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
ccx=119.7250
hch=105.7177
ccn=115.0690
cnx=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
          X1,C12,1,C11,ccx,O1,180
          H11,C12,rch,X1,0.5*hch,C11,90
          H12,C12,rch,X1,-0.5*hch,C11,90
          N1,C12,rcn,C11,ccn,O1,0

          X99,N1,1,C12,cnx,C11,0
          H991,N1,rhnh,X99,0.5*hnh,C12,90
          H992,N1,rhnh,X99,-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