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34 lines
938 B
Text
34 lines
938 B
Text
echo
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start
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title "naphthalene in ma-SVP basis set"
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geometry# units au
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C 2.4044 0.7559 0.0000
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C 2.4328 -0.6584 0.0000
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C 1.2672 -1.3753 0.0000
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C 0.0142 -0.7050 0.0000
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C -0.0142 0.7048 0.0000
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C 1.2108 1.4252 0.0000
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C -1.2672 1.3754 0.0000
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C -2.4328 0.6585 0.0000
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C -2.4043 -0.7558 0.0000
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C -1.2108 -1.4254 0.0000
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H 3.3509 1.3062 0.0000
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H 3.4006 -1.1703 0.0000
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H 1.2810 -2.4710 0.0000
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H 1.1803 2.5206 0.0000
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H -1.2808 2.4710 0.0000
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H -3.4008 1.1701 0.0000
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H -3.3508 -1.3060 0.0000
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H -1.1805 -2.5207 0.0000
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end
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basis "ao basis" spherical
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* library ma-svp
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end
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dft
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xc M06-2X
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end
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task dft optimize
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