ethanol-fixed-dihedral-zero                                             
FOpt      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
  2.27895207E+00 -7.61086928E-01  5.92710288E-12 -8.97373179E-03  9.88437952E-01
  3.17669947E-11 -2.36017434E+00 -3.31664772E-01 -5.54856251E-11 -2.00589650E+00
 -2.12548546E+00 -8.25959383E-12  4.89602968E-02  2.22181866E+00  1.67091633E+00
  4.89602968E-02  2.22181866E+00 -1.67091633E+00  4.04363143E+00  3.22183717E-01
 -2.24337829E-11  2.28042029E+00 -1.97431886E+00  1.68174754E+00  2.28042029E+00
 -1.97431886E+00 -1.68174754E+00
Total Energy                               R     -1.550316048327266E+02
Cartesian Gradient                         R   N=          27
  1.93556600E-06 -4.82606161E-06 -1.81472281E-12 -2.34052328E-06  3.09526457E-06
  9.67430423E-12  1.41777437E-06  1.44253952E-06 -5.23923627E-12 -6.78079677E-07
 -4.51381820E-07 -1.34815800E-12 -4.77071366E-07  5.23546277E-08  2.80270109E-08
 -4.77079090E-07  5.23470658E-08 -2.80271935E-08 -5.95271262E-07  8.04722918E-07
 -1.56723569E-12  6.07340738E-07 -8.48926129E-08 -6.02300696E-07  6.07343638E-07
 -8.48925372E-08  6.02301167E-07
