#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
1 U      -0.058140000000       0.089307000000      -0.254833000000     R=2.100
2 H      -3.184437134000      -0.679654109800      -0.312841941100     R=1.30
3 H       1.823197840000       0.203115010000       2.477823750000     R=1.30
4 H       2.448911770000       0.439646200000      -2.271038710000     R=1.30
5 H       2.957452340000       0.350212720000      -0.817622870000     R=1.30
6 O       1.694153560000       0.301444480000       1.519996530000     R=1.72
7 H       2.565520810000       0.552959770000       1.171839550000     R=1.30
8 O       0.300557000000      -1.679199000000      -0.348578000000     R=1.72
9 O      -0.432106000000       1.803742000000      -0.699961000000     R=1.72
10 O       2.146508410000       0.346775170000      -1.352517460000     R=1.72
11 O      -2.213537403000      -0.440846311700      -0.294826742000     R=1.72
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
	step trustradius=0.1
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor

mv TAPE21 GF-OH-2H2O.t21






