%mem=9000000
%chk=g2tolphanb3g3
# mp2/6-31g* scf=direct

 neutralIP C6H5-CH3 (Toluene. Cs)  mp2(full)/6-31G*
 (Plane of ring is perpendicular to symmetry plane). 
MP2(full)/6-31G* Geom. Optimized Energy = -270.662873. (HF = -269.738956).
 
0,1
C           -.009688     .912760     .000000
C           -.006861     .195983    1.201550
C           -.006861     .195983   -1.201550
C           -.006861   -1.198328    1.204953
C           -.006861   -1.198328   -1.204953
C           -.004765   -1.900643     .000000
C            .029546    2.417694     .000000
H           1.060813    2.786438     .000000
H           -.467164    2.824939    -.884877
H           -.467164    2.824939     .884877
H           -.009740   -1.736697    2.149654
H           -.009740   -1.736697   -2.149654
H           -.007487   -2.987617     .000000
H           -.012712     .736985    2.146302
H           -.012712     .736985   -2.146302
 
@g3largecp.gbs

--link1--
%mem=9000000
%chk=g2tolphanb3g3
# mp2/6-31g* scf=direct

 neutralIP: C6H5-OH (Phenol, Planar Cs) mp22(full)/6-31G* geom
Optimized Energy = -306.523449. (HF = -305.555880).
 
0,1
C            .000000     .937146     .000000
C          -1.205853     .234638     .000000
C          -1.192040   -1.160372     .000000
C            .016134   -1.854562     .000000
C           1.217058   -1.141800     .000000
C           1.215222     .249837     .000000
O            .062735    2.309303     .000000
H           -.845703    2.658414     .000000
H          -2.152618     .773041     .000000
H          -2.134427   -1.702203     .000000
H            .023244   -2.940753     .000000
H           2.165461   -1.673046     .000000
H           2.139030     .820810     .000000

@g3largecp.gbs
 
--link1--
%mem=9000000
%chk=g2tolphanb3g3
# mp2/6-31g* scf=direct

 neutralIP: C6H5-NH2 (Aniline, Cs) mp2(full)/6-31G* geom
Optimized Energy = -286.683433. (HF = -285.729179).
 
0,1
C           -.006731     .934766     .000000
C            .006654     .221924    1.205747
C            .006654     .221924   -1.205747
C            .006654   -1.170616    1.202473
C            .006654   -1.170616   -1.202473
C            .010503   -1.877232     .000000
N            .064161    2.337919     .000000
H           -.340044    2.758633    -.830402
H           -.340044    2.758633     .830402
H            .010543   -1.705214    2.149344
H            .010543   -1.705214   -2.149344
H            .009977   -2.963545     .000000
H            .008788     .765189    2.149139
H            .008788     .765189   -2.149139

@g3largecp.gbs
 
--link1--
%mem=9000000
%chk=g2tolphanb3g3
# mp2/6-31g* scf=direct

 cation: C6H5-CH3(+). Toluene cation. Cs (Plane of ring is symmetry plane). 
 mp2(full)/6-31G* geom mp2 = -270.343138. (HF = -269.471083).
S**2 = 0.8596, after = 0.7553. (S**2,1) = 0.8144.
 
1,2
C          -0.029360   -1.876039    0.000000
C           0.000000    0.910358    0.000000
C           1.211105    0.136207    0.000000
C          -1.242714    0.235177    0.000000
C          -1.276106   -1.139100    0.000000
C           1.205175   -1.222169    0.000000
H           2.158718    0.671156    0.000000
H          -2.166653    0.805724    0.000000
H          -2.212343   -1.688868    0.000000
H           2.126599   -1.794367    0.000000
H          -0.066116   -2.962900    0.000000
C           0.091089    2.392925    0.000000
H          -0.892442    2.863214    0.000000
H           0.648550    2.740942    0.878940
H           0.648550    2.740942   -0.878940

@g3largecp.gbs

--link1--
%mem=9000000
%chk=g2tolphanb3g3
# mp2/6-31g* scf=direct

 cation: C6H5-OH+ (Phenol cation. Planar Cs) mp2(full)/6-31G*
 Doublet A" mp2 = -306.213147. (HF = -305.299273).
S**2 = 0.9465, after = 0.7736. (S**2,1) = 0.8837.
 
1,2
C           0.000000    0.924955    0.000000
C           1.245986    0.267360    0.000000
C           1.252098   -1.079683    0.000000
C           0.015597   -1.813970    0.000000
C          -1.218474   -1.158245    0.000000
C          -1.231635    0.192873    0.000000
O          -0.151247    2.244664    0.000000
H           0.710171    2.715464    0.000000
H           2.175002    0.831022    0.000000
H           2.185426   -1.634931    0.000000
H           0.054326   -2.899632    0.000000
H          -2.139405   -1.730961    0.000000
H          -2.156979    0.761984    0.000000

@g3largecp.gbs
 
--link1--
%mem=9000000
%chk=g2tolphanb3g3
# mp2/6-31g* scf=direct

  cation: C6H5-NH2+ (Aniline cation)  mp2(full)/6-31G* geom 
Cs -> Planar C2v. mp2 = -286.397165. (HF = -285.506859).
S**2 = 1.0963, after = 0.8416. (S**2,1) = 0.9961.
 
1,2
C           0.000000    0.000000    0.922742
C           0.000000    1.238655    0.208740
C           0.000000   -1.238655    0.208740
C           0.000000    1.226066   -1.136641
C           0.000000   -1.226066   -1.136641
C           0.000000    0.000000   -1.831117
N           0.000000    0.000000    2.255882
H           0.000000   -0.863947    2.789041
H           0.000000    0.863947    2.789041
H           0.000000    2.155387   -1.696562
H           0.000000   -2.155387   -1.696562
H           0.000000    0.000000   -2.916405
H           0.000000    2.173114    0.762667
H           0.000000   -2.173114    0.762667

@g3largecp.gbs


