#!/bin/bash

#$ -N s230-ns
#$ -cwd
#$ -pe mpi* 12

. /home/programes/qq/bin/adf.sh 2013

cd $TMPDIR

$ADFBIN/adf <<eor

title 5Mo2Mncl2

modifystartpotential
 Cr.1 0.5 // 0.1
 Cr.2 0.1 // 0.5
end
Symmetry nosym

ATOMS
Cr.1    -0.14978485     0.00868634      -2.19228589
Cr.2    -0.02796927     0.01853990      -0.16214430
Ni      0.15501989      0.03450897      2.41343150
Cl      0.32476995      -0.03587695     4.74507759
Cl      -0.32736948     0.00774565      -4.76640467
N       0.94445879      -1.90513407     2.11399981
N       1.45454816      -1.36314199     -0.06079936
N       1.80292383      -0.76991533     -2.25230821
N       2.05929567      0.85916561      2.03524171
N       1.38736888      1.46561218      -0.08780429
N       0.73507653      1.92982458      -2.24724272
N       -0.74760015     1.92754642      2.22633255
N       -1.47181260     1.40568386      0.09858941
N       -2.08830430     0.78810485      -2.02988740
N       -1.77982081     -0.74326308     2.25934781
N       -1.39579305     -1.45738490     0.11039021
N       -0.92777724     -1.93019129     -2.09169941
C       0.85342798      -2.80405811     3.12205246
C       1.40496425      -4.06265186     3.06760937
C       2.08259716      -4.43428570     1.90422887
C       2.15611379      -3.55126742     0.84874312
C       1.55805710      -2.27439979     0.95902993
C       2.31361461      -1.33062380     -1.12219562
C       3.66599309      -1.73130363     -1.07511464
C       4.45736587      -1.59728089     -2.19563032
C       3.91899446      -1.03123614     -3.35381628
C       2.60517571      -0.62620185     -3.32628464
C       3.02077622      0.70058236      2.96975871
C       4.34290422      1.03471694      2.77222404
C       4.70403149      1.56833591      1.53791734
C       3.73714657      1.77306567      0.58091259
C       2.39826261      1.41374652      0.84058944
C       1.41186596      2.33808227      -1.13920060
C       2.02415593      3.61249764      -1.10922032
C       2.00994047      4.41369777      -2.22632305
C       1.35360626      3.96821597      -3.37478329
C       0.70838275      2.75021544      -3.32620945
C       -0.66463389     2.76856647      3.28300271
C       -1.33815778     3.96683130      3.35264118
C       -2.10251120     4.35068407      2.25043980
C       -2.17046162     3.52833019      1.14625375
C       -1.49542457     2.28687829      1.15129981
C       -2.46226400     1.34701567      -0.84734767
C       -3.80685669     1.72126030      -0.63560903
C       -4.73144201     1.56781780      -1.64336031
C       -4.33627188     1.01444254      -2.86352906
C       -3.02357218     0.62483980      -2.99859808
C       -2.61328943     -0.47667336     3.28621444
C       -3.90798877     -0.93502220     3.34696400
C       -4.36546981     -1.73355474     2.29598957
C       -3.54153034     -1.99431360     1.22331223
C       -2.24025561     -1.44872246     1.18680511
C       -1.48582885     -2.35489675     -0.92400524
C       -2.02221777     -3.65526008     -0.83561255
C       -2.00894869     -4.48459886     -1.94160687
C       -1.42161785     -4.04509898     -3.12226034
C       -0.88378275     -2.78052342     -3.14571412

H       0.38267133      -2.48507940     3.89096159
H       1.31437165      -4.73387415     3.83051801
H       2.47963805      -5.33408954     1.89503882
H       2.58681532      -3.74559979     0.04184980
H       3.97576722      -2.08572785     -0.25707782
H       5.38250298      -1.88935931     -2.16299135
H       4.39467036      -0.89214922     -4.20844346
H       2.21068058      -0.22575003     -4.07633043
H       2.69497880      0.30638851      3.79886907
H       4.99793234      0.98525529      3.46054970
H       5.62091530      1.80807685      1.30628371
H       4.00317418      2.12863577      -0.24120414
H       2.41990859      3.92823992      -0.25747805
H       2.43499967      5.20321310      -2.18367787
H       1.26615082      4.48786469      -4.18482466
H       0.17421636      2.41709564      -4.08563125
H       -0.16571738     2.39171216      3.97458841
H       -1.29560372     4.55804681      4.14764107
H       -2.53800606     5.20681422      2.23951977
H       -2.67302597     3.74678315      0.35799606
H       -4.08715699     2.03432947      0.16459888
H       -5.62503918     1.84156417      -1.45532668
H       -4.96477339     0.85940983      -3.54215011
H       -2.68454572     0.24788436      -3.79732772
H       -2.21164611     0.07721894      4.00592782
H       -4.49582454     -0.71613078     4.08304953
H       -5.25844986     -2.05802764     2.31960763
H       -3.86487751     -2.51290408     0.48831709
H       -2.36851479     -3.97250028     -0.01034926
H       -2.37701462     -5.32167782     -1.91442363
H       -1.36693695     -4.65999280     -3.89697934
H       -0.49520167     -2.43994417     -3.90747019
END

unrestricted

CHARGE 0.0 2.0

allow badscf

RELATIVISTIC Scalar ZORA

INTEGRATION 7 7 7

units
 length angstrom
END


BASIS
Cl DZP/Cl.2p
C DZP/C.1s
N DZP/N.1s
Cr.1 TZP/Cr.2p
Cr.2 TZP/Cr.2p
Ni TZP/Ni.2p
H DZP/H
END

XC
GGA BLYP
END

GEOMETRY
    optim cartesian
END

constraints
 dist 1 2 2.3

SCF
mixing 0.03
lshift 0.02
END

End Input
eor

			

