% ================================================================

% This file was generated by Gabedit

% ================================================================
%---------------------------------------------------------------% Molecule specification
molecule<Molecule>:(
symmetry = auto
unit = angstrom
{ atoms geometry } = {
C [ -6.848241 6.415637 -12.291088 ]
C [ -6.542226 6.010006 -10.840877 ]
C [ -5.201946 5.235430 -10.769982 ]
C [ -5.611185 6.714893 -13.156358 ]
C [ -4.197420 5.953568 -11.719923 ]
C [ -2.094636 6.107461 -12.043515 ]
C [ -1.207384 6.794502 -10.987723 ]
C [ -1.132164 5.158469 -12.809417 ]
C [ 0.477392 6.659035 -12.872475 ]
C [ -0.090970 7.548300 -11.742108 ]
C [ 2.794248 9.334556 -10.334163 ]
C [ -6.050739 6.726958 -14.616874 ]
C [ -4.755248 2.963051 -10.642826 ]
C [ -5.024316 1.596602 -11.262055 ]
C [ -1.958539 4.368087 -13.826408 ]
O [ -3.054793 5.515728 -11.537935 ]
O [ -4.614446 6.021678 -12.894879 ]
O [ -0.132644 5.679476 -13.337857 ]
O [ 1.493115 9.683488 -12.309014 ]
O [ -3.971127 3.067157 -9.698625 ]
O [ -5.347686 7.441587 -15.328441 ]
O [ -2.323392 3.272918 -13.402770 ]
O [ -7.497492 5.520101 -10.239254 ]
O [ -0.810305 6.030823 -10.102596 ]
C [ 1.671990 8.989825 -11.306783 ]
N [ 0.942172 7.915490 -10.966823 ]
N [ -5.400556 3.983378 -11.228063 ]
H [ -7.863359 6.599961 -12.642464 ]
H [ -7.091219 7.039190 -14.706056 ]
H [ -5.966904 5.710320 -15.000841 ]
H [ -3.937207 7.808742 -14.879715 ]
H [ -6.099508 1.417841 -11.258513 ]
H [ -4.773758 1.641820 -12.321889 ]
H [ -4.474636 0.808598 -10.747368 ]
H [ -6.018335 3.817530 -12.009609 ]
H [ -7.255323 4.602016 -9.045966 ]
H [ -6.324050 6.940847 -10.317549 ]
H [ 1.360691 7.011971 -13.404612 ]
H [ -2.733991 3.122271 -11.941743 ]
H [ -2.858289 4.950304 -14.025964 ]
H [ -1.401764 4.233058 -14.753624 ]
H [ -0.757652 4.450590 -12.070104 ]
H [ -2.468302 6.868808 -12.728305 ]
H [ -4.184514 6.996312 -11.402621 ]
H [ -1.680050 4.856500 -9.666503 ]
H [ -1.827609 7.537655 -10.486778 ]
H [ 1.136348 7.418850 -10.109110 ]
H [ 3.735001 9.359277 -10.884049 ]
H [ 2.662360 10.364386 -10.002417 ]
H [ 2.827679 8.636383 -9.497812 ]

H [ -0.442523 8.455576 -12.233293 ]

H [ -5.309959 7.723474 -12.873458 ]
H [ -4.783912 5.184989 -9.764670 ]
}
)
%---------------------------------------------------------------% Basis set specification
basis<GaussianBasisSet>: (
molecule = $:molecule
name = "STO-2G"
)
%---------------------------------------------------------------% Guess wave function
guess_wavefunction<CLHF>: (
total_charge = 0
molecule = $:molecule
memory = 16000000
basis<GaussianBasisSet>: (
molecule = $:molecule
name = "STO-2G"
)
)
%---------------------------------------------------------------% Method for computing the molecule's energy
mole<CLHF>: (
total_charge = 0
molecule = $:molecule
memory = 16000000
print_npa = yes
print_nao = yes
basis = $:basis
guess_wavefunction = $:guess_wavefunction
)
%---------------------------------------------------------------% Optimizer object for the molecular geometry
opt<EFCOpt>: (
function = $:mole
transition_state = yes
mode_following = yes
max_iterations = 40
update<PowellUpdate>: ()
convergence<MolEnergyConvergence>: (
energy = $:mole
cartesian = yes
)
)
%---------------------------------------------------------------% vibrational frequency input
freq<MolecularFrequencies>: (
molecule = $:molecule
debug = 1
)
mpqc: (
do_gradient = no
optimize = yes
restart = no
checkpoint = no
savestate = no
mole = $:mole
opt = $:opt

freq = $:freq
)
%----------------------------------------------------------------