Subject: Summary: enforcing symmetry in MOPAC93

From: "DAVID W. EWING (216) 397-4742" <[email-masked]>
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
[email-masked]