Basis set format in Gaussian

Ok, so this hasn't anything to do with Gaussian in particular, those basis sets are used by all
software doing such calculations.
So in a basis set you got your orbitals defined for certain atoms, if you select a basis set on the basis
set exchange site you can see which atoms are included. For your calculation you need to choose a
basis set which has all te atoms defined you got in your molecule. In addition most software let's
you use different basis sets for different atom types, so you can define a basis set for each atom
type.
How do these basis sets look like? If you look at such a basis set in the gaussian format you see
different sections like this:
****
C 0
S 6 1.00
3047.5249000 0.0018347
457.3695100 0.0140373
103.9486900 0.0688426
29.2101550 0.2321844
9.2866630 0.4679413
3.1639270 0.3623120
SP 3 1.00
7.8682724 -0.1193324 0.0689991
1.8812885 -0.1608542 0.3164240
0.5442493 1.1434564 0.7443083
SP 1 1.00
0.1687144 1.0000000 1.0000000
****

Now the "C 0" in the first line stands for carbon, so your program now reads the following lines as
basis set for carbon atoms, that's how it knows which basis is for which atom. The 0 behind it just
ends a list. This is from 6-31G, so we should have 6 core functions, and two valence orbitals, one
with 3 functions, one with 1 function. Those are the 3 sections starting with S 6, SP 3 and SP 1. The
number describes how many functions, S stands for S orbitals (ofc in the core of a carbon there's
only a S-orbital) and 1.00 is a scaling factor. Then there are 6 lines with the actual values used for
the gaussian functions, first is the exponent, then the s-coefficient, then p-coefficient.
So then there are the valence functions titled here with SP, which just means we are using the same
exponent for the S and P orbitals.

https://www.reddit.com/r/chemistry/comments/5kw0yj/basis_set_format_in_gaussian/
How do you calculate the energy of frontier
orbitals (HOMO, LUMO)?

in your Gaussian output (SCF energy output), you can find the output of the following form
SCF Done: E(RB3LYP) = -741.699156513 A.U. after 15 cycles
Convg = 0.1921D-08 -V/T = 2.0025
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -88.89929 -19.17938 -19.12436 -10.33327 -10.23018
Alpha occ. eigenvalues -- -10.21877 -10.20127 -10.19645 -7.98732 -5.94994
Alpha occ. eigenvalues -- -5.94587 -5.94367 -1.11905 -1.02012 -0.92076
Alpha occ. eigenvalues -- -0.76958 -0.76331 -0.66963 -0.58858 -0.57383
Alpha occ. eigenvalues -- -0.54383 -0.49192 -0.47127 -0.46296 -0.42282
Alpha occ. eigenvalues -- -0.41810 -0.40716 -0.40654 -0.36804 -0.33336
Alpha occ. eigenvalues -- -0.29481 -0.27556 -0.26765
Alpha virt. eigenvalues -- -0.06849 -0.01261 -0.00504 0.00443 0.01166
Alpha virt. eigenvalues -- 0.02175 0.02593 0.03787 0.04441 0.04811
Alpha virt. eigenvalues -- 0.05780 0.07331 0.07741 0.08277 0.08342
Alpha virt. eigenvalues -- 0.09257 0.09653 0.10834 0.11928 0.11981
Alpha virt. eigenvalues -- 0.12016 0.13247 0.13575 0.14358 0.14519
Alpha virt. eigenvalues -- 0.15106 0.15923 0.16972 0.17283 0.18446
Alpha virt. eigenvalues -- 0.19691 0.21071 0.22042 0.22920 0.23077
Alpha virt. eigenvalues -- 0.23299 0.24563 0.25722 0.28248 0.28266
Alpha virt. eigenvalues -- 0.29223 0.29706 0.31029 0.32658 0.32678
Alpha virt. eigenvalues -- 0.33050 0.33793 0.35953 0.37413 0.39726
Alpha virt. eigenvalues -- 0.42271 0.42983 0.45915 0.48228 0.50529
Alpha virt. eigenvalues -- 0.52012 0.52509 0.55182 0.55584 0.56995
Alpha virt. eigenvalues -- 0.58133 0.60009 0.60169 0.62936 0.65119
Alpha virt. eigenvalues -- 0.70393 0.71533 0.71819 0.72168 0.75745
Alpha virt. eigenvalues -- 0.77192 0.78421 0.79683 0.82432 0.83749
Alpha virt. eigenvalues -- 0.85433 0.87128 0.87500 0.92017 0.94824
Alpha virt. eigenvalues -- 0.98009 0.98584 1.00527 1.03454 1.05107
Alpha virt. eigenvalues -- 1.05442 1.07859 1.08191 1.12362 1.15067
Alpha virt. Eigenvalues -- 1.19520 1.23108 1.23558 1.24969 1.32004

in this form, the last value in the Alphha Occ.eigenvalues gives the HOMO energy and the first
value in the Alpha Virt.eigenfunction gives LUMO energy.
https://www.researchgate.net/post/How_do_you_calculate_the_energy_of_frontier_orbitals_HOMO
_LUMO

The next important part are the molecular orbital coefficients of your basis functions and orbital
energies
given as follows:
Molecular Orbital Coefficients:
1
(A1G)--O
Eigenvalues --
2
(A1G)--O
345
OOO
-20.66244 -1.18574 -0.54738 -0.17381 -0.17381
1S 0.99606 -0.23269 0.00000 0.00000 0.00000
2 2S 0.01974 0.55314 0.00000 0.00000 0.00000
3 2PX 0.00000 0.00000 0.67821 0.00000 0.00000
4 2PY 0.00000 0.00000 0.00000 0.71167 0.00000
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.71167
6 3S -0.00476 0.53690 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.46964 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.43106 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.43106

The first line gives you the orbital number, the second line is the symmetry information, and
whether it is
occupied or not. "O" means occupied. Then you have the orbital energies followed by the
coefficients of
your basis functions.

Computational Chemistry book1-template Page number – 24