GAMESS

B3LYP Transition Structure Optimization (reading Hessian)

Basis Set: 6-31G*

 $CONTRL SCFTYP=RHF RUNTYP=SADPOINT UNITS=ANGS $end
 $SYSTEM TIMLIM=600000 MEMORY=25000000 $END
 $STATPT NSTEP=1000 HESS=CALC $END
 $DFT DFTTYP=B3LYP $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $GUESS  GUESS=HUCKEL $END
 $END
 $DATA
 DFT/6-31G*
 C1
 C    6.0    -0.55425   0.26820   0.00000
 C    6.0    -1.89375   0.26820   0.00000
 H    1.0    -2.46325  -0.67590   0.00000
 H    1.0    -2.46325   1.21220   0.00000
 H    1.0     0.01525   1.21220   0.00000
 C    6.0     0.23190  -1.03505   0.00000
 H    1.0     1.05485  -0.97420   0.75563
 H    1.0    -0.45095  -1.88253   0.25967
 H    1.0     0.66973  -1.20651  -1.01530
 $END
 $HESS
 ENERGY IS    -1252.9505877213 E(NUC) IS      749.6915789541
 1  1 5.94227996E-01 1.76963251E-01-1.69783633E-01-1.43468126E-01-8.69540792E-02
 1  2-5.85630215E-03 5.45603607E-03-3.72931589E-02-1.75643469E-02-5.59343812E-03
 1  3-4.75102548E-04 3.38109501E-03-9.48472387E-03 6.85216060E-03-2.90254752E-03
 1  4-6.40658558E-03-9.60402555E-03 5.48308902E-03 9.69079448E-04 1.71987069E-03
 1  5-3.33864796E-04-6.46138748E-03-6.54116893E-03 3.82945225E-03 7.24169676E-03
 1  6-4.62173265E-03 5.04815422E-03 2.29777728E-03-1.70433346E-03 1.51323462E-03
 1  7 7.51877995E-04 1.31273984E-03-8.79408085E-04 9.41893134E-03 2.17744228E-02
 1  8 7.57711832E-03-3.18252086E-01-9.19632308E-02 5.14441982E-02-1.25655643E-01
 1  9 3.86474455E-02 1.18403364E-01-1.63335647E-03-2.13864527E-03 1.02917554E-04
 1 10 5.235738 ...
 $END