$CONTRL SCFTYP=RHF RUNTYP=RSURFACE NZVAR=24 $END $SYSTEM TIMLIM=100 MWORDS=10 $END $BASIS GBASIS=STO NGAUSS=3 $END $STATPT NSTEP=200 $END ! TO USE GDIIS FOR GEOMETRY SEARCH (RECOMMENDED OPTION) $STATPT METHOD=GDIIS $END ! TO ALLOW REGENERATION OF DLCs EVERY 5 STEPS AS NEEDED AND/OR ! WHEN THEY BECOME BADLY DEFINED $STATPT NOREG=5 $END $SURF NDISP1=5 DISP1=0.01 IVEC1(1)=2,1 IGRP1(1)=1 ORIG1=0 $END ! TO REUSE APPROXIMATE HESSIAN INFORMATION DURING RELAXED SCANS $SURF REUSE=.T. $END $ZMAT DLC=.T. AUTO=.T. $END ! THE FOLLOWING OPTION IS REQUIRED FOR RELAXED SCANS IN DLCs $ZMAT AUTOFV=.T. $END ! TO FREEZE DISTANCE BETWEEN FIRST AND SECOND ATOM $ZMAT IFZMAT(1)=1,1,2 $END ! EXPLICIT SPECIFICATION OF BOND 1-2 ! JUST FOR THE CASE IF THE DISTANCE(S) WILL BECOME(S) TOO BIG ! TO BE SELECTED AUTOMATICALLY BY THE DLC GENERATOR DURING SCAN. $ZMAT NONVDW(1)=1,2 $END $DATA Butadiene C1 C 6.0 -1.481450 -0.583385 0.188625 C 6.0 -0.723784 0.516553 0.061501 C 6.0 0.589576 0.530702 -0.220831 C 6.0 1.455228 -0.458012 0.049682 H 1.0 -1.084939 -1.603704 0.065897 H 1.0 -2.556345 -0.499052 0.419335 H 1.0 -1.225062 1.492569 0.187823 H 1.0 0.993524 1.437189 -0.705543 H 1.0 1.159982 -1.396368 0.545304 H 1.0 2.520570 -0.357575 -0.216207 $END