Illustrative water geometry for format conversion,not optimized spectroscopic data
   1.0000000000000000
    16.1971872000000019     0.0000000000000000     0.0000000000000000
     0.0000000000000000    15.9266272000000004     0.0000000000000000
     0.0000000000000000     0.0000000000000000    15.0000000000000000
    O    H
    1    2
Direct
     0.4778599583018958     0.4709094967702891     0.5000000000000000
     0.5369566389897623     0.4709094967702891     0.5000000000000000
     0.4630433610102376     0.5290905032297107     0.5000000000000000
