You should add more memory, %mem=1GB is not enough. Try %mem=6GB or more and rerun your job. Good luck

Dear Shreyas Parbat

The initial geometry seems to be a bit weird (although you could converge the first SCF maybe you can get something wrong...)

Since you are far from the equilibrium geometry, I think it could be a good idea to perform a first optimization with a smaller basis (6-31G(d,p) would provide good results). Modify the angles to have a better initial geometry too. In this first job, try something like:

# opt freq b3lyp/6-31G(d,p)

If it works (and I think I'll do), you can submit a second job:

# opt=tight freq=raman b3lyp/6-311++G(d,p)

starting for the previously optimized structure.

With this second job, you are going to get the Raman at the desired level. If you get an error in one of these steps, we can check what is wrong.

Good luck!

Fernando

Thats quite atypical gaussian error, it might or not relate to memory or Linda.

I strongly recommend to use #P instead of # in the beginning of keyword line.

I agree to Fernando that geometry is not very nice and preoptimisation with smaller basis set is very usefull. I see no point in "calcall", and "geom=connectivity", first one timeconsuming and mostlikely useless here, second is simply useless.

Thanks for answering Fernando Aguilar-Galindo and Dmitry Sharapa !

I have simulated the same organic molecule with a different basis set. But the optimization did not converge. I am attaching two output files with different basis sets. Can you please go through this? And tell me what is the error I have done?

Job 1. Optimization Job - Ground State, DFT B3LYP-6-31G (d,p), 0 charge, Singlet

Job 2. Optimization Job - Ground State, DFT B3LYP-6-31G (d,p) ++, 0 charge, Singlet

Job 1 is mgopt1.gjf and out is mgopt1.out

Job 2 is mgopt2.gjf and out is mgopt2.out

I am attaching the results obtained herewith.

Thanks in advance!

Dear Shreyas Parbat

You didn't get any "Error termination" or errors related with the standard Gaussian execution. So maybe it's something related with the computer that you are using. Also, you have several optimization steps in both calculations, so I think it's not related with memory... Do you have some restriction in the time that the job can be running in the system?

Other comment, related with the system. Although the malachite green is usually described as molecule]+ + Cl]-, there is no covalent bond, so I would optimize the molecule with positive charge (without Cl-). I attach here the input I'd use.

Hope it helps

Fernando

As Fernando told, there is no clear "Error termination", still for troubleshouting it would be very helpfull to have #P instead of # at the beginning of keyword line, as I suggested before.

One of possible reasons of such sharp failure might be timelimit. +1 to F.

Another point is bad (planar) starting geometry, from which optimisation didn't manage to escape. Hydrogens of different phenyl rings has huge repulsion. Input suggested by Fernando is a bit better, distance between hydrogens is still too small but there should already be sufficient gradient that optimisation goes smoothly with dropping down few hundereds of kcal/mol.

Once again, I strongly discourage usage of "calcall" and find "connectivity" to be useless. Once again on this point input of Fernando is preferable (one can also add Freq=Noraman for frequencies).

I find suggestion to optimise without counterion highly reasonable. +1 to F.

Finally, I dont see need in such diffuse basis set as 6-31++g(d,p) but would

strongly recommend to use dispersion correction. G09 release C should have it.

Hi!

Try PSI4!

Optimization B3LYP/cc-pVDZ leads to

C -1.903036789413 -0.890038790843 2.808531933375

C -1.589140030795 0.329007995838 2.169228298134

C -1.923605958603 1.532710686811 2.827104361331

C -2.546806763333 1.517245142814 4.074896604678

C -2.842585036955 0.300237755528 4.697930923192

C -2.515748500971 -0.902150657631 4.061054152517

H -1.633407690856 -1.829661861482 2.324021186528

H -1.711439200096 2.483048028987 2.334008713234

H -2.809155069360 2.459576150386 4.561126307934

H -3.327740791399 0.288497037297 5.676576509037

H -2.734283967096 -1.855643228955 4.547124291107

C -0.935474862388 0.353379412422 0.845645405053

C -1.299289902901 -0.636431497467 -0.154990401401

C -2.618253097515 -1.140201148787 -0.285453222217

C -0.308843591110 -1.179127421292 -1.022040506957

C -2.947932836833 -2.085119377816 -1.241087996479

H -3.407077971500 -0.747947670462 0.359401000761

C -0.626465547498 -2.141791228672 -1.963741428412

H 0.742171237447 -0.883830604271 -0.914244285946

C -1.957540593169 -2.616943074671 -2.116525916636

H -3.983643362284 -2.412433315671 -1.317491716256

H 0.182479865067 -2.545147511997 -2.570663000640

N -2.274571102939 -3.560754416425 -3.061028850773

C -3.628660326276 -4.080512215232 -3.156752251215

H -4.358192804715 -3.286009113263 -3.395419366105

H -3.671288863873 -4.828472527723 -3.957744146166

H -3.952599984838 -4.566487622167 -2.218584051565

C -1.242169982963 -4.093981435192 -3.937911873293

H -1.699286346989 -4.798112188232 -4.643789302304

H -0.752603823352 -3.295053106635 -4.520658380979

H -0.457235260438 -4.630755532810 -3.375431089665

C 0.097367097813 1.276228553499 0.560168695545

C 0.387750604365 1.685266908413 -0.784091918324

C 1.019777359352 1.712642164828 1.568908980640

C 1.555383003370 2.306226731079 -1.117528817476

H -0.348987492826 1.483078200394 -1.562086917463

C 2.221253781626 2.276376119117 1.237710697370

H 0.821051719113 1.468862484655 2.613089191696

C 2.580761370632 2.513915410842 -0.134009933074

H 1.731700169462 2.582256945895 -2.153617178689

H 2.940257974226 2.474934045122 2.028530097494

N 3.797828108967 3.002100070571 -0.473508051205

C 4.894829598366 2.893004922857 0.487844273824

H 5.783997081962 3.375064927890 0.063254601914

H 4.654134195817 3.406355263011 1.428872312114

H 5.110014806298 1.825893454895 0.681682821671

C 4.207152558501 2.948348881018 -1.878427670192

H 5.208415011347 3.387162109269 -1.969394874929

H 4.219128349195 1.889556115200 -2.203532941399

H 3.524762889508 3.534935263522 -2.510114298499

CL 3.478905479138 -0.276160886804 -0.866039079042

Energy -1461.238047986

That is beautyful, correct triphenylmethane proppeler, slightly distorted because of chlorine, with correct planar amines. +1 to Oliver.

I have nothing against PSI4 and used it myself, but still, learning of new software should not be necessary in this case. I am pretty sure that same results can be obtained also with Gaussian or ORCA.