Le fichier d'entrée pour le calcul est donné ci-après

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! This file was generated by Gabedit

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$SYSTEM MWORDS=20 $END

$CONTRL RUNTYP=Sadpoint $END

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

$BASIS GBASIS=AM1 $END

$CONTRL ICHARG=1 MULT=1 $END

$CONTRL NOSYM=1 $END

$DATA

Molecule specification

C1

C 6.000000 0.284511 1.684317 -1.309393

C 6.000000 0.284272 1.684391 1.309387

C 6.000000 0.057591 0.962802 -0.000001

C 6.000000 1.210491 -0.088209 0.069935

C 6.000000 -1.154935 -0.994272 -1.200284

C 6.000000 -0.263173 -0.573972 -0.000014

O 8.000000 -0.991948 -0.545354 1.252700

H 1.000000 0.628038 2.702747 -1.156208

H 1.000000 0.627564 2.702903 1.156203

H 1.000000 -1.272537 -1.483770 1.396862

H 1.000000 -0.651628 1.677937 -1.872911

H 1.000000 -0.651851 1.677769 1.872925

H 1.000000 2.107563 0.522561 0.109167

H 1.000000 -0.642491 -0.816160 -2.141028

H 1.000000 1.578784 -0.764143 -0.695782

H 1.000000 -1.359294 -2.057680 -1.121165

H 1.000000 1.018705 1.111109 -1.881796

H 1.000000 1.018622 1.111361 1.881779

H 1.000000 0.784696 -0.485470 0.984519

H 1.000000 -2.100589 -0.462823 -1.194551

$END