[Molden Format] [Title] output-h2o-vibrations [Atoms] (AU) O 1 8 0.000000000000 0.000000000000 0.000000000000 H 2 1 0.000000000000 1.499219890150 -1.159365874719 H 3 1 0.000000000000 -1.499219890150 -1.159365874719 [GTO] 1 0 s 6 1.00 5.4846717000E+03 1.8310998055E-03 8.2523495000E+02 1.3950098518E-02 1.8804696000E+02 6.8445092731E-02 5.2964500000E+01 2.3271427528E-01 1.6897570000E+01 4.7019295006E-01 5.7996353000E+00 3.5852086192E-01 s 3 1.00 1.5539616000E+01 -1.1077750383E-01 3.5999336000E+00 -1.4802630511E-01 1.0137618000E+00 1.1307670390E+00 p 3 1.00 1.5539616000E+01 7.0874299543E-02 3.5999336000E+00 3.3975279781E-01 1.0137618000E+00 7.2715859531E-01 s 1 1.00 2.7000580000E-01 1.0000000000E+00 p 1 1.00 2.7000580000E-01 1.0000000000E+00 d 1 1.00 8.0000000000E-01 1.0000000000E+00 2 0 s 3 1.00 1.8731137000E+01 3.3494599523E-02 2.8253937000E+00 2.3472694666E-01 6.4012170000E-01 8.1375731841E-01 s 1 1.00 1.6127780000E-01 1.0000000000E+00 3 0 s 3 1.00 1.8731137000E+01 3.3494599523E-02 2.8253937000E+00 2.3472694666E-01 6.4012170000E-01 8.1375731841E-01 s 1 1.00 1.6127780000E-01 1.0000000000E+00 [5D] [MO] Sym= A Ene= -20.5638653564 Spin= Alpha Occup= 2.00000000 1 -9.958229075585E-01 2 -2.176593845180E-02 3 -1.816995815320E-17 4 -7.557047867812E-17 5 1.594154851992E-03 6 7.834178423237E-03 7 1.408291859680E-17 8 1.107999104654E-16 9 -1.801778180279E-03 10 3.657761362758E-05 11 1.781635607635E-21 12 1.991786284670E-18 13 -3.364770072206E-04 14 -3.155793854524E-19 15 -3.517561323703E-04 16 -1.789732771166E-03 17 -3.517561323704E-04 18 -1.789732771165E-03 Sym= A Ene= -1.3190129745 Spin= Alpha Occup= 2.00000000 1 2.150150026443E-01 2 -4.709713724392E-01 3 -6.579823182396E-17 4 -5.642626912222E-17 5 8.064174974360E-02 6 -5.067590762877E-01 7 7.693563444968E-17 8 1.447472503737E-15 9 5.755271747214E-02 10 -5.324393157652E-03 11 -2.919517894945E-18 12 8.322405947271E-17 13 1.617233321386E-02 14 1.795558288538E-18 15 -1.206439766972E-01 16 5.328438721919E-03 17 -1.206439766972E-01 18 5.328438721924E-03 Sym= A Ene= -0.6824719328 Spin= Alpha Occup= 2.00000000 1 -1.861054299612E-16 2 8.042364090455E-16 3 1.336327290634E-16 4 4.995086652697E-01 5 8.771246267411E-16 6 -8.456326636732E-17 7 -1.905392547187E-16 8 3.150120714672E-01 9 1.009912991493E-15 10 -8.405669460644E-17 11 -5.154177366416E-18 12 -5.068995999942E-02 13 1.227507307217E-16 14 4.964548941420E-17 15 2.260998749759E-01 16 1.223792393017E-01 17 -2.260998749759E-01 18 -1.223792393017E-01 Sym= A Ene= -0.5624243309 Spin= Alpha Occup= 2.00000000 1 -6.811162281776E-02 2 1.686097415211E-01 3 -6.085416817450E-16 4 -1.063152557041E-15 5 5.494885864524E-01 6 2.719251388428E-01 7 -5.476905240181E-16 8 -2.798148118393E-16 9 4.091497130787E-01 10 -3.271552654560E-02 11 3.311082463791E-17 12 -3.327779637819E-17 13 8.351574484483E-03 14 4.189360225989E-18 15 -1.433435033499E-01 16 -8.894015759547E-02 17 -1.433435033499E-01 18 -8.894015759547E-02 Sym= A Ene= -0.4946750099 Spin= Alpha Occup= 2.00000000 1 5.972854039057E-17 2 -3.189467892799E-16 3 -6.404646998912E-01 4 4.937227416563E-17 5 -4.933728604168E-16 6 2.209486253538E-16 7 -5.106476688102E-01 8 -3.527916732565E-16 9 -6.127603936457E-16 10 3.269998751528E-17 11 3.158264963249E-02 12 1.294085127542E-16 13 -2.769573658381E-17 14 -1.036738229627E-16 15 1.864953728683E-16 16 -7.150294287141E-17 17 4.276184978002E-17 18 -2.992792698197E-16 Sym= A Ene= 0.2039085465 Spin= Alpha Occup= 0.00000000 1 -8.534807965514E-02 2 1.059344262841E-01 3 4.421186491045E-17 4 -7.696123443243E-15 5 -2.358796028762E-01 6 1.116071847082E+00 7 -1.827357235224E-17 8 -2.343505102763E-14 9 -4.943729283876E-01 10 1.354594623965E-02 11 -1.239275927712E-17 12 8.441188019659E-16 13 -6.824988552097E-03 14 4.748271445687E-18 15 -6.599056764851E-02 16 -9.629806835866E-01 17 -6.599056764851E-02 18 -9.629806835866E-01 Sym= A Ene= 0.2916303662 Spin= Alpha Occup= 0.00000000 1 -2.417682301301E-15 2 3.323493373970E-16 3 -5.786050595729E-17 4 3.434650081867E-01 5 -7.737654605327E-15 6 3.519500841853E-14 7 -9.131447306327E-17 8 8.123407003040E-01 9 -1.252854749501E-14 10 4.922869289366E-16 11 9.339907828608E-17 12 -2.010217143322E-02 13 -3.523962864328E-16 14 -1.005370448693E-17 15 -6.124547463545E-02 16 -1.301194712071E+00 17 6.124547463545E-02 18 1.301194712071E+00 Sym= A Ene= 1.0031402028 Spin= Alpha Occup= 0.00000000 1 -1.039031039542E-15 2 4.063276812906E-15 3 -3.380173301590E-15 4 -1.428428853911E-01 5 -9.884295472071E-15 6 -2.958021882648E-16 7 3.284506051090E-15 8 -4.817245299158E-01 9 1.050448001593E-15 10 -1.661884883996E-17 11 7.725218839638E-17 12 -2.019434267805E-01 13 1.902331216160E-15 14 5.391212665947E-16 15 8.403549691937E-01 16 -5.909145631272E-01 17 -8.403549691937E-01 18 5.909145631272E-01 Sym= A Ene= 1.1083279910 Spin= Alpha Occup= 0.00000000 1 -5.875473912558E-02 2 2.932732231608E-01 3 -2.305023134469E-15 4 -3.768615881939E-16 5 -3.820015569112E-01 6 -2.064528232492E-01 7 2.566901542425E-15 8 1.204325991270E-14 9 -8.775951391424E-02 10 1.385121487176E-02 11 -6.643085888215E-17 12 3.757889800232E-15 13 1.990367196643E-01 14 1.866333790909E-17 15 -8.589321610332E-01 16 5.414865839384E-01 17 -8.589321610332E-01 18 5.414865839384E-01 Sym= A Ene= 1.1683800422 Spin= Alpha Occup= 0.00000000 1 3.079538923466E-16 2 -2.163883229419E-15 3 -9.621968226591E-01 4 1.041454724508E-15 5 -1.987084176636E-15 6 1.404059552386E-15 7 1.036460081142E+00 8 4.980146412359E-16 9 3.839487519923E-15 10 -3.306778453851E-16 11 -1.547181783203E-02 12 1.188686737907E-15 13 -7.272936968117E-16 14 4.248974739109E-17 15 -1.737000663247E-16 16 1.754611039417E-15 17 5.964858905129E-15 18 -4.614473074511E-15 Sym= A Ene= 1.2041855274 Spin= Alpha Occup= 0.00000000 1 -4.827146772033E-02 2 4.075468656070E-01 3 -3.386306868150E-15 4 1.344715558176E-14 5 8.895230684828E-01 6 -1.803760418124E-01 7 3.551969184888E-15 8 -1.993078384373E-14 9 -1.122897062551E+00 10 2.266086966571E-02 11 -5.572090617146E-17 12 -7.404988167342E-16 13 5.895100583506E-02 14 4.228334736946E-18 15 -1.933894774021E-01 16 -6.026345829930E-02 17 -1.933894774021E-01 18 -6.026345829931E-02 Sym= A Ene= 1.3689037016 Spin= Alpha Occup= 0.00000000 1 2.997104008060E-16 2 5.875652723248E-15 3 5.643440940669E-16 4 1.025137025666E+00 5 -1.385048033849E-14 6 -1.676443594594E-14 7 -8.389495262638E-16 8 -1.534489179544E+00 9 2.004986246888E-14 10 2.791102914637E-16 11 -1.303638532750E-15 12 -2.213280333582E-02 13 -9.044366883318E-16 14 -2.390420578324E-16 15 -4.221996917192E-02 16 8.148570886385E-01 17 4.221996917192E-02 18 -8.148570886384E-01 Sym= A Ene= 1.6540102116 Spin= Alpha Occup= 0.00000000 1 6.578896326751E-02 2 -1.578181706908E+00 3 -1.207955089473E-16 4 5.553953684697E-15 5 2.609962182767E-01 6 2.390955094291E+00 7 -1.422960851670E-16 8 -9.839902824447E-15 9 -7.129978391947E-01 10 4.262228224362E-02 11 -1.054239830623E-19 12 -9.208099027992E-16 13 2.612565147681E-01 14 -1.329338500179E-17 15 -2.176176619458E-01 16 -5.876239790586E-01 17 -2.176176619458E-01 18 -5.876239790586E-01 Sym= A Ene= 2.0318416444 Spin= Alpha Occup= 0.00000000 1 -1.122266513478E-03 2 1.103449432142E-01 3 -3.752262478495E-16 4 -1.137892036364E-15 5 -1.265098504913E-02 6 -2.030074461493E-01 7 2.735774706866E-16 8 1.998445270143E-15 9 1.266465173563E-01 10 9.884532284165E-01 11 -4.533772979231E-15 12 -9.089755328398E-16 13 1.168164262376E-01 14 5.561158382518E-15 15 7.111926818130E-02 16 3.659265005651E-02 17 7.111926818130E-02 18 3.659265005652E-02 Sym= A Ene= 2.0442740264 Spin= Alpha Occup= 0.00000000 1 5.001467655355E-18 2 -6.438744150158E-16 3 4.181729155543E-18 4 1.152167753065E-15 5 7.984099572217E-17 6 1.165009507916E-15 7 3.518836688719E-16 8 -6.840731622932E-16 9 -7.163999683150E-16 10 -5.513260031846E-15 11 9.330302238445E-15 12 1.575189380551E-16 13 -6.657679061003E-16 14 1.000000000000E+00 15 -1.172610647166E-15 16 7.282769420800E-16 17 3.894839525691E-16 18 -1.155149655982E-15 Sym= A Ene= 2.0754304653 Spin= Alpha Occup= 0.00000000 1 1.708670838109E-17 2 5.149743925904E-16 3 5.343944086736E-03 4 1.366053119263E-15 5 -1.028478521920E-16 6 -9.459223043179E-16 7 3.218343702895E-02 8 -2.831049649610E-15 9 5.940203952157E-16 10 4.455523089832E-15 11 9.993813882073E-01 12 4.068729019492E-16 13 5.159679106902E-16 14 -9.328381079623E-15 15 2.645948937763E-16 16 2.268123906876E-15 17 3.701082645177E-16 18 -1.908146029422E-15 Sym= A Ene= 2.5755405275 Spin= Alpha Occup= 0.00000000 1 -1.335853624946E-02 2 -5.691579383756E-01 3 -1.674088231596E-16 4 9.621854139103E-16 5 8.055812532277E-02 6 1.220199257193E+00 7 -4.966916603981E-17 8 -3.660293183951E-15 9 -6.662404520484E-01 10 1.490139039776E-01 11 -1.678372412389E-17 12 4.190478793643E-15 13 -1.054836987711E+00 14 -1.323042966932E-17 15 -7.675009521079E-01 16 -9.009658189117E-02 17 -7.675009521079E-01 18 -9.009658189117E-02 Sym= A Ene= 2.8677240822 Spin= Alpha Occup= 0.00000000 1 -5.399499260021E-17 2 1.386259052360E-15 3 5.988466740497E-16 4 6.886683740403E-02 5 -3.626793632296E-16 6 -3.422292715494E-15 7 -1.076241803197E-15 8 -7.844367020136E-01 9 2.469279014355E-15 10 2.974175597854E-16 11 -4.903380931979E-16 12 1.232344992256E+00 13 3.639641316717E-15 14 5.431098516049E-18 15 8.675122461792E-01 16 -6.740263403094E-02 17 -8.675122461792E-01 18 6.740263403094E-02