Init_matrix : allocation error Could not converge geometry optimization in 0 iterations

1

Hi I’m getting allocation error and could not converge geometry in 0 iterations. My input file contains the following:

memory 500 mb
set basis 6-31g**
set optking { opt_coordinates = cartesian }

molecule chcl {
Cl 0.7796000000 0.2288000000 0.1645000000
C 0.9471000000 0.9465000000 0.3434000000
C 0.4471000000 0.5535000000 0.6566000000
C 0.0529000000 0.4465000000 0.1566000000
C 0.5529000000 0.0535000000 0.8434000000
C 0.9001000000 0.0666000000 0.6727000000
H 0.8700000000 0.8890000000 0.4120000000
H 0.3700000000 0.6110000000 0.5880000000
H 0.1300000000 0.3890000000 0.0880000000
H 0.6300000000 0.1110000000 0.9120000000
H 0.0120000000 0.8880000000 0.2660000000
H 0.5120000000 0.6120000000 0.7340000000
H 0.9880000000 0.3880000000 0.2340000000
H 0.4880000000 0.1120000000 0.7660000000
H 0.9160000000 0.0180000000 0.2470000000
H 0.4160000000 0.4820000000 0.7530000000
H 0.0840000000 0.5180000000 0.2530000000
H 0.5840000000 0.9820000000 0.7470000000
H 0.8180000000 0.0080000000 0.6950000000
H 0.3180000000 0.4920000000 0.3050000000
N 0.9955000000 0.9963000000 0.5575000000
O 0.1222000000 0.1085000000 0.1167000000
}

optimize(‘blyp’)

2

Thanks for the report. I’ve forwarded this to the developers in charge of the optimizer. Sadly, I don’t understand what the problem here is. This file should work.

3

…And the optimizer developers point out that your geometry is unphysical. Please start from a more reasonable geometry in units of Angstroms.

4

Hi. For the geometry, i got mine from: Search Results - Access Structures

why is it missing one H?

and um i tried to generate input file for quantum espresso to try and i got like coordinates (crystal) for 84 atoms.

which one do i use? i’m just trying to get the optimized geometry for choline chloride.

thank you.

(also sorry, i’m new to this)

5

um the CHOCHL01 i meant

6

I’m not familiar with Quantum Espresso, CCDC filetypes, or crystal structures.

Psi expects bond lengths to be in units of Angstroms. The coordinates in that file are most definitely not in units of Angstoms. The molecule is much too compressed. This StackExchange post may be helpful, but I promise nothing.