ethanol-gauche-optfreq                                                  
Freq      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
  2.27791960E+00 -7.67164800E-01 -2.10954868E-03 -5.55735428E-03  9.94407258E-01
  4.32120910E-02 -2.34749525E+00 -3.28311326E-01 -3.30334002E-02 -2.43365201E+00
 -1.37671486E+00  1.46792493E+00  9.01902555E-02  2.25168802E+00  1.70191589E+00
 -9.80396981E-03  2.20426902E+00 -1.63542162E+00  4.04758896E+00  3.10676273E-01
 -4.22566867E-02  2.31925606E+00 -1.97685762E+00  1.68344027E+00  2.21353745E+00
 -1.99147261E+00 -1.66910496E+00
Total Energy                               R     -1.550342899554463E+02
Cartesian Gradient                         R   N=          27
  2.74880733E-07 -1.46171726E-07 -1.37265368E-07  5.22448073E-07 -6.59473742E-07
  3.75590449E-07 -3.96077793E-07  7.29805728E-07 -3.69161267E-07 -1.07885414E-08
  4.02581665E-07  5.22486019E-08  2.77154597E-07  2.49840616E-07 -1.22664965E-07
 -3.71657992E-07 -1.31713999E-07  4.01111335E-08  4.05907450E-08 -2.75457324E-07
  1.17293811E-07 -1.11413097E-07 -1.14572440E-07  3.96081323E-08 -2.25136670E-07
 -5.48387502E-08  4.23946478E-09
Cartesian Force Constants                  R   N=         378
  5.17657484E-01  4.99662033E-02  5.46627444E-01  3.57730457E-03  5.42338229E-03
  5.77626406E-01 -1.37445914E-01  6.52014016E-02  1.01813448E-03  4.49223300E-01
  5.61840373E-02 -1.39854066E-01 -1.48014258E-03  9.70185834E-04  5.53387695E-01
  3.36525677E-03 -5.58472381E-04 -8.76905826E-02  1.36463353E-03 -2.69073691E-02
  6.30319125E-01 -4.52198812E-02 -2.48879167E-02  3.52878994E-04 -1.87525301E-01
 -5.49701439E-02 -3.06488963E-02  2.93899402E-01  9.70375172E-03  1.21113625E-02
  2.17713107E-03 -8.29859093E-02 -1.12190985E-01 -2.48249880E-03  1.30863266E-01
  2.84936271E-01 -6.49693978E-04  5.47089158E-04  4.29592099E-03  7.21268350E-03
  1.95397145E-02 -9.20862170E-02  1.35239562E-02 -2.33596877E-01  4.15018975E-01
  1.46428455E-03 -6.27278271E-04  2.03802554E-03 -7.98228712E-03 -2.76995399E-02
  3.54770678E-02 -3.61891210E-02 -4.74657353E-03 -2.19200301E-02  4.75522090E-02
  8.76458568E-04  2.84243081E-03 -1.92824362E-03 -1.03731207E-03 -1.61725909E-02
  2.19916912E-02 -3.15174879E-02 -1.60949031E-01  2.09639339E-01  3.45951260E-02
  1.75632825E-01 -6.47426099E-04 -1.49209796E-03  7.28210550E-04 -6.94042064E-03
 -3.22165756E-03 -1.36319699E-03  1.96265484E-02  2.34709180E-01 -3.41172874E-01
 -1.24545151E-02 -2.28797865E-01  3.38264432E-01  1.60964871E-03  1.71663184E-02
  2.26667326E-02 -4.98681081E-02  6.84036349E-04  2.20375190E-03 -1.53467705E-02
 -2.87708988E-02 -2.66808012E-02  1.12243947E-03  1.61893612E-03 -8.24907153E-04
  6.31233797E-02  2.56524888E-03 -1.17789033E-02 -1.88145812E-02  1.90593380E-03
 -1.34210829E-01 -1.07978892E-01 -1.52334898E-02 -1.34096141E-02 -1.29618953E-02
  3.29163824E-04  2.47307721E-04 -1.07380298E-03  6.60882401E-03  1.47110238E-01
 -5.95123286E-04  9.23037022E-04  2.24106430E-04 -2.09553961E-04 -1.09965860E-01
 -2.15273742E-01 -5.52782076E-03 -1.45104967E-03  7.29905876E-03 -7.43028197E-04
  4.17103454E-04  1.46069746E-03  5.24453827E-03  1.26116118E-01  2.25410034E-01
 -9.50294617E-05  1.62688759E-02 -2.29748404E-02 -4.81587438E-02  8.84992853E-03
 -1.15372011E-02 -8.99135003E-03 -2.61070863E-02  2.90339114E-02 -5.59435412E-03
 -4.58635054E-03  8.74389266E-04  1.87193910E-03  8.90399859E-04  5.94560478E-04
  6.33939303E-02  2.49791234E-03 -1.17176616E-02  1.76472613E-02  3.87661528E-03
 -1.34844544E-01  1.16204397E-01 -8.34681897E-03 -1.41350994E-02  1.65453752E-02
 -3.33613048E-03 -1.46944883E-03 -1.53459576E-04  3.30243240E-04  1.28524668E-02
 -1.57940642E-02  2.33295967E-03  1.49850581E-01 -1.12854776E-04 -1.74254306E-03
  2.10790063E-03 -3.57514758E-03  1.22422690E-01 -2.33454787E-01  3.59089103E-03
  9.87250118E-04  3.62700587E-03 -5.54768385E-04 -1.58728001E-03  2.56395500E-03
 -1.27252201E-03  1.44963592E-02 -2.18298509E-02  2.69204804E-03 -1.34145727E-01
  2.44199598E-01 -2.39065736E-01 -1.15857990E-01  4.85482718E-03 -1.77799825E-02
 -1.94021695E-02  4.09779578E-04 -7.29626413E-03  4.13811346E-03  2.35525831E-04
  6.68301942E-04  5.32330999E-04 -5.92566031E-04  1.02280494E-03  6.22033048E-04
  7.34764482E-04  8.29152701E-04  1.62155234E-04 -7.19772148E-04  2.59782895E-01
 -1.17231335E-01 -1.22878998E-01  2.22729989E-03  1.58829839E-02  1.40428089E-02
 -6.49158551E-04  5.94228089E-03 -8.10273843E-04  2.53925648E-04  3.64022456E-04
 -5.91006979E-04 -6.81890471E-05 -1.16974247E-03  3.68092790E-04 -3.41254961E-04
 -9.22915309E-04  6.40348372E-04  3.18324083E-04  1.28536067E-01  1.29085159E-01
  4.95222923E-03  2.39784720E-03 -4.89715911E-02  5.42111434E-04  4.04536729E-04
 -2.19559303E-03 -1.76753780E-04 -1.33514263E-04  1.67220872E-03 -7.30854353E-04
 -7.75411070E-06  1.66627778E-04 -2.01087549E-04  5.81660853E-06 -8.57730505E-05
  1.04640689E-04 -1.59921796E-04  5.30676515E-05 -4.84713549E-03 -3.25770338E-03
  4.74317973E-02 -4.93821231E-02  8.79536934E-04 -2.36972830E-03 -1.10349487E-03
  1.72531551E-02 -2.46275578E-02  3.43927028E-03 -3.99954764E-04  2.15123605E-04
 -8.40694731E-04 -5.77072905E-04  6.95222562E-04  9.26452370E-04 -1.31973707E-03
  4.04048048E-04 -4.25845242E-03  3.53700978E-03  2.89702926E-04  1.48636018E-03
 -1.58280889E-02  2.45537868E-02  5.06788769E-02  1.56062208E-03 -1.34727869E-01
  1.19897854E-01 -1.58995024E-03 -1.48085266E-02  1.96605313E-02 -9.02388637E-04
  1.88817272E-03 -1.85664337E-03  9.85967690E-04  5.64835034E-04  4.53402749E-05
 -6.79722128E-04  5.82196943E-04 -3.05219909E-04  4.04802322E-03 -1.62900871E-03
 -8.89966104E-04  8.47969399E-04 -1.00662286E-02  1.37970220E-02 -4.37318236E-03
  1.45193101E-01 -1.51243494E-03  1.20309525E-01 -2.22530316E-01  8.81771955E-04
 -7.22632876E-04  1.29676085E-03 -1.31944282E-03 -1.58052677E-03  9.05298590E-04
 -1.05278963E-03  5.90576868E-04 -2.68008893E-04 -7.76832623E-04  1.81134407E-04
  1.06089598E-03  6.27190369E-04 -1.70327892E-04  1.73523581E-03  4.52640464E-04
 -6.80115290E-04 -1.16597036E-04  2.14210365E-03 -1.34321172E-01  2.38747911E-01
 -4.95227329E-02 -8.10915069E-03 -9.16333456E-03  6.40531804E-04  1.81305102E-02
  2.39931656E-02  3.23001631E-03 -1.69470884E-03 -9.70675265E-04 -2.00778002E-04
  9.53717141E-05  2.63674773E-04 -4.46178571E-03  3.63162341E-03  9.76149270E-05
  1.00290770E-03 -1.05394609E-03 -3.37577093E-04  3.52467809E-04 -1.55732729E-02
 -2.41969369E-02 -9.46194629E-04  1.02660968E-04  5.57793573E-04  4.99055676E-02
 -6.12289967E-03 -1.40623739E-01 -1.25149961E-01 -2.22394874E-03 -1.53489621E-02
 -1.92802286E-02 -9.47301381E-04  2.55919640E-03  1.88997241E-03  1.35242160E-04
 -1.05321355E-04  5.25523168E-05  4.21200529E-03 -1.76095650E-03  4.01190459E-04
 -7.73835071E-04  4.52366772E-04  1.40892339E-04  4.21490857E-04 -9.78990108E-03
 -1.30463289E-02  8.28334272E-04  1.30033271E-02  1.63935382E-02  4.47091228E-03
  1.51613990E-01 -8.37725750E-03 -1.25807768E-01 -2.25790055E-01 -2.94212701E-04
 -6.92790226E-05  4.48232111E-04  5.78639067E-04  1.37090525E-03  4.40623391E-04
 -5.91077041E-05 -3.17567084E-04 -3.79842468E-04 -3.58872143E-04  2.97428952E-05
  1.73457323E-03  5.85301329E-04  2.64671628E-05  9.97874327E-04 -5.28063863E-04
  2.19687161E-03  2.04585272E-03 -1.30270147E-03 -1.60277461E-02 -2.08311804E-02
  9.75627499E-03  1.38598373E-01  2.41333922E-01
