cli4.params

JOBSTART
JOBSTART
TASK: PrepareInputORCA
InputGeometriesFile: STRINGFROMCLI.sdf
JOBDETAILS: $START$DIR_! $MT_model=XTB2
$DIR_! $MT_calculation=NumFreq
$DIR_* $MT_charge=0
$DIR_* $MT_spin_multiplicity=1
$DIR_* $MT_coordtype=xyzfile
$DIR_* $MT_filename=$START$ACCTASK: getPathname
SUFFIX: .xyz
$END
----NEW-STEP----
$DIR_! $MT_model=XTB2
$DIR_! $MT_calculation=Opt
$DIR_geom $DIR_constraints $DATA_constraints=$START$ACCTASK: GenerateConstraints
VALUEDKEYWORDS: value
SMARTS:$START[#8]
[$([#6](~[#1])(~[#1])~[#1])]
[#6] [#8] [#6] onlybonded
$END
AtomIDS:$START 1
2 3 value:1.234
2 3 4 value:126.0
2 3 4 5 value:-0.123
12$END
$END
$DIR_geom $DIR_InHess $MT_hessSource=Read
$DIR_geom $DIR_InHessName $MT_filename=$START$ACCTASK: GETPATHNAME
SUFFIX: .hess
QUOTATION: "
$END
$DIR_* $MT_charge=0
$DIR_* $MT_spin_multiplicity=1
$DIR_* $MT_coordtype=xyzfile
$END
JOBEND
JOBSTART
TASK: AnalyseORCAOutput
JobOutputFile: STRINGFROMCLI.log
ROOTPATHNAMEOUTPUT: STRINGFROMCLI
SAVELASTGEOMETRY: SDF cli4-last.sdf
TEMPLATECONNECTIVITY: STRINGFROMCLI.sdf
JOBEND
JOBEND