#! psi4 CIS calculation, large basis, CIS

memory 28 gb

molecule mon24 {
    Cl   0.700073  -2.280100  -0.482355
     C   0.125906  -2.252999   1.141998
     C   0.648827  -3.232031   1.972509
     C  -0.836644  -1.334384   1.588242
     C   0.235756  -3.280856   3.291430
     H   1.363429  -3.952167   1.586980
     C  -1.282861  -1.471172   2.910563
     C  -1.530614  -0.312299   0.752493
    Cl   1.013991  -4.434409   4.332136
     C  -0.758589  -2.427586   3.763462
     H  -2.054668  -0.793137   3.270704
     O  -2.734134  -0.188875   0.783162
     N  -0.740234   0.448993  -0.120840
     H  -1.118466  -2.499602   4.781728
     C  -1.199475   0.925849  -1.372168
     C   0.635003   0.763584  -0.015658
     C  -0.102236   1.455220  -2.083083
     C  -2.482041   0.921186  -1.915107
     C   1.507809   0.603650   1.060507
     C   1.053888   1.366180  -1.218249
     C  -0.277498   1.957651  -3.372235
     C  -2.641717   1.468020  -3.188242
     H  -3.324729   0.527789  -1.359628
     H   1.188431   0.156798   1.996520
     C   2.822210   1.038786   0.894293
     C   2.366357   1.818181  -1.355588
     H   0.568913   2.355005  -3.928710
     C  -1.568193   1.960547  -3.923967
     H  -3.634937   1.485360  -3.627151
     C   3.248540   1.643013  -0.294837
     H   3.538095   0.898754   1.700532
     H   2.686694   2.306894  -2.273781
     H  -1.716142   2.364338  -4.930886
     H   4.273736   1.981160  -0.377888
 symmetry c1
}


set {
    basis 6-311++G**
    follow_root 1
    num_roots 2
    freeze_core True
}

energy('ci1')
gradient('ci1')