#!/bin/bash

#SBATCH -t 80:00:00
#SBATCH -N 2
#SBATCH -n 16
$ADFBIN/adf <<eor

ATOMS
      1 H          -2.6561    0.1436   -0.8941 
      2 H           1.4487   -2.4239   -0.3567 
      3 N           1.1164   -1.4563   -0.2142 
      4 N           1.5700    0.9346    0.1386 
      5 O          -1.0125   -2.1232   -0.3136 
      6 H           2.2278    1.7211    0.2549 
      7 C          -0.2182   -1.2043   -0.1777 
      8 C          -0.7148    0.1850    0.0269 
      9 C           0.1711    1.1900    0.17516 
     10 C           2.0495   -0.3917   -0.0568 
     11 C          -2.1960    0.4569    0.0663 
     12 H          -0.1751    2.2087    0.3256 
     13 H          -2.6570   -0.1203    0.8950 
     14 H          -2.4185    1.5340    0.2250 
     15 S           3.4646   -0.6541   -0.0948 
END

NUMERICALQUALITY Good

SYMMETRY NOSYM

Unrestricted

CHARGE {0 {2}}

noncollinear

HartreeFock

BASIS
Type TZ2P
Core Small
END

NoPrint LogFile

XC
  GGA PBE
END

RELATIVISTIC Scalar ZORA

GEOMETRY
    optim Delocalized
    iterations 10000
END


SCF
  converge 1.0e-8 1.0e-6
  diis ok=0.01
  iterations 10000
END


end input
eor


