#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
U        -4.119473    1.067493   -1.354402    R=2.100
O        -3.447219    1.751900   -3.004490    R=1.72
O        -4.954633    0.547431    0.278623    R=1.72
O        -2.315186   -0.305657   -1.037652    R=1.72
O        -2.039733    1.005749   -0.433335    R=1.72
O        -6.253656    1.611131   -2.136214    R=1.72
O        -4.628279   -1.027605   -2.362049    R=1.72
O        -3.962630    3.250398   -0.483261    R=1.72
H        -6.099190    1.962293   -3.033306    R=1.30
H        -3.529020    3.768418   -1.186848     R=1.30
H        -3.806633   -1.536012   -2.224971     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 -3

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA



GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









