gdirect

symmetry,nosym;orient,noorient
geomtyp=xyz
geometry={
    9
 LT-DF-LADC(2)/VDZ  ENERGY=-229.10653979
 O         -0.0000062486       -0.0000065785        1.2331453991
 C          0.0000007085        1.1001666455        0.3518531051
 C          0.0000002920       -1.1001660024        0.3518586696
 C          0.0000005221        0.6897358937       -1.0455513814
 C          0.0000004969       -0.6897259164       -1.0455415044
 H          0.0000031105        2.0807568760        0.8285887994
 H          0.0000028671       -2.0807617661        0.8285838246
 H         -0.0000012205        1.3757137803       -1.8930137858
 H         -0.0000005280       -1.3757129320       -1.8929981261
}

basis={
default,vdz
set,mp2fit
default,vdz/mp2fit
set,ccsdfit
default,vdz/mp2fit
set,jkfit
default,vtz/jkfit
}

df-hf,basis=jkfit;accu,16

{lt-df-ladc(2);dfit,basis_mp2=mp2fit,basis_ccsd=mp2fit,cfit_d3ext=2,cfit_d4ext=1,basis_exch=jkfit,LOCFIT=0,ROBUST_4EXT=0,INVERT_CCSD=0
grad
laplace,npoints=3,fulld=2
save,6000.2
start,6000.2
local,ORBREL=1,weakp=0,distp=0,veryd=10,savdom=6350.2,restdom=6350.2

eom,-3.1,singlet=1,triplet=0,graddiis=0,eweakpair=5,precond=0,hdiag=1,hscal=1.d0,exfile=6100.2,follow=0,maxexc=1.99,allstrong=2,doccs=1,domcha=0.5,intfrac=0.8,realfrac=0.98,FULLFRAC=0.95,adjv=1,INTEXC=0.999,THRDDINT=1.d-10,matdom=5,N_EQBUCK=100,save=6150.2,thrlcd=1.d-7,graddiis=0,start=6150.2,gsonly=0,gradstate=2.1,ONLYTOTZLM=1,savdom=6250.2,restdom=6250.2
eomprint,loceom=-1
eompar,eoml=1,maxdav=30
}

{optg,gradient=1.d-3,energy=1.d-6,space=3n;coord,cart}

e_opt=energy
omega_opt=OMEGAF_S

E_OLD     =      -229.32699483 AU
OMEGA_OLD  = [       5.99984302     6.26148068] EV

show,e_opt,e_old
show,omega_opt,omega_old

de=e_old-e_opt
domeg=max(abs(omega_opt-omega_old))

if((de.gt.1.d-7).or.(domeg.gt.1.d-4)) then
table,e_old,e_opt,de
table,omega_old,omega_opt,domeg
save,test.log
title,Results for job furan_opt_ltdflucc2lr.test
title,ERRORS DETECTED. Max error for ground state energy=$de, for excitation energy=$domeg
else
table,e_opt,omega_opt
save,test.log
title,Results for job furan_opt_ltdflucc2lr.test
title,No errors detected, Max error for ground state energy=$de, for excitation energy=$domeg
endif