Water, aug-cc-pVDZ/MP2 3 4 0 1 1 1.00 16O 0 0 .00000 .00000 .01125 0 0 .0000 1H 0 0 .00000 -.75940 -.58558 0 0 .0000 1H 0 0 .00000 .75940 -.58558 0 0 .0000 8.369849 .692610 -.146771 .252845 1 1 2 0 0 1 0 0 0 0 0 1 1 3 0 0 1 0 0 0 0 0 2 2 1 3 0 2 0 0 0 0 0 1 1 2 0 0 3 1 1 3 0 0 - 1 1 2 0 0 4 2 2 1 3 0 - 1 1 3 0 0 4 2 2 1 3 0 - 0 END OF DATA END OF DATA