comment CONCUTABS 0.8 0.05 CONCUTABS 0.2 0.05 QCIRESET 500 QCI 1.D-3 1.0 2.0 14.0 0.0 640 0 300000 2000 400000 1.0 1.5 KINT 15.0 CHECKREP 100 1.25 comment QCIDOBACKALL comment QCIIMAGE 0.5 1.5 50 50 1 12 501 QCIADJUSTK 5 10.0 1.01 1.0 40.0 INTSPRINGACTIVE QCILPERMDIST 151 1.2D0 QCIMAXACTIVE 640 INTFREEZE 0.0D0 5 MAXCON 10 QCICONCUT 50.0 QCICYCLES 10.0 1000 UPDATES 100 100 MAXTSENERGY -4000.0 NEWCONNECT 7 1 10.0 40.0 40 2.0 0.001 NEWNEB 40 1200 0.001 NEBK 1.0D3 5.0D-2 0.99 0.0D0 NEBREDISTRIBUTE 100 NOCISTRANS CHECKCHIRALITY DIJKSTRA EXP DUMPBESTPATH REOPTIMISEENDPOINTS EDIFFTOL 1.0D-6 MAXERISE 1.0D-4 1.0D-2 GEOMDIFFTOL 0.3D0 BFGSTS 1000 20 200 0.01 100 BFGSMIN 1.0D-6 NOHESS NOFRQS ! LPERMDIST 10 0.2 12.0 0.001 LPERMDIST 11 0.5 5.0 0.002 MAXSTEP 0.7 TRAD 0.5 MAXMAX 1.0 BFGSCONV 1.0D-6 PUSHOPT 1.0 0.001 100 STEPS 1000 BFGSSTEPS 50000 MAXBFGS 0.7 QCIAMBER AMBER12 start