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>