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c h li 22 10 1 25 4 16 15 2 9 def2-mSVP def2-mSVP def2-mSVP [4s2p1d|8s4p1d] [2s|4s] [3s2p|7s3p] c1 c1(z) c1 c1(z) ChemShell job 271.17639999999983 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