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$coord
-0.0628105814646041 1.5106362358043985 -0.9593088794531854 C
-2.354869332377782 -0.24233431658486576 -1.3074900119451132 C
2.4299711428840998 0.018104543443717005 -1.2271554116584233 C
-0.17346980699296408 2.6334405941926238 1.4563503392828372 O
2.7076858487270274 -1.7743614720505023 0.727934352109162 O
-2.5831009424410443 -1.8740730305531696 0.776468593724522 O
-1.0220659280002173 -2.833375665595346 0.8935960853289404 H
-1.236651719319967 1.549002567896241 2.4847329669303573 H
2.7899396108361136 -0.8436034082699551 2.297214936487658 H
-0.09241995765100812 3.021303663428224 -2.3740026451808425 H
-4.093335898682154 0.8723742929433964 -1.356439778635186 H
-2.181365961959104 -1.2936439039641534 -3.086451105730872 H
4.021166508863483 1.3455055250745043 -1.2203750654385679 H
2.4442592198223094 -1.0354760430938268 -3.000306323641176 H
$end
Describe the bug
xtb doesn't read the xcontrol file correctly for long temperature ranges.
To Reproduce
xtb
6.7+rrho-xcontrol-inp
)Expected behaviour
Use all temperatures in the range correctly, select G(T) temperature correctly.
Additional context
rrho-xcontrol-inp:
xtb_rrho.coord:
Call:
xtb xtb_rrho.coord --gfn2 --bhess vtight --chrg 0 --enso --norestart -I rrho-xcontrol-inp --parallel 4 --alpb acetonitrile --verbose
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