#!/bin/bash

#$ -N PentaaoSol
#$ -cwd
#$ -q *
#$ -pe mpi* 24


. /home/programes/qq/bin/adf.sh 2016

$DIRAC <$ADFHOME/atomicdata/Dirac/H
rm fort.*

$DIRAC <$ADFHOME/atomicdata/Dirac/C.1s
rm fort.*

$DIRAC <$ADFHOME/atomicdata/Dirac/N.1s
rm fort.*

$DIRAC <$ADFHOME/atomicdata/Dirac/O.1s
rm fort.*

mv TAPE12 t12rel

$ADFBIN/adf -n1 <<eor
create  H  $ADFRESOURCES/ZORA/TZP/H
xc
GGA gradients becke perdew
DISPERSION grimme3
end
relativistic scalar zora
corepotentials t12rel   <++
H    1
end
end input
eor
mv TAPE21  t21.H
rm DUMF* SCRTC* TAPE* F*  logfile  *INFO*

$ADFBIN/adf -n1 <<eor
create  C  $ADFRESOURCES/ZORA/TZP/C.1s
xc
GGA gradients becke perdew
DISPERSION grimme3
end
relativistic scalar zora
corepotentials t12rel   <++
C    2
end
end input
eor
mv TAPE21  t21.C.1s
rm DUMF* SCRTC* TAPE* F*  logfile  *INFO*

$ADFBIN/adf -n1 <<eor
create  N  $ADFRESOURCES/ZORA/TZP/N.1s
xc
GGA gradients becke perdew
DISPERSION grimme3
end
relativistic scalar zora
corepotentials t12rel   <++
N    3
end
end input
eor
mv TAPE21  t21.N.1s
rm DUMF* SCRTC* TAPE* F*  logfile  *INFO*

$ADFBIN/adf -n1 <<eor
create  O  $ADFRESOURCES/ZORA/TZP/O.1s
xc
GGA gradients becke perdew
DISPERSION grimme3
end
relativistic scalar zora
corepotentials t12rel   <++
O    4
end
end input
eor
mv TAPE21  t21.O.1s
rm DUMF* SCRTC* TAPE* F*  logfile  *INFO*

$ADFBIN/adf <<EOF

title Optimization of Cis-Hexa-Opt

fragments
 H	 t21.H
 C       t21.C.1s
 N       t21.N.1s
 O       t21.O.1s
end

charge  0   0

atoms
C	     3.136  -1.289   2.174
C	     2.975   0.160   2.329
C	     1.862   0.703   2.975
C	     0.834  -0.146   3.638
C	     0.999  -1.720   3.479
C	     2.176  -2.172   2.674
C	     3.792  -1.539   0.914
C	     4.190  -0.223   0.325
C	     3.518   0.799   1.175
C	     2.871   1.908   0.632
C	     1.207   1.841   2.403
C	    -0.477   0.418   3.213
C	    -1.550  -0.386   2.820
C	    -1.398  -1.838   2.663
C	    -0.172  -2.451   2.912
C	     0.314  -3.438   2.003
C	     1.751  -3.264   1.851
C	     2.355  -3.497   0.605
C	     3.387  -2.613   0.124
C	     3.990  -0.079  -1.249
C	     3.437  -1.260  -1.970
C	     3.209  -2.474  -1.330
C	     2.073  -3.274  -1.712
C	     1.539  -3.910  -0.523
C	     0.160  -4.077  -0.375
C	    -0.471  -3.839   0.909
C	    -1.760  -3.236   0.683
C	    -2.230  -2.266   1.567
C	    -0.247   1.665   2.555
C	    -2.798   0.359  -1.053
C	    -2.394   1.438  -0.268
C	    -1.397   2.346  -0.740
C	    -0.796   2.111  -1.968
C	    -1.209   1.014  -2.794
C	    -2.015  -1.331  -2.476
C	    -2.567  -1.983  -1.316
C	    -3.215  -0.946  -0.466
C	    -3.039  -1.095   1.111
C	    -2.464   0.080   1.825
C	    -2.222   1.294   1.185
C	    -0.704   3.026   0.435
C	     0.866   3.215   0.267
C	     1.433   2.686  -1.044
C	     0.655   2.285  -2.119
C	     1.130   1.292  -3.031
C	    -0.038   0.570  -3.605
C	     0.123  -1.006  -3.789
C	    -0.907  -1.863  -3.133
C	    -1.933  -3.095  -0.771
C	    -0.750  -3.616  -1.408
C	    -0.241  -2.994  -2.560
C	     1.196  -2.821  -2.712
C	     1.437  -1.577  -3.373
C	     2.512  -0.785  -2.968
C	     2.353   0.665  -2.797
C	     3.167   1.080  -1.701
C	     2.694   2.053  -0.819
C	    -1.119   2.111   1.571
C	     1.717   2.453   1.266
C	    -2.165   0.118  -2.309
C	     1.000  -1.053   4.849
C	     2.297  -1.013   5.615
C	    -0.243  -1.259   5.706
O	     3.391  -0.813   5.125
O	     2.071  -1.248   6.934
O	    -0.786  -2.328   5.895
O	    -0.648  -0.071   6.216
C	    -1.860  -0.141   7.034
H	    -2.655  -0.595   6.426
H	    -1.663  -0.806   7.887
C	     3.276  -1.263   7.768
H	     3.945  -2.048   7.388
H	     3.788  -0.297   7.653
C	    -2.193   1.273   7.461
H	    -3.104   1.267   8.074
H	    -1.378   1.707   8.054
H	    -2.369   1.912   6.585
C	     2.829  -1.520   9.192
H	     2.162  -0.722   9.543
H	     2.300  -2.479   9.268
H	     3.707  -1.554   9.851
C	    -4.416  -1.100   0.456
C	    -5.268   0.151   0.632
C	    -5.195  -2.391   0.436
O	    -5.454   0.731   1.683
O	    -5.768   0.517  -0.572
O	    -4.718  -3.494   0.256
O	    -6.512  -2.146   0.663
C	    -6.574   1.736  -0.573
C	    -7.363  -3.340   0.684
H	    -7.550   1.499  -0.124
H	    -6.072   2.478   0.059
C	    -6.684   2.195  -2.011
H	    -7.242  -3.866  -0.274
H	    -7.001  -4.003   1.482
C	    -8.783  -2.871   0.916
H	    -5.692   2.437  -2.412
H	    -7.140   1.419  -2.641
H	    -7.310   3.096  -2.063
H	    -9.454  -3.740   0.953
H	    -8.866  -2.328   1.867
H	    -9.116  -2.210   0.105
C	    -0.044  -0.079  -4.985
C	     1.196   0.132  -5.844
C	    -1.344  -0.101  -5.748
O	     1.748   1.200  -6.017
O	     1.588  -1.050  -6.375
O	    -2.438  -0.301  -5.259
O	    -1.120   0.154  -7.063
C	     2.796  -0.980  -7.200
C	    -2.327   0.188  -7.893
H	     2.600  -0.299  -8.040
H	     3.599  -0.544  -6.589
C	     3.111  -2.390  -7.651
H	    -2.838  -0.781  -7.799
H	    -2.996   0.963  -7.494
C	    -1.884   0.478  -9.312
H	     3.284  -3.045  -6.787
H	     2.287  -2.806  -8.245
H	     4.018  -2.385  -8.270
H	    -2.764   0.523  -9.968
H	    -1.358   1.439  -9.369
H	    -1.217  -0.310  -9.683
C	     5.359   0.077  -0.605
C	     6.401  -0.993  -0.819
C	     5.907   1.500  -0.601
O	     6.169  -2.169  -1.018
O	     7.644  -0.451  -0.738
O	     6.125   2.171   0.387
O	     6.088   1.896  -1.884
C	     8.744  -1.404  -0.911
C	     6.549   3.271  -2.063
H	     8.668  -2.161  -0.118
H	     8.612  -1.911  -1.877
C	    10.033  -0.613  -0.839
H	     6.047   3.901  -1.318
H	     7.631   3.294  -1.865
C	     6.203   3.678  -3.480
H	    10.077   0.137  -1.640
H	    10.123  -0.099   0.127
H	    10.888  -1.293  -0.953
H	     6.562   4.700  -3.667
H	     6.671   3.007  -4.211
H	     5.116   3.660  -3.628
C	    -1.209   4.547   0.683
C	     1.043   4.817   0.440
N	    -0.222   5.413   0.080
H	    -0.336   5.451  -0.941
H	    -1.167   4.686   1.775
H	     1.204   4.972   1.519
C	    -2.619   4.782   0.215
C	    -3.696   4.594   1.091
N	    -2.777   5.128  -1.075
C	    -4.991   4.795   0.616
H	    -3.516   4.295   2.124
C	    -4.028   5.314  -1.520
C	    -5.164   5.166  -0.719
H	    -5.848   4.666   1.278
H	    -4.125   5.597  -2.571
H	    -6.156   5.338  -1.136
C	     2.228   5.355  -0.315
C	     3.483   5.433   0.302
N	     2.020   5.693  -1.599
C	     4.567   5.897  -0.442
H	     3.603   5.130   1.342
C	     3.072   6.134  -2.304
C	     4.360   6.257  -1.775
H	     5.555   5.976   0.014
H	     2.873   6.401  -3.345
H	     5.176   6.626  -2.396
 END

units
length angstrom
END

xc
GGA gradients becke perdew
DISPERSION grimme3
END

relativistic scalar zora
corepotentials t12rel   <++
 H	1
 C      2
 N	3
 O      4
end

scf
 iterations  400
end

geometry
 iterations  400
end

SOLVATION
 SURF Esurf
 SOLV Name=Dichlorobenzene Eps=9.8 Rad=3.54
 DIV Ndiv=3 NFdiv=1 Min=0.5 OFAC=0.8
 RADII
 C=1.70
 O=1.52
 N=1.55
 H=1.20
 CHARGED Method=CONJ Conv=1e-10 Omega=1.0 Iter=1000
End

eprint
 EIGVAL  20 20
 SFO NOOVL, NOEIG
 ORBPOP 20 20
 subend
end

end input
EOF
 
