#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
1 U      -0.146691000000       0.146232000000      -0.149994000000     R=2.100
2 H      -2.939673000000       1.043413000000      -1.221481000000     R=1.30
3 O       2.062612000000      -0.905852000000       0.229376000000     R=1.72
4 O      -2.318575000000       1.247969000000      -0.495412000000     R=1.72
5 O       2.104750000000       1.117726000000      -0.594759000000     R=1.72
6 H      -2.862350000000       1.624097000000       0.224168000000     R=1.30
7 O       4.006179000000       0.056341000000      -0.207762000000     R=1.72
8 O      -0.221970000000      -0.461953000000      -1.854893000000     R=1.72
9 O      -0.138017000000       0.861005000000       1.517326000000     R=1.72
10 O      -0.894833000000      -1.700926000000       0.585622000000     R=1.72
11 N       2.783332000000       0.088641000000      -0.192437000000     R=1.83
12 H      -1.085750000000      -2.439114000000      -0.027207000000     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

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA



SCANFREQ -1000 0

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor

mv TAPE21 FREQ-UO2-H2O.t21







