Ethanol unconstrained torsional saddle search                           
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
  2.36264203E+00 -6.72295271E-01 -4.53738765E-02  6.85371678E-02  1.06904212E+00
  8.23936564E-02 -2.26555935E+00 -2.62219711E-01 -5.65182533E-02 -2.14101154E+00
 -1.70582037E+00  1.07267861E+00  1.59578761E-01  2.22781424E+00  1.81224276E+00
  5.86220185E-02  2.37361693E+00 -1.52408680E+00  4.12601090E+00  4.14983402E-01
 -2.43917580E-02  2.40615291E+00 -1.95725820E+00  1.58440601E+00  2.31708999E+00
 -1.81777306E+00 -1.76866906E+00
Total Energy                               R     -1.550338612589848E+02
Cartesian Gradient                         R   N=          27
 -1.07984749E-04 -2.05930952E-04  6.83032159E-04  2.86918975E-05  1.48790980E-04
 -1.21449049E-03 -7.59880064E-04  2.66409263E-03  3.28394372E-04  8.15176395E-04
 -2.56300985E-03  1.29055793E-04  5.16855780E-05 -1.62842271E-05 -1.21118272E-04
 -1.86778998E-05 -4.95221830E-05  1.00592425E-05 -8.83950731E-06 -2.16764181E-05
  1.81199494E-05 -2.57660782E-05  8.83788511E-05  4.23762920E-05  2.55944280E-05
 -4.48388333E-05  1.24570953E-04
Cartesian Force Constants                  R   N=         378
  5.25438333E-01  5.05566019E-02  5.45522872E-01  4.06380437E-15 -9.11212445E-14
  5.74156082E-01 -1.45379314E-01  6.71384716E-02  8.47444930E-14  4.51176441E-01
  5.25698117E-02 -1.40639517E-01  7.56009380E-14 -6.58418617E-03  5.76736550E-01
  3.40619419E-15 -9.32297271E-16 -8.58837127E-02 -1.73390187E-13 -8.08948857E-14
  6.01495213E-01 -4.26581968E-02 -2.62966081E-02 -8.18318887E-14 -1.88425215E-01
 -2.82807431E-02  1.07637632E-13  3.18150209E-01  1.17032897E-02  9.18032780E-03
  1.27187755E-14 -8.91027125E-02 -1.33172362E-01  2.10872225E-13  4.52207414E-03
  6.32540995E-01 -2.68350508E-15  9.46605640E-15  5.52868255E-05  4.57259610E-15
  6.66119233E-14 -5.98686622E-02 -1.50976955E-14 -6.20284612E-14  2.39452772E-02
  1.16805970E-03 -1.55739879E-03  5.24856422E-14 -1.53489111E-03 -4.55206135E-02
 -1.54254454E-14 -6.38679001E-02  1.29977914E-01 -2.52002348E-15  7.16615722E-02
  3.28327636E-03  5.41095500E-03 -6.66211938E-14  7.80598140E-03 -2.16036681E-02
 -4.01954566E-14  7.08783685E-02 -4.79674279E-01  3.59403522E-14 -7.94147950E-02
  4.96009336E-01 -3.25157641E-15  5.48099089E-14  4.59857887E-03 -5.72664411E-14
 -1.12802941E-13 -7.41331667E-03  3.78002327E-14  6.30159101E-14  1.06293040E-02
  1.73969884E-14 -3.05757010E-14 -3.02427483E-03  5.54133063E-04  1.67863245E-02
  2.36701655E-02 -4.78232838E-02  5.63560727E-03  3.26151814E-03 -1.19796425E-02
 -3.00312480E-02 -2.01005998E-02 -3.58882774E-03 -1.11082750E-03 -4.32796313E-03
  6.19460921E-02  2.29552451E-03 -1.14597083E-02 -1.77996769E-02  3.78110562E-03
 -1.32447931E-01 -1.10813478E-01 -1.25861721E-02 -1.56846339E-02 -1.14010860E-02
 -2.24983629E-03 -6.10295569E-04 -2.94875509E-03  5.81972915E-03  1.48425228E-01
 -7.42904087E-05  1.76637025E-03  1.44845109E-03  2.27661278E-03 -1.14800239E-01
 -2.24018711E-01 -6.06513557E-03 -1.40322610E-03  1.07783350E-02  1.72714636E-04
  1.85016519E-03 -1.00551134E-03  7.43480417E-04  1.27526318E-01  2.34132183E-01
  5.54133063E-04  1.67863245E-02 -2.36701655E-02 -4.78232838E-02  5.63560727E-03
 -3.26151814E-03 -1.19796425E-02 -3.00312480E-02  2.01005998E-02 -3.58882774E-03
 -1.11082750E-03  4.32796313E-03  3.25708913E-03  4.13436974E-04  2.07808606E-03
  6.19460921E-02  2.29552451E-03 -1.14597083E-02  1.77996769E-02  3.78110562E-03
 -1.32447931E-01  1.10813478E-01 -1.25861721E-02 -1.56846339E-02  1.14010860E-02
 -2.24983629E-03 -6.10295569E-04  2.94875509E-03  4.13436974E-04  1.24334320E-02
 -1.52057070E-02  5.81972915E-03  1.48425228E-01  7.42904087E-05 -1.76637025E-03
  1.44845109E-03 -2.27661278E-03  1.14800239E-01 -2.24018711E-01  6.06513557E-03
  1.40322610E-03  1.07783350E-02 -1.72714636E-04 -1.85016519E-03 -1.00551134E-03
 -2.07808606E-03  1.52057070E-02 -2.41558800E-02 -7.43480417E-04 -1.27526318E-01
  2.34132183E-01 -2.40166000E-01 -1.17979735E-01  1.69693719E-14 -1.88615464E-02
 -1.95224433E-02  1.79893850E-14 -6.26872087E-03  3.26133377E-03 -9.50378428E-15
  5.80365316E-04  2.05338880E-03 -7.15976695E-15  9.58088920E-04  3.52090274E-04
  7.42958563E-04  9.58088920E-04  3.52090274E-04 -7.42958563E-04  2.60627072E-01
 -1.19884962E-01 -1.24297270E-01  3.02485630E-14  1.60378744E-02  1.44914336E-02
  2.21103974E-14  6.32573620E-03 -1.17930413E-03 -7.01400217E-15  4.70015295E-04
 -6.68427951E-04 -2.39908280E-15 -9.31824546E-04  5.18011439E-04 -3.13332846E-04
 -9.31824546E-04  5.18011439E-04  3.13332846E-04  1.30197409E-01  1.30747850E-01
 -1.89841372E-14 -6.50452808E-15 -4.76171098E-02  1.63267509E-14 -6.29940812E-14
 -2.09894946E-03  2.68248581E-14 -1.07760207E-14  2.26242217E-03 -2.63927463E-14
  6.42931793E-15 -9.98124331E-04 -8.87876475E-05  1.05535806E-04 -5.98353568E-05
  8.87876475E-05 -1.05535806E-04 -5.98353568E-05  3.09599076E-14  2.19627109E-14
  4.69159530E-02 -4.97555739E-02 -2.71699011E-03  1.85453700E-03 -6.64453549E-04
  1.80334799E-02 -2.44197019E-02  3.51455433E-03 -1.49701437E-04  1.02563456E-03
 -4.14775279E-04 -1.19228252E-03 -6.54038686E-04  1.04022147E-03 -1.30853199E-03
  2.79914778E-04 -4.36387073E-03  3.48265387E-03  1.54341257E-04  1.08632591E-03
 -1.56412118E-02  2.43610154E-02  5.06238960E-02 -1.40953341E-03 -1.36128976E-01
  1.20067340E-01 -1.42881993E-03 -1.54582872E-02  1.96537896E-02 -9.88241682E-04
  1.83694541E-03 -1.73172843E-03  2.72275344E-04  8.73337864E-04  2.00649773E-04
 -9.11241727E-04  5.21577689E-04 -1.98414290E-04  4.33004391E-03 -1.69567987E-03
 -7.78065882E-04  6.42933466E-04 -1.00651523E-02  1.39010638E-02 -1.01429012E-03
  1.46995343E-01  2.03030757E-03  1.21360192E-01 -2.24103013E-01  5.86106597E-04
 -2.58437912E-04  9.03424521E-04 -8.78433820E-04 -1.33529426E-03  7.09850997E-04
 -1.04713939E-03  3.96440372E-04 -8.90572201E-04 -6.69505912E-04  1.00852009E-05
  1.14332913E-03  4.10221526E-04 -1.15350052E-04  1.73763877E-03  5.00403040E-04
 -1.22655208E-03  8.27739561E-04 -1.76683102E-03 -1.34972859E-01  2.40299242E-01
 -4.97555739E-02 -2.71699011E-03 -1.85453700E-03 -6.64453549E-04  1.80334799E-02
  2.44197019E-02  3.51455433E-03 -1.49701437E-04 -1.02563456E-03 -4.14775279E-04
 -1.19228252E-03  6.54038686E-04 -4.36387073E-03  3.48265387E-03 -1.54341258E-04
  1.04022147E-03 -1.30853199E-03 -2.79914778E-04  1.08632591E-03 -1.56412118E-02
 -2.43610154E-02 -1.06632423E-03  5.06874159E-04  8.34871411E-04  5.06238960E-02
 -1.40953341E-03 -1.36128976E-01 -1.20067340E-01 -1.42881993E-03 -1.54582872E-02
 -1.96537896E-02 -9.88241682E-04  1.83694541E-03  1.73172843E-03  2.72275344E-04
  8.73337864E-04 -2.00649773E-04  4.33004391E-03 -1.69567987E-03  7.78065882E-04
 -9.11241727E-04  5.21577689E-04  1.98414290E-04  6.42933466E-04 -1.00651523E-02
 -1.39010638E-02  5.06874159E-04  1.31208909E-02  1.61417757E-02 -1.01429012E-03
  1.46995343E-01 -2.03030757E-03 -1.21360192E-01 -2.24103013E-01 -5.86106597E-04
  2.58437912E-04  9.03424521E-04  8.78433820E-04  1.33529426E-03  7.09850997E-04
  1.04713939E-03 -3.96440372E-04 -8.90572201E-04 -4.10221526E-04  1.15350052E-04
  1.73763877E-03  6.69505912E-04 -1.00852010E-05  1.14332913E-03 -5.00403040E-04
  1.22655208E-03  8.27739561E-04 -8.34871411E-04 -1.61417757E-02 -2.06276391E-02
  1.76683102E-03  1.34972859E-01  2.40299242E-01
IRC Reference Energy                       R     -1.550000000000000E+02
IRC point       1 Results for each geome   R   N=          26
 -3.16048327E-02  0.00000000E+00 -3.16318380E-02 -1.07012354E-01 -3.17116002E-02
 -2.14188016E-01 -3.18404370E-02 -3.21386316E-01 -3.20126754E-02 -4.28589158E-01
 -3.22207795E-02 -5.35795669E-01 -3.24559640E-02 -6.43004423E-01 -3.27081542E-02
 -7.50215349E-01 -3.29667911E-02 -8.57427829E-01 -3.32213536E-02 -9.64640138E-01
 -3.34611359E-02 -1.07184662E+00 -3.36756723E-02 -1.17901992E+00 -3.38659772E-02
 -1.28592991E+00
IRC point       1 Geometries               R   N=         351
  2.36066358E+00 -6.76483992E-01  0.00000000E+00  7.27377886E-02  1.07304090E+00
  0.00000000E+00 -2.27846282E+00 -2.47061833E-01  0.00000000E+00 -1.92418500E+00
 -2.04088252E+00  0.00000000E+00  1.30671803E-01  2.30642160E+00  1.67091632E+00
  1.30671803E-01  2.30642160E+00 -1.67091632E+00  4.12534294E+00  4.06786656E-01
  0.00000000E+00  2.36213180E+00 -1.88971592E+00  1.68174753E+00  2.36213180E+00
 -1.88971592E+00 -1.68174753E+00  2.36066706E+00 -6.76456747E-01 -2.83168900E-03
  7.26989191E-02  1.07301434E+00  5.30074380E-03 -2.27830670E+00 -2.47221111E-01
 -8.30464287E-03 -1.92577765E+00 -2.03830290E+00  9.73655939E-02  1.35296311E-01
  2.30186135E+00  1.68042903E+00  1.25633285E-01  2.31091141E+00 -1.66138785E+00
  4.12535997E+00  4.06807254E-01 -1.09376897E-03  2.36505065E+00 -1.89278304E+00
  1.67715281E+00  2.35914625E+00 -1.88665898E+00 -1.68628208E+00  2.36069268E+00
 -6.76402114E-01 -5.97968133E-03  7.25834434E-02  1.07295799E+00  1.11613171E-02
 -2.27788642E+00 -2.47680330E-01 -1.59774524E-02 -1.93028813E+00 -2.03070543E+00
  1.94373629E-01  1.39817429E-01  2.29649800E+00  1.69103756E+00  1.19946435E-01
  2.31608314E+00 -1.65072672E+00  4.12538115E+00  4.06916597E-01 -2.46511412E-03
  2.36825237E+00 -1.89647752E+00  1.67172545E+00  2.35587696E+00 -1.88302368E+00
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  1.70209075E+00  1.13675506E-01  2.32138859E+00 -1.63955195E+00  4.12540937E+00
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  1.47879184E-01  2.28510828E+00  1.71312701E+00  1.07197731E-01  2.32660590E+00
 -1.62833766E+00  4.12544698E+00  4.07410182E-01 -5.63161883E-03  2.37491809E+00
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 -1.97782027E+00  4.81520882E-01  1.51053764E-01  2.27921454E+00  1.72425333E+00
  1.00600952E-01  2.33185253E+00 -1.61697144E+00  4.12549748E+00  4.07797884E-01
 -7.38636296E-03  2.37832924E+00 -1.90950155E+00  1.65281819E+00  2.34531664E+00
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  7.13805930E-02  1.07219042E+00  3.64083784E-02 -2.27381911E+00 -2.52023577E-01
 -4.08028242E-02 -1.97929784E+00 -1.95047519E+00  5.74409175E-01  1.53621172E-01
  2.27308627E+00  1.73552285E+00  9.39813841E-02  2.33718478E+00 -1.60539245E+00
  4.12556364E+00  4.08291193E-01 -9.29141133E-03  2.38182217E+00 -1.91443645E+00
  1.64574514E+00  2.34157731E+00 -1.86532017E+00 -1.71535186E+00  2.36114718E+00
 -6.75386666E-01 -2.31902105E-02  7.09375530E-02  1.07186264E+00  4.30020544E-02
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  6.65213797E-01  1.55583893E-01  2.26665410E+00  1.74702292E+00  8.74196636E-02
  2.34266248E+00 -1.59350331E+00  4.12564720E+00  4.08908370E-01 -1.13696058E-02
  2.38542966E+00 -1.91980503E+00  1.63810268E+00  2.33771272E+00 -1.85986806E+00
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  1.07146853E+00  4.98323148E-02 -2.27080859E+00 -2.55394668E-01 -5.00763920E-02
 -2.02247974E+00 -1.88217014E+00  7.53499858E-01  1.56985259E-01  2.25982736E+00
  1.75888175E+00  8.09840247E-02  2.34836286E+00 -1.58116084E+00  4.12574705E+00
  4.09676493E-01 -1.36460175E-02  2.38919736E+00 -1.92573161E+00  1.62971693E+00
  2.33371169E+00 -1.85370134E+00 -1.72945872E+00  2.36160096E+00 -6.74500817E-01
 -3.09245779E-02  6.99600403E-02  1.07099827E+00  5.70318077E-02 -2.26926201E+00
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  1.57935537E-01  2.25247003E+00  1.77130404E+00  7.47111869E-02  2.35440308E+00
 -1.56813632E+00  4.12585403E+00  4.10635825E-01 -1.61437830E-02  2.39318768E+00
 -1.93239427E+00  1.62033653E+00  2.32956899E+00 -1.84657225E+00 -1.73764627E+00
  2.36191600E+00 -6.73900289E-01 -3.53017747E-02  6.94486540E-02  1.07044389E+00
  6.48324533E-02 -2.26783631E+00 -2.58990699E-01 -5.53698570E-02 -2.07747334E+00
 -1.79813025E+00  9.20292799E-01  1.58641581E-01  2.24436112E+00  1.78464670E+00
  6.85931178E-02  2.36098453E+00 -1.55403393E+00  4.12594348E+00  4.11844665E-01
 -1.88870320E-02  2.39748776E+00 -1.94006692E+00  1.60956545E+00  2.32527513E+00
 -1.83811412E+00 -1.74704268E+00  2.36227553E+00 -6.73158803E-01 -4.03240150E-02
  6.89332411E-02  1.06980163E+00  7.36310133E-02 -2.26670586E+00 -2.60520724E-01
 -5.54719817E-02 -2.10835652E+00 -1.75235700E+00  9.96897316E-01  1.59469600E-01
  2.23513274E+00  1.79952317E+00  6.25465283E-02  2.36845393E+00 -1.53817648E+00
  4.12596464E+00  4.13378421E-01 -2.19081797E-02  2.40220790E+00 -1.94917179E+00
  1.59676843E+00  2.32079302E+00 -1.82776972E+00 -1.75824029E+00  2.36266465E+00
 -6.72283312E-01 -4.57348745E-02  6.84614087E-02  1.06912490E+00  8.29892893E-02
 -2.26560484E+00 -2.62242399E-01 -5.51335393E-02 -2.14236897E+00 -1.70324803E+00
  1.06859196E+00  1.59851231E-01  2.22675409E+00  1.81400345E+00  5.78921091E-02
  2.37503133E+00 -1.52275813E+00  4.12597030E+00  4.15113832E-01 -2.47680758E-02
  2.40667204E+00 -1.95840582E+00  1.58335096E+00  2.31670306E+00 -1.81682335E+00
 -1.76999606E+00
