#!/bin/bash
#SBATCH -t 20:00:00
#SBATCH -N 1
#SBATCH -n 16

$ADFBIN/adf <<eor

atoms
    1 C       0.430800000000      -0.923600000000      -4.417600000000    
    2 C       0.732500000000       0.195600000000      -3.586200000000    
    3 C       0.576700000000       0.072600000000      -2.160900000000    
    4 C       0.121300000000      -1.172600000000      -1.603100000000    
    5 C      -0.165900000000      -2.264200000000      -2.479000000000    
    6 C      -0.009700000000      -2.124200000000      -3.857600000000    
    7 C       0.863000000000       1.188200000000      -1.304700000000    
    8 C       0.684100000000       1.070700000000       0.125300000000    
    9 C       0.249600000000      -0.179200000000       0.637400000000    
    10 C      -0.027600000000      -1.260500000000      -0.198000000000    
    11 C       1.177100000000       1.434000000000      -4.119000000000    
    12 C       1.457500000000       2.513700000000      -3.295600000000    
    13 C       1.308900000000       2.428600000000      -1.887300000000    
    14 C       1.565900000000       3.546400000000      -1.028400000000    
    15 C       1.368500000000       3.433100000000       0.337600000000    
    16 C       0.943900000000       2.233600000000       0.943100000000    
    33 H       1.523600000000       4.319800000000       0.963600000000    
    34 H       1.881700000000       4.490800000000      -1.475500000000    
    35 H       1.791200000000       3.458800000000      -3.732000000000    
    36 H       1.290300000000       1.522400000000      -5.203300000000    
    37 H       0.546300000000      -0.824300000000      -5.499400000000    
    38 H      -0.238200000000      -2.968000000000      -4.515100000000    
    39 H      -0.515400000000      -3.208400000000      -2.055500000000    
    40 H      -0.376700000000      -2.206900000000       0.223800000000    
    41 H       0.099600000000      -0.310300000000       1.712900000000    
    42 H       0.813200000000       2.183500000000       2.014000000000    
end


Relativistic SCALAR ZORA

XC
 XCFun
 RangeSep CAM-B3LYP
end

SCF
end

occupations SMEARQ=0.0

BASIS
 type TZP
 core None
end

CHARGE 0



ZlmFit
 Quality good
End

endinput
eor

mv TAPE21 PyrDMA-camb3lyp-dzpd-f1.t21

