#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
   1.U        -0.086636   -0.390282   -0.022442
   2.O        -0.129529    1.448395    0.023570
   3.O        -0.307707   -2.216477   -0.057914
   4.N        -3.106972   -0.177435   -0.281421
   5.O        -2.559257   -0.412933    0.747097
   6.O        -2.315601   -0.234040   -1.303735
   7.O        -4.332158   -0.052165   -0.383196
   8.O         1.964158   -0.560032   -0.634001
   9.O         1.883945   -0.463965    0.888934
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 -1.0

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









