#!/bin/bash

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

ATOMS
    1 C       0.430800000000      -0.923600000000      -4.417600000000  f=a  
    2 C       0.732500000000       0.195600000000      -3.586200000000  f=a  
    3 C       0.576700000000       0.072600000000      -2.160900000000  f=a  
    4 C       0.121300000000      -1.172600000000      -1.603100000000  f=a  
    5 C      -0.165900000000      -2.264200000000      -2.479000000000  f=a  
    6 C      -0.009700000000      -2.124200000000      -3.857600000000  f=a  
    7 C       0.863000000000       1.188200000000      -1.304700000000  f=a  
    8 C       0.684100000000       1.070700000000       0.125300000000  f=a  
    9 C       0.249600000000      -0.179200000000       0.637400000000  f=a  
    10 C      -0.027600000000      -1.260500000000      -0.198000000000  f=a  
    11 C       1.177100000000       1.434000000000      -4.119000000000  f=a  
    12 C       1.457500000000       2.513700000000      -3.295600000000  f=a  
    13 C       1.308900000000       2.428600000000      -1.887300000000  f=a  
    14 C       1.565900000000       3.546400000000      -1.028400000000  f=a  
    15 C       1.368500000000       3.433100000000       0.337600000000  f=a  
    16 C       0.943900000000       2.233600000000       0.943100000000  f=a  
    17 C      -1.193370264493      -0.221696469273       4.756636755361  f=b  
    18 C      -0.501044370201       0.925409316492       4.244034655913  f=b  
    19 N      -0.055775839429       0.962840598264       2.975006793867  f=b  
    20 C      -1.647308264590      -0.242284872900       6.061822711347  f=b  
    21 C      -1.436429950405       0.857136313349       6.912115485533  f=b  
    22 C      -0.759380159074       1.991145056296       6.428236863377  f=b  
    23 C      -0.299667487508       2.039590685012       5.127288616651  f=b  
    24 C      -0.191934886117      -0.189715645177       2.098998717586  f=b  
    25 H      -1.802156332553       0.834887538206       7.939007274090  f=b  
    26 H      -0.596738483384       2.848079482922       7.083258804834  f=b  
    27 H       0.217286719819       2.927257125194       4.775234134361  f=b  
    28 H      -1.381074813794      -1.074307490370       4.107826136710  f=b  
    29 H      -2.181560220726      -1.119005887048       6.430003741163  f=b  
    30 H      -1.251458335989      -0.364936414119       1.870779719029  f=b  
    31 H       0.330319119463       0.049837639692       1.168905395729  f=b  
    32 H       0.237058976125      -1.084746007918       2.565652642815  f=b  
    33 H       1.523600000000       4.319800000000       0.963600000000  f=a  
    34 H       1.881700000000       4.490800000000      -1.475500000000  f=a  
    35 H       1.791200000000       3.458800000000      -3.732000000000  f=a  
    36 H       1.290300000000       1.522400000000      -5.203300000000  f=a  
    37 H       0.546300000000      -0.824300000000      -5.499400000000  f=a  
    38 H      -0.238200000000      -2.968000000000      -4.515100000000  f=a  
    39 H      -0.515400000000      -3.208400000000      -2.055500000000  f=a  
    40 H      -0.376700000000      -2.206900000000       0.223800000000  f=a  
    41 H       0.099600000000      -0.310300000000       1.712900000000  f=a  
    42 H       0.813200000000       2.183500000000       2.014000000000  f=a  
    43 H       0.379742161472       1.804459731312       2.625434203723  f=b  
    End
XC
 XCFun
 RangeSep CAM-B3LYP
end

SCF

end

occupations SMEARQ=0.0


Relativistic SCALAR ZORA

BASIS
 type TZP
 core None
end

SOLVATION
Surf Delley
Solv name=Acetonitrile cav0=0.0 cav1=0.0067639
Charged method=CONJ
C-Mat POT
SCF VAR ALL 
CSMRSP
END

CHARGE 0

ZlmFit
 Quality good
End

Fragments
    a PyrDMA-camb3lyp-dzpd-f1.t21 
    b PyrDMA-camb3lyp-dzpd-f2.t21
end

SYMMETRY NOSYM
TRANSFERINTEGRALS

endinput
eor

mv TAPE21 PyrDMA-camb3lyp-dzpd-vab.t21

