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11 lines
348 B
11 lines
348 B
2 years ago
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Run semi-empirical minimization
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&qmmm
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qm_theory='AM1', grms_tol=0.0005,
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scfconv=1.d-10, ndiis_attempts=700, qmcharge=0,
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/
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7 N -3.9260 2.0200 -0.0150
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1 H -2.8830 2.0330 0.0010
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1 H1 -4.2640 3.0010 -0.1320
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1 H2 -4.2640 1.6640 0.9050
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