<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear George,<br><div><br></div><div>it looks to me that your z-matrix variables are not sufficiently constrained to keep C2 symmetry, i.e., after the calculation of the gradient, the first downhill step wants to take it away from C2 symmetry, which causes the crash. Shouldn't some of your bond distances and angles be equivalent by symmetry? If so, each of these should be represented by just one variable. Perhaps there is more going on than this, but certainly this is partly to blame.</div><div><br></div><div>-Kirk</div><div><br></div><div><br><div><div>On Mar 7, 2011, at 10:36 AM, george wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">Dear molpro users<br> i tried to do partial optimization for the molecule C8H6F2 which is a subtituted quinone with ch2 and cf2 group at para position<br>i wrote zmat for this molecule and made only one of the variable (dihedral angle) inactive in the optg command the molecule belongs to c2 symmetry<br>
when i run the input it does single point energy calculation initially and when it comes to optimization stage it displays the following error message and exit<br> <span style="background-color: rgb(255, 255, 102);">The request for symmetry elements XY, cannot be honoured</span><br style="background-color: rgb(255, 255, 102);">
<span style="background-color: rgb(255, 255, 102);"> ? Error</span><br style="background-color: rgb(255, 255, 102);"><span style="background-color: rgb(255, 255, 102);"> ? Symmetry problem</span><br style="background-color: rgb(255, 255, 102);">
<span style="background-color: rgb(255, 255, 102);"> ? The problem occurs in zmatrix.f:zmat_orient</span><br>when i give nosym card at the begining of input file the program runs without any problem but i want to do partial optimization in C2 symmetry only<br>
i put the input file below<br><br>***,quinone in C2 geometry partial optimization<br>print,basis,orbitals,civector<br>angstrom<br>geometry={<br>X<br>X 1 1.0<br>C 2 XC3 1 90<br>C 2 XC4 1 90 3 B1<br>C 2 XC5 1 90 4 B2<br>
C 2 XC6 1 90 5 B3<br>C 2 XC7 1 90 6 B4<br>C 2 XC8 1 90 7 B5<br>X 3 1.0 2 90 1 0<br>C 3 C1 9 90 2 180<br>H 4 HC4 3 A32 2 180<br>H 5 HC5 4 A42 2 180<br>C 6 C2 5 A52 2 180<br>
H 7 HC7 6 A62 2 180<br>H 8 HC8 7 A72 2 180<br>H 10 H1 3 B6 4 D1<br>H 10 H1 3 -B6 4 D1<br>F 13 F1 6 B6 5 D1<br>F 13 F1 6 -B6 5 D1<br>}<br><br>A32 = 120.0<br>A42 = 120.0<br>
A52 = 120.0<br>A62 = 120.0<br>A72 = 120.0<br>XC3 = 1.3<br>XC6 = 1.3<br>XC4 = 1.3<br>XC5 = 1.3<br>XC7 = 1.3<br>XC8 = 1.3<br>HC4 = 1.08<br>HC8 = 1.08<br>HC5 = 1.08<br>HC7 = 1.08<br>C1 = 1.40<br>C2 = 1.40<br>B1 = 60.0<br>
B2 = 60.0<br>B3 = 60.0<br>B4 = 60.0<br>B5 = 60.0<br>H1 = 1.08<br>H2 = 1.08<br>F1 = 1.30<br>F2 = 1.30<br>B6 = 120.0<br>B7 = 120.0<br>D1 = 10<br><br>basis = vdz<br>hf<br>{optg;inactive,D1}<br>put,molden,ben_c2v.molden<br>
---<br><br><span style="background-color: rgb(255, 255, 102);">can any one help me to run partial optimization in C2 symmetry </span><br style="background-color: rgb(255, 255, 102);"><br>-- <br><div dir="ltr"><div><font style="background-color: rgb(255, 255, 255);" color="#000099"><b><span><img src="https://mail.google.com/mail/photos/static/AD34hIhcHqedPAi1glmfo0UZkLnWwoaBKCw3o_nbXn9a5L4u2-0nk5ggJ8NGUE7_Sz3GLFz8-dfRAnhvpYHpZyAyAaUxkiZsN1oiPdT12lI0Ls6thvnNGJU"></span></b></font></div>
<div><font style="background-color: rgb(255, 255, 255);" color="#000099"><b><br></b></font></div>
<div><font style="background-color: rgb(255, 255, 255);" color="#000099"><b><span style="border-collapse: collapse; font-family: arial,sans-serif; font-size: 13px;"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0.25in; color: rgb(0, 0, 0); font-weight: normal; "><b><span style="background-color: white; color: rgb(0, 0, 153);"><br></span></b></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0.25in; color: rgb(0, 0, 0); font-weight: normal; "><b><span style="background-color: white; color: rgb(0, 0, 153);">F George Densingh Xavier</span></b></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0.25in; color: rgb(0, 0, 0); font-weight: normal; "><b><span style="background-color: white; color: rgb(0, 0, 153);">Post doctoral Research Associate of Prof. Shmuel Zillberg</span></b></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0.25in; color: rgb(0, 0, 0); font-weight: normal; "><b><span style="background-color: white; color: rgb(0, 0, 153);">Institute of Chemistry (Los Angeles Building)</span></b></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0.25in; color: rgb(0, 0, 0); font-weight: normal; "><b><span style="background-color: white; color: rgb(0, 0, 153);">The Hebrew University of Jerusalem</span></b></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0.25in; color: rgb(0, 0, 0); font-weight: normal; "><b><span style="background-color: white; color: rgb(0, 0, 153);">Edmond J. Safra Campus</span></b></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0.25in; color: rgb(0, 0, 0); font-weight: normal; "><b><span style="background-color: white; color: rgb(0, 0, 153);">Givat Ram, Jerusalem 91904</span></b></div><p style="margin: 0px 0in 6pt 0.25in; color: rgb(0, 0, 0); font-weight: normal;"><b><span style="background-color: white; color: rgb(0, 0, 153);">ISRAEL</span></b></p><p style="margin: 0px 0in 6pt 0.25in; color: rgb(0, 0, 0); font-weight: normal;"><b><span style="background-color: white; color: rgb(0, 0, 153);">Mobile 054-3913952</span></b></p><p style="margin: 0px 0in 6pt 0.25in;"><a href="mailto:george.xavier@mail.huji.ac.il" target="_blank">george.xavier@mail.huji.ac.il</a></p>
</span></b></font></div></div><br>
</div>
_______________________________________________<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>