#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 1741021 ########################
#
# queue_nwchem_JobId: 691ec977131b06af00e77f11
# queue_nwchem_restart_count: 0
#
#nwchem_input  aerosol-876.nw
#nwchem_output aerosol-876.out00
#nwchem_done   aerosol-876.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube *.neb_epath *.neb_final_epath
#bad_files md_xs
#
#
#permdir aerosol-876
#deletescratch yes
#queuesave no
#
#machine aerosol1
#cputime 18:05:00
#ncpus 32
#queue regular
#
title "NWChem job: aerosol-876"

echo

start NCAA 

memory total 2800 gb
basis "ao basis" spherical print
  *  library 6-311G** 
end

dft
  mult 1
  grid xfine
  xc m06-2x
  iterations 5000
  mulliken
  decomp
  tolerances tight
end

driver
  maxiter 999
  xyz opt
end

charge 0
geometry noautoz units angstrom nocenter autosym
C         -3.13925       -0.39180       -2.92766
C         -1.91598        0.41777       -2.60029
H          4.54545        0.19849       -2.29891
H          3.35162       -1.09870       -1.98523
H          3.84910       -0.72350       -3.66693
H         -2.84293       -1.38396       -3.29946
H         -3.75719       -0.51762       -2.02599
H         -3.72897        0.12429       -3.69957
N         -0.97988        0.53250       -3.56587
O          1.27126       -0.75421       -3.95637
O         -1.83337        0.95101       -1.50563
C          0.24968        1.27299       -3.31803
C          3.63611       -0.29197       -2.67765
H          2.63219        1.53232       -2.26561
C          1.41597        0.32621       -3.40785
N         -0.64332        2.02833       -7.77034
C          2.61178        2.67228       -6.60048
N          2.55231        0.67154       -2.76967
H         -1.09164        0.06926       -4.44546
C          0.39273        2.45566       -4.30209
H          3.16574        3.52727       -9.85410
H          0.24171        1.69993       -2.30398
C          0.31602        2.00543       -5.76240
H         -0.43721        3.15516       -4.12107
H          1.33884        2.98137       -4.11074
C          1.28995        2.24673       -6.73407
C          0.66540        2.25457       -7.97534
H         -1.87285        1.97712       -6.00247
C         -0.89224        1.87920       -6.45487
H          0.78194        2.82469      -10.05905
F          4.54449        3.51672       -7.65258
C          2.63850        3.14039       -8.98869
C          3.28541        3.09813       -7.74892
H         -1.35687        2.16367       -8.47009
C          1.30838        2.73122       -9.11559
H          3.11000        2.67122       -5.63859
end
hessian
  thresh 1d-9
end

task dft optimize
task dft freq
task dft hessian

dplot
  TITLE HOMO
   LimitXYZ
 -8.0 8.0 1000
 -6.0 6.0 1000
 -8.0 8.0 1000
  spin total
  gaussian
  output total_density.cube
end
task dft 
task dplot 

# queue_name: nwchem :queue_name
# label:nwchem-876.nw NWChem Job #876 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 1741021 ########################