Dear Molpro User and Developers:<div> I have some problems with Molpro calculation in center of mass orientation. When I add the 'mass' keyword in the input file, the coordinate printed in output file differ from the input coordinate with rotation of axis. But, if I use this output coordinate in a new calculation, the Molpro program will rotate the molecule again. So that I can't fix the molecule in center of mass coordinate and make sure the input and the output coordinate of molpro calculation are same. Do you know how to fix the coordinates?</div><div> Any discussions will be appreciated. </div><div><br></div><div><br><div>Input:</div><div><br></div><div>***,Azobenzene calc; </div><div>memory,256,m; </div><div>gprint,angles=1,civector; </div><div>basis=6-31g; </div><div>geomtyp=xyz; </div><div> </div><div>geometry={ </div><div>angstrom </div><div>nosym </div><div>mass </div><div>24 </div><div>N -0.4008171695 0.4849614520 0.1810395645 </div><div>C -1.7899900684 0.1747841279 0.0820938826 </div><div>C -2.6585869282 1.2797711026 0.0909452291 </div><div>C -4.0111566410 1.0875682725 -0.0230556117 </div><div>C -4.5290200169 -0.2115596668 -0.1448846945 </div><div>C -3.6818072672 -1.2941568613 -0.1507104057 </div><div>C -2.2964574399 -1.1093351508 -0.0357729004 </div><div>H -2.2368338788 2.2605951876 0.1856274725 </div><div>H -4.6768125248 1.9287627608 -0.0199325078 </div><div>H -5.5884778230 -0.3553112703 -0.2356261250 </div><div>H -4.0755663971 -2.2878474001 -0.2431728501 </div><div>H -1.6289354778 -1.9459471288 -0.0412394892 </div><div>N 0.4008171816 -0.4849615657 0.1810395125 </div><div>C 1.7899900573 -0.1747841873 0.0820938477 </div><div>C 2.6585869805 -1.2797711288 0.0909452011 </div><div>C 4.0111566847 -1.0875682166 -0.0230556045 </div><div>C 4.5290200028 0.2115597384 -0.1448846692 </div><div>C 3.6818072240 1.2941569136 -0.1507103977 </div><div>C 2.2964573949 1.1093351709 -0.0357729267 </div><div>H 2.2368339793 -2.2605952362 0.1856274280 </div><div>H 4.6768126158 -1.9287626678 -0.0199324864 </div><div>H 5.5884778056 0.3553113863 -0.2356260690 </div><div>H 4.0755663350 2.2878474616 -0.2431728274 </div><div>H 1.6289354029 1.9459471243 -0.0412395209 </div><div>} </div><div>int; </div><div>{hf;wf,96,1,0;} </div><div>put,xyz; </div><div>--- </div><div><br></div><div>Output :</div><div><br></div><div>Dump information in style XYZ to output </div><div> </div><div> 24 </div><div>HF-SCF000/6-31G Energy: -568.872148077007 </div><div>N -0.4849614520 -0.4008171695 0.1810395645</div><div>C -0.1747841279 -1.7899900684 0.0820938826</div><div>C -1.2797711026 -2.6585869282 0.0909452291</div><div>C -1.0875682725 -4.0111566410 -0.0230556117</div><div>C 0.2115596668 -4.5290200169 -0.1448846945</div><div>C 1.2941568613 -3.6818072672 -0.1507104057</div><div>C 1.1093351508 -2.2964574399 -0.0357729004</div><div>H -2.2605951876 -2.2368338788 0.1856274725</div><div>H -1.9287627608 -4.6768125248 -0.0199325078</div><div>H 0.3553112703 -5.5884778230 -0.2356261250</div><div>H 2.2878474001 -4.0755663971 -0.2431728501</div><div>H 1.9459471288 -1.6289354778 -0.0412394892</div><div>N 0.4849615657 0.4008171816 0.1810395125</div><div>C 0.1747841873 1.7899900573 0.0820938477</div><div>C 1.2797711288 2.6585869805 0.0909452011</div><div>C 1.0875682166 4.0111566847 -0.0230556045</div><div>C -0.2115597384 4.5290200028 -0.1448846692</div><div>C -1.2941569136 3.6818072240 -0.1507103977</div><div>C -1.1093351709 2.2964573949 -0.0357729267</div><div>H 2.2605952362 2.2368339793 0.1856274280</div><div>H 1.9287626678 4.6768126158 -0.0199324864</div><div>H -0.3553113863 5.5884778056 -0.2356260690</div><div>H -2.2878474616 4.0755663350 -0.2431728274</div><div>H -1.9459471243 1.6289354029 -0.0412395209</div><div><br></div><span><br>--<br>-------------------------<br>Yu Le<br>Beijing National Laboratory for Molecular Sciences, <br>State Key Laboratory of Molecular Reaction Dynamics, <br>Institute of Chemistry, Chinese Academy of Sciences,<br>Beijing 100190, People¡¯s Republic of China<br></span></div><br><br><br>