I’m using psi4 1.3a1.dev4 Git: Rev {master} 6de9c81.
And This is my input file.
----- Input File -------
memory 1500 mb
basis mybas {
assign 6-31+G**
assign Fe lanl2dz
}
set basis mybas
set reference uhf
set print_trajectory_xyz_file True
molecule FeF4{
0 5
Fe -0.74628 0.50044 0.00000
F -0.70302 2.02351 -0.00000
F 0.43456 -0.71111 1.39927
F -2.27462 -0.81968 0.34954
F -0.69905 -0.62140 -1.39568
}
optimize(‘m06-L’,molecule=FeF4)
— InputFile end ----
And This is a part of my output File.
------Part of my output File -------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
S 0.0000173592 -0.0002723159 0.0004517098
F 0.4152969118 1.6560937982 -0.1246442231
F 0.9208699235 -0.3407263986 1.4053833036
F -1.3574562508 -0.9682350431 0.3984537560
F 0.0219741472 -0.3467984272 -1.6791040110
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 5:
FE -0.000088605718 -0.000204947226 0.000247403021
F 0.415190946903 1.656161166817 -0.124848529969
F 0.920763958634 -0.340659029925 1.405178996820
F -1.357562215638 -0.968167674443 0.398249449131
F 0.021868182304 -0.346731058567 -1.679308317855
---- Part of my outputFile end ----
Does this error affect optimizing geometry?
Thank you.