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15 lines
564 B
15 lines
564 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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6 C 1.0220 0.0700 0.0680
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8 O 0.4170 0.9650 -0.4760
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7 N 0.3980 -0.9670 0.6980
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7 N1 2.3850 0.0130 0.1020
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1 H -0.6050 -0.9760 0.7030
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1 H1 0.8930 -1.7120 1.1500
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1 H2 2.8960 0.7510 -0.3460
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1 H3 2.8920 -0.7260 0.5510
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