#! /bin/sh

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
ATOMS
1 U      -0.058140000000       0.089307000000      -0.254833000000     R=2.100
2 H      -2.776367204000      -0.829477232700       0.696011924900     R=1.30
3 N       2.838874000000       0.681971000000       0.028224000000     R=1.83
4 H      -1.636090014000      -0.728452194900      -2.767962480000     R=1.30
5 O       4.020204000000       0.969724000000       0.199212000000     R=1.72
6 O       2.077440000000       0.416313000000       1.046631000000     R=1.72
7 O       2.325552000000       0.295505000000      -1.076183000000     R=1.72
8 O       0.300557000000      -1.679199000000      -0.348578000000     R=1.72
9 O      -0.432106000000       1.803742000000      -0.699961000000     R=1.72
10 O      -1.529267918000      -0.463447763300      -1.839460569000     R=1.72
11 H      -2.423356116000      -0.500536083000      -1.461327182000     R=1.30
12 O      -2.038698945000      -0.366594452500       1.126522295000     R=1.72
13 H      -2.331424871000      -0.219809580800       2.041136881000     R=1.30
END

SOLVATION
    Surf Esurf
    Solvent name=Pyridine cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

CHARGE +1

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA



SCANFREQ -1000 0

GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor

mv TAPE21 GF-NO3-2H2O.t21







