Hello everyone,

I am running a DFT calculation on a cationic molecule that was optimized in the gas phase, and I am trying to calculate frequencies in a solvent. My problem is that my calculation stops almost immediately without any error message. I tried both increasing and lowering the %mem and %nprocshared, but it doesn’t seem to make any difference. It also doesn’t seem to be a problem of free memory. I will add the start of the input file and the output file.

Any suggestions are greatly appreciated.

The input file:

%nprocshared=4

%mem=4GB

%chk=posmetabutylsolvent.chk

# freq geom=connectivity scrf=(cpcm,solvent=chloroform) bp86 def2svp empiricaldispersion=gd3 scf=xqc

Title card required

1 1

The outputfile (log) ends in:

Error on total polarization charges = 0.01698

SCF Done: E(RB-P86) = -1697.90030406 A.U. after 18 cycles

NFock= 18 Conv=0.22D-08 -V/T= 2.0122

QCSCF skips out because SCF is already converged.

Range of M.O.s used for correlation: 1 778

NBasis= 778 NAE= 139 NBE= 139 NFC= 0 NFV= 0

NROrb= 778 NOA= 139 NOB= 139 NVA= 639 NVB= 639

Number of processors reduced to 2 by ecpmxn.

Symmetrizing basis deriv contribution to polar:

IMax=3 JMax=2 DiffMx= 0.00D+00

G2DrvN: will do 82 centers at a time, making 1 passes.

Calling FoFCou, ICntrl= 3507 FMM=T I1Cent= 0 AccDes= 0.00D+00.