#!/bin/bash
#SBATCH -t 120:00:00
#SBATCH -N 1
#SBATCH -n 16

$ADFBIN/adf <<eor

ATOMS
1 C       0.434320774000      -1.095329802000      -4.148983946000    
2 C       0.726788008000       0.076680555000      -3.434143860000    
3 C       0.572856357000       0.081748244000      -2.013172845000    
4 C       0.126089584000      -1.099623281000      -1.348147174000    
5 C      -0.155038429000      -2.248684224000      -2.105460641000    
6 C      -0.002118089000      -2.243887929000      -3.490008819000    
7 C       0.861200788000       1.262162465000      -1.262164654000    
8 C       0.706102990000       1.267703799000       0.160331547000    
9 C       0.260280623000       0.056812399000       0.798467992000    
10 C      -0.017680079000      -1.065731099000       0.078937196000    
11 C       1.176500895000       1.277088886000      -4.084173380000    
12 C       1.448978364000       2.404147347000      -3.372398435000    
13 C       1.299720415000       2.439846993000      -1.943242395000    
14 C       1.566125812000       3.592913337000      -1.193266726000    
15 C       1.403843358000       3.591866811000       0.189354288000    
16 C       0.980409328000       2.454868000000       0.883374184000    
17 C       0.772752146000       2.537540824000       2.385340091000    
18 C       1.971186595000       0.360486632000       5.187521847000    
19 C       1.312769462000       1.397853953000       4.495351287000    
20 N       1.673507951000       1.676482286000       3.154407175000    
21 C       1.622557261000       0.034510838000       6.493103365000    
22 C       0.596293167000       0.719061159000       7.151007200000    
23 C      -0.068390355000       1.738811589000       6.475253032000    
24 C       0.285775044000       2.083943968000       5.168312152000    
25 C       3.089731711000       1.939293899000       2.899121706000    
26 H       0.318451074000       0.455115707000       8.177823917000    
27 H      -0.873181932000       2.293541945000       6.971035997000    
28 H      -0.241755105000       2.912787885000       4.682569727000    
29 H       2.750009269000      -0.218408036000       4.678078812000    
30 H       2.151623771000      -0.780917289000       6.999444751000    
31 H       3.716908095000       1.229883890000       3.451030414000    
32 H       3.300949268000       1.821276685000       1.830161894000    
33 H       3.381160911000       2.952799614000       3.197603173000    
34 H      -0.252030094000       2.228290726000       2.620715824000    
35 H       0.863543191000       3.587306077000       2.686945627000    
36 H       1.612142432000       4.507824764000       0.754021024000    
37 H       1.902448189000       4.501523136000      -1.705644996000    
38 H       1.789279007000       3.313702442000      -3.880454537000    
39 H       1.294589244000       1.265685014000      -5.173733426000    
40 H       0.552570024000      -1.098320084000      -5.238582117000    
41 H      -0.226794823000      -3.148961181000      -4.065837590000    
42 H      -0.498443771000      -3.154093023000      -1.592115068000    
43 H      -0.356461437000      -1.974857798000       0.588772304000    
44 H       0.168406030000       0.041246546000       1.890499477000    
END

NumericalQuality Good

Symmetry NoSym

Unrestricted

CHARGE {0 {0}}

noncollinear

HartreeFock



XC
  GGA BP86
END


BASIS
type TZ2P
core Small
createoutput TEST-1
END

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
