#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
 1.U        -0.042167    0.048211   -0.148725    R=2.100
 2.O        -1.959504   -0.324534    1.304587    R=1.72
 3.O         1.901030    0.383813    1.282917    R=1.72
 4.O        -2.406355   -0.377046   -0.827593    R=1.72
 5.N         2.786286    0.569995    0.345006    R=1.83
 6.N        -2.864277   -0.476627    0.379012    R=1.83
 7.O        -4.035846   -0.692535    0.635599    R=1.72
 8.O         0.284435   -1.717749   -0.242497    R=1.72
 9.O        -0.370188    1.816610   -0.170957    R=1.72
10.O         2.306207    0.500561   -0.855302     R=1.72
11.O         3.960688    0.789596    0.584924     R=1.72
12.H        -0.069443   -0.702121   -3.141718     R=1.30
13.O        -0.073669    0.085901   -2.563176     R=1.72
14.H        -0.368289    0.837156   -3.114908     R=1.30
END

SYMMETRY NOSYM

SOLVATION
    Surf Esurf
    Solvent name=Pyridine cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL 
    CSMRSP
END

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA

SCANFREQ -1000 0

GEOMETRY
	step trustradius=0.1
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor








