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% Emacs should use -*- KeyVal -*- mode
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% this file was automatically generated
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% label: dft set test series
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% molecule specification
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H [ 0.000000000000 0.000000000000 1.649681917200 ]
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C [ 0.000000000000 0.000000000000 0.592724188400 ]
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C [ 0.000000000000 0.000000000000 -0.592724188400 ]
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H [ 0.000000000000 0.000000000000 -1.649681917200 ]
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% basis set specification
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basis<GaussianBasisSet>: (
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% molecular coordinates for optimization
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coor<SymmMolecularCoor>: (
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generator<IntCoorGen>: (
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% method for computing the molecule's energy
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functional<StdDenFunctional>: name = "HFS"
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integrator<RadialAngularIntegrator>: (grid = ultrafine)
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guess_wavefunction<CLHF>: (
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basis<GaussianBasisSet>: (
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% optimizer object for the molecular geometry
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update<BFGSUpdate>: ()
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convergence<MolEnergyConvergence>: (