Ground-state geometric derivatives

Our example is H2O:

$COMPASS
Title
 h2o
Basis
 6-31G
Geometry
O .0000000000 -.2249058930 .0000000000
H 1.4523499293 .8996235720 .0000000000
H -1.4523499293 .8996235720 .0000000000
End geometry
units
bohr
skeleton
$END

$xuanyuan
direct
schwarz
$end

$scf
RKS
DFT
BHHLYP
charge
0 
spin
1
THRESHCONV
1.d-12 1.d-12
guess
hcore
grid
medium
$end

Ground-state gradients

Input:

$resp
GEOM
norder
1
method
1
$end

Ground-state hessians

Not implemented yet.