<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Dear Peter,<DIV>thanks for your reply, <DIV>i've tried to run this test job,however the calculated second derivatives are not analytic but are calculated by finite difference.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>in the freq calculation it says,</DIV><DIV> </DIV><DIV><B> Numerically approximating hessian using central gradient differences</B></DIV><DIV> Task 1 Incrementing variable OX1 by 0.010 BOH (Skipping negative increment due to symmetry).</DIV><DIV> Task 2 Incrementing variable OY1 by 0.010 BOH (Skipping negative increment due to symmetry).</DIV><DIV> Task 3 Incrementing variable OZ1 by 0.010 BOH</DIV><DIV> Task 4 Incrementing variable OZ1 by -0.010 BOH </DIV><DIV> Task 5 Incrementing variable H1X2 by 0.010 BOH (Skipping negative increment due to symmetry).</DIV><DIV> Task 6 Incrementing variable H1Y2 by 0.010 BOH</DIV><DIV> Task 7 Incrementing variable H1Y2 by -0.010 BOH</DIV><DIV> Task 8 Incrementing variable H1Z2 by 0.010 BOH</DIV><DIV> Task 9 Incrementing variable H1Z2 by -0.010 BOH</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>cheers,</DIV><DIV>oded</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><DIV> <SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" color="#000000">Oded Godsi <SPAN class="Apple-converted-space"> </SPAN></FONT><A href="mailto:godsi@rsc.anu.edu.au"><FONT class="Apple-style-span" color="#000000"><SPAN class="Apple-style-span" style="-khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="-khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="-khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="-khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="-khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="-khtml-text-decorations-in-effect: underline; ">godsi@rsc.anu.edu.au</SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></FONT></A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" color="#000000">Research School of Chemistry, Room E101</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" color="#000000">The Australian National University</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" color="#000000">Canberra, ACT 0200, Australia</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Arial; min-height: 14px; "><FONT class="Apple-style-span" color="#000000"><BR></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" color="#000000">Phone (61 2) 6125 8307</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" color="#000000">Fax (61 2) 6125 5995</FONT></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><BR class="Apple-interchange-newline"></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN> </DIV><BR></DIV></DIV></BODY></HTML>