ethanol-rigid-120                                                       
SP        RB3LYP                                                      6-31G(d)            
Number of atoms                            I                9
Charge                                     I                0
Multiplicity                               I                1
Number of electrons                        I               26
Number of alpha electrons                  I               13
Number of beta electrons                   I               13
Number of basis functions                  I               57
Atomic numbers                             I   N=           9
           6           6           8           1           1           1
           1           1           1
Nuclear charges                            R   N=           9
  6.00000000E+00  6.00000000E+00  8.00000000E+00  1.00000000E+00  1.00000000E+00
  1.00000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00
Real atomic weights                        R   N=           9
  1.20000000E+01  1.20000000E+01  1.59949146E+01  1.00782504E+00  1.00782504E+00
  1.00782504E+00  1.00782504E+00  1.00782504E+00  1.00782504E+00
Current cartesian coordinates              R   N=          27
  2.21388317E+00 -7.61819447E-01  0.00000000E+00 -1.33615920E-02  1.05120528E+00
  0.00000000E+00 -2.27006261E+00 -4.17767442E-01  0.00000000E+00 -3.21670387E+00
  5.75432943E-03  1.50927180E+00  7.60327527E-02  2.28433941E+00  1.67721450E+00
  7.60327527E-02  2.28433941E+00 -1.67721450E+00  4.00320138E+00  2.80098003E-01
  0.00000000E+00  2.15558011E+00 -1.97394997E+00  1.67592015E+00  2.15558011E+00
 -1.97394997E+00 -1.67592015E+00
Total Energy                               R     -1.550312933674614E+02
Cartesian Gradient                         R   N=          27
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00
