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xtbopt.log
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35 lines (35 loc) · 2.08 KB
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energy: -5.065772968305 gnorm: 0.097095590213 xtb: 6.7.1 (edcfbbe)
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3
energy: -5.070023213786 gnorm: 0.022317799600 xtb: 6.7.1 (edcfbbe)
O 0.00000000301564 -0.00000000000000 -0.01922286138031
H 0.78475583897857 -0.00000000000000 0.51389542968758
H -0.78475584199421 0.00000000000000 0.51389543169274
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energy: -5.070373008455 gnorm: 0.008493648831 xtb: 6.7.1 (edcfbbe)
O 0.00000000076101 -0.00000000000000 -0.02937624215155
H 0.78466115149990 -0.00000000000000 0.51897212082277
H -0.78466115226091 0.00000000000000 0.51897212132878
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energy: -5.070504293619 gnorm: 0.004188858641 xtb: 6.7.1 (edcfbbe)
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H 0.77960223642138 -0.00000000000000 0.52368975082235
H -0.77960223567923 0.00000000000000 0.52368975032887
3
energy: -5.070536620207 gnorm: 0.002810854477 xtb: 6.7.1 (edcfbbe)
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H 0.77501757878793 -0.00000000000000 0.52556538025305
H -0.77501757804577 0.00000000000000 0.52556537975958
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energy: -5.070544214990 gnorm: 0.000617648034 xtb: 6.7.1 (edcfbbe)
O -0.00000000036648 -0.00000000000000 -0.04343067382655
H 0.77236266277229 -0.00000000000000 0.52599933703511
H -0.77236266240582 0.00000000000000 0.52599933679144
3
energy: -5.070544409098 gnorm: 0.000246252638 xtb: 6.7.1 (edcfbbe)
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H 0.77206708812679 -0.00000000000000 0.52584233817179
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