#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
1 U      -0.161413268300      -0.500381131700      -0.000000000236     R=2.100
2 O      -0.105949915400       1.718925926000       0.000000000025     R=1.72
3 O      -0.161442674600      -2.720381131000       0.000000000130     R=1.72
4 O       0.600652342300      -0.047881645510      -2.035411561000     R=1.72
5 O       1.863162245000       0.018928047790      -0.748205833100     R=1.72
6 O      -4.197116925000       0.053151121980      -0.513160321000     R=1.72
7 O      -1.914117706000      -0.015087236100      -1.297171585000     R=1.72
8 O       1.295942192000       0.036160740130       1.586391465000     R=1.72
9 N      -2.854546593000      -0.035233512780      -0.314935546500     R=1.83
10 O      -2.157509902000      -0.034942712160       0.852857143200     R=1.72
11 H       1.334093770000      -0.894313862400       1.819546930000     R=1.30
END

GUIBONDS
1 2 1 2.0
2 3 1 2.0
3 4 1 1.0
4 5 1 1.0
5 7 9 1.0
6 1 7 1.0
7 6 9 1.0
8 8 1 1.0
9 10 1 1.0
10 9 10 1.0
11 4 5 1.0
12 11 8 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 -2.0

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









