#!/bin/bash

#$ -N ETransa-Sol
#$ -cwd
#$ -q *
#$ -pe mpi* 12


. /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            3.086  -1.153   2.208
C            2.926   0.296   2.365
C            1.792   0.836   2.974
C            0.745  -0.016   3.601
C            0.914  -1.597   3.436
C            2.110  -2.042   2.662
C            3.770  -1.396   0.973
C            4.194  -0.084   0.399
C            3.505   0.940   1.229
C            2.869   2.043   0.664
C            1.153   1.973   2.382
C           -0.553   0.549   3.141
C           -1.617  -0.252   2.723
C           -1.457  -1.703   2.564
C           -0.237  -2.322   2.830
C            0.265  -3.312   1.932
C            1.721  -3.136   1.822
C            2.360  -3.370   0.614
C            3.373  -2.467   0.169
C            4.052   0.055  -1.193
C            3.504  -1.118  -1.926
C            3.239  -2.327  -1.288
C            2.151  -3.144  -1.706
C            1.702  -4.058  -0.579
C            0.124  -4.250  -0.455
C           -0.484  -3.717   0.838
C           -1.740  -3.087   0.573
C           -2.250  -2.125   1.448
C           -0.304   1.796   2.490
C           -2.776   0.497  -1.196
C           -2.372   1.565  -0.391
C           -1.358   2.470  -0.834
C           -0.717   2.237  -2.039
C           -1.105   1.141  -2.877
C           -1.924  -1.200  -2.584
C           -2.505  -1.841  -1.448
C           -3.195  -0.817  -0.621
C           -3.053  -0.958   0.973
C           -2.506   0.217   1.704
C           -2.237   1.425   1.065
C           -0.701   3.158   0.359
C            0.877   3.348   0.236
C            1.485   2.812  -1.056
C            0.738   2.412  -2.153
C            1.241   1.425  -3.057
C            0.086   0.705  -3.659
C            0.253  -0.895  -3.830
C           -0.785  -1.738  -3.184
C           -1.869  -2.945  -0.883
C           -0.697  -3.488  -1.479
C           -0.148  -2.874  -2.596
C            1.308  -2.698  -2.714
C            1.559  -1.454  -3.380
C            2.617  -0.649  -2.948
C            2.458   0.801  -2.784
C            3.249   1.221  -1.668
C            2.739   2.183  -0.792
C           -1.149   2.243   1.483
C            1.699   2.588   1.262
C           -2.087   0.251  -2.431
C            0.874  -0.934   4.807
C            2.146  -0.897   5.617
C           -0.394  -1.140   5.627
O            3.258  -0.714   5.163
O            1.872  -1.110   6.929
O           -0.943  -2.209   5.800
O           -0.815   0.049   6.121
C           -2.051  -0.017   6.902
H           -2.823  -0.489   6.279
H           -1.875  -0.664   7.773
C            3.044  -1.118   7.810
H            3.715  -1.922   7.476
H            3.573  -0.163   7.689
C           -2.409   1.403   7.290
H           -3.338   1.401   7.876
H           -1.616   1.855   7.900
H           -2.562   2.023   6.397
C            2.539  -1.332   9.221
H            1.870  -0.517   9.526
H            1.995  -2.282   9.303
H            3.391  -1.359   9.914
C           -4.394  -1.056   0.278
C           -5.381   0.087   0.396
C           -5.054  -2.425   0.295
O           -5.250   1.087   1.073
O           -6.439  -0.166  -0.416
O           -4.979  -3.277  -0.566
O           -5.733  -2.550   1.464
C           -7.473   0.871  -0.426
C           -6.434  -3.824   1.639
H           -7.806   1.036   0.609
H           -7.018   1.803  -0.789
C           -8.587   0.381  -1.327
H           -7.100  -3.974   0.778
H           -5.685  -4.628   1.635
C           -7.184  -3.748   2.952
H           -8.218   0.204  -2.345
H           -9.018  -0.553  -0.944
H           -9.383   1.137  -1.371
H           -7.718  -4.692   3.124
H           -6.492  -3.584   3.788
H           -7.918  -2.931   2.939
C            0.035   0.028  -5.008
C            1.203   0.187  -5.965
C           -1.316   0.000  -5.707
O            2.178   0.889  -5.798
O            0.998  -0.621  -7.035
O           -2.109  -0.918  -5.698
O           -1.496   1.186  -6.340
C            2.068  -0.598  -8.037
C           -2.763   1.304  -7.067
H            2.209   0.441  -8.366
H            2.996  -0.929  -7.552
C            1.641  -1.514  -9.165
H           -2.799   0.508  -7.825
H           -3.583   1.131  -6.356
C           -2.803   2.690  -7.674
H            1.487  -2.538  -8.800
H            0.709  -1.163  -9.625
H            2.423  -1.535  -9.936
H           -3.742   2.820  -8.230
H           -2.752   3.460  -6.893
H           -1.966   2.840  -8.368
C            5.397   0.131  -0.494
C            6.362  -1.037  -0.600
C            6.082   1.483  -0.511
O            6.334  -1.930  -1.422
O            7.260  -0.932   0.412
O            5.843   2.423   0.219
O            6.993   1.495  -1.518
C            8.274  -1.986   0.458
C            7.716   2.759  -1.678
H            7.761  -2.948   0.597
H            8.790  -2.013  -0.513
C            9.204  -1.660   1.606
H            6.980   3.547  -1.893
H            8.204   3.001  -0.723
C            8.704   2.570  -2.808
H            9.694  -0.690   1.451
H            8.655  -1.626   2.556
H            9.981  -2.434   1.682
H            9.262   3.503  -2.968
H            9.422   1.773  -2.573
H            8.187   2.311  -3.741
N           -0.211   5.555   0.019
C            1.047   4.953   0.379
C           -1.218   4.680   0.560
C            2.189   5.440  -0.491
O            2.057   5.952  -1.587
O            3.372   5.145   0.099
C            4.538   5.331  -0.750
C           -2.565   4.866  -0.108
O           -2.734   5.366  -1.204
O           -3.536   4.317   0.662
C           -4.834   4.205   0.016
H           -0.302   5.643  -1.001
H            1.276   5.148   1.437
H           -1.316   4.834   1.644
H            5.369   4.904  -0.184
H            4.688   6.397  -0.960
H            4.395   4.787  -1.693
H           -5.439   3.604   0.700
H           -5.264   5.202  -0.145
H           -4.721   3.693  -0.948
N            1.214  -6.455  -0.235
C           -0.039  -5.854  -0.608
C            2.220  -5.580  -0.779
C           -1.199  -6.348   0.232
O           -1.095  -6.862   1.329
O           -2.366  -6.049  -0.390
C           -3.557  -6.239   0.420
C            3.571  -5.764  -0.120
O            3.750  -6.263   0.975
O            4.533  -5.209  -0.897
C            5.835  -5.086  -0.263
H           -4.360  -5.756  -0.143
H           -3.419  -5.756   1.396
H           -3.749  -7.309   0.567
H            6.422  -4.465  -0.945
H            5.723  -4.592   0.711
H            6.284  -6.077  -0.122
H            1.301  -6.535   0.786
H           -0.248  -6.043  -1.672
H            2.312  -5.736  -1.863
 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
 
