#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
1 U      -0.007041120000      -0.203712450000       0.067334180000     R=2.100
2 O       0.808437010000       0.614869060000      -1.546358870000     R=1.72
3 O      -0.819738090000      -1.018805630000       1.684579320000     R=1.72
4 O       1.953301680000      -1.305439220000       0.504627400000     R=1.72
5 O       2.046875840000      -0.231780330000       1.081579820000     R=1.72
6 O      -1.103293702000       1.646084377000       0.408899538200     R=1.72
7 O      -0.032503435470       1.736183486000       0.991720064100     R=1.72
8 O      -1.725791222000      -0.584226556800      -1.175619495000     R=1.72
9 O      -0.907582728200      -1.814505248000      -1.368101188000     R=1.72
END

GUIBONDS
1 7 1 1.0
2 1 4 1.0
3 6 1 1.0
4 7 6 1.0
5 1 5 1.0
6 1 2 2.0
7 1 3 2.0
8 4 5 1.0
9 8 1 1.0
10 9 8 1.0
11 9 1 1.0
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 -4

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









