<div dir="ltr">Hello,<div><br></div><div>My DF-LUCCSD(T)-F12 calculations for a hydroxyalkoxy radical species fail <i>without an error</i> message. I've tried the exact same calculation with a smaller model system and it seems to run fine so I'm thinking it might be a memory related issue. The final few lines of the output file are:</div><div><br></div><div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> Memory required in f12_kf_ix1:        1089.42 MW<br> CPU time for fitting coeffients         28.49 sec<br> CPU time for integrals and contraction (tot) 5959.69 sec<br> CPU time for transformation and storage     1.29 sec<br> CPU time for 3-ext contributions (total)   5989.47 sec</blockquote></div><div><br></div><div>My input is:</div><div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">MEMORY,15,g<br>geometry={<br>O,  -0.18312300,  -0.12364000,  0.16705100<br>C,   1.27145000,  -0.08757400,  2.00170200<br>H,   1.40605800,  -0.37945900,  3.05671700<br>H,   1.80495700,  0.86724400,  1.83858600<br>C,   1.79026700,  -1.12690700,  0.99935400<br>H,   0.91220100,  -0.80456200,  0.12341700<br>H,   1.49774600,  -2.15872900,  1.25663900<br>C,   3.19645800,  -1.01240700,  0.45950300<br>H,   3.31833900,  -1.69244200,  -0.40217000<br>H,   3.36367100,  0.01206600,  0.08056900<br>C,  -0.20119600,  0.06633900,  1.57510700<br>H,  -0.81448200,  -0.71124900,  2.07781300<br>C,  -0.82469800,  1.43185600,  1.88095700<br>H,  -0.23105800,  2.21714600,  1.37117400<br>H,  -1.84502900,  1.46907100,  1.46977300<br>O,  -0.95017300,  1.66240600,  3.27656700<br>H,  -0.05798300,  1.76056200,  3.63925500<br>C,   4.27462000,  -1.34522800,  1.51157800<br>H,   4.16424600,  -0.66835600,  2.37839300<br>H,   4.10240100,  -2.36707400,  1.89721400<br>C,   5.70168300,  -1.23932100,  0.96223600<br>H,   5.80833000,  -1.91486500,  0.09288200<br>H,   5.86757700,  -0.21729300,  0.57303700<br>C,   6.78165800,  -1.57014200,  1.99789700<br>H,   6.67369100,  -0.89414600,  2.86711000<br>H,   6.61304000,  -2.59177100,  2.38760800<br>C,   8.20941800,  -1.46664900,  1.45078700<br>H,   8.31644800,  -2.14194900,  0.58093600<br>H,   8.37771100,  -0.44485700,  1.06118100<br>C,   9.29059100,  -1.79840800,  2.48472100<br>H,   9.18323100,  -1.12299500,  3.35455500<br>H,   9.12147900,  -2.82011800,  2.87433700<br>C,  10.71829700,  -1.69566100,  1.93784700<br>H,  10.82487300,  -2.37062300,  1.06752700<br>H,  10.88707700,  -0.67375900,  1.54843700<br>C,  11.80009400,  -2.02807200,  2.97055200<br>H,  11.69421900,  -1.35312700,  3.84126800<br>H,  11.63190900,  -3.05024000,  3.36014600<br>C,  13.22796400,  -1.92549000,  2.42376900<br>H,  13.33321800,  -2.60009500,  1.55389000<br>H,  13.39565900,  -0.90387300,  2.03511600<br>C,  14.30102100,  -2.25971800,  3.46249800<br>H,  15.31497900,  -2.17669000,  3.03894600<br>H,  14.24494100,  -1.57904500,  4.32928200<br>H,  14.18222400,  -3.28834800,  3.84404400<br>}<br>basis=VDZ-F12<br>{df-rhf}<br>{df-luccsd(t)-F12, ansatz=3*A(Fix,NoX), Print=2}</blockquote></div><div><br></div><div>Thanks for your help in advance!</div><div>James</div><div><br></div></div>