|
SHIFT=10 RELSCF=0.01 ITRY=400 GEO-OK PM7 Strontium di-hydroxide H=-142.4 HR=JANAF86 Sr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 O 1.87398409 +1 0.0000000 +0 0.0000000 +0 1 0 0 XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 1 2 0 H 0.87407195 +1 179.8767233 +1 0.0000000 +0 2 1 3 O 1.87398474 +1 179.9233831 +1 -94.5485074 +1 1 2 3 H 0.87407272 +1 179.7673082 +1 -41.5361026 +1 5 1 3