scratch_dir /home/scr permanent_dir /home/sanfa/h2o-NWC Title "h2o-NWC" Start h2o-NWC echo charge 0 geometry autosym units angstrom O 0.00000 0.00000 0.00000 H 0.922641 0.652406 0.00000 H -0.922641 0.652406 0.00000 end ecce_print /home/sanfa/h2o-NWC/ecce.out basis "ao basis" cartesian print H library "cc-pVDZ" O library "cc-pVDZ" END dft mult 1 XC b3lyp grid fine mulliken end driver default end task dft optimize