Fchk file size increased with Q-Chem 6.1?

The version of Q-Chem that I have available to use recently changed, from 5.4.2 to 6.1.0.

I noticed that the fchk files that were generated were far larger than similar calculations I’d done with 5.4.2, which was causing crashes and lags in both file downloading from the server, and opening fchk files in IQMol and Avogadro. A slew of routine geometry optimizations of a single molecular structure with ~45-60 atoms were now >1-2 GB vs <30,000 KB before.

So I repeated a job from a year ago to compare the outputs and confirmed that the output is twelve times larger.

Q-Chem 5.4.2: .fchk size 29,164 KB
Q-Chem 6.1.0: .fchk size 353,392 KB (12x larger)

I’m wondering if this is a known issue or if it’s an error with the way I am setting up my job, which I haven’t really changed since version 4.3. Code is below.

$molecule
0 1
  S    0.0000000    0.8708676    4.5146996
  S    0.0000000   -0.8708676   -4.5146996
  O    0.0000000   -2.7326125    0.7102731
  O    0.0000000    2.7326125   -0.7102731
  N    0.0000000   -1.6738649   -1.3137909
  N    0.0000000    1.6738649    1.3137909
  C    0.0000000   -0.3614615    5.6460896
  C    0.0000000   -0.1820319    7.0707732
  C    0.0000000   -1.5738405    4.9834743
  H    0.0000000   -2.5322124    5.4867370
  C    0.0000000   -1.4383224    3.5895018
  H    0.0000000   -2.3048142    2.9618385
  C    0.0000000   -0.1136777    3.1389418
  C    0.0000000    0.3597188    1.7169846
  C    0.0000000   -0.4257866    0.5618668
  C    0.0000000    0.4257866   -0.5618668
  C    0.0000000   -1.7054249    0.0589762
  C    0.0000000    1.7054249   -0.0589762
  C    0.0000000   -0.3597188   -1.7169846
  C    0.0000000    0.1136777   -3.1389418
  C    0.0000000    1.4383224   -3.5895018
  H    0.0000000    2.3048142   -2.9618385
  C    0.0000000    1.5738405   -4.9834743
  H    0.0000000    2.5322124   -5.4867370
  C    0.0000000    0.3614615   -5.6460896
  C    0.0000000    0.1820319   -7.0707732
  C    0.0000000    2.8728340    2.1558402
  H   -0.9120088    2.8906154    2.7877226
  H    0.0000000    3.7980524    1.5420098
  H    0.9120088    2.8906154    2.7877226
  C    0.0000000   -2.8728340   -2.1558402
  H    0.0000000   -3.7980524   -1.5420098
  H    0.9120088   -2.8906154   -2.7877226
  H   -0.9120088   -2.8906154   -2.7877226
  N    0.0000000   -0.0376848    8.2188481
  N    0.0000000    0.0376848   -8.2188481
$end

$rem
	JOBTYPE Opt
	EXCHANGE B3LYP
	BASIS 6-31G*
	xc_grid 	000075000302
	SCF_CONVERGENCE  =  9
	SCF_MAX_CYCLES  =  500
	THRESH  =  12
	IQMOL_FCHK = TRUE
$end

$comment
	geometry optimization
$end

The .fchk file is human-readable ASCII. Can you tell what data are responsible for the larger file size?

The contents are mostly similar from what I can tell, except the occurrence of the multipole matrices in the v6.1.0 file, of which there are 135 separate iterations i.e. (1,0,0), (0,1,0) etc.

[ The two lines diverge at line 403, which occurs after a readout of coordinates of each shell…
v6.1.0: Current cartesian coordinates (second instance)
v5.4.2: Overlap matrix (first instance) ]

Is there a way to turn off saving the multipole matrices?

My primary interest is to get the orbital energies, surfaces, and Mulliken charges from the optimized geometry.