CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...
- From: Roy Jensen <JensenRH .. MacEwan.ca>
- Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for
iodine...
- Date: Mon, 06 Dec 2010 10:27:51 -0700
Sent to CCL by: Roy Jensen [JensenRH\a/MacEwan.ca]
Small error on my part...I incorrectly read the input orientation as
-0.92 and 1.78 Å (totaling 2.70 Å). In fact, the conversion to
standard orientation is correct -- but the bond length is actually
converging to 0.86 Å -- a tad small for I2!
**************************
(Enter /global/scratch/software/gaussian/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 53 0 0.000000 0.000000 0.919904
2 53 0 0.000000 0.000000 1.780096
---------------------------------------------------------------------
Stoichiometry I2
Framework group D*H[C*(I.I)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 53 0 0.000000 0.000000 0.430096
2 53 0 0.000000 0.000000 -0.430096
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 10.7645060 10.7645060
Leave Link 202 at Sun Dec 5 10:09:11 2010, MaxMem= 33554432 cpu:
0.0
**************************
Thanks,
Dr. Roy Jensen
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Chemistry, Grant MacEwan University
Room 5-172J, 10700-104 Avenue
Edmonton, AB T5J 4S2
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