<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Reddy,<div><br></div><div>if you look carefully at your cartesian coordinates below, you'll see there are some symmetry contaminations (line 1, x; line 5, x). Clean up the coordinates</div><div>and Molpro should then recognize C2 symmetry.</div><div><br></div><div>regards,</div><div><br></div><div>Kirk</div><div><br><div><div>On Mar 30, 2009, at 10:44 AM, Rajagopala Reddy seelam wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font: inherit;">Dear Molpro Users,<br><br> I am doing some calculations of MRCI on a boron cluster B5.<br> The following geometry has a point group 'c2' in GAUSSIAN 03.<br> But it showing 'c1' geometry in molpro 2002.6 package.<br><br> As I need this geometry should be in 'c2' geometry, how can i specify<br> point group specifically?<br><br>The geometry is given below<br><br> <br> 5 -0.000001 0.000000 0.687943<br> 5 0.028452 1.607539 0.520673<br> 5 -0.057426 0.796453 -0.864644<br> 5 0.057425 -0.796453 -0.864644<br> 5 -0.028452 -1.607539 0.520673<br><br>Thank you for advice<br><span style="color: rgb(255, 64, 64); font-style: italic;"> <br>Rajagopala Reddy.Seelam<br> School of Chemistry,<br>University of Hyderabad.<br></span><div style="text-align: right;"><span style="color: rgb(255, 64, 64);"></span></div></td></tr></tbody></table><br> <!--6--><hr size="1"> Add more friends to your messenger and enjoy! <a href="http://in.rd.yahoo.com/tagline_messenger_6/*http://messenger.yahoo.com/invite/"> Invite them now.</a>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote></div><br></div></body></html>