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<nowiki>#</nowiki>hf/sto-3g opt=(MaxCycle=50) <br>
<br>
water dimer<br>
<br>
0 1 <br>
o    -1.239   1.280  -1.347 <br>
h    -1.447   1.512  -0.417 <br>
h    -0.355   1.683  -1.476 <br>
o    -1.313  -1.454  -1.717 <br>
h    -0.571  -1.743  -1.147 <br>
h    -1.291  -0.479  -1.597 <br>

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