#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
1 U      -0.061986190530       0.401884299300       0.072377914390     R=2.100
2 O      -2.155057201000      -0.397387254700       1.045924296000     R=1.72
3 H       0.719332803700       2.986386586000      -1.025353687000     R=1.30
4 O      -2.166346858000       1.630475768000       0.245013411800     R=1.72
5 N       2.574226243000       0.331059605500      -0.321786262600     R=1.83
6 N      -2.839550663000       0.688756132200       0.837874479800     R=1.83
7 O      -4.002776447000       0.813067669800       1.169021422000     R=1.72
8 O      -0.556647595500      -0.233155770400      -1.528536424000     R=1.72
9 O       0.430818068800       1.036820326000       1.673054999000     R=1.72
10 O       3.757420369000       0.237049339300      -0.585262290800     R=1.72
11 H       0.611226502100      -2.254485318000       0.997108133800     R=1.30
12 O       1.863899557000       1.380821743000      -0.613263402900     R=1.72
13 O       1.903665116000      -0.609716179300       0.275551304300     R=1.72
14 O       0.020946526080      -1.553863216000       1.119552122000     R=1.72
15 H      -0.726152358500      -2.122345126000       1.369403443000     R=1.30
16 O      -0.053992369160       2.444631714000      -0.796828101000     R=1.72
17 H      -0.592850946500       3.320646275000      -0.715091131000     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

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA

SCANFREQ -1000 0

GEOMETRY
	converge grad=1e-4
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









