Subject: Oh Symmetry

From: Yubo Fan <[email-masked]>
Date: Tue, 27 Jun 2000 22:57:27 +0800

Hi, everyone,

I have a Keggin structure metal cluster anion, which has a Oh symmetry
>from its Monocrystal XRD. The problem is G98 couldn't get its Oh
symmetry when I do geometry optimization. Could anyone help me to write
the right Z-Matrix orientation, which can indicate the symmetry. I
attach the PDB file below.

Thanks in advance

Y. Fan

COMPND  Mo6O19.pdb
HETATM    1  O                   0.000   0.000   0.000
HETATM    2 Mo                   0.000   2.393   0.000
HETATM    3 Mo                  -2.393   0.000   0.000
HETATM    4 Mo                   0.000   0.000   2.393
HETATM    5 Mo                   0.000  -2.393   0.000
HETATM    6 Mo                   2.393   0.000   0.000
HETATM    7 Mo                   0.000   0.000  -2.393
HETATM    8  O                   0.000   4.123   0.000
HETATM    9  O                  -4.123   0.000   0.000
HETATM   10  O                   0.000   0.000   4.123
HETATM   11  O                   0.000  -4.123   0.000
HETATM   12  O                   4.123   0.000   0.000
HETATM   13  O                   0.000   0.000  -4.123
HETATM   14  O                  -1.887   1.887   0.000
HETATM   15  O                  -1.887   0.000   1.887
HETATM   16  O                   0.000   1.887   1.887
HETATM   17  O                   1.887  -1.887   0.000
HETATM   18  O                   1.887   0.000  -1.887
HETATM   19  O                   0.000  -1.887  -1.887
HETATM   20  O                   1.887   1.887   0.000
HETATM   21  O                   0.000   1.887  -1.887
HETATM   22  O                  -1.887   0.000  -1.887
HETATM   23  O                  -1.887  -1.887   0.000
HETATM   24  O                   0.000  -1.887   1.887
HETATM   25  O                   1.887   0.000   1.887
CONECT    2    8   14   16   20
CONECT    2   21
CONECT    3    9   14   15   22
CONECT    3   23
CONECT    4   10   15   16   24
CONECT    4   25
CONECT    5   11   17   19   23
CONECT    5   24
CONECT    6   12   17   18   20
CONECT    6   25
CONECT    7   13   18   19   21
CONECT    7   22
CONECT    8    2
CONECT    9    3
CONECT   10    4
CONECT   11    5
CONECT   12    6
CONECT   13    7
CONECT   14    2    3
CONECT   15    3    4
CONECT   16    2    4
CONECT   17    5    6
CONECT   18    6    7
CONECT   19    5    7
CONECT   20    2    6
CONECT   21    2    7
CONECT   22    3    7
CONECT   23    3    5
CONECT   24    4    5
CONECT   25    4    6
END

--
=============================================================
Yubo Fan                         Email: [email-masked]
Organic Synthesis Lab
The Department of Chemistry
Fudan University                 Phone: 8621-65648139
No. 220 Handan Road              Fax:   8621-65641740
Shanghai, 200433
P. R. China
=============================================================