#!/bin/bash

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

ATOMS
     1 C       0.454505   -0.893105   -4.450766      1       2       3
     2 C       0.745877    0.216424   -3.604893      4       5       6
     3 C       0.575007    0.075204   -2.183103      7       8       9
     4 C       0.117333   -1.177279   -1.644728     10      11      12
     5 C      -0.159370   -2.257121   -2.536143     13      14      15
     6 C       0.010559   -2.100060   -3.910136     16      17      18
     7 C       0.852451    1.179044   -1.309977     19      20      21
     8 C       0.663477    1.042128    0.115744     22      23      24
     9 C       0.230031   -0.215094    0.607969     25      26      27
    10 C      -0.038652   -1.283798   -0.242464     28      29      30
    11 C       1.196631    1.461346   -4.114092     31      32      33
    12 C       1.468350    2.528962   -3.273434     34      35      36
    13 C       1.305414    2.425878   -1.869463     37      38      39
    14 C       1.557515    3.526244   -0.990785     40      41      42
    15 C       1.349004    3.394032    0.371918     43      44      45
    16 C       0.914516    2.189944    0.956919     46      47      48
    17 C       0.568952    2.182535    2.405988     49      50      51
    18 C       2.280843    0.881062    5.599524     52      53      54
    19 C       1.342124    1.487138    4.699939     55      56      57
    20 N       1.599533    1.568320    3.380100     58      59      60
    21 C       2.012736    0.815281    6.950196     61      62      63
    22 C       0.816006    1.340045    7.466704     64      65      66
    23 C      -0.119486    1.934551    6.601665     67      68      69
    24 C       0.122950    2.011155    5.247798     70      71      72
    25 C       2.857109    1.080792    2.826312     73      74      75
    26 H       0.610867    1.283098    8.535095     76      77      78
    27 H      -1.048743    2.340037    7.001497     79      80      81
    28 H      -0.612172    2.472010    4.596068     82      83      84
    29 H       3.206302    0.464108    5.211098     85      86      87
    30 H       2.735578    0.348725    7.619025     88      89      90
    31 H       2.926151   -0.007300    2.947716     91      92      93
    32 H       2.858559    1.324949    1.760838     94      95      96
    33 H       3.705175    1.565677    3.324703     97      98      99
    34 H      -0.354203    1.621443    2.605420    100     101     102
    35 H       0.436424    3.209592    2.770334    103     104     105
    36 H       1.509431    4.266042    1.016314    106     107     108
    37 H       1.885522    4.478508   -1.412553    109     110     111
    38 H       1.810075    3.479901   -3.691510    112     113     114
    39 H       1.324940    1.567891   -5.195192    115     116     117
    40 H       0.582119   -0.782979   -5.530495    118     119     120
    41 H      -0.209111   -2.937835   -4.578615    121     122     123
    42 H      -0.509602   -3.207470   -2.126329    124     125     126
    43 H      -0.381999   -2.235286    0.173225    127     128     129
    44 H       0.086261   -0.361288    1.682036    130     131     132
END

BASIS
type TZP
core None
createoutput acetone-SOC
END

XC
  HYBRID CAMY-B3LYP
  XCFUN
  RANGESEP GAMMA=0.35 ALPHA=0.19 BETA=0.46
END

RELATIVISTIC Scalar ZORA

TDA

EXCITATIONS
Davidson
End
lowest 5
NTO
DESCRIPTORS
END

SOPERT
End

NumericalQuality Good

eor
