<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr">Dear all, </div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr"><br></div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr">When performing geometry optimization with no symmetry i get following error : </div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr">--------------------------------------------------------------------------------------------------------</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> Generated 8 symmetrical displacements</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> irec= 1 ifil= 2</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> No orbitals found. Please make sure that the orbitals are stored on file 2 or 3</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> In geometry optimizations they must not be saved on file 1!</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> ? Error</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> ? No orbitals found</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> ? The problem occurs in muochk</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">--------------------------------------------------------------------------------------------------------</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">my input :</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">--------------------------------------------------------------------------------------------------------</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">memory,1000,m</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">gthresh,energy=1.d-05</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">!</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">symmetry, nosym</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">angstrom</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">geomtyp=xyz</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">geometry={</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> H -0.823239 1.844549 0.000000</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> O 0.066785 1.489847 0.000000</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> H -0.055517 0.532326 0.000000</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> O -0.062278 -1.416162 0.000000</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> H 0.403606 -1.773278 0.759239</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""> H 0.403606 -1.773278 -0.759239</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">}</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">basis=aug-cc-pVQZ</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">FILE,2,H4O2.WFU,NEW</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">{hf;orbital,ignore_error=1;wf,20,1;}</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">!---------------------------------------</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">{multi;orbital,ignore_error=1;occ,12;closed,7;frozen,7;wf,20,sym=1;state,12;pspace,1.7;}</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">{mrci;orbital,ignore_error=1;occ,12;closed,7;core,7;wf,20,sym=1;state,1;pspace,1.7;}</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""><br class="" style=""></div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">e1=energy(1)</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">optg,variable=e1</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">--------------------------------------------------------------------------------------------------------------</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""><br></div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style=""><br></div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">Bests</div><div id="yui_3_16_0_1_1420262167463_2765" dir="ltr" class="" style="">Martin</div></div></body></html>