Information needed by program MOPETE and Jmol can be written to a formatted file, <name>.mgf, by using the keyword GRAPHF.
For an example of a Jmol display of formaldehyde, see: CH2O
The layout of the data generated by GRAPHF is as follows::
Block 1, 1 line: Number of atoms (5 characters), plain text: "MOPAC-Graphical data",
and version number
Block 2, 1 line per atom: Atom number (4 characters), Cartesian coordinates (3
sets of 12 characters), net atomic charge (9 characters)
Block 3, 1 line per atom: Orbital exponents for "s", "p", and "d" Slater orbitals. (3 sets of 11 characters)
Block 4, All the molecular orbital coefficients in
the order M.O. 1, M.O.2, etc. (5 data per line, 15 characters per datum, FORTRAN
format: 5d15.8) The number of values in this block is equal to the square
of the number of orbitals.
Block 5, Lower half of the inverse-square-root of overlap matrix. The
number of values in this block is equal to (number of orbitals*(number of orbitals + 1))/2.
Block 6, Eigenvalues (9 characters) and occupancies (2 characters) of the M.O.s,
and a counter (ignore)
Block 7, The word "Keywords:" followed by all the keywords used by MOPAC
Here is an example of the formatted graphical output for formaldehyde:
4 MOPAC-Graphical data Version 2007.7.156W 8 0.0000000 0.0000000 0.0000000 -0.4225 6 1.2108153 0.0000000 0.0000000 0.2364 1 1.7927832 0.9304938 0.0000000 0.0931 1 1.7927832 -0.9304938 0.0000000 0.0931 5.4217510 2.2709600 0.0000000 2.0475580 1.7028410 0.0000000 1.2686410 0.0000000 0.0000000 1.2686410 0.0000000 0.0000000 0.72990985D+00 0.34171335D+00-0.19374693D-15 0.54377670D-15 0.45669941D+00 -0.33435297D+00-0.27755576D-15 0.13737285D-14 0.12267301D+00 0.12267301D+00 0.45424800D+00-0.23179137D+00 0.31658703D-16-0.26435458D-14-0.60169277D+00 -0.33466696D+00 0.66613381D-15-0.67319691D-14-0.36461990D+00-0.36461990D+00 -0.24096393D-15-0.18185797D-16-0.50244609D+00 0.12998172D-13-0.33007180D-15 -0.10049199D-15-0.68168942D+00 0.17933349D-13-0.37606346D+00 0.37606346D+00 -0.43340632D+00 0.68895964D+00 0.37047188D-15-0.84851588D-13-0.43845362D-01 -0.47440245D+00 0.41633363D-15-0.64902343D-13-0.23506752D+00-0.23506752D+00 0.44516789D-13-0.72063092D-13-0.21470630D-13-0.81949389D+00 0.12158810D-13 0.54042566D-13-0.15068204D-13-0.57308792D+00 0.23952170D-13 0.23876692D-13 0.35735304D-15-0.34520997D-15 0.84565001D+00-0.22228335D-13 0.24980018D-15 -0.34694470D-15-0.25935442D+00 0.62764233D-14-0.32985705D+00 0.32985705D+00 0.16389881D-14-0.35679314D-14 0.15146189D-13 0.57308792D+00 0.13409761D-13 0.10193538D-13-0.22014771D-13-0.81949389D+00-0.79041107D-14-0.86303860D-14 0.11479452D+00 0.39476332D+00 0.44741771D-14 0.51532251D-14-0.65360634D+00 0.87827921D-01-0.14821477D-13-0.16346726D-13 0.44501076D+00 0.44501076D+00 -0.24468662D+00-0.44609560D+00-0.14069759D-13 0.35732089D-14 0.16364179D-01 -0.73718023D+00 0.52423343D-13-0.11413266D-13 0.31418521D+00 0.31418521D+00 0.20976276D-13 0.42237047D-13-0.18006664D+00 0.50732138D-14-0.16209256D-13 0.57287508D-13 0.68413070D+00-0.18474934D-13-0.49977054D+00 0.49977054D+00 0.10196267D+01 0.40054833D-01 0.10920846D+01 0.85750152D-15 0.11888902D-14 0.10190736D+01 0.71659852D-15 0.12796171D-14 0.16599177D-14 0.10170846D+01 -0.45740611D-01-0.17793295D+00-0.40404331D-14-0.49341528D-14 0.12185877D+01 0.11293286D+00 0.19305307D+00-0.36900138D-14-0.44426269D-14 0.52644247D-01 0.11269900D+01 -0.72340703D-14-0.77045179D-14-0.12640479D+00-0.67769893D-14 0.58981014D-14 -0.72147181D-15 0.12120691D+01 -0.48273961D-14-0.59693754D-14-0.47569905D-14-0.10798284D+00 0.10678472D-13 0.37625447D-14-0.31733256D-14 0.10170846D+01 -0.14856782D-01-0.17687973D-01 0.24197372D-01 0.47201684D-15-0.26124232D+00 -0.16391581D+00-0.30192832D+00-0.53944178D-14 0.12216511D+01 -0.14856782D-01-0.17687973D-01-0.24197372D-01-0.33803516D-14-0.26124232D+00 -0.16391581D+00 0.30192832D+00-0.19963219D-13-0.72366597D-01 0.12216511D+01 -32.0037 2 1 -23.5573 2 2 -17.1753 2 3 -15.1402 2 4 -14.7591 2 5 -10.2036 2 6 0.0321 0 7 4.0856 0 8 4.4599 0 9 4.7427 0 10 Keywords: PM6 SYMMETRY GRAPHF