<div dir="ltr">I currently have a precompiled binary of 2008.1 version, and I am unable to open the <file>.molden with molden program. My input file contains -<br>put,molden,<file>.molden <br>and I see that the .molden file has been generated, but when I look in the file, there are no coordinates, and all it has written is 'molpro variables' with the variable values listed below it. Any suggestion would be of help.<br>
My input file is as follows- <br><br>***,methane single point calculation<br>memory,128,m<br>file,2,<a href="http://methane.wf">methane.wf</a>,new;<br>punch,methane.pun<br><br>gprint,basis<br>put,molden,methane.molden<br>
<br>basis=6-31g*<br>geomtype={zmat}<br>geometry={Angstrom;<br>          C;<br>          H1,C,H1C;<br>          H2,C,H2C,H1,H2CH1;<br>          H3,C,H3C,H2,H3CH2,H1,DIH3;<br>          H4,C,H4C,H2,H4CH2,H1,DIH4}<br>H1C = 1.089000, H2C = 1.089000, H3C = 1.089000, H4C = 1.089000, \<br>
H2CH1 = 109.471, H3CH2 = 109.471, H4CH2 = 109.471, \<br>DIH3 = 120.000, DIH4 = -120.000<br>hf<br>---<br><br>The molden file  has the following leading lines-<br> [Molden Format]<br>[Molpro variables]<br>_NUMVAR=                    597.0000000000000000<br>
_PATCHLEVEL=                      5.0000000000000000<br>_EV2006=                      0.0367493088676916<br>_EV=                      0.0367493253439418<br>_KJOULE=                      0.0003808798324129<br>_KJOULE/MOL=                      0.0003808798324129<br>
_CM=                      0.0000045563352673<br>_CM-1=                      0.0000045563352673<br>_KCAL=                      0.0015936011178156<br>_KCAL/MOL=                      0.0015936011178156<br>_KELVIN2006=                      0.0000031668288611<br>
_KELVIN=                      0.0000031668148208<br><br>etc....<br><br>Jayashree<br>
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