Summary: enforcing symmetry in MOPAC93
- From: "DAVID W. EWING (216) 397-4742" <EWING (+ at +)
jcvaxa.jcu.edu>
- Subject: Summary: enforcing symmetry in MOPAC93
- Date: Wed, 13 Jul 1994 13:46:18 -0500 (EST)
Last week I asked the following question on CCL:
We cannot seem to enforce symmetry in some of our optimizations. Sample
input [and output are] given below. Any suggestions? Thank you in advance
for any thoughts anyone may have on this!
--------------------------------------------------------------
MNDO SYMMETRY EF
DI PERFLUORO METHYL ETHER
O
C 1.4 1
C 1.4 0 130 1 1 2
F 1.3 1 110 1 60 0 2 1 3
F 1.3 0 110 0 180 0 2 1 3
F 1.3 0 110 0 300 0 2 1 3
F 1.3 0 110 0 60 0 3 1 2
F 1.3 0 110 0 180 0 3 1 2
F 1.3 0 110 0 300 0 3 1 2
0 0.0 0 0 0 0 0 0 0 0
2, 1, 3
4, 1, 5, 6, 7, 8, 9
4, 2, 5, 6, 7, 8, 9
---------------------------------------------------
Thank you to the many folks who responded. The problem was simply too many
blank lines (only one is needed, the line of zeros counts as a blank line).
There is an error in the MOPAC93 manual on p. 49. The example there shows
two blank lines.
Dave Ewing
John Carroll University
ewing (+ at +) jcvaxa.jcu.edu