$coord .00000000000000 .00000000000000 .00000000000000 ta 2.19392179448315 -3.79998401587749 .00000000000000 cl 2.19392179448315 3.79998401587749 .00000000000000 cl -4.38784358896629 .00000000000000 .00000000000000 cl .00000000000000 .00000000000000 4.46615918865523 cl .00000000000000 .00000000000000 -4.46615918865523 cl $intdef # definitions of internal coordinates 1 k 1.0000000000000 stre 1 2 val= 4.38784 2 k 1.0000000000000 stre 1 5 val= 4.46616 $end