#!/bin/bash

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

ATOMS
   1.C         0.269640   -1.086020   -4.201326
   2.C         0.651695    0.090868   -3.456272
   3.C         0.545784    0.081689   -2.022702
   4.C         0.062007   -1.091359   -1.356663
   5.C        -0.305999   -2.238588   -2.151252
   6.C        -0.199206   -2.217248   -3.542437
   7.C         0.907090    1.237518   -1.267281
   8.C         0.780713    1.235103    0.167475
   9.C         0.322836    0.061791    0.787676
  10.C        -0.039750   -1.077662    0.044809
  11.C         1.118715    1.245773   -4.101196
  12.C         1.476800    2.383910   -3.357224
  13.C         1.377135    2.400438   -1.957281
  14.C         1.717852    3.572472   -1.190137
  15.C         1.575331    3.574694    0.194570
  16.C         1.111604    2.459799    0.897820
  17.C         0.831563    2.584377    2.371492
  18.C         2.263638    0.925150    5.479720
  19.C         1.353190    1.484823    4.531805
  20.N         1.745557    1.824243    3.261997
  21.C         1.832875    0.473308    6.724093
  22.C         0.493238    0.580415    7.119101
  23.C        -0.404884    1.181588    6.226547
  24.C         0.002917    1.638728    4.977788
  25.C         3.166685    1.915763    2.948547
  26.H         0.161967    0.223795    8.095601
  27.H        -1.454255    1.306678    6.506391
  28.H        -0.739608    2.109998    4.338239
  29.H         3.316326    0.813451    5.226224
  30.H         2.566770    0.027794    7.400493
  31.H         3.721362    1.048054    3.319344
  32.H         3.287729    1.932424    1.862745
  33.H         3.622361    2.839919    3.355343
  34.H        -0.187303    2.220166    2.549735
  35.H         0.860659    3.656151    2.646964
  36.H         1.803213    4.499469    0.733257
  37.H         2.058351    4.460244   -1.726085
  38.H         1.831284    3.273066   -3.882990
  39.H         1.197691    1.257419   -5.190174
  40.H         0.355121   -1.061917   -5.289338
  41.H        -0.486627   -3.096132   -4.123766
  42.H        -0.677147   -3.130267   -1.643084
  43.H        -0.410434   -1.974403    0.545852
  44.H         0.234390    0.023884    1.874823
END

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


XC
  HYBRID CAMY-B3LYP
  XCFUN
  RANGESEP GAMMA=0.34 ALPHA=0.19 BETA=0.46
END

RELATIVISTIC Scalar ZORA

TDA

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
