#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
   1.U        -4.122669    0.527654   -1.046545
   2.O        -2.790654    1.807691   -0.596244
   3.O        -5.257576   -0.979202   -1.296743
   4.O        -5.816976    1.917401   -0.617927
   5.O        -5.411486    1.265863    0.666372
   6.O        -3.256268    0.255425   -3.109732
   7.O        -4.330049    1.281192   -3.162799
   8.O        -3.634975   -0.594562    1.477277
   9.H        -3.012932    0.019366    1.904206
  10.H        -4.498165   -0.114348    1.621823
  11.O        -1.981290   -1.201106   -0.913219
  12.H        -1.214624   -0.677628   -0.620986
  13.H        -2.069683   -1.881675   -0.226880
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 -2

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









