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14 lines
564 B
14 lines
564 B
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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