comment DEBUG
RIGIDINIT AACONVERGENCE
UPDATES 1500
NEWCONNECT 5 3 2.0 20.0 30 0.5
NEWNEB 10 100 0.001
NEBK 1.0D0
ADJUSTK 5 5.0 1.03D0
NOCISTRANS  
USEDIAG 2
CHECKCHIRALITY
DIJKSTRA EXP
DUMPALLPATHS
comment DUMPNEBXYZ 100
REOPTIMISEENDPOINTS
EDIFFTOL  1.0D-4
MAXERISE 1.0D-4 1.0D0
GEOMDIFFTOL  0.1D0
BFGSTS 1000 20 200 0.01 100
BFGSMIN 1.0D-6
NOHESS
PERMDIST
MAXSTEP  0.1
TRAD     0.2
MAXMAX   0.3
BFGSCONV 1.0D-6
PUSHOFF 0.1
STEPS 10000
BFGSSTEPS 60000
MAXBFGS 0.1
AMBER12 start 
