casguess                c0.casscf
gpus                    2
prmtop                  GYC-A_spcfw_sphere.prmtop
coordinates             I90.rst7
qmindices               qmindices.dat

method                  hf
basis                   6-31g*
run                     minimize
threall                 1e-14
convthre                1e-07
precision               double
charge                  -1
spinmult                1
scrdir                  scr_no_frozen_water

dftd                    d3
fon                     yes 
fon_anneal              no 
fon_target              0.3 
fon_temperature         0.3 
 
casscf                  yes
alphacas                yes
alpha                   0.67
castarget               1
castargetmult           1
cassinglets             3
closed                  55
active                  3
cascharges              yes

casscftrustmaxiter      0
casscfmaxiter           100
cpsacasscfmaxiter       30
casscfmicroconvthre     1e-2
casscfmacroconvthre     1e-2
casscfconvthre          1e-6
cpsacasscfconvthre      1e-4

nstep                   2000
new_minimizer		no
min_coordinates		hdlc
end

! constraints are 1-based
$constraints
dihedral 7 11 12 14
dihedral 11 12 14 15
$end