Hello!
I’m trying to optimize the organic molecules consisted with N, C and H, made by combinatorial method. But, I got the error when Q-Chem read my input files.
I think I have some missing points, but unfortunately I have no idea. If you suggest some advices, it will be great help!
The error message is as follows.
***ERROR*** Coordinates do not transform within specified threshold of.10000D-04
Q-Chem fatal error occurred in module 0, line 242:
Problem in GetRot
This is one of the examples of my input.
$molecule
0 1
C -5.380380 0.173081 -0.148896
C -4.657705 -0.995091 -0.308644
N -3.308758 -1.062589 -0.249102
C -2.620561 0.091484 -0.017511
C -1.141929 -0.013442 0.042517
C -0.474376 -1.226211 -0.127684
C 0.921360 -1.271206 -0.061870
C 1.640102 -0.099171 0.174368
N 3.062602 -0.095312 0.249861
C 3.877527 1.000043 0.478175
C 5.196037 0.599075 0.479663
C 5.209176 -0.788039 0.245519
C 3.898333 -1.189711 0.108552
C 0.904755 1.068776 0.333414
N -0.450538 1.135634 0.273430
C -3.287095 1.307338 0.153264
C -4.678735 1.346442 0.086668
H -6.462815 0.168567 -0.206608
H -5.159349 -1.940455 -0.495084
H -1.034340 -2.139359 -0.311739
H 1.399785 -2.234742 -0.199826
H 3.476282 1.991738 0.624954
H 6.052005 1.243711 0.633833
H 6.076978 -1.432105 0.182138
H 3.512194 -2.180339 -0.079473
H 1.363014 2.033821 0.520906
H -2.728576 2.220652 0.337271
H -5.204992 2.287413 0.218286
$end
$rem
JOB_TYPE opt
METHOD B3LYP
BASIS 6-31G
MAX_SCF_CYCLES 100
MEM_TOTAL 80000
$end