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&GLOBAL
PRINT_LEVEL LOW
PROJECT O2-ROKS
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEO_OPT
MAX_DR 0.001
MAX_FORCE 0.00015
MAX_ITER 30
OPTIMIZER BFGS
RMS_DR 0.0005
RMS_FORCE 0.0001
&END GEO_OPT
&PRINT
&STRUCTURE_DATA
DISTANCE 1 2
&END STRUCTURE_DATA
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Quickstep
&DFT
MULTIP 3
ROKS
&QS
METHOD MNDO
&SE
ANALYTICAL_GRADIENTS F
&END SE
&END QS
&SCF
EPS_SCF 1.0E-6
SCF_GUESS atomic
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
PERIODIC NONE
&END CELL
&COORD
O 0.000000 0.000000 -0.600000
O 0.000000 0.000000 0.600000
&END COORD
&PRINT
&KINDS
BASIS_SET
POTENTIAL
&END KINDS
&STRUCTURE_DATA
DISTANCE 1 2
&END STRUCTURE_DATA
&END PRINT
&END SUBSYS
&END FORCE_EVAL
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