Subject: Re: CCL:Oh Symmetry

From: "Li Zhenhua" <[email-masked]>
Date: Wed, 28 Jun 2000 22:32:00 +0800

You can use a loose tolerance to determine the symmetry in G98. Add
Iop(2/17=N), the default N is 7, you can try numbers smaller than 7 untill
the program say"OK, it is Oh symmetry".
Or you can try to write the Z-Matrix with the help of dummy atoms. But seems
a little complex following this way.

Zhenhua
----- Original Message -----
From: "Yubo Fan" <[email-masked]>
To: <[email-masked]>
Sent: Tuesday, June 27, 2000 10:57 PM
Subject: CCL:Oh Symmetry

> 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
> =============================================================
>
>
>
>
>
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