Illustrative water geometry for format conversion,not optimized spectroscopic data
   1.0000000000000000
    17.1971872000000019     0.0000000000000000     0.0000000000000000
     0.0000000000000000    17.1971872000000019     0.0000000000000000
     0.0000000000000000     0.0000000000000000    17.1971872000000019
    O    H
    1    2
Direct
     0.4791473805669801     0.4730587569576495     0.5000000000000000
     0.5348076457526728     0.4730587569576495     0.5000000000000000
     0.4651923542473271     0.5269412430423506     0.5000000000000000
