***, CAFFEINE cartesian coordinates (XYZ format)
 basis=sto-3g
 geomtyp=xyz
 geometry={
 24
            CAFFEINE CARTESIAN COORDINATES
 C          0.8423320060       -0.3654865620        0.0000000000
 C         -0.2841017540       -1.1961236000        0.0000000000
 N          2.0294818880       -1.1042264700        0.0000000000
 N          0.0774743850       -2.5357317920        0.0000000000
 N         -1.6472646000       -0.6177952290        0.0000000000
 C          1.4531962870       -2.3678913120        0.0000000000
 C          0.6373131870        1.1735112670        0.0000000000
 C         -1.7812691930        0.7688916330        0.0000000000
 N         -0.6771444680        1.6306355000        0.0000000000
 O          1.6106752160        1.9349693060        0.0000000000
 O         -2.9202890400        1.2510058880        0.0000000000
 C         -0.9202462430        3.1094501020        0.0000000000
 C         -2.8623938560       -1.4824503660        0.0000000000
 C          3.4552156930       -0.6811094280        0.0000000000
 H          2.0878150460       -3.2451913360        0.0000000000
 H         -1.4989252090        3.4222116470       -0.8897886280
 H         -1.4989252090        3.4222116470        0.8897886280
 H          0.0071905670        3.7148499490        0.0000000000
 H         -3.4903070930       -1.2888938190       -0.8907763360
 H         -3.4903070930       -1.2888938190        0.8907763360
 H         -2.6289534570       -2.5638654230        0.0000000000
 H          4.1360211370       -1.5529079440        0.0000000000
 H          3.6817059520       -0.0685850980        0.8931597470
 H          3.6817059520       -0.0685850980       -0.8931597470
 }

 hf
 optg,savexyz=caffeine.xyz   !save optimized geometry in file caffeine.xyz
 coord,bmat                  !Optimization in natural internal coordinates
 method,diis                 !Optimization method: Geometry DIIS

 optg,coord=bmat,method=diis,savexyz=caffeine.xyz   !same as above