#!/bin/bash

#SBATCH -t 20:00:00
#SBATCH -N 2
#SBATCH -n 16
$ADFBIN/adf <<eor

ATOMS
     1 H      -2.770687    0.226500   -0.903041     
     2 H       1.409637   -2.281903   -0.292882    
     3 N       1.106596   -1.321122   -0.166068     
     4 N       1.527411    0.892395    0.128457   
     5 O      -1.040781   -2.210811   -0.335530   
     6 H       2.188747    1.652717    0.204539    
     7 C      -0.418964   -1.156084   -0.167177   
     8 C      -0.817969    0.173141    0.026871     
     9 C       0.118114    1.208003    0.185201     
    10 C       1.976271   -0.337421   -0.041274    
    11 C      -2.293171    0.474790    0.056759     
    12 H      -0.117415    2.247019    0.375424     
    13 H      -2.805912   -0.121967    0.825216    
    14 H      -2.474846    1.537356    0.265108     
    15 S       3.710339   -0.704675   -0.111199 
END

BASIS
type TZP
core None
createoutput 4-thio-thymine-SOC-Test-1
END

XC
  HYBRID CAMY-B3LYP
  XCFUN
  RANGESEP GAMMA=0.2 ALPHA=0.19 BETA=0.46
END

RELATIVISTIC Scalar ZORA

TDA

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
