Vector Setting Error #2853
Description
The following input file raises the error: Cannot set element 12 since there are only 12 elements. Somewhere, Psi is trying to set a non-existing vector element. I'm very curious why tests didn't catch this.
memory 2 GB
molecule {
0 1
C 1.741722 -1.200108 -0.733703
C 1.723351 -1.235440 0.673033
C 1.741208 -0.034341 1.406196
C 1.720430 1.201594 0.733472
C 1.738484 1.236058 -0.673301
C 1.720301 0.035400 -1.407211
H 1.811924 -2.125930 -1.299462
H 1.810840 -2.187236 1.191603
H 1.810814 -0.061176 2.490913
H 1.805598 2.126733 1.298598
H 1.806257 2.188975 -1.192470
H 1.805027 0.062415 -2.491005
--
2 1
Ba -1.306490 -0.000406 0.000195
}
basis {
assign jun-cc-pVDZ
assign Ba GENECP
[GENECP]
cartesian
****
Ba 0
S 3 1.00
0.8699000 -2.2549747
0.6676000 2.5145786
0.1982000 0.5775184
S 4 1.00
0.8699000 2.0391383
0.6676000 -2.3717712
0.1982000 -1.2758006
0.0823000 1.1703346
S 1 1.00
0.0231000 1.0000000
P 3 1.00
1.6050000 -0.1626403
0.4790000 0.6971289
0.1818000 0.4505107
P 2 1.00
0.1804000 -0.2642537
0.0476000 1.1347212
P 1 1.00
0.0192000 1.0000000
****
}
energy('sapt0')
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