1&GLOBAL 2 PROJECT O2-uks-chi-gpw-2 3 PRINT_LEVEL LOW 4 RUN_TYPE LINEAR_RESPONSE 5&END GLOBAL 6&FORCE_EVAL 7 &DFT 8 UNRESTRICTED_KOHN_SHAM T 9 MULTIPLICITY 3 10 BASIS_SET_FILE_NAME GTH_BASIS_SETS 11 POTENTIAL_FILE_NAME GTH_POTENTIALS 12 &MGRID 13 CUTOFF 100 14 &END MGRID 15 &SCF 16 SCF_GUESS ATOMIC 17 MAX_SCF 10 18 &END SCF 19 &XC 20 &XC_FUNCTIONAL BLYP 21 &END XC_FUNCTIONAL 22 &END XC 23 &END DFT 24 &PROPERTIES 25 &LINRES 26 &LOCALIZE 27 &END 28 MAX_ITER 10 29 PRECONDITIONER FULL_ALL 30 &CURRENT 31 &END CURRENT 32 &NMR 33 &END 34 &END 35 &END 36 &SUBSYS 37 &CELL 38 ABC 4.0 4.0 4.0 39 &END CELL 40 &COORD 41 O 0.000000 0.000000 0.608000 42 O 0.000000 0.000000 -0.608000 43 &END COORD 44 &KIND O 45 BASIS_SET DZVP-GTH 46 POTENTIAL GTH-BLYP-q6 47 &END KIND 48 &END SUBSYS 49&END FORCE_EVAL 50