dft
  nempty 0
  L 5.0
  ngridk 1 1 1
  ispotential false
  periodic true
  spinpol false
  maxits 30
  lo 1e-2
  waveorder 6
  thresh 1e-4
  fractional false
  maxsub 8
  maxrotn 0.1
  canon true
  noprint_matrices
end

# LiF with L = 5.0
geometry
  li   0.0  0.0  0.0
  f    0.5  0.5  0.5
end

geometry
  he   0.0  0.0  0.0
end

# LiF with L = 5.0
geometry
  li  -1.25  -1.25  -1.25
  f    1.25   1.25   1.25
end

# helium with L = 8.0 in fractional coordinates 
geometry
  he   0.25  0.25  0.25
  he   0.25  0.25  0.75
  he   0.25  0.75  0.25
  he   0.75  0.25  0.25
  he   0.75  0.75  0.25
  he   0.25  0.75  0.75
  he   0.75  0.25  0.75
  he   0.75  0.75  0.75
end

# LiF with L = 7.6
geometry
  li   0.0  0.0  0.0
  li   0.0  0.5  0.5
  li   0.5  0.5  0.0
  li   0.5  0.0  0.5
  f    0.0  0.0  0.5
  f    0.0  0.5  0.0 
  f    0.5  0.0  0.0
  f    0.5  0.5  0.5
end

#Si = with L = 6.0
geometry
  si   0.0  0.0  0.0
end

#LiH with L = 6.0 (frac coords)
geometry
  li   0.0  0.0  0.0
  h    0.5  0.5  0.5
end

#LiH with L = 6.0 
geometry
  li  -3.0 -3.0 -3.0
  h    3.0  3.0  3.0
end

# with L = 8.0 in fractional coordinates 
geometry
  be   0.25  0.25  0.25
  be   0.25  0.25  0.75
  be   0.25  0.75  0.25
  be   0.75  0.25  0.25
  be   0.75  0.75  0.25
  be   0.25  0.75  0.75
  be   0.75  0.25  0.75
  be   0.75  0.75  0.75
end

# LiF molecule to compare with Robert
geometry
  li 0 0 0
  f  0 0 2.5
end

geometry
  be 0.0  0.0  0.0
end

geometry
  f    0.0  0.0  0.0
end

#beryllium
geometry
  c   0.0  0.0  0.0
end

# beryllium with L = 8.0
geometry
  be  -3.0 -3.0 -3.0
  be   1.0  1.0  1.0
end

# beryllium with L = 8.0 
geometry
  be   2.0  2.0  2.0
  be   2.0  2.0 -2.0
  be   2.0 -2.0  2.0
  be  -2.0  2.0  2.0
  be  -2.0 -2.0  2.0
  be   2.0 -2.0 -2.0
  be  -2.0  2.0 -2.0
  be  -2.0 -2.0 -2.0
end

# Be with L = 8.0 in fractional coordinates 
geometry
  be   0.25  0.25  0.25
  be   0.25  0.25  0.75
  be   0.25  0.75  0.25
  be   0.75  0.25  0.25
  be   0.75  0.75  0.25
  be   0.25  0.75  0.75
  be   0.75  0.25  0.75
  be   0.75  0.75  0.75
end

# helium with L = 8.0
geometry 
  he  -3.0 -3.0 -3.0
  he  -3.0 -3.0  1.0
  he  -3.0  1.0 -3.0
  he  -3.0  1.0  1.0
  he   1.0 -3.0 -3.0
  he   1.0 -3.0  1.0
  he   1.0  1.0 -3.0
  he   1.0  1.0  1.0
end

#beryllium
geometry
  be   0.0  0.0  0.0
end

# water*1
geometry
  O  0.0    0.0 0.0
  H  1.4375 0.0 1.15
  H -1.4375 0.0 1.15
end

# D6h benzene at 6-31g* SCF =m
geometry
  C  0.00000000    2.61951159     0.00000000
  C  0.00000000   -2.61951159     0.00000000
  C  2.26854281    1.30974042     0.00000000
  C -2.26854281    1.30974042     0.00000000
  C  2.26854281   -1.30974042     0.00000000
  C -2.26854281   -1.30974042     0.00000000
  H  0.00000000    4.65209154     0.00000000
  H  0.00000000   -4.65209154     0.00000000
  H  4.02886772    2.32598919     0.00000000
  H -4.02886772    2.32598919     0.00000000
  H  4.02886772   -2.32598919     0.00000000
  H -4.02886772   -2.32598919     0.00000000
end

# water dimer
geometry
  units angstrom
  O -0.04537298   1.27083455    0.00000000
  H  0.11541692   1.82777013    0.77758805
  H  0.11541692   1.82777013   -0.77758805
  O -0.10561006  -0.47346262    0.00000000
  H -0.09896558  -1.45781563    0.00000000
  H  0.84226145  -1.68923759    0.00000000
end

geometry
  Be 0 0 0
  Be 0 0 5
  Be 0 0 10
  Be 0 0 15
  Be 0 0 20
  Be 0 0 25
  Be 0 0 30
end

geometry
  be 0 0 0
end


# water*5
geometry
  units angstrom
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
end



# D6h benzene at 6-31g* SCF =m
geometry
  C  0.00000000    2.61951159     0.00000000
  C  0.00000000   -2.61951159     0.00000000
  C  2.26854281    1.30974042     0.00000000
  C -2.26854281    1.30974042     0.00000000
  C  2.26854281   -1.30974042     0.00000000
  C -2.26854281   -1.30974042     0.00000000
  H  0.00000000    4.65209154     0.00000000
  H  0.00000000   -4.65209154     0.00000000
  H  4.02886772    2.32598919     0.00000000
  H -4.02886772    2.32598919     0.00000000
  H  4.02886772   -2.32598919     0.00000000
  H -4.02886772   -2.32598919     0.00000000
end




# Lithium atom
geometry
  Li 0 0 0
end



geometry
  be 0 0 0
end





# water*9
geometry
  units angstrom
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   -2.809 -1.320 -1.524
  H   -2.687 -1.139 -2.500
  H   -2.625 -0.486 -1.004
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   -1.399 0.623 3.523
  H   -2.161 0.094 3.147
  H   -1.634 1.595 3.518
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.418 -3.313 -0.230
  H   -1.206 -3.365 0.746
  H   -1.779 -2.405 -0.444
  O   -3.219 1.186 -0.253
  H   -4.033 1.733 -0.448
  H   -3.341 0.705 0.616
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
end



# water*17
geometry
  units angstrom
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   -2.809 -1.320 -1.524
  H   -2.687 -1.139 -2.500
  H   -2.625 -0.486 -1.004
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   -1.562 1.556 -3.743
  H   -0.872 2.240 -3.503
  H   -2.461 1.867 -3.431
  O   -1.399 0.623 3.523
  H   -2.161 0.094 3.147
  H   -1.634 1.595 3.518
  O   3.544 0.925 -1.230
  H   4.454 0.792 -1.623
  H   3.590 0.812 -0.237
  O   2.718 4.262 0.458
  H   3.685 4.442 0.273
  H   2.550 3.276 0.419
  O   4.068 1.601 1.434
  H   5.026 1.810 1.239
  H   3.871 1.805 2.394
  O   -0.077 3.440 -2.750
  H   0.503 2.709 -2.390
  H   -0.034 4.231 -2.140
  O   -3.562 -0.141 2.104
  H   -3.670 -1.112 1.889
  H   -4.304 0.150 2.708
  O   2.865 1.448 -3.822
  H   2.102 0.810 -3.928
  H   3.231 1.378 -2.894
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.418 -3.313 -0.230
  H   -1.206 -3.365 0.746
  H   -1.779 -2.405 -0.444
  O   -0.932 -3.524 2.530
  H   -0.441 -2.916 3.154
  H   -0.772 -4.475 2.796
  O   -3.219 1.186 -0.253
  H   -4.033 1.733 -0.448
  H   -3.341 0.705 0.616
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
end







# water*5
geometry
  units angstrom
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
end



# water*35
geometry
  units angstrom
  O   -2.591 -0.898 -4.405
  H   -1.704 -0.542 -4.109
  H   -2.513 -1.255 -5.336
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   1.451 3.499 2.870
  H   1.210 4.168 3.573
  H   1.914 3.961 2.113
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   3.690 2.403 3.993
  H   4.451 3.015 4.210
  H   2.853 2.938 3.877
  O   5.003 -2.167 2.276
  H   5.065 -1.570 3.076
  H   4.079 -2.121 1.897
  O   2.740 -5.205 -0.011
  H   2.359 -4.286 0.096
  H   2.592 -5.521 -0.948
  O   -2.809 -1.320 -1.524
  H   -2.687 -1.139 -2.500
  H   -2.625 -0.486 -1.004
  O   -4.250 2.926 -3.199
  H   -3.744 3.772 -3.366
  H   -4.529 2.888 -2.239
  O   -5.179 -2.392 -0.345
  H   -4.607 -2.632 0.440
  H   -4.606 -2.005 -1.068
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   -1.562 1.556 -3.743
  H   -0.872 2.240 -3.503
  H   -2.461 1.867 -3.431
  O   2.161 -0.896 4.600
  H   3.160 -0.935 4.567
  H   1.841 -0.115 4.063
  O   -2.020 -5.788 -0.763
  H   -1.639 -4.864 -0.801
  H   -2.820 -5.794 -0.163
  O   -1.399 0.623 3.523
  H   -2.161 0.094 3.147
  H   -1.634 1.595 3.518
  O   3.544 0.925 -1.230
  H   4.454 0.792 -1.623
  H   3.590 0.812 -0.237
  O   -5.557 2.427 -0.659
  H   -6.083 1.596 -0.841
  H   -5.458 2.550 0.328
  O   2.718 4.262 0.458
  H   3.685 4.442 0.273
  H   2.550 3.276 0.419
  O   4.068 1.601 1.434
  H   5.026 1.810 1.239
  H   3.871 1.805 2.394
  O   5.833 -0.679 -0.244
  H   5.908 -1.110 0.656
  H   5.768 -1.386 -0.948
  O   0.185 -2.868 5.188
  H   0.595 -3.776 5.275
  H   0.903 -2.173 5.222
  O   -2.006 5.584 0.364
  H   -1.395 5.940 -0.343
  H   -1.706 4.668 0.634
  O   -0.077 3.440 -2.750
  H   0.503 2.709 -2.390
  H   -0.034 4.231 -2.140
  O   -3.562 -0.141 2.104
  H   -3.670 -1.112 1.889
  H   -4.304 0.150 2.708
  O   2.865 1.448 -3.822
  H   2.102 0.810 -3.928
  H   3.231 1.378 -2.894
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.418 -3.313 -0.230
  H   -1.206 -3.365 0.746
  H   -1.779 -2.405 -0.444
  O   0.536 5.441 -0.945
  H   1.398 5.073 -0.598
  H   0.599 6.437 -1.008
  O   -0.932 -3.524 2.530
  H   -0.441 -2.916 3.154
  H   -0.772 -4.475 2.796
  O   -3.219 1.186 -0.253
  H   -4.033 1.733 -0.448
  H   -3.341 0.705 0.616
  O   -4.111 -2.648 2.417
  H   -3.284 -3.052 2.810
  H   -4.914 -2.999 2.898
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
  O   0.891 -0.095 -4.585
  H   1.370 -0.796 -5.115
  H   0.214 0.358 -5.166
  O   -1.675 3.224 3.349
  H   -1.164 3.751 4.028
  H   -1.596 3.666 2.455
  O   1.262 -3.954 -3.289
  H   0.410 -4.196 -3.754
  H   1.684 -4.780 -2.914
end




geometry
  units angstrom
  h 0 0 0
  h 1 0 0
end



# water*70
geometry
  units angstrom
  O   -2.591 -0.898 -4.405
  H   -1.704 -0.542 -4.109
  H   -2.513 -1.255 -5.336
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   1.451 3.499 2.870
  H   1.210 4.168 3.573
  H   1.914 3.961 2.113
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   -4.066 4.005 3.885
  H   -3.995 4.957 4.183
  H   -3.156 3.656 3.661
  O   3.690 2.403 3.993
  H   4.451 3.015 4.210
  H   2.853 2.938 3.877
  O   -5.022 0.649 -4.243
  H   -4.273 -0.004 -4.353
  H   -4.660 1.516 -3.898
  O   -1.962 -2.092 7.241
  H   -1.271 -2.150 6.519
  H   -2.191 -1.132 7.406
  O   -5.658 0.190 3.826
  H   -6.561 0.552 3.590
  H   -5.729 -0.792 4.003
  O   5.003 -2.167 2.276
  H   5.065 -1.570 3.076
  H   4.079 -2.121 1.897
  O   2.740 -5.205 -0.011
  H   2.359 -4.286 0.096
  H   2.592 -5.521 -0.948
  O   -1.040 -5.189 -4.625
  H   -0.456 -5.402 -5.409
  H   -1.364 -6.038 -4.209
  O   3.101 6.996 1.942
  H   3.131 5.997 1.961
  H   2.165 7.299 1.760
  O   -3.064 -3.450 -4.998
  H   -2.319 -4.108 -4.887
  H   -2.886 -2.645 -4.432
  O   -2.809 -1.320 -1.524
  H   -2.687 -1.139 -2.500
  H   -2.625 -0.486 -1.004
  O   -4.250 2.926 -3.199
  H   -3.744 3.772 -3.366
  H   -4.529 2.888 -2.239
  O   2.088 -2.599 -5.399
  H   1.534 -2.826 -6.201
  H   1.842 -3.205 -4.642
  O   0.089 3.928 -5.479
  H   0.674 4.692 -5.749
  H   0.099 3.835 -4.483
  O   -4.393 1.699 5.817
  H   -4.900 1.329 5.038
  H   -4.513 2.691 5.852
  O   -5.179 -2.392 -0.345
  H   -4.607 -2.632 0.440
  H   -4.606 -2.005 -1.068
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   -0.184 -5.996 3.292
  H   0.634 -5.834 3.843
  H   -0.166 -6.929 2.933
  O   6.744 2.879 -1.799
  H   6.709 2.499 -2.723
  H   7.445 3.592 -1.757
  O   -1.799 -1.423 -6.793
  H   -2.095 -0.572 -7.227
  H   -0.887 -1.667 -7.123
  O   -1.562 1.556 -3.743
  H   -0.872 2.240 -3.503
  H   -2.461 1.867 -3.431
  O   2.161 -0.896 4.600
  H   3.160 -0.935 4.567
  H   1.841 -0.115 4.063
  O   0.107 1.468 -6.868
  H   -0.101 2.302 -6.356
  H   -0.572 1.343 -7.592
  O   0.219 7.296 1.815
  H   -0.497 7.981 1.682
  H   -0.094 6.413 1.464
  O   -6.699 -0.093 -0.118
  H   -7.620 -0.447 0.044
  H   -6.029 -0.693 0.319
  O   -2.020 -5.788 -0.763
  H   -1.639 -4.864 -0.801
  H   -2.820 -5.794 -0.163
  O   -1.399 0.623 3.523
  H   -2.161 0.094 3.147
  H   -1.634 1.595 3.518
  O   3.544 0.925 -1.230
  H   4.454 0.792 -1.623
  H   3.590 0.812 -0.237
  O   -5.557 2.427 -0.659
  H   -6.083 1.596 -0.841
  H   -5.458 2.550 0.328
  O   -5.728 2.979 1.921
  H   -5.008 3.330 2.519
  H   -6.318 2.358 2.438
  O   2.718 4.262 0.458
  H   3.685 4.442 0.273
  H   2.550 3.276 0.419
  O   4.068 1.601 1.434
  H   5.026 1.810 1.239
  H   3.871 1.805 2.394
  O   5.833 -0.679 -0.244
  H   5.908 -1.110 0.656
  H   5.768 -1.386 -0.948
  O   -0.227 4.984 5.241
  H   -0.206 4.365 6.026
  H   -0.565 5.880 5.531
  O   0.185 -2.868 5.188
  H   0.595 -3.776 5.275
  H   0.903 -2.173 5.222
  O   1.567 -0.094 7.082
  H   1.675 -0.270 6.104
  H   1.702 -0.945 7.591
  O   -6.733 -3.792 -2.231
  H   -6.154 -3.985 -3.023
  H   -6.211 -3.273 -1.555
  O   -2.006 5.584 0.364
  H   -1.395 5.940 -0.343
  H   -1.706 4.668 0.634
  O   -3.940 -5.480 1.339
  H   -3.935 -6.239 1.991
  H   -4.884 -5.249 1.103
  O   -0.077 3.440 -2.750
  H   0.503 2.709 -2.390
  H   -0.034 4.231 -2.140
  O   -3.562 -0.141 2.104
  H   -3.670 -1.112 1.889
  H   -4.304 0.150 2.708
  O   2.145 -6.344 -2.231
  H   3.120 -6.559 -2.291
  H   1.719 -6.921 -1.534
  O   2.865 1.448 -3.822
  H   2.102 0.810 -3.928
  H   3.231 1.378 -2.894
  O   -2.134 0.325 6.016
  H   -2.949 0.903 5.987
  H   -1.804 0.168 5.085
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.418 -3.313 -0.230
  H   -1.206 -3.365 0.746
  H   -1.779 -2.405 -0.444
  O   -3.083 5.492 -3.884
  H   -2.244 6.034 -3.822
  H   -3.646 5.655 -3.073
  O   0.536 5.441 -0.945
  H   1.398 5.073 -0.598
  H   0.599 6.437 -1.008
  O   -0.932 -3.524 2.530
  H   -0.441 -2.916 3.154
  H   -0.772 -4.475 2.796
  O   -3.219 1.186 -0.253
  H   -4.033 1.733 -0.448
  H   -3.341 0.705 0.616
  O   5.087 -4.778 1.625
  H   5.098 -3.800 1.833
  H   4.441 -4.954 0.882
  O   4.558 2.619 -5.781
  H   3.910 2.456 -5.038
  H   4.121 2.410 -6.657
  O   -1.128 -7.398 -2.954
  H   -1.640 -8.210 -2.673
  H   -1.178 -6.707 -2.233
  O   -4.227 5.725 -1.282
  H   -5.034 5.348 -0.826
  H   -3.445 5.688 -0.661
  O   4.106 -0.877 -4.871
  H   3.327 -1.490 -4.999
  H   3.782 0.067 -4.813
  O   -4.111 -2.648 2.417
  H   -3.284 -3.052 2.810
  H   -4.914 -2.999 2.898
  O   6.723 1.948 0.853
  H   6.382 1.169 0.328
  H   7.362 2.475 0.292
  O   -0.571 1.311 8.043
  H   0.313 0.914 8.291
  H   -0.891 0.901 7.188
  O   4.912 -0.265 4.360
  H   4.609 0.665 4.149
  H   5.640 -0.230 5.046
  O   5.352 4.701 -0.048
  H   5.850 4.342 0.742
  H   5.660 4.234 -0.877
  O   7.940 0.152 -2.111
  H   7.570 0.886 -2.681
  H   7.221 -0.517 -1.921
  O   5.888 -1.800 -2.940
  H   5.229 -1.345 -3.540
  H   5.794 -2.791 -3.031
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
  O   0.891 -0.095 -4.585
  H   1.370 -0.796 -5.115
  H   0.214 0.358 -5.166
  O   -1.675 3.224 3.349
  H   -1.164 3.751 4.028
  H   -1.596 3.666 2.455
  O   1.262 -3.954 -3.289
  H   0.410 -4.196 -3.754
  H   1.684 -4.780 -2.914
end

# water*144
geometry
  units angstrom
  O   -9.359 -1.472 -0.457
  H   -9.366 -2.333 -0.966
  H   -9.901 -0.789 -0.947
  O   2.377 7.497 -3.832
  H   2.957 6.974 -4.457
  H   2.434 8.470 -4.059
  O   -2.591 -0.898 -4.405
  H   -1.704 -0.542 -4.109
  H   -2.513 -1.255 -5.336
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   1.451 3.499 2.870
  H   1.210 4.168 3.573
  H   1.914 3.961 2.113
  O   -4.756 0.823 8.564
  H   -5.126 -0.107 8.583
  H   -4.725 1.150 7.619
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   6.787 4.926 2.613
  H   7.726 5.043 2.289
  H   6.421 5.811 2.902
  O   -4.066 4.005 3.885
  H   -3.995 4.957 4.183
  H   -3.156 3.656 3.661
  O   3.690 2.403 3.993
  H   4.451 3.015 4.210
  H   2.853 2.938 3.877
  O   -5.022 0.649 -4.243
  H   -4.273 -0.004 -4.353
  H   -4.660 1.516 -3.898
  O   -1.900 3.708 -7.094
  H   -2.721 4.275 -7.030
  H   -1.341 3.837 -6.275
  O   -1.962 -2.092 7.241
  H   -1.271 -2.150 6.519
  H   -2.191 -1.132 7.406
  O   -5.658 0.190 3.826
  H   -6.561 0.552 3.590
  H   -5.729 -0.792 4.003
  O   5.003 -2.167 2.276
  H   5.065 -1.570 3.076
  H   4.079 -2.121 1.897
  O   0.971 8.024 -1.417
  H   1.694 7.819 -2.078
  H   1.200 8.863 -0.923
  O   2.740 -5.205 -0.011
  H   2.359 -4.286 0.096
  H   2.592 -5.521 -0.948
  O   7.721 2.515 5.255
  H   7.920 1.866 5.989
  H   6.971 3.115 5.534
  O   5.750 7.146 3.481
  H   4.788 7.294 3.250
  H   6.087 7.920 4.018
  O   -8.152 4.383 -2.618
  H   -7.819 3.556 -3.071
  H   -7.829 5.189 -3.114
  O   5.092 -0.656 -8.134
  H   5.524 0.080 -8.655
  H   4.118 -0.456 -8.019
  O   1.593 -8.076 -0.089
  H   1.175 -8.479 0.726
  H   2.497 -7.716 0.143
  O   -1.040 -5.189 -4.625
  H   -0.456 -5.402 -5.409
  H   -1.364 -6.038 -4.209
  O   3.101 6.996 1.942
  H   3.131 5.997 1.961
  H   2.165 7.299 1.760
  O   8.020 0.899 2.975
  H   7.650 1.251 2.115
  H   7.768 1.513 3.723
  O   -3.064 -3.450 -4.998
  H   -2.319 -4.108 -4.887
  H   -2.886 -2.645 -4.432
  O   5.551 4.270 5.300
  H   4.695 4.701 5.588
  H   5.896 4.729 4.481
  O   -4.485 8.675 2.394
  H   -3.636 8.610 1.870
  H   -5.215 8.193 1.908
  O   -2.809 -1.320 -1.524
  H   -2.687 -1.139 -2.500
  H   -2.625 -0.486 -1.004
  O   -4.250 2.926 -3.199
  H   -3.744 3.772 -3.366
  H   -4.529 2.888 -2.239
  O   2.088 -2.599 -5.399
  H   1.534 -2.826 -6.201
  H   1.842 -3.205 -4.642
  O   4.846 -1.699 7.968
  H   4.949 -1.460 8.933
  H   5.593 -1.292 7.442
  O   -7.933 1.521 3.421
  H   -8.812 1.071 3.261
  H   -8.050 2.249 4.097
  O   1.258 8.356 4.085
  H   0.797 7.935 3.303
  H   1.890 9.061 3.760
  O   0.089 3.928 -5.479
  H   0.674 4.692 -5.749
  H   0.099 3.835 -4.483
  O   -4.393 1.699 5.817
  H   -4.900 1.329 5.038
  H   -4.513 2.691 5.852
  O   -5.179 -2.392 -0.345
  H   -4.607 -2.632 0.440
  H   -4.606 -2.005 -1.068
  O   5.067 7.316 0.249
  H   5.259 6.361 0.022
  H   4.222 7.368 0.782
  O   0.595 4.467 -8.345
  H   -0.284 4.068 -8.085
  H   0.944 5.026 -7.592
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   -0.184 -5.996 3.292
  H   0.634 -5.834 3.843
  H   -0.166 -6.929 2.933
  O   4.204 -4.197 -5.876
  H   3.601 -3.415 -5.719
  H   4.933 -4.199 -5.192
  O   -0.816 -5.669 8.301
  H   -1.275 -5.111 8.993
  H   -1.369 -5.689 7.468
  O   6.744 2.879 -1.799
  H   6.709 2.499 -2.723
  H   7.445 3.592 -1.757
  O   -1.799 -1.423 -6.793
  H   -2.095 -0.572 -7.227
  H   -0.887 -1.667 -7.123
  O   -1.562 1.556 -3.743
  H   -0.872 2.240 -3.503
  H   -2.461 1.867 -3.431
  O   0.893 -5.948 -6.780
  H   1.779 -6.403 -6.692
  H   0.268 -6.533 -7.297
  O   8.209 -5.281 0.671
  H   8.107 -4.554 -0.008
  H   8.981 -5.865 0.421
  O   2.161 -0.896 4.600
  H   3.160 -0.935 4.567
  H   1.841 -0.115 4.063
  O   0.107 1.468 -6.868
  H   -0.101 2.302 -6.356
  H   -0.572 1.343 -7.592
  O   0.219 7.296 1.815
  H   -0.497 7.981 1.682
  H   -0.094 6.413 1.464
  O   -6.810 4.999 -0.222
  H   -6.547 4.090 0.102
  H   -7.216 4.924 -1.133
  O   -2.260 8.292 0.709
  H   -2.309 8.665 -0.217
  H   -2.399 7.302 0.677
  O   -6.220 -4.150 6.077
  H   -5.228 -4.025 6.098
  H   -6.567 -4.220 7.012
  O   -6.699 -0.093 -0.118
  H   -7.620 -0.447 0.044
  H   -6.029 -0.693 0.319
  O   -2.020 -5.788 -0.763
  H   -1.639 -4.864 -0.801
  H   -2.820 -5.794 -0.163
  O   -1.399 0.623 3.523
  H   -2.161 0.094 3.147
  H   -1.634 1.595 3.518
  O   3.139 -8.517 3.576
  H   2.717 -7.695 3.958
  H   3.625 -8.283 2.734
  O   3.544 0.925 -1.230
  H   4.454 0.792 -1.623
  H   3.590 0.812 -0.237
  O   -5.557 2.427 -0.659
  H   -6.083 1.596 -0.841
  H   -5.458 2.550 0.328
  O   -5.728 2.979 1.921
  H   -5.008 3.330 2.519
  H   -6.318 2.358 2.438
  O   -6.553 -4.656 0.861
  H   -7.471 -4.671 1.257
  H   -6.309 -3.717 0.618
  O   2.752 4.918 7.960
  H   3.595 4.382 7.904
  H   2.313 4.755 8.844
  O   2.718 4.262 0.458
  H   3.685 4.442 0.273
  H   2.550 3.276 0.419
  O   6.373 -5.511 3.795
  H   5.969 -5.397 2.887
  H   7.282 -5.093 3.810
  O   4.068 1.601 1.434
  H   5.026 1.810 1.239
  H   3.871 1.805 2.394
  O   5.833 -0.679 -0.244
  H   5.908 -1.110 0.656
  H   5.768 -1.386 -0.948
  O   -0.227 4.984 5.241
  H   -0.206 4.365 6.026
  H   -0.565 5.880 5.531
  O   0.185 -2.868 5.188
  H   0.595 -3.776 5.275
  H   0.903 -2.173 5.222
  O   1.482 -5.346 5.311
  H   1.044 -5.849 6.056
  H   2.463 -5.273 5.489
  O   -6.982 -6.493 -1.881
  H   -6.853 -5.502 -1.837
  H   -7.396 -6.813 -1.028
  O   1.567 -0.094 7.082
  H   1.675 -0.270 6.104
  H   1.702 -0.945 7.591
  O   -6.733 -3.792 -2.231
  H   -6.154 -3.985 -3.023
  H   -6.211 -3.273 -1.555
  O   -2.241 1.065 -8.099
  H   -2.838 1.811 -7.804
  H   -1.927 1.238 -9.033
  O   1.184 -8.406 -4.271
  H   0.289 -8.227 -3.862
  H   1.816 -7.671 -4.024
  O   -1.759 -5.986 5.639
  H   -1.238 -5.812 4.803
  H   -2.042 -6.945 5.662
  O   -2.006 5.584 0.364
  H   -1.395 5.940 -0.343
  H   -1.706 4.668 0.634
  O   -4.223 -3.032 -7.462
  H   -4.510 -2.086 -7.314
  H   -3.597 -3.309 -6.734
  O   -0.809 -7.960 1.390
  H   -1.522 -8.595 1.092
  H   -0.870 -7.116 0.857
  O   5.950 -4.502 -3.135
  H   6.883 -4.774 -2.897
  H   5.299 -5.061 -2.622
  O   -3.940 -5.480 1.339
  H   -3.935 -6.239 1.991
  H   -4.884 -5.249 1.103
  O   1.479 6.047 -6.364
  H   0.992 6.875 -6.088
  H   2.446 6.260 -6.505
  O   -5.989 7.555 0.510
  H   -6.325 6.623 0.371
  H   -6.104 8.080 -0.333
  O   -0.077 3.440 -2.750
  H   0.503 2.709 -2.390
  H   -0.034 4.231 -2.140
  O   -3.562 -0.141 2.104
  H   -3.670 -1.112 1.889
  H   -4.304 0.150 2.708
  O   2.145 -6.344 -2.231
  H   3.120 -6.559 -2.291
  H   1.719 -6.921 -1.534
  O   3.486 -6.707 -6.725
  H   3.931 -7.296 -6.051
  H   3.591 -5.750 -6.453
  O   3.117 5.630 4.947
  H   2.437 5.438 5.655
  H   2.900 6.500 4.504
  O   2.865 1.448 -3.822
  H   2.102 0.810 -3.928
  H   3.231 1.378 -2.894
  O   -2.134 0.325 6.016
  H   -2.949 0.903 5.987
  H   -1.804 0.168 5.085
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.418 -3.313 -0.230
  H   -1.206 -3.365 0.746
  H   -1.779 -2.405 -0.444
  O   2.245 -0.070 -7.994
  H   2.050 -0.872 -8.559
  H   1.385 0.356 -7.712
  O   -3.771 6.541 4.451
  H   -3.120 6.986 5.066
  H   -4.025 7.173 3.719
  O   -3.083 5.492 -3.884
  H   -2.244 6.034 -3.822
  H   -3.646 5.655 -3.073
  O   6.549 -1.629 -6.134
  H   6.179 -1.178 -6.947
  H   5.996 -1.385 -5.337
  O   -6.423 -2.669 3.744
  H   -7.133 -2.666 3.040
  H   -6.827 -2.922 4.624
  O   5.518 5.429 -5.599
  H   5.103 4.520 -5.550
  H   6.371 5.378 -6.119
  O   0.536 5.441 -0.945
  H   1.398 5.073 -0.598
  H   0.599 6.437 -1.008
  O   -0.412 4.121 7.686
  H   -0.671 3.161 7.796
  H   0.304 4.351 8.345
  O   -0.932 -3.524 2.530
  H   -0.441 -2.916 3.154
  H   -0.772 -4.475 2.796
  O   -3.219 1.186 -0.253
  H   -4.033 1.733 -0.448
  H   -3.341 0.705 0.616
  O   5.087 -4.778 1.625
  H   5.098 -3.800 1.833
  H   4.441 -4.954 0.882
  O   9.306 -1.472 -0.457
  H   9.298 -2.333 -0.966
  H   8.763 -0.789 -0.947
  O   4.558 2.619 -5.781
  H   3.910 2.456 -5.038
  H   4.121 2.410 -6.657
  O   -1.128 -7.398 -2.954
  H   -1.640 -8.210 -2.673
  H   -1.178 -6.707 -2.233
  O   -4.850 6.232 -5.686
  H   -4.011 6.277 -5.143
  H   -4.619 6.249 -6.659
  O   2.889 2.658 -8.186
  H   2.770 1.706 -8.467
  H   1.994 3.097 -8.110
  O   6.997 -0.718 6.306
  H   7.672 -0.198 5.782
  H   7.437 -1.517 6.715
  O   -7.918 1.301 -3.143
  H   -6.959 1.023 -3.197
  H   -8.435 0.620 -2.624
  O   3.500 -3.912 7.720
  H   4.049 -3.076 7.711
  H   3.854 -4.550 7.036
  O   7.958 -1.838 3.365
  H   7.996 -0.854 3.190
  H   7.035 -2.174 3.179
  O   -4.191 -7.483 3.353
  H   -3.364 -7.577 3.908
  H   -4.449 -8.377 2.987
  O   -4.227 5.725 -1.282
  H   -5.034 5.348 -0.826
  H   -3.445 5.688 -0.661
  O   4.106 -0.877 -4.871
  H   3.327 -1.490 -4.999
  H   3.782 0.067 -4.813
  O   6.833 1.952 -4.327
  H   6.068 2.142 -4.943
  H   7.682 1.906 -4.855
  O   -4.111 -2.648 2.417
  H   -3.284 -3.052 2.810
  H   -4.914 -2.999 2.898
  O   -6.546 -6.100 4.045
  H   -6.395 -5.153 4.329
  H   -5.665 -6.541 3.872
  O   -7.147 -2.401 -6.115
  H   -6.641 -3.072 -5.572
  H   -8.083 -2.330 -5.769
  O   6.723 1.948 0.853
  H   6.382 1.169 0.328
  H   7.362 2.475 0.292
  O   -0.571 1.311 8.043
  H   0.313 0.914 8.291
  H   -0.891 0.901 7.188
  O   -8.493 -2.561 1.927
  H   -9.246 -2.330 2.543
  H   -8.752 -2.340 0.986
  O   4.912 -0.265 4.360
  H   4.609 0.665 4.149
  H   5.640 -0.230 5.046
  O   5.352 4.701 -0.048
  H   5.850 4.342 0.742
  H   5.660 4.234 -0.877
  O   7.940 0.152 -2.111
  H   7.570 0.886 -2.681
  H   7.221 -0.517 -1.921
  O   5.888 -1.800 -2.940
  H   5.229 -1.345 -3.540
  H   5.794 -2.791 -3.031
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
  O   -1.040 7.276 -4.144
  H   -0.192 7.211 -3.617
  H   -0.851 7.711 -5.025
  O   -3.497 -4.223 6.794
  H   -2.862 -3.458 6.906
  H   -3.107 -4.889 6.157
  O   8.413 4.473 -0.589
  H   8.692 4.954 0.242
  H   9.168 4.474 -1.245
  O   0.891 -0.095 -4.585
  H   1.370 -0.796 -5.115
  H   0.214 0.358 -5.166
  O   -7.160 5.526 3.647
  H   -7.450 6.336 4.157
  H   -6.268 5.696 3.229
  O   4.118 8.839 -1.791
  H   4.506 8.434 -0.963
  H   4.100 8.155 -2.520
  O   -1.675 3.224 3.349
  H   -1.164 3.751 4.028
  H   -1.596 3.666 2.455
  O   4.080 -7.695 1.256
  H   4.959 -8.005 0.894
  H   4.099 -6.702 1.373
  O   0.180 -3.354 -7.226
  H   -0.436 -3.427 -8.011
  H   0.492 -4.267 -6.963
  O   4.731 -7.308 -1.953
  H   4.528 -8.286 -2.008
  H   5.347 -7.138 -1.183
  O   4.713 -5.705 5.949
  H   5.264 -5.537 5.132
  H   5.295 -6.077 6.673
  O   -1.868 -3.701 -8.968
  H   -2.407 -3.382 -8.188
  H   -2.050 -3.118 -9.760
  O   1.262 -3.954 -3.289
  H   0.410 -4.196 -3.754
  H   1.684 -4.780 -2.914
  O   -6.482 1.649 -6.374
  H   -5.847 1.368 -5.654
  H   -7.076 2.376 -6.030
  O   -2.746 9.171 -2.040
  H   -3.551 9.761 -2.100
  H   -2.785 8.479 -2.762
  O   1.522 -2.362 9.024
  H   0.867 -2.777 9.656
  H   2.059 -3.080 8.580
  O   -5.387 -4.448 -4.788
  H   -5.604 -5.131 -5.485
  H   -4.530 -3.989 -5.025
end

# water*213
geometry
  units angstrom
  O   -9.564 5.657 1.611
  H   -8.967 5.042 2.126
  H   -9.118 6.546 1.508
  O   7.655 -9.405 -6.932
  H   7.028 -9.701 -7.653
  H   7.671 -8.406 -6.893
  O   2.377 7.497 -3.832
  H   2.957 6.974 -4.457
  H   2.434 8.470 -4.059
  O   -8.388 8.317 1.547
  H   -7.546 8.010 1.104
  H   -8.191 9.109 2.125
  O   8.817 1.831 7.613
  H   9.333 1.039 7.287
  H   9.315 2.669 7.389
  O   4.829 -4.894 -8.756
  H   4.134 -4.580 -9.403
  H   4.477 -4.815 -7.824
  O   -2.591 -0.898 -4.405
  H   -1.704 -0.542 -4.109
  H   -2.513 -1.255 -5.336
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   1.451 3.499 2.870
  H   1.210 4.168 3.573
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end
