Les fichiers d'entrée associées sont ci-dessous :

Optimisation :

! ================================================================

! This file was generated by Gabedit

! ================================================================

$SYSTEM MWORDS=20 $END

$CONTRL RUNTYP=Optimize $END

$STATPT OptTol=1e-5 NStep=500 $END

$BASIS GBASIS=AM1 $END

$CONTRL ICHARG=1 MULT=1 $END

$CONTRL NOSYM=1 $END

$DATA

Molecule specification

C1

C 6.000000 -0.744000 -0.010500 -0.197000

C 6.000000 0.744000 0.010500 0.197000

O 8.000000 1.136000 1.349500 0.511000

H 1.000000 2.064000 1.362500 0.757000

C 6.000000 0.896071 -0.614791 1.052399

H 1.000000 1.930715 -0.600619 1.326916

H 1.000000 0.602340 -1.617578 0.818327

H 1.000000 0.304127 -0.253268 1.866282

C 6.000000 -1.335329 0.351701 0.618453

H 1.000000 -2.370136 0.337142 0.344570

H 1.000000 -1.042323 1.354302 0.854225

H 1.000000 -1.181768 -0.272346 1.473138

C 6.000000 -0.896071 0.614792 -1.052399

H 1.000000 -1.930716 0.600619 -1.326915

H 1.000000 -0.304961 0.252996 -1.868696

H 1.000000 -0.600990 1.615474 -0.817742

C 6.000000 1.335328 -0.351701 -0.618453

H 1.000000 2.370136 -0.337142 -0.344569

H 1.000000 1.183636 0.273239 -1.474659

H 1.000000 1.040702 -1.352359 -0.853784

$END

Calcul d'énergie :

! ================================================================

! This file was generated by Gabedit

! ================================================================

$SYSTEM MWORDS=20 $END

$CONTRL RUNTYP=Energy $END

$CONTRL SCFTYP=RHF $END

$CONTRL ICHARG=1 MULT=1 $END

$BASIS GBASIS=STO NGAUSS=3 $END

$CONTRL NOSYM=1 $END

$DATA

Molecule specification

C1

C 6.000000 -0.651671 0.392394 -0.109609

C 6.000000 0.815321 0.183602 0.243082

O 8.000000 1.225593 1.518138 0.561714

H 1.000000 2.163422 1.477415 0.801583

C 6.000000 0.985063 -0.730492 1.450404

H 1.000000 2.075995 -0.881283 1.649406

H 1.000000 0.524570 -1.728649 1.258632

H 1.000000 0.530274 -0.271972 2.361862

C 6.000000 -1.645927 0.344198 0.938372

H 1.000000 -2.693889 0.512150 0.578767

H 1.000000 -1.386781 1.139745 1.708281

H 1.000000 -1.604917 -0.633686 1.504068

C 6.000000 -1.013386 0.722074 -1.469625

H 1.000000 -2.114573 0.857726 -1.626910

H 1.000000 -0.631584 -0.052150 -2.199510

H 1.000000 -0.477592 1.683587 -1.754648

C 6.000000 1.613341 -0.353283 -0.938811

H 1.000000 2.673613 -0.522002 -0.622855

H 1.000000 1.618898 0.381620 -1.780067

H 1.000000 1.194991 -1.326668 -1.289042

$END