memory,100,m

gdirect
gthresh,energy=1d-10,orbital=1d-8
orient,mass

! HF VDZ optimized geometry of glycine (not the betaine!)

roh=0.951117 Ang
rcoh=1.329162 Ang
rco=1.186198 Ang
rcc=1.511992 Ang
rch=1.091909 Ang
rcn=1.438365 Ang
rhnh=1.006138 Ang

occ=125.2100
hoc=108.1380
oco=122.8284
ccq=119.7250
hch=105.7177
ccn=115.0690
cnq=123.6511
hnh=105.1891

symmetry,nosym;geometry={
          H0
          O0,H0,roh
          C11,O0,rcoh,H0,hoc
          O1,C11,rco,O0,oco,H0,0
          C12,C11,rcc,O1,occ,O0,180
          Q1,C12,1,C11,ccq,O1,180
          H11,C12,rch,Q1,0.5*hch,C11,90
          H12,C12,rch,Q1,-0.5*hch,C11,90
          N1,C12,rcn,C11,ccn,O1,0

          Q99,N1,1,C12,cnq,C11,0
          H991,N1,rhnh,Q99,0.5*hnh,C12,90
          H992,N1,rhnh,Q99,-0.5*hnh,C12,90
}

gdirect
basis={
default,cc-pVDZ
set,mp2fit
default,vdz/mp2fit
set,jkfit
default,vdz/jkfit
}
{df-hf,df_basis=jkfit,
cfit,basis_coul=jkfit,basis_exch=jkfit}
df-lmp2,df_basis=mp2fit
e=energy
prog(1)='DF-LMP2'
magprop;comp
magtens=MAGTENSOR
rotgtens=ROTGTENSOR

e_old=-283.65137282978
magtens_old(1) =   [-10.33118615  0.00000000  0.00000000  0.00000000  -8.32238897  \\
                     -0.48889972  0.00000000 -0.48889997 -9.35763480]
rotgtens_old(1) =  [ -0.00828767  -0.00113057  -0.00568681  -0.00097221  -0.01864640 \\
                     -0.00381489  -0.00432638  -0.00309691  -0.03893613]


show,e,magtens,magtens_old,rotgtens,rotgtens_old
dele=max(abs(e-e_old))
delmag=max(abs(magtens-magtens_old))
delrotg=max(abs(rotgtens-rotgtens_old))

ierr=0
if(dele.gt.1.d-7) ierr=1
if(delmag.gt.1.d-5) ierr=1
if(delrotg.gt.1.d-5) ierr=1

if(ierr.eq.1) then
table,prog,e,e-e_old
title,Results for job gly1_mag.inp
title,ERRORS DETECTED in gly1_mag.inp. Max error for energy=$dele

table,magtens,magtens-magtens_old

table,rotgtens,rotgtens-rotgtens_old

title,Results for job gly1_mag.inp
title,ERRORS DETECTED in gly1_mag.inp. Max error for magnetizability tensors=$delmag, max error for rotational g tensors=$delrotg
else
table,prog,e
title,Results for job gly1_mag.inp
title,No errors in gly1_mag.inp, max error for energy=$dele, max error for magnetizability tensors=$delmag, max error for rotational g tensors=$delrotg
endif