
1 1 1   23   15    5 o   1.8140   0.5555   2.0220   0.8520   1.6060   0.7130 0.4165000 1.111000 
1 1 1   23   15    6 o   1.1900   0.4086   1.1730   0.5715   1.2080   0.5842 -0.3518000E-01 0.8172000 
1 1 1   23   15    7 o   1.4420   0.4710   1.3920   0.6483   1.4920   0.6834 -0.9965000E-01 0.9420000 
1 1 1   23   15    8 o   2.5340   0.6321   1.8320   0.7562   3.2370   1.0130 -1.406000 1.264000 
1 1 1   23   15    9 o   1.8120   0.5628   1.8280   0.7610   1.7960   0.8295 0.3200000E-01 1.126000 
1 1 1   23   15   10 o   1.6550   0.4993   1.2350   0.5974   2.0760   0.8002 -0.8404000 0.9986000 
1 1 1   23   15   11 o   1.9860   0.5285   2.4220   0.7918   1.5500   0.7003 0.8722000 1.057000 
1 1 1   23   15   12 f   1.4020   0.4650   1.3340   0.6369   1.4700   0.6776 -0.1357000 0.9300000 
1 1 1   23   15   13 o   1.7720   0.5237   1.8450   0.7518   1.6980   0.7293 0.1478000 1.047000 
1 1 1   23   15   14 o   1.6850   0.5162   1.5990   0.7086   1.7720   0.7508 -0.1728000 1.032000 
1 1 1   23   15   15 o   1.5730   0.4951   1.7340   0.7381   1.4110   0.6600 0.3230000 0.9901000 
1 1 1   23   15   16 f   1.7600   0.5173   1.9700   0.7639   1.5500   0.6977 0.4201000 1.035000 
1 1 1   23   15   17 o   1.5790   0.4927   1.3040   0.6206   1.8550   0.7654 -0.5504000 0.9854000 
1 1 1   23   15   18 o   1.7190   0.5197   1.6620   0.7182   1.7760   0.7514 -0.1142000 1.039000 
1 1 1   23   15   19 o   2.3490   0.6171   2.1650   0.9419   2.5330   0.7974 -0.3684000 1.234000 
1 1 1   23   15   20 o   1.9710   0.6071   2.3460   0.9837   1.5950   0.7117 0.7510000 1.214000 
1 1 1   23   15   21 o   1.7910   0.5292   1.7410   0.7342   1.8410   0.7622 -0.1000000 1.058000 
1 1 1   23   15   22 o   1.8030   0.5334   1.7660   0.7433   1.8390   0.7653 -0.7332000E-01 1.067000 
1 1 1   23   15   23 o   2.5270   0.6417   2.1290   0.7915   2.9250   1.0100 -0.7959000 1.283000 
1 1 1   23   15   24 o   2.2260   0.6118   1.4160   0.6545   3.0370   1.0340 -1.621000 1.224000 
1 1 1   23   15   25 o   2.1780   0.5707   2.5200   0.7705   1.8360   0.8423 0.6839000 1.141000 
1 1 1   23   15   26 o   1.8440   0.5110   1.3660   0.6500   2.3230   0.7888 -0.9574000 1.022000 
1 1 1   23   15   27 o   1.9240   0.5329   1.6070   0.7214   2.2420   0.7845 -0.6359000 1.066000 
1 1 1   23   15   28 o   1.5280   0.4921   1.3270   0.6232   1.7280   0.7618 -0.4011000 0.9843000 
1 1 1   23   15   29 o   1.5900   0.5035   1.4340   0.6523   1.7460   0.7672 -0.3120000 1.007000 
1 1 1   23   15   30 o   2.0260   0.4750   2.7460   0.7223   1.3060   0.6172 1.440000 0.9501000 
1 1 1   23   15   31 o   1.4770   0.4685   1.4720   0.6604   1.4820   0.6647 -0.9418000E-02 0.9370000 
1 1 1   23   15   32 o   1.8970   0.5189   1.8310   0.7117   1.9630   0.7553 -0.1319000 1.038000 
1 1 1   23   15   33 o   1.4770   0.4550   1.3610   0.6148   1.5920   0.6710 -0.2318000 0.9100000 
1 1 1   23   15   34 o   1.8620   0.4785   2.3250   0.7182   1.3980   0.6325 0.9276000 0.9570000 
1 1 1   23   15   35 o   1.3140   0.4294   1.3950   0.6235   1.2330   0.5907 0.1615000 0.8589000 
1 1 1   23   15   36 o   1.7700   0.4909   1.4030   0.6274   2.1380   0.7553 -0.7350000 0.9819000 
1 1 1   23   15   37 o   1.4560   0.4543   1.5700   0.6673   1.3430   0.6166 0.2268000 0.9086000 
1 1 1   23   15   38 o   1.6720   0.4889   1.6590   0.6784   1.6850   0.7043 -0.2581000E-01 0.9779000 
1 1 1   23   15   39 o   1.9020   0.5883   1.2960   0.5954   2.5080   1.0150 -1.212000 1.177000 
1 1 1   23   15   40 o   1.9050   0.5436   1.9570   0.7025   1.8520   0.8299 0.1053000 1.087000 
1 1 1   23   15   41 o   2.3080   0.9592   2.3080   0.9592  ?   ?       ?      ? 
1 1 1   23   17    0 o   2.5030   0.8253   2.5030   0.8253   2.5030   0.8253 0.000000 0.000000 
1 1 1   23   17    1 o   1.5130   0.4886   1.7500   0.7401   1.2750   0.6382 0.4754000 0.9773000 
1 1 1   23   17    2 o   2.2200   0.8361   2.2200   0.8361  ?   ?       ?      ? 
1 1 1   23   17    3 o   2.2330   0.8352   2.2330   0.8352  ?   ?       ?      ? 
1 1 1   23   17    4 o   1.6070   0.5085   1.8520   0.7844   1.3610   0.6474 0.4911000 1.017000 
1 1 1   23   17    5 o   2.0230   0.5750   2.0920   0.8239   1.9540   0.8022 0.1377000 1.150000 
1 1 1   23   17    6 o   2.0560   0.5524   1.6630   0.7292   2.4490   0.8300 -0.7859000 1.105000 
1 1 1   23   17    7 o   2.4410   0.5896   2.4530   0.8437   2.4300   0.8237 0.2253000E-01 1.179000 
1 1 1   23   17    8 o   1.9680   0.5635   2.1540   0.8286   1.7820   0.7640 0.3717000 1.127000 
1 1 1   23   17    9 o   1.7160   0.5167   2.0680   0.8027   1.3640   0.6507 0.7041000 1.033000 
1 1 1   23   17   10 o   2.0140   0.5528   1.6430   0.7298   2.3850   0.8306 -0.7420000 1.106000 
1 1 1   23   17   11 o   2.0060   0.5612   2.1980   0.8179   1.8140   0.7687 0.3844000 1.122000 
1 1 1   23   17   12 o   2.0640   0.5698   2.1170   0.8050   2.0110   0.8066 0.1055000 1.140000 
1 1 1   23   17   13 o   2.2720   0.5697   2.6750   0.8307   1.8690   0.7800 0.8066000 1.139000 
1 1 1   23   17   14 o   1.7680   0.5374   1.9080   0.7857   1.6280   0.7333 0.2801000 1.075000 
1 1 1   23   17   15 o   1.8530   0.5487   1.9010   0.7768   1.8060   0.7752 0.9540000E-01 1.097000 
1 1 1   23   17   16 o   2.1470   0.5507   1.7060   0.7385   2.5870   0.8170 -0.8812000 1.101000 
1 1 1   23   17   17 o   2.0110   0.5652   2.0240   0.7950   1.9980   0.8035 0.2542000E-01 1.130000 
1 1 1   23   17   18 o   2.5360   0.5669   2.1910   0.8047   2.8800   0.7986 -0.6888000 1.134000 
1 1 1   23   17   19 o   1.6520   0.5090   1.8210   0.7511   1.4830   0.6872 0.3382000 1.018000 
1 1 1   23   17   20 o   1.7380   0.5197   1.9190   0.7620   1.5570   0.7070 0.3618000 1.039000 
1 1 1   23   17   21 o   2.2160   0.5593   2.3620   0.7733   2.0700   0.8082 0.2919000 1.119000 
1 1 1   23   17   22 o   1.9120   0.5423   1.7010   0.7195   2.1230   0.8117 -0.4223000 1.085000 
1 1 1   23   17   23 o   2.2040   0.5553   2.5020   0.7736   1.9060   0.7969 0.5961000 1.111000 
1 1 1   23   17   24 o   2.2030   0.5539   1.8020   0.7389   2.6040   0.8254 -0.8022000 1.108000 
1 1 1   23   17   25 o   2.1550   0.5715   1.8210   0.7888   2.4880   0.8272 -0.6664000 1.143000 
1 1 1   23   17   26 o   1.6610   0.5264   1.6160   0.7486   1.7050   0.7403 -0.8884000E-01 1.053000 
1 1 1   23   17   27 o   1.7250   0.7804  ?   ?    1.7250   0.7804      ?      ? 
1 1 1   24    0    0 o   2.4740   0.9158   2.4740   0.9158   2.4740   0.9158 0.000000 0.000000 
1 1 1   24    0    1 o   2.3510   0.7704   2.3510   0.7704   2.3510   0.7704 0.000000 0.000000 
1 1 1   24    0    2 o   1.4490   0.6522   1.4490   0.6522   1.4490   0.6522 0.000000 0.000000 
1 1 1   24    0    3 o   1.3460   0.6202   1.3460   0.6202   1.3460   0.6202 0.000000 0.000000 
1 1 1   24    0    4 o   2.3890   0.8806   2.3890   0.8806   2.3890   0.8806 0.000000 0.000000 
1 1 1   24    0    5 o   1.6930   0.7602   1.6930   0.7602   1.6930   0.7602 0.000000 0.000000 
1 1 1   24    0    6 o   2.8420   0.7315   2.8420   0.7315   2.8420   0.7315 0.000000 0.000000 
1 1 1   24    0    7 o   1.3840   0.6366   1.3840   0.6366   1.3840   0.6366 0.000000 0.000000 
1 1 1   24    0    8 o   3.1100   0.6973   3.1100   0.6973   3.1100   0.6973 0.000000 0.000000 
1 1 1   24    0    9 o   2.6600   0.7374   2.6600   0.7374   2.6600   0.7374 0.000000 0.000000 
1 1 1   24    0   10 o   1.8840   0.7215   1.8840   0.7215   1.8840   0.7215 0.000000 0.000000 
1 1 1   24    0   11 o   2.4550   0.8230   2.4550   0.8230   2.4550   0.8230 0.000000 0.000000 
1 1 1   24    0   12 o   2.9220   0.8143   2.9220   0.8143   2.9220   0.8143 0.000000 0.000000 
1 1 1   24    0   13 o   2.0100   0.7487   2.0100   0.7487   2.0100   0.7487 0.000000 0.000000 
1 1 1   24    0   14 o   2.2080   0.7369   2.2080   0.7369   2.2080   0.7369 0.000000 0.000000 
1 1 1   24    0   15 o   1.0650   0.5227   1.0650   0.5227   1.0650   0.5227 0.000000 0.000000 
1 1 1   24    0   16 o   4.1020   0.8428   4.1020   0.8428   4.1020   0.8428 0.000000 0.000000 
1 1 1   24    0   17 o   1.7850   0.8165   1.7850   0.8165   1.7850   0.8165 0.000000 0.000000 
1 1 1   24    0   18 o   1.8130   0.7924   1.8130   0.7924   1.8130   0.7924 0.000000 0.000000 
1 1 1   24    0   19 o   1.3950   0.6295   1.3950   0.6295   1.3950   0.6295 0.000000 0.000000 
1 1 1   24    0   20 o   2.5910   0.7013   2.5910   0.7013   2.5910   0.7013 0.000000 0.000000 
1 1 1   24    0   21 o   2.2610   0.7247   2.2610   0.7247   2.2610   0.7247 0.000000 0.000000 
1 1 1   24    0   22 o   2.2280   0.7388   2.2280   0.7388   2.2280   0.7388 0.000000 0.000000 
1 1 1   24    0   23 o   1.4960   0.6547   1.4960   0.6547   1.4960   0.6547 0.000000 0.000000 
1 1 1   24    0   24 o   0.9935   0.4902   0.9935   0.4902   0.9935   0.4902 0.000000 0.000000 
1 1 1   24    0   25 o   2.1300   0.7268   2.1300   0.7268   2.1300   0.7268 0.000000 0.000000 
1 1 1   24    0   26 o   1.5310   0.6587   1.5310   0.6587   1.5310   0.6587 0.000000 0.000000 
1 1 1   24    0   27 o   1.2090   0.5703   1.2090   0.5703   1.2090   0.5703 0.000000 0.000000 
1 1 1   24    0   28 o   1.3280   0.6084   1.3280   0.6084   1.3280   0.6084 0.000000 0.000000 
1 1 1   24    0   29 o   1.2010   0.5662   1.2010   0.5662   1.2010   0.5662 0.000000 0.000000 
1 1 1   24    0   30 o   2.8210   0.6674   2.8210   0.6674   2.8210   0.6674 0.000000 0.000000 
1 1 1   24    0   31 o   1.9030   0.7079   1.9030   0.7079   1.9030   0.7079 0.000000 0.000000 
1 1 1   24    0   32 o   2.2620   0.7113   2.2620   0.7113   2.2620   0.7113 0.000000 0.000000 
1 1 1   24    0   33 o   1.7840   0.6958   1.7840   0.6958   1.7840   0.6958 0.000000 0.000000 
1 1 1   24    0   34 o   2.2380   0.7065   2.2380   0.7065   2.2380   0.7065 0.000000 0.000000 
1 1 1   24    0   35 o   1.5620   0.6613   1.5620   0.6613   1.5620   0.6613 0.000000 0.000000 
1 1 1   24    0   36 o   2.3400   0.7110   2.3400   0.7110   2.3400   0.7110 0.000000 0.000000 
1 1 1   24    0   37 o   1.3480   0.6092   1.3480   0.6092   1.3480   0.6092 0.000000 0.000000 
1 1 1   24    0   38 o   1.7370   0.7064   1.7370   0.7064   1.7370   0.7064 0.000000 0.000000 
1 1 1   24    0   39 o   1.9210   0.7337   1.9210   0.7337   1.9210   0.7337 0.000000 0.000000 
1 1 1   24    0   40 o   1.5510   0.6728   1.5510   0.6728   1.5510   0.6728 0.000000 0.000000 
1 1 1   24    0   41 o   1.4240   0.5849   1.4240   0.5849   1.4240   0.5849 0.000000 0.000000 
1 1 1   24    0   42 o   1.0220   0.4820   1.0220   0.4820   1.0220   0.4820 0.000000 0.000000 
1 1 1   24    0   43 o   1.4420   0.6374   1.4420   0.6374   1.4420   0.6374 0.000000 0.000000 
1 1 1   24    0   44 o   2.1260   0.7129   2.1260   0.7129   2.1260   0.7129 0.000000 0.000000 
1 1 1   24    0   45 o   2.0700   0.6894   2.0700   0.6894   2.0700   0.6894 0.000000 0.000000 
1 1 1   24    0   46 o   1.7600   0.5910   1.7600   0.5910   1.7600   0.5910 0.000000 0.000000 
1 1 1   24    0   47 o   1.1690   0.5213   1.1690   0.5213   1.1690   0.5213 0.000000 0.000000 
1 1 1   24    0   48 o   1.4810   0.5773   1.4810   0.5773   1.4810   0.5773 0.000000 0.000000 
1 1 1   24    0   49 o   1.2580   0.5399   1.2580   0.5399   1.2580   0.5399 0.000000 0.000000 
1 1 1   24    0   50 o   1.5690   0.5791   1.5690   0.5791   1.5690   0.5791 0.000000 0.000000 
1 1 1   24    0   51 o   1.2930   0.5849   1.2930   0.5849   1.2930   0.5849 0.000000 0.000000 
1 1 1   24    0   52 o   0.9513   0.4670   0.9513   0.4670   0.9513   0.4670 0.000000 0.000000 
1 1 1   24    0   53 o   2.1710   0.6669   2.1710   0.6669   2.1710   0.6669 0.000000 0.000000 
1 1 1   24    0   54 o   2.0350   0.6701   2.0350   0.6701   2.0350   0.6701 0.000000 0.000000 
1 1 1   24    0   55 o   2.1300   0.6687   2.1300   0.6687   2.1300   0.6687 0.000000 0.000000 
1 1 1   24    0   56 o   0.9464   0.4471   0.9464   0.4471   0.9464   0.4471 0.000000 0.000000 
1 1 1   24    0   57 o   1.2400   0.5190   1.2400   0.5190   1.2400   0.5190 0.000000 0.000000 
1 1 1   24    0   58 o   2.2920   0.6497   2.2920   0.6497   2.2920   0.6497 0.000000 0.000000 
1 1 1   24    0   59 o   2.5670   0.6213   2.5670   0.6213   2.5670   0.6213 0.000000 0.000000 
1 1 1   24    0   60 o   1.6900   0.6403   1.6900   0.6403   1.6900   0.6403 0.000000 0.000000 
1 1 1   24    0   61 o   1.2950   0.5735   1.2950   0.5735   1.2950   0.5735 0.000000 0.000000 
1 1 1   24    0   62 o   1.3850   0.5951   1.3850   0.5951   1.3850   0.5951 0.000000 0.000000 
1 1 1   24    0   63 o   1.6850   0.6378   1.6850   0.6378   1.6850   0.6378 0.000000 0.000000 
1 1 1   24    0   64 o   1.4670   0.6188   1.4670   0.6188   1.4670   0.6188 0.000000 0.000000 
1 1 1   24    2    0 o   0.9963   0.4956   0.9963   0.4956   0.9963   0.4956 0.000000 0.000000 
1 1 1   24    2    1 o   1.7810   0.5181   1.8310   0.7206   1.7300   0.7445 0.1011000 1.036000 
1 1 1   24    2    2 o   1.6630   0.5067   1.4650   0.6536   1.8620   0.7744 -0.3973000 1.013000 
1 1 1   24    2    3 o   2.3950   0.5420   2.3760   0.7856   2.4150   0.7468 -0.3928000E-01 1.084000 
1 1 1   24    2    4 o   1.8110   0.5172   1.9710   0.7677   1.6520   0.6934 0.3193000 1.034000 
1 1 1   24    2    5 o   2.0020   0.5282   2.3380   0.7936   1.6650   0.6971 0.6732000 1.056000 
1 1 1   24    2    6 o   1.8780   0.5177   1.6630   0.7203   2.0920   0.7438 -0.4286000 1.035000 
1 1 1   24    2    7 o   2.4680   0.5311   2.1810   0.7978   2.7550   0.7012 -0.5740000 1.062000 
1 1 1   24    2    8 o   1.8490   0.5514   1.7680   0.7944   1.9300   0.7649 -0.1627000 1.103000 
1 1 1   24    2    9 o   1.7980   0.5545   2.3540   0.9306   1.2410   0.6033 1.112000 1.109000 
1 1 1   24    2   10 o   2.5220   0.5196   1.8720   0.7657   3.1720   0.7027 -1.301000 1.039000 
1 1 1   24    2   11 o   1.8820   0.5308   1.7530   0.7491   2.0110   0.7522 -0.2581000 1.062000 
1 1 1   24    2   12 o   2.2020   0.5624   2.6110   0.8005   1.7920   0.7900 0.8187000 1.125000 
1 1 1   24    2   13 o   2.2980   0.6404   2.3170   0.9351   2.2790   0.8754 0.3772000E-01 1.281000 
1 1 1   24    2   14 o   3.3660   0.6219   3.1360   0.9505   3.5960   0.8023 -0.4598000 1.244000 
1 1 1   24    2   15 o   2.0350   0.5418   1.9130   0.7932   2.1570   0.7382 -0.2442000 1.084000 
1 1 1   24    2   16 o   2.3320   0.5463   2.4410   0.8186   2.2240   0.7236 0.2164000 1.093000 
1 1 1   24    2   17 f   1.4750   0.4685   1.4250   0.6692   1.5250   0.6558 -0.1004000 0.9370000 
1 1 1   24    2   18 o   1.4860   0.4733   1.4920   0.6816   1.4790   0.6569 0.1307000E-01 0.9466000 
1 1 1   24    2   19 o   1.8390   0.5262   2.1760   0.8173   1.5010   0.6630 0.6749000 1.052000 
1 1 1   24    2   20 o   2.3710   0.5057   1.9300   0.7811   2.8120   0.6425 -0.8822000 1.011000 
1 1 1   24    2   21 o   2.1590   0.5123   1.8150   0.7640   2.5030   0.6827 -0.6875000 1.025000 
1 1 1   24    2   22 o   1.7750   0.5029   1.5890   0.7151   1.9610   0.7074 -0.3722000 1.006000 
1 1 1   24    2   23 o   2.4990   0.5306   2.1830   0.8545   2.8150   0.6292 -0.6316000 1.061000 
1 1 1   24    2   24 o   1.4690   0.4894   1.8360   0.8246   1.1020   0.5275 0.7342000 0.9789000 
1 1 1   24    2   25 o   2.0180   0.5574   2.3810   0.8963   1.6540   0.6628 0.7273000 1.115000 
1 1 1   24    2   26 o   1.4820   0.4279   1.0510   0.5201   1.9140   0.6795 -0.8626000 0.8557000 
1 1 1   24    2   27 o   1.8730   0.4958   1.7240   0.7234   2.0230   0.6781 -0.2996000 0.9915000 
1 1 1   24    2   28 o   1.2000   0.3985   1.1070   0.5419   1.2930   0.5843 -0.1860000 0.7969000 
1 1 1   24    2   29 o   1.5460   0.4465   1.2330   0.5917   1.8600   0.6688 -0.6263000 0.8929000 
1 1 1   24    2   30 o   2.4600   0.4970   2.4870   0.7612   2.4340   0.6392 0.5258000E-01 0.9940000 
1 1 1   24    2   31 o   1.4560   0.4341   1.1930   0.5738   1.7200   0.6515 -0.5267000 0.8682000 
1 1 1   24    2   32 o   1.7750   0.4912   2.0450   0.7598   1.5040   0.6227 0.5410000 0.9823000 
1 1 1   24    2   33 o   1.7190   0.4891   2.1030   0.7830   1.3360   0.5863 0.7672000 0.9782000 
1 1 1   24    2   34 o   1.7760   0.4880   1.9230   0.7417   1.6290   0.6343 0.2936000 0.9760000 
1 1 1   24    2   35 o   1.4790   0.4500   1.9580   0.7592   1.0000   0.4831 0.9577000 0.8999000 
1 1 1   24    2   36 o   1.8910   0.4952   2.2490   0.7624   1.5330   0.6322 0.7165000 0.9904000 
1 1 1   24    2   37 o   1.7730   0.4948   1.8450   0.7444   1.7000   0.6520 0.1452000 0.9896000 
1 1 1   24    2   38 o   1.6870   0.4792   1.7000   0.7147   1.6740   0.6384 0.2614000E-01 0.9583000 
1 1 1   24    2   39 o   1.8960   0.5568   2.1170   0.8017   1.6750   0.7729 0.4419000 1.114000 
1 1 1   24    2   40 o   2.9230   0.5528   2.3360   0.6802   3.5100   0.8717 -1.174000 1.106000 
1 1 1   24    2   41 o   1.6250   0.4333   2.1980   0.7266   1.0510   0.4724 1.146000 0.8666000 
1 1 1   24    2   42 o   1.6570   0.4470   1.6570   0.7106   1.6580   0.5425 -0.9847000E-03 0.8940000 
1 1 1   24    2   43 o   1.4910   0.4349   1.9910   0.7424   0.9914   0.4533 1.000000 0.8699000 
1 1 1   24    2   44 o   1.7550   0.4332   1.6440   0.6892   1.8660   0.5249 -0.2216000 0.8663000 
1 1 1   24    2   45 o   1.8630   0.4483   2.3970   0.7350   1.3290   0.5136 1.068000 0.8966000 
1 1 1   24    2   46 o   2.0310   0.4399   2.4690   0.7153   1.5920   0.5121 0.8769000 0.8797000 
1 1 1   24    2   47 o   1.6630   0.3997   1.4500   0.6382   1.8750   0.4815 -0.4252000 0.7994000 
1 1 1   24    2   48 o   1.5350   0.4312   1.9870   0.7291   1.0820   0.4606 0.9047000 0.8624000 
1 1 1   24    2   49 o   1.4030   0.4093   1.5270   0.6600   1.2780   0.4841 0.2485000 0.8185000 
1 1 1   24    2   50 o   1.4270   0.3967   1.4130   0.6302   1.4410   0.4820 -0.2817000E-01 0.7934000 
1 1 1   24    2   51 o   1.4750   0.4207   1.9370   0.7228   1.0130   0.4308 0.9240000 0.8414000 
1 1 1   24    2   52 o   1.7400   0.4160   2.4350   0.7119   1.0440   0.4306 1.392000 0.8320000 
1 1 1   24    2   53 o   1.3750   0.3873   1.4420   0.6392   1.3080   0.4374 0.1346000 0.7745000 
1 1 1   24    2   54 o   1.5950   0.5115   1.5160   0.6601   1.6750   0.7814 -0.1586000 1.023000 
1 1 1   24    2   55 o   2.3380   0.5808   2.0720   0.7103   2.6040   0.9191 -0.5322000 1.162000 
1 1 1   24    2   56 o   1.5820   0.5034   1.4500   0.6386   1.7130   0.7783 -0.2638000 1.007000 
1 1 1   24    2   57 o   1.5450   0.4975   1.4820   0.6472   1.6070   0.7558 -0.1253000 0.9950000 
1 1 1   24    2   58 o   1.5520   0.4965   1.5550   0.6676   1.5490   0.7350 0.5839000E-02 0.9930000 
1 1 1   24    2   59 o   1.6680   0.5094   1.7610   0.6962   1.5750   0.7437 0.1860000 1.019000 
1 1 1   24    2   60 o   1.9710   0.5376   2.2080   0.7213   1.7340   0.7974 0.4743000 1.075000 
1 1 1   24    2   61 f   1.5420   0.5031   1.3250   0.6097   1.7590   0.8005 -0.4334000 1.006000 
1 1 1   24    2   62 o   1.4850   0.4929   1.2170   0.5731   1.7540   0.8022 -0.5374000 0.9859000 
1 1 1   24    2   63 o   2.7010   0.7072   2.1210   0.7413   3.2810   1.2050 -1.160000 1.414000 
1 1 1   24    2   64 o   1.7720   0.5667   1.6910   0.6964   1.8530   0.8943 -0.1623000 1.133000 
1 1 1   24    4    0 o   1.7920   0.7348   1.7920   0.7348   1.7920   0.7348 0.000000 0.000000 
1 1 1   24    4    1 o   1.4130   0.4577   1.4940   0.6712   1.3320   0.6223 0.1625000 0.9153000 
1 1 1   24    4    2 o   1.7340   0.5251   1.8170   0.7747   1.6520   0.7089 0.1650000 1.050000 
1 1 1   24    4    3 o   1.6810   0.5192   1.4290   0.6583   1.9340   0.8032 -0.5047000 1.038000 
1 1 1   24    4    4 o   2.2620   0.5690   2.3190   0.7894   2.2040   0.8197 0.1152000 1.138000 
1 1 1   24    4    5 f   1.9510   0.5485   2.0220   0.7737   1.8800   0.7777 0.1423000 1.097000 
1 1 1   24    4    6 o   2.1930   0.5664   2.2680   0.8311   2.1180   0.7696 0.1507000 1.133000 
1 1 1   24    4    7 o   1.7550   0.5207   1.7350   0.7517   1.7760   0.7207 -0.4110000E-01 1.041000 
1 1 1   24    4    8 o   2.5030   0.5414   2.3430   0.7734   2.6640   0.7579 -0.3206000 1.083000 
1 1 1   24    4    9 o   1.7870   0.5012   2.1720   0.7720   1.4010   0.6392 0.7712000 1.002000 
1 1 1   24    4   10 o   2.4090   0.5803   1.8460   0.7385   2.9720   0.8954 -1.125000 1.161000 
1 1 1   24    4   11 f   1.5990   0.5140   1.3900   0.6421   1.8080   0.8028 -0.4175000 1.028000 
1 1 1   24    4   12 o   2.0230   0.5003   2.9270   0.8386   1.1190   0.5460 1.808000 1.001000 
1 1 1   24    4   13 o   1.3810   0.4474   1.1570   0.5695   1.6050   0.6902 -0.4476000 0.8948000 
1 1 1   24    4   14 o   2.3650   0.6294   2.7270   0.9922   2.0030   0.7746 0.7242000 1.259000 
1 1 1   24    4   15 o   2.5900   0.5235   1.8510   0.8417   3.3300   0.6227 -1.480000 1.047000 
1 1 1   24    4   16 o   1.7840   0.4854   1.2550   0.6153   2.3130   0.7510 -1.058000 0.9708000 
1 1 1   24    4   17 o   1.7000   0.4986   1.4300   0.6771   1.9710   0.7321 -0.5412000 0.9972000 
1 1 1   24    4   18 o   2.9650   0.5542   3.4050   0.7855   2.5250   0.7819 0.8799000 1.108000 
1 1 1   24    4   19 o   1.6590   0.5184   1.8350   0.7932   1.4820   0.6678 0.3533000 1.037000 
1 1 1   24    4   20 o   1.7720   0.5215   1.5520   0.7193   1.9930   0.7552 -0.4413000 1.043000 
1 1 1   24    4   21 o   2.2260   0.5617   2.2340   0.8528   2.2190   0.7313 0.1574000E-01 1.123000 
1 1 1   24    4   22 o   1.3330   0.4453   1.4000   0.6672   1.2650   0.5898 0.1341000 0.8906000 
1 1 1   24    4   23 o   2.2920   0.5369   2.0120   0.8229   2.5730   0.6898 -0.5605000 1.074000 
1 1 1   24    4   24 o   1.8990   0.5229   2.4950   0.8554   1.3020   0.6016 1.193000 1.046000 
1 1 1   24    4   25 o   1.4410   0.4666   1.5500   0.7078   1.3320   0.6082 0.2176000 0.9332000 
1 1 1   24    4   26 o   1.8650   0.5194   2.3450   0.8318   1.3840   0.6222 0.9611000 1.039000 
1 1 1   24    4   27 o   1.9890   0.5752   2.0050   0.9045   1.9740   0.7108 0.3080000E-01 1.150000 
1 1 1   24    4   28 o   1.7230   0.5459   2.2780   0.9408   1.1670   0.5539 1.111000 1.092000 
1 1 1   24    4   29 o   1.8730   0.5528   1.9580   0.8710   1.7870   0.6809 0.1712000 1.106000 
1 1 1   24    4   30 f   2.4020   0.6042   3.5210   1.0560   1.2840   0.5872 2.237000 1.208000 
1 1 1   24    4   31 o   2.0020   0.5944   2.2580   0.9806   1.7460   0.6722 0.5120000 1.189000 
1 1 1   24    4   32 o   1.6830   0.5510   2.0990   0.9385   1.2670   0.5777 0.8323000 1.102000 
1 1 1   24    4   33 o   2.6150   0.6379   2.7290   1.0670   2.5010   0.6993 0.2281000 1.276000 
1 1 1   24    4   34 o   1.8690   0.6110   1.4400   0.7179   2.2980   0.9890 -0.8580000 1.222000 
1 1 1   24    4   35 o   2.8770   0.6103   3.7230   1.0110   2.0310   0.6841 1.692000 1.221000 
1 1 1   24    4   36 f   1.7180   0.5419   2.0090   0.9009   1.4270   0.6024 0.5823000 1.084000 
1 1 1   24    4   37 o   1.8670   0.5713   2.1140   0.9553   1.6200   0.6266 0.4941000 1.143000 
1 1 1   24    4   38 o   1.9180   0.5685   2.0660   0.9396   1.7700   0.6403 0.2967000 1.137000 
1 1 1   24    4   39 o   1.6780   0.4189   1.1690   0.5720   2.1870   0.6122 -1.018000 0.8378000 
1 1 1   24    4   40 o   2.5000   0.5334   2.6510   0.8901   2.3490   0.5881 0.3015000 1.067000 
1 1 1   24    4   41 f   2.1070   0.5215   2.3140   0.8277   1.8990   0.6347 0.4148000 1.043000 
1 1 1   24    4   42 o   1.5810   0.4450   1.9450   0.7456   1.2180   0.4860 0.7274000 0.8900000 
1 1 1   24    4   43 o   1.6780   0.3967   1.4400   0.6593   1.9150   0.4415 -0.4752000 0.7934000 
1 1 1   24    4   44 o   1.6720   0.4135   1.4820   0.6666   1.8620   0.4893 -0.3795000 0.8269000 
1 1 1   24    4   45 o   2.9040   0.6126   3.2210   0.6540   2.5870   1.0360 0.6338000 1.225000 
1 1 1   24    4   46 o   2.2740   0.5966   2.1290   0.7673   2.4190   0.9137 -0.2905000 1.193000 
1 1 1   24    4   47 o   2.0310   0.5700   1.7010   0.7039   2.3620   0.8966 -0.6605000 1.140000 
1 1 1   24    4   48 o   1.7020   0.5229   1.7340   0.7126   1.6700   0.7654 0.6429000E-01 1.046000 
1 1 1   24    4   49 o   1.7170   0.5235   1.1910   0.5726   2.2420   0.8766 -1.052000 1.047000 
1 1 1   24    4   50 o   2.0670   0.5780   1.8450   0.7300   2.2900   0.8964 -0.4450000 1.156000 
1 1 1   24    4   51 o   2.1800   0.5774   1.5360   0.6692   2.8230   0.9412 -1.288000 1.155000 
1 1 1   24    4   52 o   1.6500   0.5240   1.2710   0.5985   2.0290   0.8602 -0.7582000 1.048000 
1 1 1   24    4   53 o   2.0790   0.5771   2.0860   0.7583   2.0720   0.8701 0.1412000E-01 1.154000 
1 1 1   24    4   54 o   1.5340   0.5019   1.3970   0.6389   1.6720   0.7741 -0.2744000 1.004000 
1 1 1   24    4   55 o   2.2600   0.5830   2.0770   0.7362   2.4420   0.9041 -0.3645000 1.166000 
1 1 1   24    4   56 o   1.9820   0.5598   1.2310   0.5840   2.7340   0.9551 -1.503000 1.120000 
1 1 1   24    4   57 o   1.4950   0.4945   1.3050   0.6130   1.6850   0.7760 -0.3800000 0.9889000 
1 1 1   24    4   58 o   1.7640   0.5174   2.0400   0.7512   1.4890   0.7116 0.5514000 1.035000 
1 1 1   24    4   59 o   2.8800   0.5422   1.7570   0.7115   4.0030   0.8184 -2.247000 1.084000 
1 1 1   24    4   60 o   1.7720   0.5117   2.1220   0.7572   1.4220   0.6886 0.6995000 1.023000 
1 1 1   24    4   61 o   1.8970   0.6019   1.6230   0.6918   2.1720   0.9852 -0.5495000 1.204000 
1 1 1   24    4   62 o   2.7650   0.6856   1.9250   0.7444   3.6060   1.1510 -1.681000 1.371000 
1 1 1   24    6    0 o   2.6150   0.7579   2.6150   0.7579   2.6150   0.7579 0.000000 0.000000 
1 1 1   24    6    1 o   1.9190   0.5280   2.0310   0.7547   1.8070   0.7386 0.2243000 1.056000 
1 1 1   24    6    2 o   1.4750   0.4767   1.7010   0.7421   1.2480   0.5987 0.4532000 0.9534000 
1 1 1   24    6    3 o   2.1520   0.5551   2.3260   0.8141   1.9780   0.7548 0.3481000 1.110000 
1 1 1   24    6    4 o   2.4190   0.5633   2.6430   0.8208   2.1960   0.7716 0.4472000 1.127000 
1 1 1   24    6    5 o   1.5290   0.4866   1.4500   0.6797   1.6070   0.6964 -0.1569000 0.9732000 
1 1 1   24    6    6 o   2.1570   0.5648   2.2560   0.8495   2.0580   0.7446 0.1977000 1.130000 
1 1 1   24    6    7 o   2.4080   0.5408   1.9660   0.8103   2.8500   0.7165 -0.8837000 1.082000 
1 1 1   24    6    8 o   1.4630   0.4579   1.7330   0.7143   1.1920   0.5731 0.5412000 0.9158000 
1 1 1   24    6    9 o   1.7860   0.5068   1.5350   0.6809   2.0380   0.7508 -0.5030000 1.014000 
1 1 1   24    6   10 o   1.4130   0.4621   1.5900   0.6943   1.2350   0.6100 0.3553000 0.9242000 
1 1 1   24    6   11 o   1.7660   0.5367   1.5920   0.6977   1.9390   0.8158 -0.3471000 1.073000 
1 1 1   24    6   12 o   2.2940   0.5179   2.7270   0.7363   1.8600   0.7284 0.8662000 1.036000 
1 1 1   24    6   13 o   1.2610   0.4191   1.3980   0.6364   1.1240   0.5454 0.2733000 0.8381000 
1 1 1   24    6   14 o   1.7900   0.5029   1.3910   0.6526   2.1890   0.7653 -0.7974000 1.006000 
1 1 1   24    6   15 o   2.4360   0.5975   2.4200   0.9232   2.4530   0.7587 -0.3270000E-01 1.195000 
1 1 1   24    6   16 o   1.7570   0.5371   2.1920   0.8833   1.3210   0.6111 0.8704000 1.074000 
1 1 1   24    6   17 o   2.2880   0.5503   1.9300   0.7785   2.6460   0.7781 -0.7161000 1.101000 
1 1 1   24    6   18 o   1.6160   0.4991   1.5350   0.6886   1.6960   0.7227 -0.1605000 0.9983000 
1 1 1   24    6   19 o   1.7990   0.5332   1.5790   0.7110   2.0180   0.7949 -0.4396000 1.066000 
1 1 1   24    6   20 o   1.6680   0.5102   1.9170   0.7855   1.4200   0.6512 0.4968000 1.020000 
1 1 1   24    6   21 o   2.4320   0.5396   2.2200   0.8194   2.6440   0.7023 -0.4235000 1.079000 
1 1 1   24    6   22 o   1.4600   0.4668   1.4570   0.6764   1.4630   0.6437 -0.6106000E-02 0.9337000 
1 1 1   24    6   23 o   2.3180   0.5386   2.5870   0.7978   2.0490   0.7238 0.5383000 1.077000 
1 1 1   24    6   24 o   2.0600   0.6119   2.4510   1.0130   1.6690   0.6860 0.7826000 1.224000 
1 1 1   24    6   25 o   2.1380   0.6183   2.6220   1.0330   1.6530   0.6796 0.9693000 1.237000 
1 1 1   24    6   26 o   2.8450   0.6479   3.4450   1.0630   2.2450   0.7416 1.200000 1.296000 
1 1 1   24    6   27 o   1.8480   0.5797   2.2580   0.9743   1.4380   0.6285 0.8203000 1.159000 
1 1 1   24    6   28 o   2.0000   0.6020   2.4540   1.0060   1.5460   0.6610 0.9078000 1.204000 
1 1 1   24    6   29 o   2.4320   0.5934   3.6830   1.0420   1.1810   0.5677 2.502000 1.187000 
1 1 1   24    6   30 o   1.7990   0.5583   1.9890   0.8821   1.6090   0.6846 0.3796000 1.117000 
1 1 1   24    6   31 o   2.4830   0.6435   2.7850   1.0480   2.1800   0.7469 0.6050000 1.287000 
1 1 1   24    6   32 o   2.8580   0.6854   3.4660   1.0570   2.2500   0.8725 1.216000 1.371000 
1 1 1   24    6   33 o   1.5560   0.5272   2.1470   0.9422   0.9653   0.4735 1.182000 1.054000 
1 1 1   24    6   34 o   2.5090   0.6298   3.1400   1.0600   1.8790   0.6802 1.261000 1.260000 
1 1 1   24    6   35 o   1.9270   0.5784   2.2460   0.9688   1.6080   0.6322 0.6380000 1.157000 
1 1 1   24    6   36 o   2.2930   0.5975   2.5110   1.0180   2.0750   0.6268 0.4361000 1.195000 
1 1 1   24    6   37 o   1.7020   0.5302   1.8430   0.8646   1.5610   0.6140 0.2823000 1.060000 
1 1 1   24    6   38 o   2.2200   0.5235   2.4970   0.8290   1.9430   0.6396 0.5534000 1.047000 
1 1 1   24    6   39 o   1.6620   0.4989   1.7910   0.8188   1.5330   0.5703 0.2585000 0.9978000 
1 1 1   24    6   40 o   1.5910   0.5015   2.0720   0.8766   1.1090   0.4874 0.9629000 1.003000 
1 1 1   24    6   41 o   2.7060   0.5774   1.7650   0.8023   3.6470   0.8307 -1.883000 1.155000 
1 1 1   24    6   42 o   1.8130   0.5577   1.6240   0.7345   2.0010   0.8395 -0.3766000 1.115000 
1 1 1   24    6   43 o   2.7500   0.7052   2.9680   1.0770   2.5320   0.9105 0.4364000 1.410000 
1 1 1   24    6   44 o   2.3790   0.6984   2.1630   0.9530   2.5940   1.0210 -0.4313000 1.397000 
1 1 1   24    6   45 o   1.8660   0.6148   1.8210   0.8566   1.9110   0.8823 -0.9025000E-01 1.230000 
1 1 1   24    6   46 o   2.8410   0.6718   3.7570   1.0640   1.9260   0.8207 1.831000 1.344000 
1 1 1   24    6   47 o   2.1400   0.6507   2.6130   1.0520   1.6670   0.7657 0.9458000 1.301000 
1 1 1   24    6   48 o   1.9590   0.6180   1.8720   0.8856   2.0460   0.8624 -0.1739000 1.236000 
1 1 1   24    6   49 o   3.3920   0.7332   3.5610   1.1150   3.2230   0.9529 0.3376000 1.466000 
1 1 1   24    6   50 o   1.9590   0.6249   1.9080   0.8963   2.0100   0.8709 -0.1017000 1.250000 
1 1 1   24    6   51 o   2.0740   0.6506   2.2650   0.9971   1.8830   0.8360 0.3814000 1.301000 
1 1 1   24    6   52 o   2.2810   0.6794   2.6910   1.0760   1.8710   0.8303 0.8205000 1.359000 
1 1 1   24    6   53 o   2.0740   0.6204   1.7280   0.8362   2.4200   0.9168 -0.6920000 1.241000 
1 1 1   24    6   54 o   1.7050   0.5671   1.8040   0.8500   1.6050   0.7510 0.1985000 1.134000 
1 1 1   24    6   55 o   2.3840   0.6826   2.6660   1.0540   2.1010   0.8680 0.5649000 1.365000 
1 1 1   24    6   56 o   2.9460   0.6496   2.9960   0.9253   2.8960   0.9119 0.1002000 1.299000 
1 1 1   24    6   57 o   1.6690   0.5462   1.8380   0.8247   1.5010   0.7166 0.3377000 1.092000 
1 1 1   24    6   58 o   2.0830   0.6326   1.2660   0.6285   2.9000   1.0980 -1.635000 1.265000 
1 1 1   24    6   59 o   2.1470   0.6635   1.9670   0.8599   2.3270   1.0110 -0.3596000 1.327000 
1 1 1   24    6   60 o   2.0930   0.5707   1.4260   0.6995   2.7610   0.9020 -1.335000 1.141000 
1 1 1   24    8    0 o   1.1420   0.5557   1.1420   0.5557   1.1420   0.5557 0.000000 0.000000 
1 1 1   24    8    1 o   1.3630   0.4436   1.3180   0.6135   1.4090   0.6408 -0.9074000E-01 0.8871000 
1 1 1   24    8    2 o   1.6800   0.4949   1.4630   0.6577   1.8960   0.7397 -0.4330000 0.9898000 
1 1 1   24    8    3 o   1.6590   0.5019   1.8860   0.7695   1.4310   0.6447 0.4550000 1.004000 
1 1 1   24    8    4 o   1.6360   0.4990   1.7810   0.7478   1.4910   0.6607 0.2906000 0.9979000 
1 1 1   24    8    5 o   1.5300   0.4712   1.3130   0.6215   1.7480   0.7083 -0.4350000 0.9424000 
1 1 1   24    8    6 o   1.6990   0.5086   2.0550   0.8028   1.3430   0.6246 0.7126000 1.017000 
1 1 1   24    8    7 o   2.7620   0.6109   3.6000   0.9799   1.9230   0.7300 1.677000 1.222000 
1 1 1   24    8    8 o   2.3760   0.6100   2.4030   0.9636   2.3490   0.7484 0.5410000E-01 1.220000 
1 1 1   24    8    9 o   2.1180   0.5451   2.5170   0.8294   1.7180   0.7076 0.7998000 1.090000 
1 1 1   24    8   10 o   1.7380   0.5060   2.2290   0.8066   1.2460   0.6113 0.9834000 1.012000 
1 1 1   24    8   11 o   1.9690   0.5479   1.5760   0.7035   2.3620   0.8400 -0.7858000 1.096000 
1 1 1   24    8   12 o   1.4990   0.4750   1.5090   0.6781   1.4900   0.6655 0.1942000E-01 0.9501000 
1 1 1   24    8   13 o   1.4350   0.4724   1.4840   0.7021   1.3860   0.6323 0.9876000E-01 0.9448000 
1 1 1   24    8   14 o   2.1670   0.5528   1.8000   0.7919   2.5340   0.7716 -0.7334000 1.106000 
1 1 1   24    8   15 o   2.1410   0.5472   2.3280   0.8016   1.9530   0.7451 0.3751000 1.094000 
1 1 1   24    8   16 o   2.3670   0.5241   1.7950   0.7436   2.9390   0.7389 -1.144000 1.048000 
1 1 1   24    8   17 o   2.9770   0.5273   2.0070   0.7642   3.9480   0.7268 -1.942000 1.055000 
1 1 1   24    8   18 o   2.0700   0.5471   1.5680   0.6918   2.5720   0.8477 -1.003000 1.094000 
1 1 1   24    8   19 f   1.8230   0.5362   1.8090   0.7822   1.8360   0.7338 -0.2704000E-01 1.072000 
1 1 1   24    8   20 o   2.2130   0.5537   2.0850   0.8140   2.3410   0.7509 -0.2554000 1.107000 
1 1 1   24    8   21 o   1.9760   0.5342   1.5610   0.6862   2.3920   0.8190 -0.8306000 1.068000 
1 1 1   24    8   22 o   2.0720   0.5423   2.3990   0.7810   1.7450   0.7525 0.6536000 1.085000 
1 1 1   24    8   23 f   1.8690   0.5033   2.3010   0.7675   1.4370   0.6512 0.8636000 1.007000 
1 1 1   24    8   24 f   2.1410   0.5353   2.4680   0.7811   1.8140   0.7322 0.6541000 1.071000 
1 1 1   24    8   25 o   1.4620   0.4634   1.6470   0.7014   1.2780   0.6059 0.3689000 0.9269000 
1 1 1   24    8   26 o   1.9090   0.5067   1.5400   0.6768   2.2790   0.7544 -0.7398000 1.013000 
1 1 1   24    8   27 o   1.6230   0.4862   1.7810   0.7318   1.4650   0.6404 0.3158000 0.9725000 
1 1 1   24    8   28 o   1.4400   0.4556   1.5280   0.6747   1.3520   0.6124 0.1766000 0.9111000 
1 1 1   24    8   29 o   2.2240   0.6230   2.5720   1.0300   1.8760   0.7008 0.6955000 1.246000 
1 1 1   24    8   30 o   2.8050   0.6409   3.3290   1.0690   2.2810   0.7078 1.048000 1.282000 
1 1 1   24    8   31 o   1.5520   0.4642   1.3610   0.6205   1.7430   0.6906 -0.3812000 0.9284000 
1 1 1   24    8   32 o   2.1130   0.5670   1.8750   0.7277   2.3520   0.8697 -0.4769000 1.134000 
1 1 1   24    8   33 o   1.8000   0.5889   2.2290   0.9717   1.3700   0.6654 0.8585000 1.178000 
1 1 1   24    8   34 o   1.9510   0.5584   2.0300   0.9066   1.8720   0.6520 0.1581000 1.117000 
1 1 1   24    8   35 o   1.9720   0.5534   2.0210   0.8989   1.9230   0.6457 0.9874000E-01 1.107000 
1 1 1   24    8   36 o   2.0370   0.5886   3.1900   1.0930   0.8849   0.4363 2.305000 1.177000 
1 1 1   24    8   37 o   1.6580   0.4939   1.7470   0.7778   1.5680   0.6090 0.1784000 0.9879000 
1 1 1   24    8   38 o   1.9920   0.5677   2.9680   1.0300   1.0160   0.4778 1.952000 1.135000 
1 1 1   24    8   39 o   1.3400   0.4536   1.6130   0.7680   1.0670   0.4829 0.5464000 0.9072000 
1 1 1   24    8   40 o   1.6270   0.4787   1.8680   0.8047   1.3850   0.5187 0.4835000 0.9574000 
1 1 1   24    8   41 o   2.5750   0.5980   1.9820   0.8189   3.1680   0.8717 -1.186000 1.196000 
1 1 1   24    8   42 o   2.8020   0.6916   2.6080   0.8524   2.9960   1.0890 -0.3877000 1.383000 
1 1 1   24    8   43 o   2.3870   0.6564   1.5170   0.7000   3.2580   1.1100 -1.741000 1.313000 
1 1 1   24    8   44 o   2.2330   0.6568   1.8780   0.7801   2.5890   1.0570 -0.7117000 1.314000 
1 1 1   24    8   45 o   1.9260   0.5828   1.7750   0.7699   2.0760   0.8752 -0.3011000 1.166000 
1 1 1   24    8   46 o   2.1550   0.5819   2.5160   0.8339   1.7940   0.8117 0.7214000 1.164000 
1 1 1   24    8   47 o   1.6860   0.5379   1.4960   0.6928   1.8760   0.8229 -0.3800000 1.076000 
1 1 1   24    8   48 o   3.0950   0.6072   3.3220   0.7654   2.8680   0.9428 0.4540000 1.214000 
1 1 1   24    8   49 o   2.7450   0.6218   2.3650   0.8329   3.1260   0.9236 -0.7616000 1.244000 
1 1 1   24    8   50 o   1.5910   0.5169   1.1810   0.5822   2.0010   0.8544 -0.8201000 1.034000 
1 1 1   24    8   51 o   1.9960   0.5776   2.1790   0.8206   1.8130   0.8132 0.3658000 1.155000 
1 1 1   24    8   52 o   1.8750   0.5706   1.8840   0.7877   1.8670   0.8259 0.1755000E-01 1.141000 
1 1 1   24    8   53 o   1.4930   0.4976   1.4970   0.6948   1.4900   0.7126 0.7154000E-02 0.9952000 
1 1 1   24    8   54 o   2.3170   0.6534   2.1010   0.8213   2.5340   1.0160 -0.4325000 1.307000 
1 1 1   24    8   55 o   2.4540   0.6563   2.5880   0.8701   2.3200   0.9827 0.2671000 1.313000 
1 1 1   24    8   56 o   2.4140   0.6654   1.8700   0.7998   2.9590   1.0640 -1.088000 1.331000 
1 1 1   24    8   57 f   1.3350   0.6581   1.3350   0.6581  ?   ?       ?      ? 
1 1 1   24   10    0 o   1.2420   0.6017   1.2420   0.6017   1.2420   0.6017 0.000000 0.000000 
1 1 1   24   10    1 o   1.8840   0.5380   2.2300   0.8204   1.5390   0.6961 0.6905000 1.076000 
1 1 1   24   10    2 o   1.4130   0.4637   1.5710   0.7017   1.2550   0.6063 0.3159000 0.9274000 
1 1 1   24   10    3 o   2.3890   0.5663   2.6090   0.8055   2.1690   0.7962 0.4397000 1.133000 
1 1 1   24   10    4 o   1.6400   0.5101   1.5210   0.6910   1.7590   0.7505 -0.2381000 1.020000 
1 1 1   24   10    5 o   2.1450   0.5334   1.6290   0.7116   2.6610   0.7948 -1.033000 1.067000 
1 1 1   24   10    6 o   1.9410   0.5534   1.8010   0.7583   2.0820   0.8062 -0.2810000 1.107000 
1 1 1   24   10    7 o   2.1850   0.5662   2.4090   0.8182   1.9610   0.7829 0.4479000 1.132000 
1 1 1   24   10    8 o   1.8650   0.5268   1.7810   0.7514   1.9500   0.7385 -0.1696000 1.054000 
1 1 1   24   10    9 o   3.2210   0.6414   3.3590   1.0750   3.0820   0.7005 0.2776000 1.283000 
1 1 1   24   10   10 o   1.8720   0.5711   1.9090   0.8848   1.8360   0.7223 0.7289000E-01 1.142000 
1 1 1   24   10   11 o   1.7780   0.5363   1.7970   0.7956   1.7580   0.7194 0.3898000E-01 1.073000 
1 1 1   24   10   12 o   2.6420   0.5732   3.1490   0.8666   2.1340   0.7505 1.015000 1.146000 
1 1 1   24   10   13 o   1.9920   0.5595   1.5560   0.6936   2.4270   0.8781 -0.8712000 1.119000 
1 1 1   24   10   14 o   1.4870   0.4854   1.2340   0.5883   1.7410   0.7723 -0.5074000 0.9708000 
1 1 1   24   10   15 o   1.9220   0.5369   2.0140   0.7418   1.8310   0.7765 0.1831000 1.074000 
1 1 1   24   10   16 o   1.9650   0.5440   1.7510   0.7266   2.1800   0.8098 -0.4289000 1.088000 
1 1 1   24   10   17 o   1.9040   0.5332   1.8980   0.7455   1.9110   0.7625 -0.1275000E-01 1.066000 
1 1 1   24   10   18 o   1.5580   0.4765   1.8990   0.7490   1.2170   0.5893 0.6824000 0.9530000 
1 1 1   24   10   19 o   1.5550   0.4842   1.6030   0.6903   1.5080   0.6790 0.9445000E-01 0.9683000 
1 1 1   24   10   20 o   1.5400   0.4675   1.3700   0.6220   1.7100   0.6982 -0.3398000 0.9350000 
1 1 1   24   10   21 o   1.9520   0.5140   1.9760   0.7264   1.9290   0.7273 0.4689000E-01 1.028000 
1 1 1   24   10   22 o   1.3190   0.4302   1.1860   0.5639   1.4510   0.6500 -0.2647000 0.8605000 
1 1 1   24   10   23 o   2.3250   0.4988   2.9770   0.7176   1.6730   0.6929 1.304000 0.9976000 
1 1 1   24   10   24 o   2.0320   0.4596   1.3150   0.6176   2.7480   0.6807 -1.433000 0.9191000 
1 1 1   24   10   25 o   1.3130   0.4334   1.2410   0.5844   1.3860   0.6403 -0.1441000 0.8669000 
1 1 1   24   10   26 o   1.6910   0.4957   1.7350   0.6982   1.6470   0.7038 0.8768000E-01 0.9913000 
1 1 1   24   10   27 o   2.4700   0.5019   2.3770   0.7220   2.5630   0.6973 -0.1858000 1.004000 
1 1 1   24   10   28 o   1.7140   0.4706   1.3350   0.6164   2.0930   0.7113 -0.7584000 0.9412000 
1 1 1   24   10   29 o   2.0330   0.5046   2.1730   0.7365   1.8930   0.6900 0.2793000 1.009000 
1 1 1   24   10   30 o   2.5000   0.4516   3.2760   0.5883   1.7250   0.6854 1.551000 0.9033000 
1 1 1   24   10   31 o   2.4240   0.6592   2.9720   1.1220   1.8770   0.6931 1.094000 1.318000 
1 1 1   24   10   32 o   2.6480   0.6549   3.6840   1.1370   1.6120   0.6507 2.073000 1.310000 
1 1 1   24   10   33 o   1.7220   0.4649   1.4320   0.6295   2.0110   0.6842 -0.5791000 0.9297000 
1 1 1   24   10   34 o   1.5890   0.5062   1.3570   0.6111   1.8210   0.8072 -0.4634000 1.012000 
1 1 1   24   10   35 o   2.4260   0.5400   2.5160   0.6237   2.3360   0.8817 0.1798000 1.080000 
1 1 1   24   10   36 o   1.9010   0.4634   2.1180   0.6747   1.6840   0.6354 0.4334000 0.9268000 
1 1 1   24   10   37 o   1.1430   0.3773   1.1360   0.5350   1.1490   0.5322 -0.1242000E-01 0.7547000 
1 1 1   24   10   38 o   1.2260   0.3843   1.0460   0.4994   1.4050   0.5843 -0.3595000 0.7687000 
1 1 1   24   10   39 o   1.0430   0.3469   1.1050   0.5116   0.9817   0.4685 0.1233000 0.6937000 
1 1 1   24   10   40 o   1.2790   0.3951   1.3000   0.5669   1.2580   0.5504 0.4275000E-01 0.7901000 
1 1 1   24   10   41 o   2.3150   0.6223   1.3170   0.5508   3.3130   1.1160 -1.997000 1.245000 
1 1 1   24   10   42 o   2.3130   0.6671   2.3250   0.8652   2.3000   1.0160 0.2544000E-01 1.334000 
1 1 1   24   10   43 o   1.9340   0.5861   2.0210   0.8398   1.8460   0.8178 0.1749000 1.172000 
1 1 1   24   10   44 o   1.9720   0.5818   2.1920   0.8507   1.7530   0.7940 0.4393000 1.164000 
1 1 1   24   10   45 o   1.6830   0.5403   1.6260   0.7404   1.7410   0.7872 -0.1154000 1.081000 
1 1 1   24   10   46 o   2.1580   0.6165   2.2190   0.8759   2.0970   0.8677 0.1222000 1.233000 
1 1 1   24   10   47 o   1.9620   0.5611   1.3710   0.6563   2.5540   0.9103 -1.183000 1.122000 
1 1 1   24   10   48 f   2.4240   0.6188   2.4580   0.8530   2.3900   0.8967 0.6849000E-01 1.238000 
1 1 1   24   10   49 o   2.0580   0.5982   2.1360   0.8455   1.9790   0.8464 0.1565000 1.196000 
1 1 1   24   10   50 o   1.9490   0.6139   1.4330   0.6740   2.4650   1.0260 -1.032000 1.228000 
1 1 1   24   10   51 o   2.6430   0.6778   2.0280   0.8189   3.2590   1.0800 -1.232000 1.356000 
1 1 1   24   10   52 o   1.7400   0.5759   1.9550   0.8669   1.5250   0.7583 0.4298000 1.152000 
1 1 1   24   12    0 o   1.8310   0.7581   1.8310   0.7581   1.8310   0.7581 0.000000 0.000000 
1 1 1   24   12    1 o   1.7750   0.5224   2.0470   0.7906   1.5030   0.6832 0.5436000 1.045000 
1 1 1   24   12    2 o   1.4010   0.4552   1.5970   0.6971   1.2050   0.5855 0.3926000 0.9103000 
1 1 1   24   12    3 o   1.4670   0.4735   1.4670   0.6667   1.4670   0.6724 0.1924000E-03 0.9469000 
1 1 1   24   12    4 o   1.9910   0.5489   1.9410   0.7729   2.0420   0.7796 -0.1003000 1.098000 
1 1 1   24   12    5 o   1.5360   0.4860   1.6630   0.7208   1.4100   0.6521 0.2533000 0.9720000 
1 1 1   24   12    6 o   1.7790   0.4983   1.2610   0.6014   2.2980   0.7947 -1.037000 0.9966000 
1 1 1   24   12    7 o   1.8000   0.5098   2.3140   0.8146   1.2860   0.6131 1.028000 1.020000 
1 1 1   24   12    8 o   1.5390   0.4939   1.9040   0.8035   1.1740   0.5747 0.7299000 0.9879000 
1 1 1   24   12    9 o   1.4690   0.4766   1.3460   0.6483   1.5930   0.6987 -0.2473000 0.9532000 
1 1 1   24   12   10 o   1.5540   0.4912   1.6940   0.7313   1.4130   0.6558 0.2807000 0.9823000 
1 1 1   24   12   11 o   1.6890   0.5169   1.7420   0.7442   1.6370   0.7176 0.1052000 1.034000 
1 1 1   24   12   12 o   1.6790   0.5567   1.7060   0.8097   1.6520   0.7643 0.5405000E-01 1.113000 
1 1 1   24   12   13 o   2.2290   0.6475   2.6760   1.0210   1.7830   0.7969 0.8924000 1.295000 
1 1 1   24   12   14 o   2.2440   0.5801   1.7050   0.7314   2.7830   0.9006 -1.078000 1.160000 
1 1 1   24   12   15 o   2.2910   0.5083   2.9830   0.7349   1.6000   0.7025 1.382000 1.017000 
1 1 1   24   12   16 o   1.9450   0.5786   1.6760   0.7187   2.2140   0.9071 -0.5376000 1.157000 
1 1 1   24   12   17 o   1.9810   0.5453   1.4310   0.6525   2.5310   0.8738 -1.100000 1.091000 
1 1 1   24   12   18 o   1.2770   0.4261   1.4910   0.6724   1.0630   0.5235 0.4284000 0.8522000 
1 1 1   24   12   19 o   1.6870   0.4973   1.7070   0.7081   1.6660   0.6984 0.4162000E-01 0.9946000 
1 1 1   24   12   20 f   1.3530   0.4434   1.3830   0.6381   1.3220   0.6157 0.6096000E-01 0.8867000 
1 1 1   24   12   21 o   1.3680   0.4450   1.4320   0.6513   1.3040   0.6066 0.1273000 0.8900000 
1 1 1   24   12   22 o   2.1530   0.4859   2.8440   0.7218   1.4620   0.6507 1.382000 0.9718000 
1 1 1   24   12   23 o   1.4850   0.4556   1.8300   0.7256   1.1390   0.5513 0.6903000 0.9112000 
1 1 1   24   12   24 o   2.6010   0.5059   2.6560   0.7232   2.5460   0.7077 0.1104000 1.012000 
1 1 1   24   12   25 o   1.4310   0.4500   1.6860   0.7031   1.1760   0.5620 0.5096000 0.9001000 
1 1 1   24   12   26 o   1.9050   0.5025   1.7140   0.7003   2.0960   0.7207 -0.3826000 1.005000 
1 1 1   24   12   27 o   1.8550   0.5055   1.6540   0.7086   2.0570   0.7210 -0.4032000 1.011000 
1 1 1   24   12   28 f   2.1560   0.5214   2.0490   0.7597   2.2640   0.7143 -0.2151000 1.043000 
1 1 1   24   12   29 o   1.9910   0.5176   1.9220   0.7119   2.0600   0.7516 -0.1379000 1.035000 
1 1 1   24   12   30 o   1.5150   0.4703   1.4830   0.6464   1.5460   0.6832 -0.6329000E-01 0.9405000 
1 1 1   24   12   31 o   1.5180   0.4582   1.3670   0.6165   1.6700   0.6780 -0.3024000 0.9164000 
1 1 1   24   12   32 o   1.7860   0.4825   1.6280   0.6654   1.9440   0.6989 -0.3158000 0.9650000 
1 1 1   24   12   33 o   1.4700   0.4467   1.3430   0.6056   1.5970   0.6569 -0.2537000 0.8935000 
1 1 1   24   12   34 o   2.3060   0.4766   2.1690   0.6890   2.4430   0.6588 -0.2744000 0.9533000 
1 1 1   24   12   35 o   1.2170   0.3958   1.1930   0.5526   1.2410   0.5667 -0.4830000E-01 0.7916000 
1 1 1   24   12   36 o   1.3510   0.4446   1.4440   0.6821   1.2590   0.5705 0.1849000 0.8892000 
1 1 1   24   12   37 o   1.4130   0.4576   1.4620   0.6938   1.3640   0.5969 0.9792000E-01 0.9153000 
1 1 1   24   12   38 o   1.0130   0.3471   1.0140   0.4864   1.0130   0.4954 0.6136000E-03 0.6943000 
1 1 1   24   12   39 f   2.2930   0.6264   1.7790   0.6288   2.8060   1.0840 -1.027000 1.253000 
1 1 1   24   12   40 o   1.7490   0.5171   1.1120   0.5116   2.3870   0.8987 -1.275000 1.034000 
1 1 1   24   12   41 o   1.9660   0.4996   2.1330   0.6106   1.8000   0.7911 0.3334000 0.9993000 
1 1 1   24   12   42 o   1.8370   0.5247   1.0680   0.4971   2.6050   0.9241 -1.537000 1.049000 
1 1 1   24   12   43 o   1.4480   0.4770   1.0470   0.4857   1.8490   0.8211 -0.8016000 0.9540000 
1 1 1   24   12   44 o   2.1360   0.5788   1.7940   0.5863   2.4780   0.9983 -0.6837000 1.158000 
1 1 1   24   12   45 o   2.7060   0.6001   1.6740   0.6158   3.7370   1.0300 -2.063000 1.200000 
1 1 1   24   14    0 o   1.6520   0.7155   1.6520   0.7155   1.6520   0.7155 0.000000 0.000000 
1 1 1   24   14    1 o   2.0520   0.5548   2.1950   0.7982   1.9090   0.7709 0.2867000 1.110000 
1 1 1   24   14    2 o   1.5140   0.4824   1.6820   0.7279   1.3470   0.6333 0.3353000 0.9649000 
1 1 1   24   14    3 o   1.9270   0.5405   2.1120   0.7924   1.7420   0.7354 0.3700000 1.081000 
1 1 1   24   14    4 o   2.0860   0.5691   2.6060   0.9022   1.5660   0.6938 1.040000 1.138000 
1 1 1   24   14    5 o   2.2040   0.5935   2.2330   0.8787   2.1740   0.7981 0.5886000E-01 1.187000 
1 1 1   24   14    6 o   1.8220   0.5310   1.6180   0.7079   2.0250   0.7917 -0.4075000 1.062000 
1 1 1   24   14    7 o   1.9310   0.5209   2.3500   0.7892   1.5130   0.6802 0.8378000 1.042000 
1 1 1   24   14    8 o   1.8130   0.5622   1.6230   0.7115   2.0020   0.8706 -0.3790000 1.124000 
1 1 1   24   14    9 o   1.8960   0.5589   1.3570   0.6436   2.4350   0.9139 -1.077000 1.118000 
1 1 1   24   14   10 o   1.4730   0.4741   1.7550   0.7397   1.1900   0.5931 0.5642000 0.9481000 
1 1 1   24   14   11 o   1.7140   0.5129   1.8900   0.7643   1.5380   0.6843 0.3524000 1.026000 
1 1 1   24   14   12 o   1.8590   0.5109   2.2840   0.7762   1.4330   0.6644 0.8513000 1.022000 
1 1 1   24   14   13 o   2.7640   0.5472   3.0240   0.7384   2.5040   0.8078 0.5207000 1.094000 
1 1 1   24   14   14 o   1.4800   0.4766   1.4240   0.6556   1.5360   0.6918 -0.1124000 0.9531000 
1 1 1   24   14   15 o   2.1830   0.5574   2.3310   0.7939   2.0340   0.7827 0.2971000 1.115000 
1 1 1   24   14   16 o   1.5970   0.4991   1.5890   0.7010   1.6060   0.7105 -0.1685000E-01 0.9981000 
1 1 1   24   14   17 o   2.2140   0.6098   2.1160   0.9277   2.3110   0.7918 -0.1942000 1.220000 
1 1 1   24   14   18 o   1.9290   0.5908   2.4030   0.9712   1.4540   0.6732 0.9486000 1.182000 
1 1 1   24   14   19 o   1.5130   0.4850   1.5930   0.7081   1.4320   0.6628 0.1617000 0.9699000 
1 1 1   24   14   20 o   1.7040   0.5077   1.4170   0.6563   1.9910   0.7748 -0.5738000 1.015000 
1 1 1   24   14   21 o   2.2200   0.5826   2.5360   0.7915   1.9040   0.8550 0.6319000 1.165000 
1 1 1   24   14   22 o   2.1290   0.5953   1.4600   0.6668   2.7990   0.9864 -1.339000 1.191000 
1 1 1   24   14   23 o   1.6870   0.5055   1.4430   0.6606   1.9300   0.7654 -0.4871000 1.011000 
1 1 1   24   14   24 o   2.2780   0.5494   2.3160   0.7707   2.2400   0.7832 0.7574000E-01 1.099000 
1 1 1   24   14   25 o   2.5940   0.5402   2.7100   0.7541   2.4790   0.7738 0.2309000 1.080000 
1 1 1   24   14   26 o   2.2760   0.5301   2.0650   0.7788   2.4870   0.7195 -0.4220000 1.060000 
1 1 1   24   14   27 o   1.3930   0.4522   1.4560   0.6624   1.3300   0.6159 0.1256000 0.9045000 
1 1 1   24   14   28 o   1.4590   0.4591   1.7660   0.7306   1.1530   0.5561 0.6131000 0.9182000 
1 1 1   24   14   29 o   1.7970   0.5111   1.9640   0.7579   1.6290   0.6859 0.3350000 1.022000 
1 1 1   24   14   30 o   2.2710   0.5559   2.7760   0.8666   1.7650   0.6967 1.012000 1.112000 
1 1 1   24   14   31 o   2.1370   0.5468   2.6820   0.8619   1.5920   0.6730 1.090000 1.094000 
1 1 1   24   14   32 o   2.1030   0.5086   1.8350   0.7256   2.3710   0.7129 -0.5365000 1.017000 
1 1 1   24   14   33 o   2.2120   0.5078   2.2900   0.7195   2.1340   0.7168 0.1560000 1.016000 
1 1 1   24   14   34 o   1.4750   0.4571   1.6110   0.6713   1.3380   0.6207 0.2725000 0.9143000 
1 1 1   24   14   35 o   1.4890   0.4579   1.6540   0.6814   1.3240   0.6118 0.3300000 0.9157000 
1 1 1   24   14   36 f   1.6050   0.4831   1.4910   0.6569   1.7180   0.7085 -0.2266000 0.9662000 
1 1 1   24   16    0 o   2.0820   0.8982   2.0820   0.8982   2.0820   0.8982 0.000000 0.000000 
1 1 1   24   16    1 o   2.1200   0.5570   1.1810   0.5824   3.0590   0.9496 -1.878000 1.114000 
1 1 1   24   16    2 o   1.7220   0.5316   1.7190   0.7508   1.7260   0.7529 -0.7250000E-02 1.063000 
1 1 1   24   16    3 o   2.2280   0.6192   2.1630   0.8105   2.2930   0.9364 -0.1300000 1.238000 
1 1 1   24   16    4 o   2.3570   0.6268   1.9100   0.7840   2.8050   0.9782 -0.8952000 1.254000 
1 1 1   24   16    5 f   2.0580   0.6026   1.9410   0.7866   2.1740   0.9131 -0.2336000 1.205000 
1 1 1   24   16    6 o   1.7560   0.5233   1.4110   0.6601   2.1010   0.8122 -0.6896000 1.047000 
1 1 1   24   16    7 o   1.7240   0.5250   1.5460   0.7060   1.9020   0.7771 -0.3564000 1.050000 
1 1 1   24   16    8 o   1.7710   0.5382   1.9920   0.8105   1.5500   0.7084 0.4426000 1.076000 
1 1 1   24   16    9 o   1.9320   0.5566   1.8260   0.7650   2.0380   0.8087 -0.2120000 1.113000 
1 1 1   24   16   10 o   1.9460   0.5558   1.6300   0.7244   2.2620   0.8431 -0.6326000 1.112000 
1 1 1   24   16   11 o   1.7670   0.5314   1.5880   0.7095   1.9460   0.7913 -0.3588000 1.063000 
1 1 1   24   16   12 o   2.0420   0.5451   1.4890   0.6882   2.5940   0.8455 -1.105000 1.090000 
1 1 1   24   16   13 o   2.6970   0.5506   2.1150   0.8035   3.2780   0.7531 -1.162000 1.101000 
1 1 1   24   16   14 o   1.4890   0.4700   1.1210   0.5573   1.8580   0.7569 -0.7377000 0.9399000 
1 1 1   24   16   15 f   1.4740   0.4817   1.4430   0.6734   1.5050   0.6890 -0.6145000E-01 0.9635000 
1 1 1   24   16   16 o   1.7450   0.5201   2.0690   0.8013   1.4220   0.6633 0.6464000 1.040000 
1 1 1   24   16   17 o   1.5910   0.5058   1.5860   0.7166   1.5970   0.7141 -0.1067000E-01 1.012000 
1 1 1   24   16   18 o   1.5750   0.5001   1.3780   0.6523   1.7730   0.7581 -0.3944000 1.000000 
1 1 1   24   16   19 o   1.6610   0.5147   1.4960   0.6868   1.8270   0.7667 -0.3305000 1.029000 
1 1 1   24   16   20 o   1.8900   0.5454   2.1430   0.8195   1.6370   0.7200 0.5052000 1.091000 
1 1 1   24   16   21 o   2.2520   0.9165  ?   ?    2.2520   0.9165      ?      ? 
1 1 1   25    1    0 o   1.9390   0.7590   1.9390   0.7590   1.9390   0.7590 0.000000 0.000000 
1 1 1   25    1    1 o   2.1690   0.5021   1.5410   0.6841   2.7960   0.7351 -1.255000 1.004000 
1 1 1   25    1    2 o   2.2280   0.5459   2.2660   0.7741   2.1900   0.7698 0.7619000E-01 1.092000 
1 1 1   25    1    3 o   2.1380   0.5380   2.3420   0.7766   1.9340   0.7447 0.4085000 1.076000 
1 1 1   25    1    4 o   2.4490   0.5105   1.8430   0.7444   3.0550   0.6989 -1.212000 1.021000 
1 1 1   25    1    5 o   2.0130   0.5224   2.1300   0.7644   1.8950   0.7121 0.2350000 1.045000 
1 1 1   25    1    6 o   1.6930   0.5100   1.8540   0.7478   1.5330   0.6937 0.3205000 1.020000 
1 1 1   25    1    7 o   2.2430   0.5577   2.2050   0.7760   2.2810   0.8013 -0.7631000E-01 1.115000 
1 1 1   25    1    8 o   1.6100   0.4989   1.7310   0.7283   1.4890   0.6819 0.2417000 0.9977000 
1 1 1   25    1    9 o   1.7400   0.5238   2.3830   0.9014   1.0970   0.5340 1.287000 1.048000 
1 1 1   25    1   10 f   2.0840   0.5648   1.7190   0.7735   2.4480   0.8231 -0.7298000 1.130000 
1 1 1   25    1   11 o   2.5450   0.5784   2.9100   0.8985   2.1810   0.7287 0.7295000 1.157000 
1 1 1   25    1   12 o   2.3320   0.5378   2.4510   0.7861   2.2130   0.7343 0.2379000 1.076000 
1 1 1   25    1   13 o   2.1780   0.5497   2.8980   0.8907   1.4580   0.6443 1.440000 1.099000 
1 1 1   25    1   14 o   1.7820   0.5393   1.8900   0.8125   1.6740   0.7092 0.2164000 1.079000 
1 1 1   25    1   15 o   2.2110   0.5369   2.6430   0.7938   1.7800   0.7231 0.8633000 1.074000 
1 1 1   25    1   16 o   1.9240   0.5244   2.3040   0.7986   1.5440   0.6800 0.7603000 1.049000 
1 1 1   25    1   17 o   2.1260   0.5827   2.0870   0.7828   2.1650   0.8634 -0.7845000E-01 1.165000 
1 1 1   25    1   18 o   1.6880   0.5096   1.0170   0.5040   2.3590   0.8858 -1.342000 1.019000 
1 1 1   25    1   19 o   1.4880   0.4604   1.3200   0.6140   1.6560   0.6862 -0.3361000 0.9208000 
1 1 1   25    1   20 o   1.7050   0.4954   1.7620   0.7226   1.6470   0.6778 0.1156000 0.9907000 
1 1 1   25    1   21 o   1.5800   0.4747   1.4970   0.6611   1.6630   0.6813 -0.1655000 0.9494000 
1 1 1   25    1   22 o   1.6940   0.5207   1.9050   0.8226   1.4830   0.6384 0.4217000 1.041000 
1 1 1   25    1   23 o   1.7130   0.5132   1.6970   0.7662   1.7280   0.6830 -0.3136000E-01 1.026000 
1 1 1   25    1   24 o   1.9070   0.5417   2.3490   0.8752   1.4660   0.6385 0.8834000 1.083000 
1 1 1   25    1   25 o   1.6330   0.4809   1.6130   0.6933   1.6530   0.6666 -0.4009000E-01 0.9618000 
1 1 1   25    1   26 o   1.5180   0.4536   1.9110   0.7311   1.1250   0.5371 0.7854000 0.9071000 
1 1 1   25    1   27 o   1.3770   0.4344   1.1710   0.5651   1.5830   0.6599 -0.4113000 0.8688000 
1 1 1   25    1   28 o   2.1970   0.5039   2.3850   0.7267   2.0090   0.6982 0.3764000 1.008000 
1 1 1   25    1   29 o   1.9210   0.4990   1.8780   0.7200   1.9650   0.6911 -0.8704000E-01 0.9980000 
1 1 1   25    1   30 o   1.7640   0.4899   1.8510   0.7200   1.6780   0.6646 0.1731000 0.9799000 
1 1 1   25    1   31 o   1.8520   0.4928   1.8520   0.7186   1.8520   0.6745 -0.3709000E-03 0.9856000 
1 1 1   25    1   32 o   1.6670   0.4537   2.2210   0.7388   1.1120   0.5270 1.109000 0.9075000 
1 1 1   25    1   33 o   1.8100   0.4900   1.9060   0.7272   1.7150   0.6569 0.1902000 0.9799000 
1 1 1   25    1   34 o   1.5540   0.4675   1.5960   0.6807   1.5120   0.6411 0.8445000E-01 0.9351000 
1 1 1   25    1   35 o   1.4280   0.4287   1.0390   0.5121   1.8160   0.6877 -0.7773000 0.8574000 
1 1 1   25    1   36 o   1.5910   0.4825   1.7090   0.7276   1.4730   0.6340 0.2362000 0.9651000 
1 1 1   25    1   37 o   1.4650   0.4577   1.6730   0.7176   1.2580   0.5684 0.4146000 0.9154000 
1 1 1   25    1   38 o   1.7300   0.4598   1.4470   0.6444   2.0130   0.6560 -0.5656000 0.9196000 
1 1 1   25    1   39 o   1.6160   0.4715   1.7110   0.7090   1.5220   0.6218 0.1889000 0.9430000 
1 1 1   25    1   40 o   1.6410   0.4756   1.6780   0.6998   1.6040   0.6444 0.7447000E-01 0.9513000 
1 1 1   25    1   41 o   1.2330   0.3934   1.3010   0.5681   1.1650   0.5443 0.1356000 0.7868000 
1 1 1   25    1   42 o   1.7240   0.3951   0.9655   0.4683   2.4820   0.6365 -1.517000 0.7902000 
1 1 1   25    1   43 o   1.5860   0.3953   1.2090   0.5474   1.9630   0.5705 -0.7537000 0.7906000 
1 1 1   25    1   44 f   2.3600   0.3947   2.2910   0.6062   2.4300   0.5058 -0.1384000 0.7895000 
1 1 1   25    1   45 o   1.5000   0.4028   1.8310   0.6233   1.1680   0.5103 0.6624000 0.8055000 
1 1 1   25    1   46 f   1.5960   0.4293   1.8060   0.6164   1.3860   0.5977 0.4200000 0.8586000 
1 1 1   25    1   47 o   1.6310   0.4153   1.1640   0.5299   2.0980   0.6396 -0.9341000 0.8306000 
1 1 1   25    1   48 o   1.8440   0.4384   1.9780   0.5969   1.7100   0.6421 0.2684000 0.8767000 
1 1 1   25    1   49 o   1.3470   0.3866   1.2320   0.5433   1.4620   0.5501 -0.2300000 0.7732000 
1 1 1   25    1   50 f   1.1440   0.3600   1.2800   0.5515   1.0080   0.4629 0.2715000 0.7200000 
1 1 1   25    1   51 o   1.2580   0.3690   1.0850   0.5000   1.4300   0.5428 -0.3449000 0.7380000 
1 1 1   25    1   52 o   0.9676   0.3220   0.9757   0.4668   0.9596   0.4437 0.1618000E-01 0.6441000 
1 1 1   25    1   53 o   1.6460   0.3980   1.5550   0.5924   1.7360   0.5318 -0.1806000 0.7961000 
1 1 1   25    1   54 o   1.4860   0.4208   1.8320   0.6872   1.1390   0.4860 0.6937000 0.8417000 
1 1 1   25    1   55 o   1.4800   0.4491   1.5410   0.7315   1.4190   0.5211 0.1222000 0.8981000 
1 1 1   25    1   56 f   1.9300   0.5379   2.7910   0.9682   1.0690   0.4692 1.722000 1.076000 
1 1 1   25    1   57 o   1.8240   0.5303   2.6300   0.9588   1.0190   0.4532 1.612000 1.061000 
1 1 1   25    3    0 o   1.6860   0.7039   1.6860   0.7039   1.6860   0.7039 0.000000 0.000000 
1 1 1   25    3    1 o   1.8000   0.4954   2.1000   0.7346   1.5000   0.6648 0.5999000 0.9908000 
1 1 1   25    3    2 o   1.7570   0.4772   2.2710   0.7390   1.2420   0.6039 1.029000 0.9543000 
1 1 1   25    3    3 o   1.9310   0.5093   1.2990   0.6081   2.5630   0.8172 -1.264000 1.019000 
1 1 1   25    3    4 o   1.6790   0.4900   1.9950   0.7393   1.3640   0.6432 0.6310000 0.9799000 
1 1 1   25    3    5 o   1.4420   0.4552   1.3020   0.6064   1.5810   0.6791 -0.2784000 0.9104000 
1 1 1   25    3    6 o   1.7980   0.5342   2.1820   0.8410   1.4140   0.6589 0.7682000 1.068000 
1 1 1   25    3    7 o   1.7770   0.5332   1.9700   0.7933   1.5830   0.7128 0.3879000 1.066000 
1 1 1   25    3    8 o   3.0280   0.5013   3.8230   0.6636   2.2340   0.7515 1.590000 1.003000 
1 1 1   25    3    9 o   1.8770   0.5298   2.1140   0.8000   1.6400   0.6948 0.4739000 1.060000 
1 1 1   25    3   10 o   1.5860   0.4904   1.7810   0.7523   1.3900   0.6292 0.3913000 0.9807000 
1 1 1   25    3   11 o   1.9040   0.5649   1.9740   0.8740   1.8330   0.7160 0.1411000 1.130000 
1 1 1   25    3   12 o   2.3980   0.5863   3.1300   0.9503   1.6650   0.6869 1.465000 1.173000 
1 1 1   25    3   13 o   1.6030   0.4980   1.5820   0.7171   1.6240   0.6911 -0.4248000E-01 0.9960000 
1 1 1   25    3   14 o   2.1160   0.5797   2.1060   0.7944   2.1250   0.8443 -0.1934000E-01 1.159000 
1 1 1   25    3   15 o   2.5160   0.6449   2.1830   0.8189   2.8480   0.9966 -0.6652000 1.290000 
1 1 1   25    3   16 o   1.5960   0.4996   1.7130   0.7441   1.4800   0.6670 0.2336000 0.9993000 
1 1 1   25    3   17 o   3.0750   0.7062  ?   ?    3.0750   0.7062      ?      ? 
1 1 1   25    3   18 o   2.2320   0.5928   2.7120   0.9564   1.7520   0.7006 0.9602000 1.186000 
1 1 1   25    3   19 o   1.5430   0.4815   1.8860   0.7718   1.2000   0.5760 0.6862000 0.9631000 
1 1 1   25    3   20 o   2.1630   0.5376   1.8860   0.7681   2.4410   0.7525 -0.5541000 1.075000 
1 1 1   25    3   21 o   1.6080   0.4819   1.3930   0.6596   1.8240   0.7027 -0.4310000 0.9638000 
1 1 1   25    3   22 o   1.5710   0.4819   1.4590   0.6755   1.6830   0.6875 -0.2243000 0.9638000 
1 1 1   25    3   23 o   2.0100   0.5286   2.4880   0.8266   1.5310   0.6592 0.9568000 1.057000 
1 1 1   25    3   24 o   1.6540   0.4978   2.0080   0.7971   1.2990   0.5966 0.7084000 0.9956000 
1 1 1   25    3   25 o   1.6390   0.4957   1.9600   0.7868   1.3170   0.6031 0.6423000 0.9914000 
1 1 1   25    3   26 o   1.4550   0.4618   1.3800   0.6560   1.5290   0.6501 -0.1495000 0.9236000 
1 1 1   25    3   27 o   1.5020   0.4773   1.7700   0.7621   1.2330   0.5747 0.5370000 0.9545000 
1 1 1   25    3   28 o   1.4860   0.4719   1.5540   0.7101   1.4180   0.6217 0.1356000 0.9439000 
1 1 1   25    3   29 f   1.7730   0.5065   1.7680   0.7535   1.7790   0.6772 -0.1116000E-01 1.013000 
1 1 1   25    3   30 o   1.5660   0.4867   1.8910   0.7856   1.2420   0.5747 0.6489000 0.9733000 
1 1 1   25    3   31 o   2.0040   0.6058   2.6220   1.0440   1.3860   0.6151 1.235000 1.212000 
1 1 1   25    3   32 o   2.3000   0.6259   2.5460   1.0260   2.0550   0.7178 0.4905000 1.252000 
1 1 1   25    3   33 o   1.7720   0.5192   1.6330   0.7555   1.9110   0.7124 -0.2783000 1.038000 
1 1 1   25    3   34 o   1.5770   0.5119   2.0300   0.8758   1.1240   0.5301 0.9064000 1.024000 
1 1 1   25    3   35 o   1.3770   0.4454   1.6690   0.7238   1.0850   0.5193 0.5841000 0.8908000 
1 1 1   25    3   36 o   1.4040   0.4505   1.6500   0.7200   1.1580   0.5417 0.4915000 0.9010000 
1 1 1   25    3   37 o   2.4230   0.5429   3.0070   0.8664   1.8390   0.6545 1.168000 1.086000 
1 1 1   25    3   38 o   1.6320   0.7513  ?   ?    1.6320   0.7513      ?      ? 
1 1 1   25    3   39 o   2.0350   0.6097   2.2750   0.9308   1.7940   0.7877 0.4810000 1.219000 
1 1 1   25    3   40 o   1.5360   0.4831   1.6050   0.7562   1.4670   0.6015 0.1385000 0.9663000 
1 1 1   25    3   41 o   1.2340   0.4071   1.4060   0.6391   1.0620   0.5044 0.3444000 0.8142000 
1 1 1   25    3   42 o   1.6840   0.4565   1.8920   0.7348   1.4770   0.5418 0.4149000 0.9129000 
1 1 1   25    3   43 o   1.2690   0.4059   1.6240   0.6889   0.9150   0.4294 0.7085000 0.8118000 
1 1 1   25    3   44 o   1.5950   0.4410   1.7920   0.7145   1.3990   0.5171 0.3924000 0.8820000 
1 1 1   25    3   45 o   1.5620   0.4383   2.0270   0.7418   1.0980   0.4671 0.9285000 0.8766000 
1 1 1   25    3   46 o   1.2770   0.4019   1.6080   0.6813   0.9451   0.4265 0.6631000 0.8038000 
1 1 1   25    3   47 o   1.6230   0.4293   2.1430   0.7289   1.1020   0.4536 1.041000 0.8586000 
1 1 1   25    3   48 o   1.5380   0.4006   1.5090   0.6543   1.5670   0.4625 -0.5821000E-01 0.8012000 
1 1 1   25    3   49 o   2.0200   0.5725   1.6800   0.6906   2.3610   0.9134 -0.6815000 1.145000 
1 1 1   25    3   50 f   1.4360   0.4647   1.5780   0.6720   1.2940   0.6421 0.2837000 0.9294000 
1 1 1   25    3   51 o   1.5700   0.4904   1.6800   0.6840   1.4600   0.7028 0.2195000 0.9807000 
1 1 1   25    3   52 o   1.8950   0.5354   2.0990   0.7357   1.6910   0.7780 0.4083000 1.071000 
1 1 1   25    3   53 o   1.5350   0.5030   1.2150   0.5780   1.8560   0.8235 -0.6415000 1.006000 
1 1 1   25    3   54 o   1.5920   0.5049   1.6100   0.6864   1.5740   0.7407 0.3618000E-01 1.010000 
1 1 1   25    3   55 o   1.4530   0.4852   1.2410   0.5883   1.6650   0.7716 -0.4244000 0.9703000 
1 1 1   25    3   56 o   1.9680   0.5489   2.1640   0.7530   1.7710   0.7989 0.3927000 1.098000 
1 1 1   25    5    0 o   1.9470   0.7529   1.9470   0.7529   1.9470   0.7529 0.000000 0.000000 
1 1 1   25    5    1 o   1.3610   0.4432   1.2220   0.5831   1.5000   0.6677 -0.2780000 0.8864000 
1 1 1   25    5    2 o   1.6170   0.5049   1.7240   0.7560   1.5100   0.6693 0.2141000 1.010000 
1 1 1   25    5    3 o   2.7270   0.5861   2.7970   0.8361   2.6580   0.8215 0.1391000 1.172000 
1 1 1   25    5    4 o   2.5720   0.5890   2.3760   0.8276   2.7690   0.8385 -0.3931000 1.178000 
1 1 1   25    5    5 o   2.5660   0.4899   3.3180   0.6622   1.8140   0.7222 1.504000 0.9798000 
1 1 1   25    5    6 o   1.5130   0.4756   1.3940   0.6416   1.6320   0.7023 -0.2380000 0.9512000 
1 1 1   25    5    7 o   1.8970   0.5181   2.0110   0.7392   1.7830   0.7260 0.2287000 1.036000 
1 1 1   25    5    8 o   2.2400   0.5665   2.4050   0.8485   2.0750   0.7508 0.3302000 1.133000 
1 1 1   25    5    9 o   2.1940   0.5607   2.6860   0.8658   1.7030   0.7126 0.9830000 1.121000 
1 1 1   25    5   10 o   2.4810   0.4994   3.0880   0.6786   1.8740   0.7328 1.214000 0.9988000 
1 1 1   25    5   11 o   1.3010   0.4292   1.4830   0.6627   1.1190   0.5454 0.3642000 0.8583000 
1 1 1   25    5   12 f   2.1640   0.5558   1.4540   0.6820   2.8750   0.8778 -1.421000 1.112000 
1 1 1   25    5   13 o   2.1900   0.5857   2.0390   0.8010   2.3400   0.8546 -0.3012000 1.171000 
1 1 1   25    5   14 o   1.9690   0.5220   2.0720   0.7483   1.8660   0.7280 0.2067000 1.044000 
1 1 1   25    5   15 o   1.4850   0.4518   1.8910   0.7321   1.0790   0.5296 0.8119000 0.9036000 
1 1 1   25    5   16 o   1.8880   0.5115   2.2550   0.7635   1.5200   0.6808 0.7352000 1.023000 
1 1 1   25    5   17 o   2.3740   0.5457   2.3350   0.7522   2.4120   0.7907 -0.7742000E-01 1.091000 
1 1 1   25    5   18 o   1.2370   0.4226   1.3410   0.6442   1.1320   0.5472 0.2090000 0.8452000 
1 1 1   25    5   19 o   2.1960   0.5631   2.2220   0.8505   2.1700   0.7382 0.5245000E-01 1.126000 
1 1 1   25    5   20 o   1.3890   0.4453   1.1560   0.5744   1.6210   0.6807 -0.4649000 0.8907000 
1 1 1   25    5   21 o   2.4780   0.6073   3.1250   0.9797   1.8310   0.7180 1.294000 1.215000 
1 1 1   25    5   22 o   1.5360   0.5066   1.7130   0.7974   1.3590   0.6250 0.3540000 1.013000 
1 1 1   25    5   23 o   1.7690   0.5299   1.8530   0.7852   1.6860   0.7117 0.1675000 1.060000 
1 1 1   25    5   24 o   2.4350   0.6316   2.8700   1.0370   2.0000   0.7219 0.8695000 1.263000 
1 1 1   25    5   25 o   2.2900   0.6169   2.5290   1.0090   2.0520   0.7099 0.4762000 1.234000 
1 1 1   25    5   26 o   1.8870   0.5849   2.2840   0.9751   1.4890   0.6463 0.7950000 1.170000 
1 1 1   25    5   27 o   1.5290   0.5096   1.7080   0.8157   1.3500   0.6109 0.3585000 1.019000 
1 1 1   25    5   28 o   2.1070   0.5916   2.0570   0.9216   2.1570   0.7420 -0.1004000 1.183000 
1 1 1   25    5   29 o   1.7880   0.5194   1.4800   0.7316   2.0970   0.7375 -0.6171000 1.039000 
1 1 1   25    5   30 o   1.8210   0.5585   1.8290   0.8562   1.8130   0.7175 0.1612000E-01 1.117000 
1 1 1   25    5   31 o   2.5460   0.6301   3.3400   1.0590   1.7510   0.6830 1.589000 1.260000 
1 1 1   25    5   32 o   2.0980   0.6067   2.9110   1.0600   1.2840   0.5910 1.627000 1.213000 
1 1 1   25    5   33 o   1.7250   0.5336   1.7230   0.8227   1.7270   0.6799 -0.3695000E-02 1.067000 
1 1 1   25    5   34 o   2.1680   0.6466   2.6530   1.0370   1.6820   0.7725 0.9711000 1.293000 
1 1 1   25    5   35 o   1.9980   0.6265   2.1080   0.9413   1.8880   0.8269 0.2195000 1.253000 
1 1 1   25    5   36 o   2.2320   0.5465   1.9250   0.8912   2.5400   0.6328 -0.6154000 1.093000 
1 1 1   25    5   37 o   1.5490   0.6319  ?   ?    1.5490   0.6319      ?      ? 
1 1 1   25    5   38 o   1.5040   0.6176  ?   ?    1.5040   0.6176      ?      ? 
1 1 1   25    5   39 o   2.2410   0.5903   2.4770   0.9948   2.0050   0.6356 0.4720000 1.181000 
1 1 1   25    5   40 o   1.2430   0.4418   1.5660   0.7620   0.9190   0.4472 0.6473000 0.8836000 
1 1 1   25    5   41 o   2.0820   0.5890   2.7970   1.0360   1.3660   0.5600 1.430000 1.178000 
1 1 1   25    5   42 o   1.4040   0.4465   1.7580   0.7509   1.0510   0.4835 0.7070000 0.8931000 
1 1 1   25    5   43 o   1.3770   0.4384   1.9450   0.7842   0.8088   0.3922 1.136000 0.8768000 
1 1 1   25    5   44 o   1.5720   0.5054   1.7740   0.7568   1.3710   0.6700 0.4035000 1.011000 
1 1 1   25    5   45 o   1.7550   0.5320   2.0330   0.7930   1.4780   0.7093 0.5550000 1.064000 
1 1 1   25    5   46 o   2.0580   0.5870   1.8150   0.7568   2.3010   0.8975 -0.4855000 1.174000 
1 1 1   25    5   47 o   2.2750   0.5961   2.5020   0.8103   2.0490   0.8744 0.4535000 1.192000 
1 1 1   25    5   48 o   1.9600   0.5781   1.4890   0.6801   2.4310   0.9350 -0.9421000 1.156000 
1 1 1   25    5   49 o   1.8360   0.5379   1.9780   0.7459   1.6930   0.7753 0.2851000 1.076000 
1 1 1   25    5   50 o   1.7230   0.5256   1.8150   0.7281   1.6320   0.7582 0.1832000 1.051000 
1 1 1   25    5   51 o   2.3700   0.5702   1.6090   0.6930   3.1310   0.9058 -1.522000 1.140000 
1 1 1   25    5   52 o   2.1320   0.5761   2.2680   0.7692   1.9960   0.8579 0.2713000 1.152000 
1 1 1   25    5   53 o   2.0670   0.5786   1.9440   0.7569   2.1890   0.8754 -0.2443000 1.157000 
1 1 1   25    5   54 o   1.6330   0.5241   1.5100   0.6741   1.7550   0.8026 -0.2456000 1.048000 
1 1 1   25    7    0 o   1.3860   0.6545   1.3860   0.6545   1.3860   0.6545 0.000000 0.000000 
1 1 1   25    7    1 o   1.6730   0.5098   1.4810   0.6671   1.8650   0.7711 -0.3842000 1.020000 
1 1 1   25    7    2 o   1.4080   0.4513   1.6590   0.7069   1.1570   0.5611 0.5015000 0.9026000 
1 1 1   25    7    3 o   1.6670   0.4984   1.6560   0.7046   1.6790   0.7051 -0.2303000E-01 0.9968000 
1 1 1   25    7    4 o   1.9310   0.5239   2.1370   0.7652   1.7260   0.7157 0.4118000 1.048000 
1 1 1   25    7    5 o   1.9980   0.5238   2.3280   0.7701   1.6680   0.7103 0.6604000 1.048000 
1 1 1   25    7    6 o   1.9870   0.5316   1.9640   0.7444   2.0100   0.7591 -0.4533000E-01 1.063000 
1 1 1   25    7    7 f   2.2480   0.4988   1.6080   0.6932   2.8870   0.7175 -1.279000 0.9976000 
1 1 1   25    7    8 o   2.1810   0.5757   2.3220   0.8594   2.0410   0.7663 0.2810000 1.151000 
1 1 1   25    7    9 o   1.4690   0.4786   1.6110   0.7308   1.3260   0.6183 0.2854000 0.9573000 
1 1 1   25    7   10 o   2.2200   0.5312   2.3530   0.7502   2.0870   0.7523 0.2659000 1.062000 
1 1 1   25    7   11 o   1.9940   0.5668   2.5660   0.9366   1.4220   0.6388 1.144000 1.134000 
1 1 1   25    7   12 o   3.0480   0.6268   3.2100   0.8783   2.8850   0.8946 0.3250000 1.254000 
1 1 1   25    7   13 o   1.6910   0.5287   1.3840   0.6681   1.9980   0.8195 -0.6137000 1.057000 
1 1 1   25    7   14 o   1.9380   0.4947   2.7020   0.8127   1.1750   0.5645 1.528000 0.9895000 
1 1 1   25    7   15 o   2.3990   0.5705   2.3790   0.8022   2.4200   0.8113 -0.4018000E-01 1.141000 
1 1 1   25    7   16 o   1.4500   0.4732   1.5980   0.7115   1.3030   0.6241 0.2950000 0.9464000 
1 1 1   25    7   17 o   1.3940   0.4639   1.2910   0.6169   1.4970   0.6931 -0.2067000 0.9279000 
1 1 1   25    7   18 o   1.4220   0.4509   1.8960   0.7661   0.9481   0.4757 0.9474000 0.9018000 
1 1 1   25    7   19 o   1.8260   0.5247   1.9950   0.7799   1.6560   0.7020 0.3387000 1.049000 
1 1 1   25    7   20 o   2.2230   0.5340   1.9220   0.7756   2.5240   0.7342 -0.6014000 1.068000 
1 1 1   25    7   21 o   1.7960   0.5173   1.8920   0.7624   1.6990   0.6996 0.1938000 1.035000 
1 1 1   25    7   22 o   1.8040   0.5038   1.5160   0.6862   2.0930   0.7377 -0.5770000 1.008000 
1 1 1   25    7   23 o   1.5890   0.4934   1.6150   0.7052   1.5630   0.6903 0.5190000E-01 0.9868000 
1 1 1   25    7   24 o   1.5150   0.4814   1.5830   0.7027   1.4470   0.6582 0.1366000 0.9628000 
1 1 1   25    7   25 o   1.4130   0.4642   1.3180   0.6368   1.5070   0.6756 -0.1890000 0.9284000 
1 1 1   25    7   26 o   2.7860   0.5122   3.4080   0.7056   2.1640   0.7427 1.245000 1.024000 
1 1 1   25    7   27 o   1.7430   0.4891   1.2520   0.6014   2.2350   0.7716 -0.9829000 0.9782000 
1 1 1   25    7   28 o   2.5630   0.6211   3.6730   1.0650   1.4530   0.6395 2.220000 1.242000 
1 1 1   25    7   29 f   1.6730   0.5506   2.0620   0.9299   1.2830   0.5900 0.7788000 1.101000 
1 1 1   25    7   30 f   1.5000   0.5132   1.8660   0.8690   1.1340   0.5463 0.7313000 1.026000 
1 1 1   25    7   31 o   1.7290   0.5410   1.7760   0.8430   1.6820   0.6784 0.9423000E-01 1.082000 
1 1 1   25    7   32 o   1.8420   0.5828   2.3930   1.0090   1.2900   0.5833 1.103000 1.166000 
1 1 1   25    7   33 o   2.1840   0.6399   2.1200   0.9228   2.2480   0.8868 -0.1282000 1.280000 
1 1 1   25    7   34 o   2.0820   0.6396   2.1040   0.9454   2.0590   0.8618 0.4549000E-01 1.279000 
1 1 1   25    7   35 o   1.8150   0.5674   2.1520   0.9552   1.4790   0.6127 0.6722000 1.135000 
1 1 1   25    7   36 o   1.3240   0.5842  ?   ?    1.3240   0.5842      ?      ? 
1 1 1   25    7   37 o   1.2430   0.5508  ?   ?    1.2430   0.5508      ?      ? 
1 1 1   25    7   38 o   1.9670   0.5076   1.8780   0.8048   2.0560   0.6188 -0.1783000 1.015000 
1 1 1   25    7   39 o   1.4990   0.4600   1.5910   0.7201   1.4080   0.5727 0.1830000 0.9201000 
1 1 1   25    7   40 o   1.9260   0.4807   1.8390   0.7785   2.0140   0.5641 -0.1756000 0.9614000 
1 1 1   25    7   41 f   1.8280   0.4929   2.4750   0.8504   1.1810   0.4987 1.294000 0.9859000 
1 1 1   25    7   42 o   1.7780   0.5858   1.4640   0.6863   2.0910   0.9495 -0.6267000 1.172000 
1 1 1   25    7   43 o   2.3350   0.5944   2.7250   0.8440   1.9440   0.8371 0.7810000 1.189000 
1 1 1   25    7   44 o   2.7560   0.6180   2.2310   0.8383   3.2820   0.9082 -1.051000 1.236000 
1 1 1   25    7   45 o   2.3170   0.6109   1.9060   0.7891   2.7280   0.9329 -0.8226000 1.222000 
1 1 1   25    7   46 o   1.6560   0.5330   1.4120   0.6673   1.9000   0.8312 -0.4885000 1.066000 
1 1 1   25    7   47 o   2.8020   0.6113   2.3800   0.8504   3.2230   0.8783 -0.8425000 1.223000 
1 1 1   25    7   48 o   1.6700   0.5349   1.6000   0.7262   1.7400   0.7856 -0.1399000 1.070000 
1 1 1   25    7   49 o   1.9720   0.5686   1.4760   0.6861   2.4670   0.9069 -0.9907000 1.137000 
1 1 1   25    7   50 o   2.1190   0.5949   1.8520   0.7793   2.3860   0.8991 -0.5339000 1.190000 
1 1 1   25    7   51 o   1.6890   0.5418   1.4360   0.6769   1.9410   0.8462 -0.5050000 1.084000 
1 1 1   25    9    0 o   1.5520   0.6823   1.5520   0.6823   1.5520   0.6823 0.000000 0.000000 
1 1 1   25    9    1 o   1.6380   0.5011   1.5950   0.7117   1.6810   0.7055 -0.8611000E-01 1.002000 
1 1 1   25    9    2 o   1.4540   0.4633   1.8020   0.7544   1.1060   0.5381 0.6963000 0.9267000 
1 1 1   25    9    3 o   1.3480   0.4392   1.1540   0.5664   1.5420   0.6714 -0.3875000 0.8784000 
1 1 1   25    9    4 f   2.1080   0.5152   1.6840   0.7202   2.5310   0.7368 -0.8470000 1.030000 
1 1 1   25    9    5 o   1.6480   0.5021   1.6740   0.7244   1.6210   0.6955 0.5269000E-01 1.004000 
1 1 1   25    9    6 o   2.1380   0.5322   1.7890   0.7478   2.4860   0.7575 -0.6974000 1.064000 
1 1 1   25    9    7 o   1.5260   0.4846   1.4280   0.6649   1.6240   0.7051 -0.1960000 0.9691000 
1 1 1   25    9    8 o   2.4200   0.5528   2.2620   0.8109   2.5780   0.7515 -0.3159000 1.106000 
1 1 1   25    9    9 o   2.3120   0.6362   2.7530   1.0380   1.8710   0.7363 0.8819000 1.272000 
1 1 1   25    9   10 o   2.3370   0.7530  ?   ?    2.3370   0.7530      ?      ? 
1 1 1   25    9   11 o   1.8770   0.7372  ?   ?    1.8770   0.7372      ?      ? 
1 1 1   25    9   12 o   1.8320   0.5049   1.4830   0.6763   2.1810   0.7499 -0.6980000 1.010000 
1 1 1   25    9   13 o   1.8820   0.5274   2.3400   0.8078   1.4240   0.6784 0.9153000 1.055000 
1 1 1   25    9   14 f   2.4900   0.6633   2.3430   0.7909   2.6370   1.0650 -0.2943000 1.327000 
1 1 1   25    9   15 o   1.7550   0.5260   1.7230   0.7211   1.7870   0.7658 -0.6359000E-01 1.052000 
1 1 1   25    9   16 o   2.1030   0.5387   1.8310   0.7343   2.3750   0.7884 -0.5446000 1.077000 
1 1 1   25    9   17 o   2.1830   0.5517   1.9700   0.7605   2.3950   0.7996 -0.4246000 1.103000 
1 1 1   25    9   18 o   1.5610   0.4893   1.5960   0.7029   1.5270   0.6807 0.6874000E-01 0.9785000 
1 1 1   25    9   19 o   1.7930   0.5247   1.7140   0.7265   1.8710   0.7574 -0.1566000 1.049000 
1 1 1   25    9   20 o   2.0290   0.5330   2.1430   0.7750   1.9140   0.7319 0.2283000 1.066000 
1 1 1   25    9   21 o   1.9710   0.5308   2.0760   0.7790   1.8660   0.7211 0.2096000 1.062000 
1 1 1   25    9   22 o   1.4470   0.4578   1.5760   0.6873   1.3190   0.6048 0.2571000 0.9155000 
1 1 1   25    9   23 o   2.1580   0.5208   2.0120   0.7566   2.3040   0.7157 -0.2918000 1.042000 
1 1 1   25    9   24 o   2.6400   0.4920   2.2470   0.7673   3.0330   0.6161 -0.7863000 0.9840000 
1 1 1   25    9   25 o   1.6800   0.4865   1.5460   0.6863   1.8130   0.6899 -0.2676000 0.9731000 
1 1 1   25    9   26 o   1.4160   0.4495   1.4190   0.6459   1.4130   0.6251 0.5128000E-02 0.8989000 
1 1 1   25    9   27 o   1.9170   0.4949   1.6060   0.6965   2.2290   0.7034 -0.6230000 0.9899000 
1 1 1   25    9   28 o   1.4990   0.4560   1.2850   0.6054   1.7120   0.6820 -0.4266000 0.9119000 
1 1 1   25    9   29 o   2.1580   0.4513   3.1710   0.7200   1.1440   0.5441 2.027000 0.9025000 
1 1 1   25    9   30 o   1.3410   0.4317   1.3080   0.6084   1.3740   0.6127 -0.6593000E-01 0.8634000 
1 1 1   25    9   31 o   2.4010   0.6247   2.4750   1.0160   2.3270   0.7279 0.1475000 1.249000 
1 1 1   25    9   32 o   1.7430   0.5746   2.3160   1.0090   1.1690   0.5500 1.146000 1.149000 
1 1 1   25    9   33 o   1.8860   0.4907   2.0190   0.7312   1.7530   0.6546 0.2664000 0.9814000 
1 1 1   25    9   34 o   1.7160   0.5002   1.9030   0.7006   1.5290   0.7140 0.3739000 1.000000 
1 1 1   25    9   35 o   1.8270   0.5439   1.7250   0.7029   1.9290   0.8302 -0.2044000 1.088000 
1 1 1   25    9   36 o   1.6550   0.6346  ?   ?    1.6550   0.6346      ?      ? 
1 1 1   25    9   37 o   1.8370   0.5019   2.6200   0.8700   1.0530   0.5007 1.567000 1.004000 
1 1 1   25    9   38 o   1.5570   0.4850   1.7930   0.7833   1.3210   0.5722 0.4717000 0.9700000 
1 1 1   25    9   39 o   1.9770   0.5127   2.0990   0.8247   1.8550   0.6092 0.2439000 1.025000 
1 1 1   25    9   40 o   1.7650   0.4923   2.5970   0.8772   0.9341   0.4473 1.663000 0.9846000 
1 1 1   25    9   41 o   1.9280   0.5094   2.3540   0.8636   1.5020   0.5404 0.8523000 1.019000 
1 1 1   25    9   42 o   2.0130   0.5840   1.6680   0.7377   2.3580   0.9055 -0.6902000 1.168000 
1 1 1   25    9   43 o   1.7500   0.5466   1.5750   0.7159   1.9260   0.8262 -0.3503000 1.093000 
1 1 1   25    9   44 o   1.9800   0.5521   2.5640   0.8738   1.3960   0.6752 1.168000 1.104000 
1 1 1   25    9   45 o   2.3460   0.6120   1.9750   0.8134   2.7170   0.9147 -0.7423000 1.224000 
1 1 1   25    9   46 o   2.1400   0.5982   1.7470   0.7594   2.5320   0.9246 -0.7855000 1.196000 
1 1 1   25   11    0 o   1.6370   0.7021   1.6370   0.7021   1.6370   0.7021 0.000000 0.000000 
1 1 1   25   11    1 o   2.4820   0.4751   1.5110   0.6826   3.4530   0.6610 -1.942000 0.9502000 
1 1 1   25   11    2 o   1.8040   0.5220   1.4850   0.6733   2.1240   0.7978 -0.6392000 1.044000 
1 1 1   25   11    3 o   2.2660   0.5316   2.8050   0.7683   1.7260   0.7348 1.079000 1.063000 
1 1 1   25   11    4 o   1.9580   0.5428   2.0020   0.7668   1.9140   0.7686 0.8822000E-01 1.086000 
1 1 1   25   11    5 o   2.3580   0.5570   2.1880   0.7831   2.5290   0.7923 -0.3412000 1.114000 
1 1 1   25   11    6 o   1.8820   0.5289   1.5810   0.7041   2.1830   0.7895 -0.6022000 1.058000 
1 1 1   25   11    7 o   1.6370   0.5027   1.4220   0.6522   1.8520   0.7653 -0.4291000 1.005000 
1 1 1   25   11    8 o   1.6470   0.5108   1.5310   0.7172   1.7620   0.7275 -0.2307000 1.022000 
1 1 1   25   11    9 o   1.8040   0.5443   1.7500   0.7815   1.8580   0.7578 -0.1076000 1.089000 
1 1 1   25   11   10 o   1.9740   0.5325   1.6340   0.7093   2.3130   0.7946 -0.6782000 1.065000 
1 1 1   25   11   11 o   1.5630   0.4769   1.9170   0.7577   1.2090   0.5793 0.7079000 0.9538000 
1 1 1   25   11   12 o   2.0590   0.6189   2.6940   1.0440   1.4240   0.6647 1.269000 1.238000 
1 1 1   25   11   13 o   1.8600   0.5870   1.9390   0.8963   1.7820   0.7582 0.1567000 1.174000 
1 1 1   25   11   14 o   1.8000   0.5046   2.0190   0.7538   1.5800   0.6711 0.4392000 1.009000 
1 1 1   25   11   15 o   1.4960   0.4686   1.3900   0.6367   1.6030   0.6876 -0.2134000 0.9371000 
1 1 1   25   11   16 o   1.7700   0.5310   1.7670   0.7226   1.7730   0.7781 -0.6536000E-02 1.062000 
1 1 1   25   11   17 o   2.2300   0.5583   1.6160   0.6940   2.8430   0.8747 -1.227000 1.117000 
1 1 1   25   11   18 o   1.7260   0.4961   1.5980   0.6857   1.8530   0.7173 -0.2551000 0.9923000 
1 1 1   25   11   19 o   1.6610   0.4882   1.6470   0.6939   1.6760   0.6870 -0.2905000E-01 0.9765000 
1 1 1   25   11   20 o   1.5180   0.4681   1.6300   0.6939   1.4050   0.6285 0.2247000 0.9362000 
1 1 1   25   11   21 o   1.7610   0.4890   1.4620   0.6496   2.0610   0.7311 -0.5992000 0.9780000 
1 1 1   25   11   22 f   1.6880   0.4765   2.0650   0.7359   1.3100   0.6055 0.7548000 0.9530000 
1 1 1   25   11   23 o   1.6090   0.4726   1.9250   0.7339   1.2940   0.5959 0.6311000 0.9453000 
1 1 1   25   11   24 o   1.2430   0.4130   1.2040   0.5744   1.2810   0.5936 -0.7760000E-01 0.8260000 
1 1 1   25   11   25 o   1.6870   0.4867   1.6010   0.6793   1.7730   0.6973 -0.1723000 0.9735000 
1 1 1   25   11   26 o   1.5450   0.4515   1.1940   0.5682   1.8970   0.7018 -0.7024000 0.9030000 
1 1 1   25   11   27 o   1.4250   0.4467   1.3630   0.6199   1.4870   0.6435 -0.1242000 0.8935000 
1 1 1   25   11   28 o   1.9550   0.4845   1.5950   0.6791   2.3160   0.6911 -0.7201000 0.9689000 
1 1 1   25   11   29 o   1.3350   0.4288   1.2080   0.5703   1.4620   0.6404 -0.2537000 0.8575000 
1 1 1   25   11   30 o   1.3050   0.4219   1.4420   0.6390   1.1680   0.5510 0.2747000 0.8438000 
1 1 1   25   11   31 f   1.6720   0.4790   1.7090   0.6919   1.6350   0.6626 0.7358000E-01 0.9580000 
1 1 1   25   11   32 o   1.7990   0.4911   1.7730   0.7011   1.8250   0.6880 -0.5157000E-01 0.9823000 
1 1 1   25   11   33 o   1.3810   0.4396   1.6480   0.6999   1.1140   0.5321 0.5338000 0.8792000 
1 1 1   25   11   34 o   1.9270   0.6866  ?   ?    1.9270   0.6866      ?      ? 
1 1 1   25   11   35 o   1.8640   0.5675   1.9450   0.8997   1.7840   0.6918 0.1615000 1.135000 
1 1 1   25   11   36 o   1.6250   0.4534   1.9390   0.6924   1.3110   0.5855 0.6285000 0.9067000 
1 1 1   25   11   37 o   2.3900   0.6093   2.4740   0.6778   2.3050   1.0130 0.1696000 1.219000 
1 1 1   25   11   38 o   2.3650   0.6247   2.2740   0.6756   2.4560   1.0510 -0.1816000 1.249000 
1 1 1   25   11   39 f   1.1990   0.3882   1.3250   0.5905   1.0730   0.5042 0.2523000 0.7765000 
1 1 1   25   11   40 o   1.3520   0.5943  ?   ?    1.3520   0.5943      ?      ? 
1 1 1   25   13    0 o   2.2050   0.7713   2.2050   0.7713   2.2050   0.7713 0.000000 0.000000 
1 1 1   25   13    1 o   1.8070   0.5180   1.5740   0.6809   2.0410   0.7807 -0.4670000 1.036000 
1 1 1   25   13    2 o   1.8960   0.5293   1.9490   0.7455   1.8430   0.7516 0.1055000 1.059000 
1 1 1   25   13    3 o   1.9640   0.5369   2.1260   0.7680   1.8030   0.7506 0.3229000 1.074000 
1 1 1   25   13    4 o   2.2440   0.5915   2.4570   0.8895   2.0300   0.7800 0.4271000 1.183000 
1 1 1   25   13    5 o   1.5480   0.5025   1.7640   0.7841   1.3330   0.6286 0.4305000 1.005000 
1 1 1   25   13    6 o   2.3230   0.5875   2.6110   0.8812   2.0350   0.7774 0.5762000 1.175000 
1 1 1   25   13    7 o   2.0490   0.5312   2.4340   0.7883   1.6650   0.7122 0.7695000 1.062000 
1 1 1   25   13    8 o   2.2200   0.5058   2.9360   0.7185   1.5030   0.7121 1.433000 1.012000 
1 1 1   25   13    9 o   1.8960   0.5552   2.0990   0.7881   1.6940   0.7821 0.4046000 1.110000 
1 1 1   25   13   10 o   1.9610   0.5590   1.8390   0.7341   2.0830   0.8433 -0.2435000 1.118000 
1 1 1   25   13   11 o   1.9650   0.5191   1.6200   0.7008   2.3110   0.7659 -0.6915000 1.038000 
1 1 1   25   13   12 o   1.8640   0.5252   1.6990   0.7171   2.0290   0.7675 -0.3298000 1.050000 
1 1 1   25   13   13 o   2.0550   0.5119   1.4930   0.6713   2.6170   0.7730 -1.124000 1.024000 
1 1 1   25   13   14 o   1.5650   0.4883   1.6320   0.7014   1.4980   0.6794 0.1337000 0.9765000 
1 1 1   25   13   15 o   1.1750   0.4030   1.1910   0.5757   1.1590   0.5640 0.3229000E-01 0.8059000 
1 1 1   25   13   16 o   2.2510   0.6152   2.7680   0.9920   1.7330   0.7277 1.035000 1.230000 
1 1 1   25   13   17 o   2.3010   0.6226   2.3920   0.9599   2.2110   0.7932 0.1813000 1.245000 
1 1 1   25   13   18 o   1.4950   0.4641   1.8230   0.7350   1.1660   0.5668 0.6565000 0.9281000 
1 1 1   25   13   19 o   1.9880   0.5022   2.5070   0.7713   1.4690   0.6432 1.038000 1.004000 
1 1 1   25   13   20 o   2.0920   0.5589   2.0770   0.7468   2.1070   0.8317 -0.2948000E-01 1.118000 
1 1 1   25   13   21 o   1.8920   0.5399   2.0630   0.7613   1.7210   0.7657 0.3421000 1.080000 
1 1 1   25   13   22 o   1.8880   0.5123   1.7420   0.7175   2.0340   0.7314 -0.2919000 1.025000 
1 1 1   25   13   23 o   1.8720   0.5184   1.8780   0.7427   1.8650   0.7233 0.1351000E-01 1.037000 
1 1 1   25   13   24 o   1.5950   0.4747   1.9330   0.7419   1.2580   0.5924 0.6750000 0.9494000 
1 1 1   25   13   25 o   1.1870   0.4007   1.2220   0.5824   1.1510   0.5505 0.7052000E-01 0.8014000 
1 1 1   25   13   26 o   1.9570   0.5121   2.1760   0.7503   1.7380   0.6971 0.4374000 1.024000 
1 1 1   25   13   27 o   1.5450   0.4713   1.5790   0.6777   1.5110   0.6551 0.6801000E-01 0.9426000 
1 1 1   25   13   28 o   1.2220   0.4065   1.3880   0.6277   1.0560   0.5169 0.3312000 0.8131000 
1 1 1   25   13   29 o   1.8990   0.5119   1.9060   0.7328   1.8910   0.7148 0.1549000E-01 1.024000 
1 1 1   25   15    0 o   2.0770   0.9044   2.0770   0.9044   2.0770   0.9044 0.000000 0.000000 
1 1 1   25   15    1 o   2.2220   0.6202   2.2150   0.9347   2.2290   0.8156 -0.1416000E-01 1.240000 
1 1 1   25   15    2 o   1.9150   0.5212   1.3070   0.6294   2.5230   0.8308 -1.216000 1.042000 
1 1 1   25   15    3 o   2.3310   0.5807   2.3230   0.8212   2.3400   0.8212 -0.1733000E-01 1.161000 
1 1 1   25   15    4 o   2.1260   0.5903   1.4810   0.6875   2.7710   0.9597 -1.290000 1.181000 
1 1 1   25   15    5 o   2.1850   0.6137   1.8370   0.7788   2.5330   0.9487 -0.6955000 1.227000 
1 1 1   25   15    6 o   2.4230   0.6334   2.2770   0.8417   2.5690   0.9466 -0.2926000 1.267000 
1 1 1   25   15    7 o   1.5850   0.5330   1.4680   0.7170   1.7020   0.7888 -0.2344000 1.066000 
1 1 1   25   15    8 o   2.5850   0.9726  ?   ?    2.5850   0.9726      ?      ? 
1 1 1   26    0    0 o   2.3730   0.9057   2.3730   0.9057   2.3730   0.9057 0.000000 0.000000 
1 1 1   26    0    1 o   1.5150   0.6749   1.5150   0.6749   1.5150   0.6749 0.000000 0.000000 
1 1 1   26    0    2 o   1.3100   0.6155   1.3100   0.6155   1.3100   0.6155 0.000000 0.000000 
1 1 1   26    0    3 o   1.6360   0.7020   1.6360   0.7020   1.6360   0.7020 0.000000 0.000000 
1 1 1   26    0    4 o   1.1490   0.5614   1.1490   0.5614   1.1490   0.5614 0.000000 0.000000 
1 1 1   26    0    5 o   2.4710   0.8959   2.4710   0.8959   2.4710   0.8959 0.000000 0.000000 
1 1 1   26    0    6 o   1.2860   0.6314   1.2860   0.6314   1.2860   0.6314 0.000000 0.000000 
1 1 1   26    0    7 o   1.9230   0.7576   1.9230   0.7576   1.9230   0.7576 0.000000 0.000000 
1 1 1   26    0    8 o   1.3890   0.6375   1.3890   0.6375   1.3890   0.6375 0.000000 0.000000 
1 1 1   26    0    9 o   1.4920   0.6676   1.4920   0.6676   1.4920   0.6676 0.000000 0.000000 
1 1 1   26    0   10 f   2.2300   0.7635   2.2300   0.7635   2.2300   0.7635 0.000000 0.000000 
1 1 1   26    0   11 o   1.1360   0.5547   1.1360   0.5547   1.1360   0.5547 0.000000 0.000000 
1 1 1   26    0   12 o   1.6960   0.7151   1.6960   0.7151   1.6960   0.7151 0.000000 0.000000 
1 1 1   26    0   13 o   1.9630   0.7172   1.9630   0.7172   1.9630   0.7172 0.000000 0.000000 
1 1 1   26    0   14 o   2.2620   0.7332   2.2620   0.7332   2.2620   0.7332 0.000000 0.000000 
1 1 1   26    0   15 o   1.7450   0.7014   1.7450   0.7014   1.7450   0.7014 0.000000 0.000000 
1 1 1   26    0   16 o   1.3700   0.6255   1.3700   0.6255   1.3700   0.6255 0.000000 0.000000 
1 1 1   26    0   17 o   2.4130   0.7098   2.4130   0.7098   2.4130   0.7098 0.000000 0.000000 
1 1 1   26    0   18 o   1.1910   0.5669   1.1910   0.5669   1.1910   0.5669 0.000000 0.000000 
1 1 1   26    0   19 o   1.8950   0.7641   1.8950   0.7641   1.8950   0.7641 0.000000 0.000000 
1 1 1   26    0   20 o   1.5140   0.6616   1.5140   0.6616   1.5140   0.6616 0.000000 0.000000 
1 1 1   26    0   21 o   1.3490   0.6269   1.3490   0.6269   1.3490   0.6269 0.000000 0.000000 
1 1 1   26    0   22 o   2.1580   0.8761   2.1580   0.8761   2.1580   0.8761 0.000000 0.000000 
1 1 1   26    0   23 o   1.5700   0.7295   1.5700   0.7295   1.5700   0.7295 0.000000 0.000000 
1 1 1   26    0   24 o   2.2450   0.8809   2.2450   0.8809   2.2450   0.8809 0.000000 0.000000 
1 1 1   26    0   25 o   0.9822   0.4887   0.9822   0.4887   0.9822   0.4887 0.000000 0.000000 
1 1 1   26    0   26 o   2.1650   0.7201   2.1650   0.7201   2.1650   0.7201 0.000000 0.000000 
1 1 1   26    0   27 o   2.0830   0.7234   2.0830   0.7234   2.0830   0.7234 0.000000 0.000000 
1 1 1   26    0   28 o   1.5160   0.6527   1.5160   0.6527   1.5160   0.6527 0.000000 0.000000 
1 1 1   26    0   29 o   1.8440   0.7014   1.8440   0.7014   1.8440   0.7014 0.000000 0.000000 
1 1 1   26    0   30 o   2.0210   0.7053   2.0210   0.7053   2.0210   0.7053 0.000000 0.000000 
1 1 1   26    0   31 o   1.4910   0.6430   1.4910   0.6430   1.4910   0.6430 0.000000 0.000000 
1 1 1   26    0   32 o   2.8200   0.7205   2.8200   0.7205   2.8200   0.7205 0.000000 0.000000 
1 1 1   26    0   33 o   1.3680   0.6354   1.3680   0.6354   1.3680   0.6354 0.000000 0.000000 
1 1 1   26    0   34 o   1.4630   0.6636   1.4630   0.6636   1.4630   0.6636 0.000000 0.000000 
1 1 1   26    0   35 o   1.8770   0.7082   1.8770   0.7082   1.8770   0.7082 0.000000 0.000000 
1 1 1   26    0   36 o   1.2450   0.5804   1.2450   0.5804   1.2450   0.5804 0.000000 0.000000 
1 1 1   26    0   37 o   2.0720   0.7443   2.0720   0.7443   2.0720   0.7443 0.000000 0.000000 
1 1 1   26    0   38 f   1.6740   0.6982   1.6740   0.6982   1.6740   0.6982 0.000000 0.000000 
1 1 1   26    0   39 f   1.1420   0.5462   1.1420   0.5462   1.1420   0.5462 0.000000 0.000000 
1 1 1   26    0   40 o   1.5180   0.6461   1.5180   0.6461   1.5180   0.6461 0.000000 0.000000 
1 1 1   26    0   41 o   1.4390   0.6265   1.4390   0.6265   1.4390   0.6265 0.000000 0.000000 
1 1 1   26    0   42 o   1.2840   0.5890   1.2840   0.5890   1.2840   0.5890 0.000000 0.000000 
1 1 1   26    0   43 o   1.5010   0.5899   1.5010   0.5899   1.5010   0.5899 0.000000 0.000000 
1 1 1   26    0   44 o   0.8863   0.4343   0.8863   0.4343   0.8863   0.4343 0.000000 0.000000 
1 1 1   26    0   45 o   1.2180   0.5366   1.2180   0.5366   1.2180   0.5366 0.000000 0.000000 
1 1 1   26    0   46 o   1.7380   0.6036   1.7380   0.6036   1.7380   0.6036 0.000000 0.000000 
1 1 1   26    0   47 o   1.1290   0.5130   1.1290   0.5130   1.1290   0.5130 0.000000 0.000000 
1 1 1   26    0   48 o   1.8000   0.6741   1.8000   0.6741   1.8000   0.6741 0.000000 0.000000 
1 1 1   26    0   49 o   1.6650   0.6537   1.6650   0.6537   1.6650   0.6537 0.000000 0.000000 
1 1 1   26    2    0 o   1.2990   0.6163   1.2990   0.6163   1.2990   0.6163 0.000000 0.000000 
1 1 1   26    2    1 o   2.3730   0.5436   2.7750   0.7611   1.9700   0.7764 0.8053000 1.087000 
1 1 1   26    2    2 o   1.6880   0.5153   1.6480   0.7150   1.7280   0.7423 -0.8022000E-01 1.031000 
1 1 1   26    2    3 o   1.4510   0.4749   1.3990   0.6514   1.5040   0.6912 -0.1050000 0.9498000 
1 1 1   26    2    4 o   1.6550   0.4954   1.9550   0.7726   1.3560   0.6204 0.5991000 0.9908000 
1 1 1   26    2    5 o   1.5540   0.4759   1.4210   0.6548   1.6860   0.6909 -0.2645000 0.9519000 
1 1 1   26    2    6 o   1.3940   0.4496   1.3420   0.6315   1.4470   0.6401 -0.1051000 0.8992000 
1 1 1   26    2    7 o   1.9340   0.5598   2.5540   0.9412   1.3140   0.6063 1.240000 1.120000 
1 1 1   26    2    8 o   2.0140   0.5801   2.3790   0.9330   1.6500   0.6895 0.7295000 1.160000 
1 1 1   26    2    9 o   1.6490   0.5220   1.7310   0.7985   1.5680   0.6725 0.1632000 1.044000 
1 1 1   26    2   10 o   2.2270   0.5403   2.4300   0.8066   2.0240   0.7190 0.4056000 1.081000 
1 1 1   26    2   11 o   1.7820   0.4879   2.3980   0.8004   1.1670   0.5581 1.231000 0.9758000 
1 1 1   26    2   12 f   2.1100   0.5461   2.4000   0.8070   1.8200   0.7359 0.5805000 1.092000 
1 1 1   26    2   13 o   1.8450   0.5183   2.2780   0.8116   1.4120   0.6449 0.8665000 1.037000 
1 1 1   26    2   14 o   1.6800   0.5029   1.7910   0.7528   1.5690   0.6671 0.2221000 1.006000 
1 1 1   26    2   15 o   2.1920   0.5566   2.1060   0.7881   2.2780   0.7863 -0.1722000 1.113000 
1 1 1   26    2   16 o   1.5020   0.4809   1.4450   0.6661   1.5580   0.6937 -0.1126000 0.9617000 
1 1 1   26    2   17 o   1.9740   0.5338   1.9160   0.7815   2.0310   0.7273 -0.1157000 1.068000 
1 1 1   26    2   18 o   1.9910   0.5746   1.9880   0.7939   1.9940   0.8310 -0.5231000E-02 1.149000 
1 1 1   26    2   19 o   1.9450   0.5651   1.9110   0.7640   1.9800   0.8328 -0.6948000E-01 1.130000 
1 1 1   26    2   20 o   2.0400   0.5200   2.5130   0.8010   1.5670   0.6632 0.9461000 1.040000 
1 1 1   26    2   21 o   2.1930   0.5384   2.2240   0.8127   2.1630   0.7063 0.6067000E-01 1.077000 
1 1 1   26    2   22 o   1.9180   0.5497   2.4520   0.9122   1.3830   0.6137 1.069000 1.099000 
1 1 1   26    2   23 f   2.3200   0.5310   1.9660   0.8369   2.6740   0.6538 -0.7083000 1.062000 
1 1 1   26    2   24 o   1.9380   0.5370   2.0410   0.8058   1.8360   0.7099 0.2049000 1.074000 
1 1 1   26    2   25 o   1.6690   0.4798   1.3520   0.6389   1.9860   0.7160 -0.6340000 0.9596000 
1 1 1   26    2   26 o   2.0940   0.4677   1.5010   0.6870   2.6860   0.6347 -1.185000 0.9353000 
1 1 1   26    2   27 o   1.7490   0.4813   1.6010   0.6836   1.8960   0.6777 -0.2951000 0.9626000 
1 1 1   26    2   28 o   2.1100   0.5146   2.3970   0.7796   1.8220   0.6719 0.5752000 1.029000 
1 1 1   26    2   29 f   1.4690   0.4585   1.5210   0.6805   1.4160   0.6147 0.1046000 0.9170000 
1 1 1   26    2   30 o   2.3900   0.5642   2.3300   0.8866   2.4500   0.6981 -0.1193000 1.128000 
1 1 1   26    2   31 o   1.6970   0.5271   2.2710   0.9055   1.1230   0.5400 1.148000 1.054000 
1 1 1   26    2   32 o   2.1220   0.5565   2.6570   0.9087   1.5870   0.6427 1.070000 1.113000 
1 1 1   26    2   33 o   1.8690   0.4970   1.9200   0.7359   1.8190   0.6682 0.1015000 0.9940000 
1 1 1   26    2   34 f   1.5960   0.4729   2.0130   0.7727   1.1780   0.5455 0.8355000 0.9458000 
1 1 1   26    2   35 o   1.9880   0.5172   1.8880   0.7935   2.0880   0.6638 -0.2003000 1.034000 
1 1 1   26    2   36 f   2.1610   0.5138   2.3510   0.7894   1.9720   0.6578 0.3787000 1.028000 
1 1 1   26    2   37 o   1.7050   0.4661   2.2010   0.7491   1.2090   0.5549 0.9917000 0.9323000 
1 1 1   26    2   38 o   1.9940   0.4842   1.7820   0.7067   2.2050   0.6621 -0.4227000 0.9684000 
1 1 1   26    2   39 o   1.8520   0.4812   1.6960   0.6967   2.0080   0.6639 -0.3122000 0.9623000 
1 1 1   26    2   40 o   1.4630   0.4479   1.6720   0.6974   1.2530   0.5623 0.4189000 0.8959000 
1 1 1   26    2   41 o   1.3920   0.4327   1.4110   0.6367   1.3730   0.5861 0.3793000E-01 0.8654000 
1 1 1   26    2   42 o   1.4940   0.4337   1.5410   0.6244   1.4470   0.6021 0.9369000E-01 0.8674000 
1 1 1   26    2   43 o   1.4080   0.4114   1.0880   0.5107   1.7280   0.6451 -0.6392000 0.8227000 
1 1 1   26    2   44 o   2.5700   0.4002   3.2120   0.4673   1.9280   0.6498 1.284000 0.8004000 
1 1 1   26    2   45 o   1.1800   0.3715   1.2320   0.5533   1.1280   0.4958 0.1047000 0.7430000 
1 1 1   26    2   46 o   1.4630   0.4020   1.4650   0.5982   1.4610   0.5373 0.3426000E-02 0.8041000 
1 1 1   26    2   47 o   1.5810   0.4078   1.8550   0.6308   1.3070   0.5169 0.5485000 0.8155000 
1 1 1   26    2   48 o   1.1470   0.3619   1.4320   0.5967   0.8614   0.4098 0.5708000 0.7239000 
1 1 1   26    2   49 o   1.3680   0.3751   1.8930   0.6323   0.8417   0.4039 1.052000 0.7503000 
1 1 1   26    4    0 o   1.2570   0.5963   1.2570   0.5963   1.2570   0.5963 0.000000 0.000000 
1 1 1   26    4    1 o   1.5040   0.4696   1.3420   0.6217   1.6660   0.7039 -0.3241000 0.9391000 
1 1 1   26    4    2 o   2.0080   0.5518   2.2480   0.8402   1.7670   0.7156 0.4808000 1.104000 
1 1 1   26    4    3 o   1.4440   0.4695   1.7130   0.7504   1.1740   0.5644 0.5392000 0.9390000 
1 1 1   26    4    4 o   1.6080   0.4999   1.7020   0.7443   1.5140   0.6675 0.1880000 0.9998000 
1 1 1   26    4    5 o   1.6750   0.4962   1.9480   0.7546   1.4020   0.6446 0.5460000 0.9924000 
1 1 1   26    4    6 o   1.7600   0.4981   2.0870   0.7555   1.4330   0.6492 0.6538000 0.9961000 
1 1 1   26    4    7 o   1.4930   0.4721   1.5280   0.6776   1.4580   0.6576 0.7054000E-01 0.9442000 
1 1 1   26    4    8 o   1.7930   0.5154   1.7240   0.7214   1.8630   0.7363 -0.1389000 1.031000 
1 1 1   26    4    9 o   1.8520   0.5303   1.7850   0.7725   1.9190   0.7267 -0.1343000 1.061000 
1 1 1   26    4   10 o   1.6100   0.4978   1.5420   0.7038   1.6780   0.7041 -0.1355000 0.9956000 
1 1 1   26    4   11 o   2.0010   0.5430   1.8920   0.7803   2.1110   0.7553 -0.2185000 1.086000 
1 1 1   26    4   12 o   1.8690   0.5447   1.8600   0.7722   1.8770   0.7684 -0.1691000E-01 1.089000 
1 1 1   26    4   13 o   1.9810   0.5481   1.6650   0.7343   2.2970   0.8141 -0.6320000 1.096000 
1 1 1   26    4   14 o   1.9950   0.5504   1.7950   0.7604   2.1950   0.7960 -0.3998000 1.101000 
1 1 1   26    4   15 f   2.1310   0.5924   2.2250   0.8196   2.0380   0.8556 0.1869000 1.185000 
1 1 1   26    4   16 o   1.4720   0.4899   1.4340   0.6702   1.5110   0.7148 -0.7667000E-01 0.9799000 
1 1 1   26    4   17 o   1.5640   0.4804   1.2860   0.6194   1.8430   0.7345 -0.5570000 0.9609000 
1 1 1   26    4   18 o   1.1930   0.4040   1.0460   0.5245   1.3400   0.6146 -0.2945000 0.8080000 
1 1 1   26    4   19 o   1.4380   0.4651   1.5730   0.7086   1.3020   0.6027 0.2703000 0.9303000 
1 1 1   26    4   20 o   1.6800   0.4723   1.2470   0.6035   2.1120   0.7267 -0.8650000 0.9446000 
1 1 1   26    4   21 o   1.8230   0.5076   2.4190   0.8354   1.2270   0.5768 1.192000 1.015000 
1 1 1   26    4   22 o   1.6530   0.5018   1.7770   0.7547   1.5290   0.6615 0.2485000 1.004000 
1 1 1   26    4   23 o   1.6990   0.5022   1.6080   0.7159   1.7890   0.7045 -0.1812000 1.004000 
1 1 1   26    4   24 o   1.9200   0.5278   2.3020   0.8272   1.5370   0.6559 0.7644000 1.056000 
1 1 1   26    4   25 o   1.8260   0.4725   1.3140   0.6325   2.3390   0.7022 -1.026000 0.9451000 
1 1 1   26    4   26 o   1.8440   0.5510   2.2160   0.9000   1.4710   0.6361 0.7450000 1.102000 
1 1 1   26    4   27 o   1.8130   0.5389   1.8590   0.8136   1.7660   0.7070 0.9270000E-01 1.078000 
1 1 1   26    4   28 o   1.6530   0.4785   1.1060   0.5482   2.2000   0.7845 -1.094000 0.9571000 
1 1 1   26    4   29 o   2.0930   0.5426   2.1730   0.8103   2.0140   0.7219 0.1590000 1.085000 
1 1 1   26    4   30 o   1.6710   0.4966   2.0350   0.7968   1.3080   0.5928 0.7278000 0.9931000 
1 1 1   26    4   31 o   1.7820   0.5115   1.9200   0.7792   1.6450   0.6627 0.2750000 1.023000 
1 1 1   26    4   32 f   1.8300   0.5110   2.1150   0.7927   1.5450   0.6452 0.5697000 1.022000 
1 1 1   26    4   33 o   1.8260   0.4952   1.6740   0.7193   1.9770   0.6808 -0.3035000 0.9903000 
1 1 1   26    4   34 o   1.6030   0.4952   1.7250   0.7679   1.4810   0.6253 0.2439000 0.9903000 
1 1 1   26    4   35 o   1.2660   0.5752  ?   ?    1.2660   0.5752      ?      ? 
1 1 1   26    4   36 o   1.8660   0.5851   2.2370   0.9880   1.4950   0.6270 0.7411000 1.170000 
1 1 1   26    4   37 o   2.3490   0.6790   2.5330   1.0290   2.1660   0.8867 0.3672000 1.358000 
1 1 1   26    4   38 f   2.9470   0.6935   3.7530   1.0620   2.1420   0.8918 1.611000 1.387000 
1 1 1   26    4   39 o   2.2970   0.6121   3.0220   1.0410   1.5710   0.6441 1.451000 1.224000 
1 1 1   26    4   40 o   1.8820   0.5675   2.0800   0.9251   1.6830   0.6575 0.3968000 1.135000 
1 1 1   26    4   41 o   1.7760   0.4948   1.8040   0.7575   1.7480   0.6368 0.5579000E-01 0.9896000 
1 1 1   26    4   42 o   1.4490   0.4557   1.7490   0.7468   1.1480   0.5223 0.6011000 0.9113000 
1 1 1   26    4   43 o   1.4590   0.4253   1.5880   0.6855   1.3290   0.5035 0.2591000 0.8506000 
1 1 1   26    4   44 o   1.4030   0.4142   1.5140   0.6694   1.2920   0.4881 0.2223000 0.8285000 
1 1 1   26    4   45 o   1.3930   0.4201   1.7390   0.7142   1.0470   0.4423 0.6921000 0.8401000 
1 1 1   26    4   46 o   1.5270   0.4253   1.8480   0.7266   1.2050   0.4422 0.6429000 0.8505000 
1 1 1   26    4   47 o   1.9680   0.5697   1.9540   0.7484   1.9820   0.8591 -0.2728000E-01 1.139000 
1 1 1   26    6    0 o   1.3450   0.6240   1.3450   0.6240   1.3450   0.6240 0.000000 0.000000 
1 1 1   26    6    1 o   1.3680   0.4438   1.4950   0.6618   1.2410   0.5916 0.2534000 0.8876000 
1 1 1   26    6    2 o   1.4930   0.4706   1.6010   0.6904   1.3840   0.6396 0.2171000 0.9411000 
1 1 1   26    6    3 o   1.3560   0.4401   1.2120   0.5796   1.5000   0.6625 -0.2880000 0.8803000 
1 1 1   26    6    4 o   2.3230   0.5170   2.7210   0.7316   1.9250   0.7307 0.7961000 1.034000 
1 1 1   26    6    5 o   2.0730   0.5137   2.3870   0.7407   1.7580   0.7119 0.6291000 1.027000 
1 1 1   26    6    6 o   1.6270   0.4854   1.8470   0.7290   1.4070   0.6410 0.4401000 0.9708000 
1 1 1   26    6    7 o   1.8700   0.4900   1.3720   0.6253   2.3690   0.7547 -0.9971000 0.9801000 
1 1 1   26    6    8 o   2.0850   0.5198   1.6920   0.7032   2.4790   0.7658 -0.7864000 1.040000 
1 1 1   26    6    9 o   2.1670   0.5501   1.7990   0.7662   2.5360   0.7894 -0.7371000 1.100000 
1 1 1   26    6   10 o   1.3460   0.6192  ?   ?    1.3460   0.6192      ?      ? 
1 1 1   26    6   11 o   1.7280   0.5312   1.5900   0.7672   1.8660   0.7349 -0.2761000 1.062000 
1 1 1   26    6   12 o   1.8150   0.5189   2.1600   0.8021   1.4690   0.6586 0.6907000 1.038000 
1 1 1   26    6   13 o   1.5720   0.4883   1.7180   0.7162   1.4270   0.6640 0.2912000 0.9767000 
1 1 1   26    6   14 f   1.6160   0.5266   1.5210   0.6615   1.7100   0.8195 -0.1885000 1.053000 
1 1 1   26    6   15 o   1.7390   0.5296   1.6460   0.6816   1.8330   0.8108 -0.1875000 1.059000 
1 1 1   26    6   16 o   2.1520   0.5164   1.8510   0.7259   2.4540   0.7347 -0.6027000 1.033000 
1 1 1   26    6   17 o   1.9110   0.5039   2.2700   0.7423   1.5510   0.6816 0.7189000 1.008000 
1 1 1   26    6   18 o   1.3810   0.4415   1.4540   0.6360   1.3090   0.6125 0.1455000 0.8830000 
1 1 1   26    6   19 o   1.6310   0.4858   1.6910   0.6925   1.5700   0.6814 0.1204000 0.9715000 
1 1 1   26    6   20 o   1.6680   0.4945   1.6830   0.7003   1.6530   0.6983 0.3067000E-01 0.9889000 
1 1 1   26    6   21 f   2.1730   0.5508   2.4660   0.8180   1.8800   0.7380 0.5862000 1.102000 
1 1 1   26    6   22 o   2.1300   0.6093   2.2940   0.9429   1.9660   0.7720 0.3281000 1.219000 
1 1 1   26    6   23 o   2.0830   0.6049   2.6240   0.9920   1.5430   0.6926 1.082000 1.210000 
1 1 1   26    6   24 o   2.4490   0.6247   2.3460   0.9678   2.5520   0.7903 -0.2062000 1.249000 
1 1 1   26    6   25 o   1.7390   0.5504   1.8180   0.8575   1.6600   0.6904 0.1580000 1.101000 
1 1 1   26    6   26 o   2.1640   0.6158   2.6040   1.0170   1.7250   0.6946 0.8787000 1.232000 
1 1 1   26    6   27 o   2.1800   0.6146   2.5010   1.0090   1.8600   0.7019 0.6414000 1.229000 
1 1 1   26    6   28 o   1.7290   0.5500   1.9010   0.8760   1.5580   0.6653 0.3436000 1.100000 
1 1 1   26    6   29 o   1.9350   0.5949   2.5320   1.0220   1.3380   0.6097 1.194000 1.190000 
1 1 1   26    6   30 o   1.5770   0.6631  ?   ?    1.5770   0.6631      ?      ? 
1 1 1   26    6   31 o   2.4390   0.6996  ?   ?    2.4390   0.6996      ?      ? 
1 1 1   26    6   32 o   2.2700   0.6291   2.4990   1.0270   2.0410   0.7268 0.4588000 1.258000 
1 1 1   26    6   33 o   1.9820   0.5610   1.8570   0.8532   2.1070   0.7285 -0.2495000 1.122000 
1 1 1   26    6   34 o   1.6170   0.6555  ?   ?    1.6170   0.6555      ?      ? 
1 1 1   26    6   35 o   2.1860   0.8887  ?   ?    2.1860   0.8887      ?      ? 
1 1 1   26    6   36 o   1.5480   0.5311   2.0590   0.9388   1.0370   0.4968 1.022000 1.062000 
1 1 1   26    6   37 o   2.3830   0.6380   2.9510   1.0960   1.8150   0.6534 1.136000 1.276000 
1 1 1   26    6   38 o   2.1590   0.5910   2.2560   0.9882   2.0620   0.6485 0.1942000 1.182000 
1 1 1   26    6   39 o   1.9850   0.5841   2.2160   0.9767   1.7540   0.6409 0.4617000 1.168000 
1 1 1   26    6   40 o   2.0290   0.5130   2.2090   0.8250   1.8490   0.6101 0.3598000 1.026000 
1 1 1   26    6   41 f   1.5330   0.4713   1.9750   0.7998   1.0900   0.4988 0.8851000 0.9426000 
1 1 1   26    6   42 o   1.4540   0.4549   1.7490   0.7574   1.1590   0.5040 0.5893000 0.9098000 
1 1 1   26    6   43 f   1.6460   0.5271   1.3710   0.6512   1.9220   0.8291 -0.5503000 1.054000 
1 1 1   26    6   44 o   2.3030   0.6239   2.6380   0.9203   1.9680   0.8425 0.6702000 1.248000 
1 1 1   26    8    0 o   1.9870   0.7503   1.9870   0.7503   1.9870   0.7503 0.000000 0.000000 
1 1 1   26    8    1 o   1.3650   0.4458   1.4820   0.6648   1.2470   0.5940 0.2349000 0.8915000 
1 1 1   26    8    2 o   1.5330   0.4743   1.3280   0.6213   1.7380   0.7167 -0.4098000 0.9485000 
1 1 1   26    8    3 o   1.9890   0.4991   1.3870   0.6405   2.5900   0.7655 -1.203000 0.9981000 
1 1 1   26    8    4 o   1.4710   0.4660   1.2660   0.5979   1.6760   0.7149 -0.4100000 0.9320000 
1 1 1   26    8    5 o   1.3770   0.4568   1.3880   0.6388   1.3670   0.6531 0.2046000E-01 0.9136000 
1 1 1   26    8    6 o   2.3810   0.5398   1.7770   0.7262   2.9850   0.7988 -1.208000 1.080000 
1 1 1   26    8    7 o   2.1200   0.5164   2.6290   0.7627   1.6110   0.6965 1.017000 1.033000 
1 1 1   26    8    8 o   1.4280   0.4660   1.6900   0.7436   1.1670   0.5620 0.5233000 0.9321000 
1 1 1   26    8    9 o   2.0760   0.5455   2.4550   0.8310   1.6970   0.7070 0.7577000 1.091000 
1 1 1   26    8   10 o   1.7310   0.5151   1.4320   0.6981   2.0290   0.7575 -0.5968000 1.030000 
1 1 1   26    8   11 o   1.8490   0.5572   1.7740   0.8262   1.9230   0.7477 -0.1485000 1.114000 
1 1 1   26    8   12 o   1.4820   0.5027   1.5910   0.7679   1.3740   0.6490 0.2172000 1.005000 
1 1 1   26    8   13 o   2.1640   0.5231   1.4020   0.6543   2.9270   0.8163 -1.525000 1.046000 
1 1 1   26    8   14 o   2.1650   0.6366   1.5760   0.6980   2.7530   1.0650 -1.178000 1.273000 
1 1 1   26    8   15 o   2.1510   0.5725   1.9900   0.7706   2.3120   0.8470 -0.3215000 1.145000 
1 1 1   26    8   16 o   1.7550   0.5249   1.6560   0.7189   1.8530   0.7651 -0.1971000 1.050000 
1 1 1   26    8   17 o   1.7020   0.5070   1.3760   0.6423   2.0280   0.7845 -0.6517000 1.014000 
1 1 1   26    8   18 o   2.4230   0.5533   2.0780   0.7901   2.7670   0.7749 -0.6895000 1.107000 
1 1 1   26    8   19 o   1.5700   0.4831   1.4740   0.6686   1.6660   0.6974 -0.1920000 0.9661000 
1 1 1   26    8   20 o   2.1150   0.5369   2.3870   0.7881   1.8440   0.7293 0.5428000 1.074000 
1 1 1   26    8   21 o   2.0220   0.5246   1.9610   0.7509   2.0830   0.7329 -0.1220000 1.049000 
1 1 1   26    8   22 o   1.3360   0.4353   1.5620   0.6837   1.1090   0.5390 0.4531000 0.8705000 
1 1 1   26    8   23 o   1.8360   0.4621   1.2370   0.5904   2.4360   0.7111 -1.200000 0.9243000 
1 1 1   26    8   24 f   1.7370   0.4860   1.4800   0.6599   1.9940   0.7136 -0.5147000 0.9720000 
1 1 1   26    8   25 o   1.8540   0.5058   1.8910   0.7375   1.8170   0.6924 0.7339000E-01 1.012000 
1 1 1   26    8   26 o   1.8350   0.5106   1.8790   0.7455   1.7920   0.6979 0.8722000E-01 1.021000 
1 1 1   26    8   27 o   2.5240   0.4904   2.7920   0.7034   2.2550   0.6835 0.5377000 0.9808000 
1 1 1   26    8   28 o   1.3430   0.4310   1.5780   0.6795   1.1090   0.5304 0.4696000 0.8620000 
1 1 1   26    8   29 o   1.3640   0.4351   1.5420   0.6699   1.1870   0.5555 0.3545000 0.8703000 
1 1 1   26    8   30 o   2.0040   0.5030   2.0390   0.7320   1.9690   0.6901 0.6936000E-01 1.006000 
1 1 1   26    8   31 o   1.9840   0.5840   2.0680   0.9416   1.9000   0.6910 0.1671000 1.168000 
1 1 1   26    8   32 o   1.3730   0.4774   1.6080   0.7882   1.1370   0.5389 0.4711000 0.9549000 
1 1 1   26    8   33 o   1.5200   0.6299  ?   ?    1.5200   0.6299      ?      ? 
1 1 1   26    8   34 o   1.0700   0.5107  ?   ?    1.0700   0.5107      ?      ? 
1 1 1   26    8   35 o   1.3400   0.6533  ?   ?    1.3400   0.6533      ?      ? 
1 1 1   26    8   36 o   1.8430   0.5681   2.0530   0.9332   1.6340   0.6483 0.4187000 1.136000 
1 1 1   26    8   37 o   2.0210   0.6050   2.3150   1.0210   1.7280   0.6485 0.5874000 1.210000 
1 1 1   26    8   38 o   1.8530   0.6014   2.7790   1.1130   0.9265   0.4560 1.852000 1.203000 
1 1 1   26    8   39 o   2.0240   0.5512   2.2400   0.9084   1.8080   0.6247 0.4320000 1.102000 
1 1 1   26   10    0 o   1.9110   0.7753   1.9110   0.7753   1.9110   0.7753 0.000000 0.000000 
1 1 1   26   10    1 o   2.4310   0.5410   3.0690   0.7724   1.7930   0.7578 1.277000 1.082000 
1 1 1   26   10    2 o   1.4400   0.4685   1.5470   0.6965   1.3330   0.6267 0.2142000 0.9369000 
1 1 1   26   10    3 o   2.1860   0.5612   2.1780   0.7963   2.1940   0.7910 -0.1554000E-01 1.122000 
1 1 1   26   10    4 o   1.1740   0.4043   1.2680   0.6095   1.0810   0.5313 0.1872000 0.8085000 
1 1 1   26   10    5 o   1.4520   0.4687   1.4360   0.6625   1.4690   0.6633 -0.3290000E-01 0.9375000 
1 1 1   26   10    6 o   1.8980   0.5184   1.6680   0.7259   2.1290   0.7402 -0.4614000 1.037000 
1 1 1   26   10    7 o   1.8750   0.5401   2.4550   0.8976   1.2950   0.6008 1.161000 1.080000 
1 1 1   26   10    8 o   1.4950   0.4917   1.8630   0.8113   1.1260   0.5558 0.7371000 0.9834000 
1 1 1   26   10    9 f   1.8370   0.5291   2.0290   0.7818   1.6460   0.7131 0.3831000 1.058000 
1 1 1   26   10   10 o   1.7560   0.5162   2.1470   0.8077   1.3650   0.6430 0.7826000 1.032000 
1 1 1   26   10   11 o   2.2590   0.5641   1.6880   0.7362   2.8310   0.8549 -1.143000 1.128000 
1 1 1   26   10   12 o   1.8800   0.5828   1.9520   0.8930   1.8070   0.7491 0.1450000 1.166000 
1 1 1   26   10   13 o   2.1900   0.6028   2.3040   0.9576   2.0750   0.7326 0.2292000 1.206000 
1 1 1   26   10   14 o   1.6520   0.4903   1.4850   0.6737   1.8200   0.7125 -0.3347000 0.9805000 
1 1 1   26   10   15 o   1.5100   0.4575   1.1960   0.5787   1.8240   0.7089 -0.6282000 0.9151000 
1 1 1   26   10   16 o   1.8620   0.5469   1.8300   0.7499   1.8940   0.7962 -0.6427000E-01 1.094000 
1 1 1   26   10   17 o   1.9650   0.5884   2.6550   0.9978   1.2750   0.6240 1.379000 1.177000 
1 1 1   26   10   18 o   1.6260   0.4946   1.9070   0.7713   1.3460   0.6193 0.5614000 0.9891000 
1 1 1   26   10   19 o   1.8670   0.5015   1.6160   0.7032   2.1180   0.7153 -0.5025000 1.003000 
1 1 1   26   10   20 o   2.0420   0.5201   1.8930   0.7432   2.1900   0.7278 -0.2974000 1.040000 
1 1 1   26   10   21 o   1.9940   0.5050   2.4670   0.7624   1.5200   0.6626 0.9466000 1.010000 
1 1 1   26   10   22 o   1.4960   0.4659   1.5470   0.6763   1.4450   0.6411 0.1021000 0.9318000 
1 1 1   26   10   23 o   1.3580   0.4403   1.3910   0.6370   1.3250   0.6080 0.6610000E-01 0.8806000 
1 1 1   26   10   24 o   1.9350   0.5161   2.0750   0.7552   1.7950   0.7035 0.2802000 1.032000 
1 1 1   26   10   25 o   1.8730   0.4820   2.4350   0.7541   1.3120   0.6004 1.123000 0.9640000 
1 1 1   26   10   26 o   1.8540   0.4937   1.5700   0.6802   2.1380   0.7157 -0.5679000 0.9874000 
1 1 1   26   10   27 o   1.6360   0.4762   1.4420   0.6520   1.8290   0.6941 -0.3873000 0.9523000 
1 1 1   26   10   28 o   2.2380   0.5031   1.9660   0.7357   2.5090   0.6864 -0.5429000 1.006000 
1 1 1   26   10   29 o   1.2310   0.4078   1.4620   0.6508   0.9994   0.4916 0.4629000 0.8156000 
1 1 1   26   10   30 o   1.8300   0.4613   2.4830   0.7364   1.1770   0.5557 1.306000 0.9225000 
1 1 1   26   10   31 o   1.6420   0.4876   1.9410   0.7646   1.3420   0.6052 0.5989000 0.9751000 
1 1 1   26   10   32 o   1.4410   0.6553  ?   ?    1.4410   0.6553      ?      ? 
1 1 1   26   12    0 o   1.7920   0.7511   1.7920   0.7511   1.7920   0.7511 0.000000 0.000000 
1 1 1   26   12    1 o   1.7850   0.5180   2.0190   0.7671   1.5500   0.6962 0.4691000 1.036000 
1 1 1   26   12    2 o   1.9650   0.5307   2.2680   0.7832   1.6610   0.7165 0.6067000 1.061000 
1 1 1   26   12    3 o   2.0370   0.5443   2.1690   0.7799   1.9060   0.7594 0.2635000 1.089000 
1 1 1   26   12    4 o   1.8690   0.5488   2.4330   0.9082   1.3050   0.6163 1.128000 1.098000 
1 1 1   26   12    5 o   2.1680   0.5698   1.9080   0.8281   2.4280   0.7829 -0.5192000 1.140000 
1 1 1   26   12    6 o   1.6230   0.5023   1.6210   0.7145   1.6250   0.7060 -0.4532000E-02 1.005000 
1 1 1   26   12    7 o   1.8110   0.5074   1.4630   0.6637   2.1590   0.7677 -0.6961000 1.015000 
1 1 1   26   12    8 o   2.3330   0.5843   2.6410   0.7888   2.0240   0.8622 0.6170000 1.169000 
1 1 1   26   12    9 o   2.2260   0.5841   1.9620   0.7701   2.4900   0.8786 -0.5272000 1.168000 
1 1 1   26   12   10 o   1.8350   0.5238   2.0870   0.7769   1.5830   0.7028 0.5042000 1.048000 
1 1 1   26   12   11 o   1.6660   0.4965   1.4950   0.6764   1.8380   0.7271 -0.3423000 0.9931000 
1 1 1   26   12   12 o   2.0350   0.5354   2.2210   0.7943   1.8490   0.7181 0.3720000 1.071000 
1 1 1   26   12   13 o   1.6440   0.4782   2.1060   0.7726   1.1830   0.5635 0.9230000 0.9563000 
1 1 1   26   12   14 o   1.3120   0.4323   1.4780   0.6644   1.1460   0.5533 0.3326000 0.8646000 
1 1 1   26   12   15 o   2.5070   0.5914   2.4130   0.9490   2.6010   0.7062 -0.1878000 1.183000 
1 1 1   26   12   16 o   1.5040   0.4986   1.6400   0.7750   1.3680   0.6275 0.2715000 0.9971000 
1 1 1   26   12   17 o   1.6070   0.4852   1.7460   0.7153   1.4670   0.6559 0.2786000 0.9704000 
1 1 1   26   12   18 o   1.5940   0.4812   1.7770   0.7208   1.4120   0.6376 0.3645000 0.9623000 
1 1 1   26   12   19 o   2.1750   0.6533   1.6600   0.7372   2.6910   1.0790 -1.032000 1.307000 
1 1 1   27    1    0 o   2.1970   0.8833   2.1970   0.8833   2.1970   0.8833 0.000000 0.000000 
1 1 1   27    1    1 f   1.6780   0.5248   1.5240   0.6764   1.8320   0.8027 -0.3080000 1.050000 
1 1 1   27    1    2 o   1.9160   0.5656   1.6740   0.7145   2.1590   0.8769 -0.4852000 1.131000 
1 1 1   27    1    3 o   1.6130   0.5172   2.0750   0.8700   1.1520   0.5596 0.9229000 1.034000 
1 1 1   27    1    4 o   2.3210   0.5937   2.3760   0.9070   2.2660   0.7665 0.1095000 1.187000 
1 1 1   27    1    5 o   2.7580   0.5352   3.9160   0.8113   1.5990   0.6982 2.318000 1.070000 
1 1 1   27    1    6 o   1.9280   0.5134   2.3680   0.7787   1.4890   0.6694 0.8781000 1.027000 
1 1 1   27    1    7 o   1.9230   0.5326   2.0620   0.7734   1.7850   0.7324 0.2761000 1.065000 
1 1 1   27    1    8 o   1.6420   0.4787   1.2670   0.6057   2.0170   0.7414 -0.7499000 0.9574000 
1 1 1   27    1    9 o   1.6010   0.4937   1.6560   0.7141   1.5460   0.6820 0.1101000 0.9874000 
1 1 1   27    1   10 o   1.7490   0.4831   1.3910   0.6453   2.1070   0.7192 -0.7152000 0.9663000 
1 1 1   27    1   11 o   1.7950   0.4623   2.5750   0.7778   1.0150   0.4999 1.560000 0.9246000 
1 1 1   27    1   12 o   2.0370   0.5236   2.2650   0.7771   1.8080   0.7020 0.4565000 1.047000 
1 1 1   27    1   13 o   2.1080   0.4902   1.5610   0.6973   2.6560   0.6890 -1.095000 0.9803000 
1 1 1   27    1   14 o   1.8470   0.5145   1.8150   0.7419   1.8780   0.7131 -0.6256000E-01 1.029000 
1 1 1   27    1   15 o   1.7920   0.4978   1.5560   0.6930   2.0280   0.7147 -0.4718000 0.9955000 
1 1 1   27    1   16 o   1.7440   0.4989   1.5280   0.6879   1.9590   0.7227 -0.4313000 0.9977000 
1 1 1   27    1   17 o   1.8150   0.4945   1.5330   0.6889   2.0960   0.7095 -0.5626000 0.9889000 
1 1 1   27    1   18 o   2.1230   0.5302   2.4640   0.7969   1.7830   0.6997 0.6810000 1.060000 
1 1 1   27    1   19 o   1.4860   0.4626   1.3310   0.6264   1.6410   0.6808 -0.3109000 0.9252000 
1 1 1   27    1   20 o   2.0560   0.5195   2.4800   0.7914   1.6310   0.6733 0.8492000 1.039000 
1 1 1   27    1   21 o   1.9820   0.4775   1.4410   0.6619   2.5230   0.6885 -1.082000 0.9551000 
1 1 1   27    1   22 o   1.8560   0.5429   1.7170   0.7044   1.9960   0.8263 -0.2788000 1.086000 
1 1 1   27    1   23 o   1.7110   0.5266   1.2400   0.5891   2.1830   0.8731 -0.9422000 1.053000 
1 1 1   27    1   24 o   1.7530   0.5663   1.3130   0.6104   2.1920   0.9540 -0.8797000 1.133000 
1 1 1   27    1   25 o   1.8630   0.4963   1.4230   0.6414   2.3030   0.7576 -0.8800000 0.9927000 
1 1 1   27    1   26 o   1.5420   0.4764   1.7930   0.7379   1.2910   0.6028 0.5024000 0.9528000 
1 1 1   27    1   27 o   1.3320   0.4347   1.3470   0.6327   1.3170   0.5963 0.2986000E-01 0.8694000 
1 1 1   27    1   28 o   1.7060   0.5634   2.1010   0.9458   1.3110   0.6126 0.7896000 1.127000 
1 1 1   27    1   29 o   1.8620   0.5871   2.1280   0.9572   1.5950   0.6800 0.5334000 1.174000 
1 1 1   27    1   30 o   1.8640   0.5942   2.3120   1.0030   1.4160   0.6368 0.8963000 1.188000 
1 1 1   27    1   31 o   1.4110   0.4564   1.4730   0.6767   1.3490   0.6126 0.1246000 0.9128000 
1 1 1   27    1   32 o   1.5140   0.4599   1.5020   0.6613   1.5250   0.6393 -0.2262000E-01 0.9198000 
1 1 1   27    1   33 o   1.6050   0.4795   1.8490   0.7456   1.3600   0.6030 0.4892000 0.9590000 
1 1 1   27    1   34 o   1.5400   0.4693   1.5170   0.6771   1.5640   0.6500 -0.4715000E-01 0.9386000 
1 1 1   27    1   35 o   1.4360   0.4490   1.3520   0.6232   1.5200   0.6465 -0.1679000 0.8980000 
1 1 1   27    1   36 o   1.5010   0.4502   1.3080   0.6041   1.6940   0.6677 -0.3867000 0.9004000 
1 1 1   27    1   37 o   1.5320   0.4531   1.3900   0.6270   1.6740   0.6543 -0.2845000 0.9062000 
1 1 1   27    1   38 o   1.5150   0.4519   1.5260   0.6517   1.5040   0.6263 0.2260000E-01 0.9039000 
1 1 1   27    1   39 o   1.3470   0.4275   1.5690   0.6714   1.1250   0.5294 0.4446000 0.8550000 
1 1 1   27    3    0 o   1.4240   0.6457   1.4240   0.6457   1.4240   0.6457 0.000000 0.000000 
1 1 1   27    3    1 o   1.9450   0.5210   1.8080   0.7242   2.0830   0.7490 -0.2747000 1.042000 
1 1 1   27    3    2 o   1.6100   0.4830   1.7900   0.7185   1.4310   0.6459 0.3586000 0.9661000 
1 1 1   27    3    3 o   1.8190   0.5249   1.8530   0.7570   1.7860   0.7272 0.6661000E-01 1.050000 
1 1 1   27    3    4 o   1.5430   0.5067   1.8370   0.8215   1.2480   0.5933 0.5890000 1.013000 
1 1 1   27    3    5 o   2.1540   0.6014   2.4100   0.9501   1.8990   0.7377 0.5111000 1.203000 
1 1 1   27    3    6 o   1.5180   0.4923   1.4510   0.7087   1.5860   0.6835 -0.1345000 0.9846000 
1 1 1   27    3    7 o   2.4580   0.6183   2.9320   0.9895   1.9840   0.7417 0.9484000 1.237000 
1 1 1   27    3    8 o   1.7330   0.5181   1.8930   0.7853   1.5720   0.6760 0.3209000 1.036000 
1 1 1   27    3    9 o   2.1300   0.5548   2.1130   0.8235   2.1470   0.7436 -0.3410000E-01 1.110000 
1 1 1   27    3   10 o   1.7560   0.5181   2.1420   0.8159   1.3700   0.6389 0.7720000 1.036000 
1 1 1   27    3   11 o   1.8330   0.5270   1.4740   0.6801   2.1910   0.8052 -0.7170000 1.054000 
1 1 1   27    3   12 o   1.6400   0.5031   1.6970   0.7401   1.5830   0.6817 0.1140000 1.006000 
1 1 1   27    3   13 o   1.7480   0.5076   2.1350   0.8006   1.3610   0.6243 0.7735000 1.015000 
1 1 1   27    3   14 o   1.8360   0.5195   1.7560   0.7458   1.9170   0.7233 -0.1609000 1.039000 
1 1 1   27    3   15 o   2.3160   0.5348   2.8840   0.8008   1.7470   0.7091 1.137000 1.070000 
1 1 1   27    3   16 o   1.4160   0.4604   1.5700   0.7033   1.2620   0.5942 0.3075000 0.9207000 
1 1 1   27    3   17 o   1.5680   0.4828   1.4760   0.6769   1.6600   0.6888 -0.1841000 0.9657000 
1 1 1   27    3   18 o   1.4650   0.4678   1.8570   0.7737   1.0730   0.5262 0.7835000 0.9356000 
1 1 1   27    3   19 o   1.8600   0.5563   1.8030   0.7540   1.9170   0.8180 -0.1143000 1.113000 
1 1 1   27    3   20 o   1.9840   0.5723   1.8630   0.7604   2.1050   0.8554 -0.2411000 1.145000 
1 1 1   27    3   21 o   1.6120   0.4998   1.8660   0.7732   1.3590   0.6336 0.5066000 0.9996000 
1 1 1   27    3   22 o   2.4380   0.5380   2.6510   0.7875   2.2240   0.7333 0.4271000 1.076000 
1 1 1   27    3   23 o   1.7620   0.5036   1.6370   0.7174   1.8880   0.7071 -0.2515000 1.007000 
1 1 1   27    3   24 o   1.6130   0.4923   1.8860   0.7746   1.3410   0.6079 0.5457000 0.9846000 
1 1 1   27    3   25 o   1.5920   0.4902   1.9230   0.7772   1.2620   0.5977 0.6607000 0.9805000 
1 1 1   27    3   26 o   1.5880   0.4903   1.4300   0.6668   1.7450   0.7189 -0.3149000 0.9806000 
1 1 1   27    3   27 o   1.8310   0.5146   1.5630   0.6992   2.0990   0.7553 -0.5352000 1.029000 
1 1 1   27    3   28 o   1.7740   0.5036   1.6710   0.7210   1.8760   0.7032 -0.2050000 1.007000 
1 1 1   27    3   29 o   1.9090   0.5189   1.8390   0.7583   1.9790   0.7087 -0.1401000 1.038000 
1 1 1   27    3   30 o   1.5810   0.4852   1.7210   0.7341   1.4400   0.6346 0.2810000 0.9704000 
1 1 1   27    3   31 o   1.6280   0.5036   1.6660   0.7571   1.5910   0.6641 0.7505000E-01 1.007000 
1 1 1   27    3   32 o   1.8230   0.5397   2.1350   0.8618   1.5110   0.6499 0.6240000 1.079000 
1 1 1   27    3   33 f   1.9920   0.5327   2.1390   0.8045   1.8450   0.6985 0.2934000 1.065000 
1 1 1   27    3   34 o   1.6920   0.5037   1.8430   0.7564   1.5410   0.6654 0.3022000 1.007000 
1 1 1   27    3   35 o   1.5510   0.4738   1.4660   0.6692   1.6360   0.6710 -0.1694000 0.9476000 
1 1 1   27    3   36 f   1.8470   0.5004   1.5260   0.6879   2.1670   0.7268 -0.6414000 1.001000 
1 1 1   27    3   37 o   1.3790   0.4425   1.6000   0.6914   1.1580   0.5525 0.4415000 0.8850000 
1 1 1   27    3   38 o   2.4000   0.7336   2.7690   1.1210   2.0300   0.9469 0.7387000 1.467000 
1 1 1   27    5    0 o   2.1840   0.7598   2.1840   0.7598   2.1840   0.7598 0.000000 0.000000 
1 1 1   27    5    1 o   1.4000   0.4526   1.3080   0.6107   1.4920   0.6683 -0.1842000 0.9053000 
1 1 1   27    5    2 o   1.4830   0.4655   1.4600   0.6533   1.5060   0.6633 -0.4580000E-01 0.9310000 
1 1 1   27    5    3 o   1.7140   0.5013   1.5990   0.6900   1.8290   0.7272 -0.2304000 1.003000 
1 1 1   27    5    4 o   2.0580   0.4544   2.8900   0.6980   1.2260   0.5820 1.665000 0.9088000 
1 1 1   27    5    5 o   2.2460   0.4836   1.4850   0.6621   3.0070   0.7049 -1.522000 0.9671000 
1 1 1   27    5    6 o   1.6660   0.5001   1.8520   0.7470   1.4810   0.6651 0.3713000 1.000000 
1 1 1   27    5    7 o   1.9240   0.5283   2.2970   0.8164   1.5510   0.6706 0.7458000 1.057000 
1 1 1   27    5    8 o   2.1680   0.5516   2.2490   0.8065   2.0870   0.7527 0.1611000 1.103000 
1 1 1   27    5    9 o   1.4090   0.4519   1.5780   0.6856   1.2400   0.5890 0.3376000 0.9039000 
1 1 1   27    5   10 o   1.8610   0.5217   1.6270   0.7221   2.0960   0.7532 -0.4692000 1.043000 
1 1 1   27    5   11 o   1.4480   0.4746   1.4560   0.6724   1.4400   0.6701 0.1587000E-01 0.9492000 
1 1 1   27    5   12 o   1.5190   0.4941   1.5170   0.6996   1.5210   0.6978 -0.3706000E-02 0.9882000 
1 1 1   27    5   13 o   1.8740   0.5359   1.8010   0.7756   1.9480   0.7399 -0.1467000 1.072000 
1 1 1   27    5   14 o   1.8500   0.5244   1.5780   0.7204   2.1230   0.7623 -0.5449000 1.049000 
1 1 1   27    5   15 o   1.7460   0.5217   1.8610   0.7776   1.6300   0.6958 0.2311000 1.043000 
1 1 1   27    5   16 o   2.1750   0.5387   2.7350   0.8278   1.6140   0.6897 1.120000 1.077000 
1 1 1   27    5   17 o   1.8980   0.5983   1.7500   0.7557   2.0470   0.9278 -0.2966000 1.197000 
1 1 1   27    5   18 o   1.5750   0.5298   1.4550   0.6762   1.6950   0.8158 -0.2394000 1.060000 
1 1 1   27    5   19 f   1.7520   0.5198   1.8280   0.7678   1.6760   0.7008 0.1519000 1.040000 
1 1 1   27    5   20 o   2.3050   0.5331   1.9280   0.7976   2.6810   0.7075 -0.7537000 1.066000 
1 1 1   27    5   21 o   1.4590   0.4773   1.4850   0.6900   1.4340   0.6597 0.5129000E-01 0.9546000 
1 1 1   27    5   22 o   1.5690   0.4917   1.8430   0.7696   1.2960   0.6121 0.5470000 0.9834000 
1 1 1   27    5   23 o   2.3310   0.5354   2.9700   0.7881   1.6920   0.7249 1.279000 1.071000 
1 1 1   27    5   24 o   1.7330   0.4908   1.4000   0.6580   2.0670   0.7285 -0.6671000 0.9816000 
1 1 1   27    5   25 o   1.8240   0.4998   1.4560   0.6759   2.1920   0.7363 -0.7366000 0.9995000 
1 1 1   27    5   26 o   1.6560   0.4970   1.5350   0.7020   1.7760   0.7038 -0.2402000 0.9941000 
1 1 1   27    5   27 o   2.3160   0.5377   2.6990   0.8088   1.9340   0.7088 0.7649000 1.075000 
1 1 1   27    5   28 o   1.4950   0.4594   1.2750   0.6125   1.7150   0.6848 -0.4402000 0.9187000 
1 1 1   27    5   29 o   1.4130   0.4549   1.7890   0.7539   1.0370   0.5094 0.7520000 0.9098000 
1 1 1   27    5   30 o   1.3280   0.4419   1.5650   0.7095   1.0900   0.5268 0.4746000 0.8837000 
1 1 1   27    5   31 o   1.4630   0.4698   1.7240   0.7514   1.2030   0.5642 0.5209000 0.9397000 
1 1 1   27    5   32 o   1.8550   0.5510   2.0790   0.8727   1.6300   0.6728 0.4493000 1.102000 
1 1 1   27    5   33 o   1.9280   0.6937  ?   ?    1.9280   0.6937      ?      ? 
1 1 1   27    5   34 f   1.9340   0.6026   2.4050   1.0250   1.4630   0.6333 0.9422000 1.205000 
1 1 1   27    7    0 o   1.5540   0.6776   1.5540   0.6776   1.5540   0.6776 0.000000 0.000000 
1 1 1   27    7    1 o   1.6340   0.4807   1.3340   0.6200   1.9340   0.7347 -0.5999000 0.9614000 
1 1 1   27    7    2 o   2.2310   0.5041   1.7110   0.7030   2.7510   0.7227 -1.040000 1.008000 
1 1 1   27    7    3 o   1.2870   0.4273   1.1870   0.5690   1.3870   0.6377 -0.1997000 0.8546000 
1 1 1   27    7    4 o   1.6610   0.4983   1.5410   0.6770   1.7820   0.7314 -0.2413000 0.9967000 
1 1 1   27    7    5 o   1.7870   0.5047   1.8890   0.7159   1.6850   0.7116 0.2037000 1.009000 
1 1 1   27    7    6 o   1.6130   0.4900   1.6780   0.7100   1.5480   0.6756 0.1300000 0.9801000 
1 1 1   27    7    7 o   1.9800   0.5455   2.1800   0.8179   1.7800   0.7219 0.4001000 1.091000 
1 1 1   27    7    8 o   2.1510   0.5463   1.7920   0.7682   2.5110   0.7769 -0.7189000 1.093000 
1 1 1   27    7    9 o   1.5440   0.4797   1.4000   0.6380   1.6880   0.7165 -0.2875000 0.9594000 
1 1 1   27    7   10 o   1.4110   0.4615   1.1820   0.5697   1.6410   0.7263 -0.4589000 0.9231000 
1 1 1   27    7   11 o   1.6080   0.5011   1.5610   0.6730   1.6560   0.7428 -0.9457000E-01 1.002000 
1 1 1   27    7   12 f   1.6780   0.5163   1.5700   0.6898   1.7850   0.7683 -0.2150000 1.033000 
1 1 1   27    7   13 o   1.3800   0.4552   1.6810   0.7394   1.0800   0.5311 0.6009000 0.9103000 
1 1 1   27    7   14 o   2.4260   0.5914   2.7020   0.8710   2.1500   0.8002 0.5516000 1.183000 
1 1 1   27    7   15 o   1.4250   0.4629   1.1960   0.5690   1.6530   0.7304 -0.4566000 0.9259000 
1 1 1   27    7   16 o   1.8190   0.5645   1.7220   0.7014   1.9160   0.8846 -0.1945000 1.129000 
1 1 1   27    7   17 o   1.8730   0.5751   1.0650   0.5216   2.6810   1.0250 -1.616000 1.150000 
1 1 1   27    7   18 o   1.5020   0.6591   1.5020   0.6591  ?   ?       ?      ? 
1 1 1   27    7   19 o   1.8010   0.5191   1.7950   0.7508   1.8070   0.7172 -0.1250000E-01 1.038000 
1 1 1   27    7   20 o   1.2970   0.4317   1.4110   0.6522   1.1830   0.5659 0.2272000 0.8634000 
1 1 1   27    7   21 o   2.0370   0.5216   1.7640   0.7355   2.3100   0.7398 -0.5455000 1.043000 
1 1 1   27    7   22 o   1.3670   0.4468   1.3530   0.6398   1.3820   0.6239 -0.2891000E-01 0.8936000 
1 1 1   27    7   23 o   1.6420   0.4944   1.6670   0.7192   1.6170   0.6787 0.5053000E-01 0.9889000 
1 1 1   27    7   24 o   2.0780   0.6184   2.6450   1.0500   1.5110   0.6542 1.133000 1.237000 
1 1 1   27    7   25 o   1.9040   0.6065   2.3950   1.0370   1.4140   0.6288 0.9803000 1.213000 
1 1 1   27    7   26 o   2.0850   0.6231   2.7110   1.0700   1.4590   0.6381 1.252000 1.246000 
1 1 1   27    7   27 o   1.9780   0.6031   2.7670   1.0700   1.1890   0.5575 1.579000 1.206000 
1 1 1   27    7   28 o   1.8740   0.5902   2.2320   0.9826   1.5160   0.6542 0.7163000 1.180000 
1 1 1   27    7   29 o   1.7250   0.6822  ?   ?    1.7250   0.6822      ?      ? 
1 1 1   27    9    0 o   1.4990   0.6629   1.4990   0.6629   1.4990   0.6629 0.000000 0.000000 
1 1 1   27    9    1 o   1.7480   0.4940   1.5100   0.6673   1.9860   0.7286 -0.4752000 0.9881000 
1 1 1   27    9    2 o   1.8960   0.5018   1.5330   0.6685   2.2590   0.7486 -0.7267000 1.004000 
1 1 1   27    9    3 o   1.8530   0.5001   2.2140   0.7483   1.4920   0.6636 0.7220000 1.000000 
1 1 1   27    9    4 o   1.2040   0.4068   1.1930   0.5723   1.2160   0.5783 -0.2310000E-01 0.8136000 
1 1 1   27    9    5 o   2.3360   0.5221   2.5320   0.7439   2.1400   0.7328 0.3915000 1.044000 
1 1 1   27    9    6 o   1.5840   0.4941   1.7320   0.7513   1.4360   0.6418 0.2963000 0.9881000 
1 1 1   27    9    7 o   1.8850   0.5374   1.9630   0.7976   1.8060   0.7204 0.1568000 1.075000 
1 1 1   27    9    8 o   1.9400   0.5371   2.2610   0.8171   1.6190   0.6974 0.6420000 1.074000 
1 1 1   27    9    9 o   1.9870   0.5809   1.9130   0.7897   2.0610   0.8522 -0.1482000 1.162000 
1 1 1   27    9   10 o   1.9650   0.5748   1.9320   0.7863   1.9980   0.8387 -0.6602000E-01 1.150000 
1 1 1   27    9   11 o   1.8840   0.5513   2.1800   0.8219   1.5880   0.7350 0.5923000 1.103000 
1 1 1   27    9   12 o   1.9590   0.5450   2.0820   0.7967   1.8350   0.7439 0.2467000 1.090000 
1 1 1   27    9   13 o   1.6720   0.5350   1.9120   0.8568   1.4320   0.6409 0.4798000 1.070000 
1 1 1   27    9   14 o   1.7380   0.5385   1.7610   0.8196   1.7150   0.6988 0.4610000E-01 1.077000 
1 1 1   27    9   15 o   1.9240   0.5184   1.6670   0.7327   2.1820   0.7337 -0.5150000 1.037000 
1 1 1   27    9   16 o   1.4490   0.4622   1.3750   0.6455   1.5230   0.6618 -0.1484000 0.9245000 
1 1 1   27    9   17 o   1.5060   0.4923   1.4630   0.6711   1.5490   0.7203 -0.8556000E-01 0.9845000 
1 1 1   27    9   18 o   1.8190   0.5458   1.7360   0.7370   1.9020   0.8052 -0.1662000 1.092000 
1 1 1   27    9   19 o   1.7010   0.5023   1.6830   0.7168   1.7190   0.7038 -0.3578000E-01 1.005000 
1 1 1   27    9   20 o   1.5430   0.7222   1.5430   0.7222  ?   ?       ?      ? 
1 1 1   28    0    1 o   1.6900   0.7864   1.6900   0.7864   1.6900   0.7864 0.000000 0.000000 
1 1 1   28    0    2 o   1.3760   0.6388   1.3760   0.6388   1.3760   0.6388 0.000000 0.000000 
1 1 1   28    0    3 f   1.8510   0.7464   1.8510   0.7464   1.8510   0.7464 0.000000 0.000000 
1 1 1   28    0    4 o   1.6940   0.7219   1.6940   0.7219   1.6940   0.7219 0.000000 0.000000 
1 1 1   28    0    5 o   1.8060   0.7331   1.8060   0.7331   1.8060   0.7331 0.000000 0.000000 
1 1 1   28    0    6 o   2.7960   0.7612   2.7960   0.7612   2.7960   0.7612 0.000000 0.000000 
1 1 1   28    0    7 o   1.7630   0.7299   1.7630   0.7299   1.7630   0.7299 0.000000 0.000000 
1 1 1   28    0    8 o   1.6450   0.7102   1.6450   0.7102   1.6450   0.7102 0.000000 0.000000 
1 1 1   28    0    9 o   1.2580   0.6023   1.2580   0.6023   1.2580   0.6023 0.000000 0.000000 
1 1 1   28    0   10 o   1.3100   0.6190   1.3100   0.6190   1.3100   0.6190 0.000000 0.000000 
1 1 1   28    0   11 o   2.8150   0.7553   2.8150   0.7553   2.8150   0.7553 0.000000 0.000000 
1 1 1   28    0   12 o   1.9280   0.7512   1.9280   0.7512   1.9280   0.7512 0.000000 0.000000 
1 1 1   28    0   13 o   1.2250   0.5866   1.2250   0.5866   1.2250   0.5866 0.000000 0.000000 
1 1 1   28    0   14 o   2.1030   0.7709   2.1030   0.7709   2.1030   0.7709 0.000000 0.000000 
1 1 1   28    0   15 o   2.2210   0.7707   2.2210   0.7707   2.2210   0.7707 0.000000 0.000000 
1 1 1   28    0   16 o   1.3760   0.6379   1.3760   0.6379   1.3760   0.6379 0.000000 0.000000 
1 1 1   28    0   17 o   1.5710   0.6727   1.5710   0.6727   1.5710   0.6727 0.000000 0.000000 
1 1 1   28    0   18 o   2.5350   0.6979   2.5350   0.6979   2.5350   0.6979 0.000000 0.000000 
1 1 1   28    0   19 o   1.5410   0.6669   1.5410   0.6669   1.5410   0.6669 0.000000 0.000000 
1 1 1   28    0   20 o   1.1750   0.5600   1.1750   0.5600   1.1750   0.5600 0.000000 0.000000 
1 1 1   28    0   21 o   1.2840   0.5984   1.2840   0.5984   1.2840   0.5984 0.000000 0.000000 
1 1 1   28    0   22 o   1.9320   0.7110   1.9320   0.7110   1.9320   0.7110 0.000000 0.000000 
1 1 1   28    0   23 o   1.5920   0.6737   1.5920   0.6737   1.5920   0.6737 0.000000 0.000000 
1 1 1   28    0   24 o   3.1600   0.5971   3.1600   0.5971   3.1600   0.5971 0.000000 0.000000 
1 1 1   28    0   25 o   2.4120   0.7203   2.4120   0.7203   2.4120   0.7203 0.000000 0.000000 
1 1 1   28    2    0 o   2.0520   0.7773   2.0520   0.7773   2.0520   0.7773 0.000000 0.000000 
1 1 1   28    2    1 o   1.6210   0.4955   1.3030   0.6214   1.9400   0.7720 -0.6367000 0.9910000 
1 1 1   28    2    2 o   2.0400   0.5914   2.1380   0.9010   1.9410   0.7663 0.1971000 1.183000 
1 1 1   28    2    3 o   2.1970   0.6133   2.4530   0.9608   1.9410   0.7626 0.5115000 1.227000 
1 1 1   28    2    4 f   1.8750   0.5474   1.6310   0.7656   2.1180   0.7826 -0.4867000 1.095000 
1 1 1   28    2    5 o   1.9440   0.5672   2.3080   0.9141   1.5800   0.6718 0.7280000 1.134000 
1 1 1   28    2    6 f   1.4510   0.4651   1.7420   0.7377   1.1600   0.5667 0.5812000 0.9302000 
1 1 1   28    2    7 o   1.7290   0.5198   1.6820   0.7289   1.7750   0.7413 -0.9351000E-01 1.040000 
1 1 1   28    2    8 o   2.3360   0.5328   2.9400   0.7777   1.7330   0.7285 1.207000 1.066000 
1 1 1   28    2    9 o   1.8070   0.5102   2.2260   0.8018   1.3890   0.6313 0.8377000 1.020000 
1 1 1   28    2   10 f   1.7920   0.5130   2.1450   0.8013   1.4380   0.6408 0.7075000 1.026000 
1 1 1   28    2   11 o   1.8470   0.5066   1.6070   0.7106   2.0870   0.7223 -0.4806000 1.013000 
1 1 1   28    2   12 o   1.7010   0.5019   1.6370   0.7230   1.7660   0.6963 -0.1292000 1.004000 
1 1 1   28    2   13 o   2.6020   0.5256   3.0450   0.7683   2.1590   0.7174 0.8867000 1.051000 
1 1 1   28    2   14 o   2.0750   0.5405   2.1460   0.8018   2.0050   0.7250 0.1404000 1.081000 
1 1 1   28    2   15 o   2.0140   0.5057   1.6020   0.7088   2.4260   0.7214 -0.8245000 1.011000 
1 1 1   28    2   16 o   1.8450   0.4996   1.5260   0.6934   2.1630   0.7196 -0.6372000 0.9993000 
1 1 1   28    2   17 o   2.1690   0.5394   2.4520   0.8127   1.8850   0.7095 0.5664000 1.079000 
1 1 1   28    2   18 f   1.9090   0.5221   1.7330   0.7449   2.0850   0.7316 -0.3518000 1.044000 
1 1 1   28    2   19 o   1.6560   0.4983   1.9550   0.7847   1.3580   0.6145 0.5968000 0.9967000 
1 1 1   28    2   20 f   2.0270   0.5398   2.2920   0.8230   1.7620   0.6986 0.5297000 1.080000 
1 1 1   28    2   21 o   2.1800   0.5282   1.9240   0.7860   2.4360   0.7058 -0.5122000 1.056000 
1 1 1   28    2   22 o   1.3850   0.4505   1.3620   0.6459   1.4080   0.6282 -0.4678000E-01 0.9010000 
1 1 1   28    2   23 o   2.4190   0.6048   2.4340   0.8047   2.4040   0.9030 0.3011000E-01 1.210000 
1 1 1   28    2   24 o   2.4390   0.6897   2.2420   0.8788   2.6360   1.0630 -0.3947000 1.379000 
1 1 1   28    4    0 o   2.0670   0.7729   2.0670   0.7729   2.0670   0.7729 0.000000 0.000000 
1 1 1   28    4    1 o   1.9270   0.5282   1.7860   0.7328   2.0680   0.7610 -0.2817000 1.056000 
1 1 1   28    4    2 o   1.8940   0.5240   2.0290   0.7606   1.7600   0.7211 0.2684000 1.048000 
1 1 1   28    4    3 o   1.5620   0.4836   1.4560   0.6615   1.6670   0.7058 -0.2111000 0.9673000 
1 1 1   28    4    4 o   1.6990   0.5153   1.6780   0.7368   1.7200   0.7206 -0.4169000E-01 1.031000 
1 1 1   28    4    5 o   1.7570   0.5210   1.9860   0.7960   1.5270   0.6725 0.4588000 1.042000 
1 1 1   28    4    6 o   1.8510   0.5115   1.7140   0.7035   1.9890   0.7427 -0.2746000 1.023000 
1 1 1   28    4    7 o   1.9660   0.5577   2.1150   0.8332   1.8160   0.7417 0.2993000 1.115000 
1 1 1   28    4    8 o   2.2090   0.5864   2.1920   0.8418   2.2250   0.8165 -0.3213000E-01 1.173000 
1 1 1   28    4    9 o   2.4640   0.6432   3.2930   1.0590   1.6360   0.7303 1.657000 1.286000 
1 1 1   28    4   10 o   2.1370   0.6180   2.3100   0.9842   1.9650   0.7475 0.3446000 1.236000 
1 1 1   28    4   11 o   2.2590   0.6313   2.4590   1.0110   2.0580   0.7568 0.4007000 1.263000 
1 1 1   28    4   12 o   1.9830   0.5577   2.0150   0.8294   1.9510   0.7458 0.6434000E-01 1.115000 
1 1 1   28    4   13 o   2.2940   0.5571   2.8390   0.8476   1.7480   0.7231 1.091000 1.114000 
1 1 1   28    4   14 o   1.5200   0.4877   1.7610   0.7655   1.2790   0.6044 0.4820000 0.9753000 
1 1 1   28    4   15 o   1.6960   0.5151   1.6490   0.7427   1.7440   0.7140 -0.9488000E-01 1.030000 
1 1 1   28    4   16 o   1.7780   0.5138   1.5570   0.7091   1.9990   0.7437 -0.4419000 1.028000 
1 1 1   28    4   17 o   1.6870   0.5148   1.8690   0.7816   1.5050   0.6703 0.3641000 1.030000 
1 1 1   28    4   18 o   2.4040   0.5625   2.7390   0.8440   2.0690   0.7440 0.6698000 1.125000 
1 1 1   28    4   19 o   1.8830   0.5151   2.4870   0.8352   1.2790   0.6030 1.208000 1.030000 
1 1 1   28    4   20 o   2.5290   0.6812   1.7520   0.7877   3.3060   1.1110 -1.554000 1.362000 
1 1 1   28    6    0 o   2.0470   0.7615   2.0470   0.7615   2.0470   0.7615 0.000000 0.000000 
1 1 1   28    6    1 o   2.0670   0.5204   1.6760   0.7103   2.4590   0.7607 -0.7830000 1.041000 
1 1 1   28    6    2 f   2.1760   0.5345   2.4080   0.7517   1.9430   0.7602 0.4651000 1.069000 
1 1 1   28    6    3 o   1.9780   0.5335   2.0680   0.7525   1.8880   0.7565 0.1799000 1.067000 
1 1 1   28    6    4 o   1.6850   0.4980   2.1610   0.8087   1.2080   0.5815 0.9537000 0.9961000 
1 1 1   28    6    5 o   1.7030   0.5134   1.5720   0.7071   1.8350   0.7444 -0.2625000 1.027000 
1 1 1   28    6    6 o   2.0950   0.5101   2.6090   0.7442   1.5820   0.6979 1.027000 1.020000 
1 1 1   28    6    7 o   2.0390   0.4852   1.3070   0.6122   2.7710   0.7529 -1.464000 0.9704000 
1 1 1   28    6    8 o   2.0040   0.5469   2.1820   0.7600   1.8270   0.7866 0.3546000 1.094000 
1 1 1   28    6    9 o   1.7260   0.5229   1.3570   0.6279   2.0950   0.8363 -0.7381000 1.046000 
1 1 1   28    6   10 f   1.6740   0.5273   1.8850   0.7891   1.4630   0.6996 0.4225000 1.055000 
1 1 1   28    6   11 o   2.3070   0.6299   1.4890   0.6830   3.1250   1.0590 -1.637000 1.260000 
#END OF REFLECTIONS
