Gaussian-step

* Added the number of steps for the optimizations to the results that can be output
to tables, variables, etc.

* Updated to new calculation handling, with ~/SEAMM/gaussian.ini controlling access
to the installed version of Gaussian on the machine.
* Added energy and gradients to results to support general use in e.g. energy scans.

* Switched to using the new way to run executables, which supports containers.
* Added an option to just write the input file, without running
Gaussian. This is useful for debugging, and for running Gaussian
on a remote server.

* Fixed a problem with handling the functional if it was a variable rather than a
specific functional.
* Fixed a problem parsing the FChk file. For exponents > 99 the FORTRAN format used
in Gaussian grops the "E", resulting in numbers like 0.947-104 that caused a
problem when trying to read them.

* The plots of the HOMO and LUMO were shifted by one orbital due to some code
counting from 1 and other, from 0. Sigh.
* The output to Job.out was inadvertently truncated.

2023.10.7 Added structure file for plots of density and orbitals.
* Always write the current structure as 'structure.sdf' in the directory where the
cube files for orbitals and densities are written. The Dashboard picks up this
file to render the structure along with the surfaces.

* Now support HF, DFT, MP4, CCD & CCSD, CBS-x, and Gn methods
* Added PBE, PBE-98, PBE0, and HSE06 functionals
* Added analysis of HOMO/LUMO gap energy
* Added plotting of orbitals and densities
* Added otuput of atomic charges and spins, and placing them on the configuration.
* Added ability to control the system/configuration update