Enalapril Maleate Form 1 Frequency Input CRYSTAL 0 0 0 4 11.15765506 6.59588845 17.55754485 103.838625 67 6 -1.479132145796E-01 -1.770620293499E-01 -2.418883456862E-01 6 -2.739538192420E-01 -1.024560921122E-01 -2.415147178893E-01 8 -2.977561443107E-01 9.271893098158E-02 -2.444064967925E-01 8 -3.552865515166E-01 -2.297134868338E-01 -2.386186252756E-01 6 -4.183818864676E-02 -7.253900217364E-02 -2.351471658414E-01 6 -1.701855548981E-02 1.505083563007E-01 -2.242173581074E-01 8 -1.066179441763E-01 2.779209227744E-01 -2.358055554865E-01 8 9.526021053961E-02 2.019142640155E-01 -2.029987738081E-01 1 -1.437975022763E-01 -3.424039127999E-01 -2.456808592807E-01 1 4.112173869404E-02 -1.605411577820E-01 -2.351752184600E-01 1 -2.127114745239E-01 1.831491188618E-01 -2.433256447023E-01 6 2.986339781068E-01 -3.050312686642E-01 -2.679609803042E-01 8 3.708991180292E-01 -4.461022789928E-01 -2.533538693757E-01 8 1.836845716835E-01 -3.129675217561E-01 -3.139971288370E-01 6 1.449036006527E-01 4.909845642832E-01 -3.509172065292E-01 6 1.636125674271E-02 -4.847548905142E-01 -4.022812995582E-01 6 3.262288878181E-01 -8.970809545004E-02 -2.377743528296E-01 6 3.161782577437E-01 6.396256041278E-02 -3.041023738474E-01 6 3.997754640559E-01 2.760429207190E-02 -3.606633706093E-01 6 3.808464619951E-01 1.944333824397E-01 -4.210786523668E-01 6 4.539135484316E-01 3.699935879332E-01 -4.080754597609E-01 6 2.857814351684E-01 1.820401546602E-01 -4.895125847725E-01 6 4.331938216386E-01 -4.716364842637E-01 -4.624513130687E-01 6 2.638344092312E-01 3.410968770190E-01 4.563265037427E-01 6 3.377637043051E-01 -4.852826527546E-01 4.696164168613E-01 7 4.502491611111E-01 -9.117010213119E-02 -1.812602546600E-01 6 4.910680181342E-01 1.109844965515E-01 -1.440258823323E-01 6 -3.861323752639E-01 7.286928575991E-02 -8.483268991411E-02 8 -3.627817667794E-01 -9.835674118950E-02 -5.517276973144E-02 6 3.971072698049E-01 1.968314046621E-01 -1.026049210242E-01 7 -3.095122278134E-01 2.319111728545E-01 -6.452463954247E-02 6 -1.891699506917E-01 2.010891192844E-01 -9.571927822251E-03 6 -1.992427529779E-01 1.038986099786E-01 6.752360191660E-02 8 -1.120671506764E-01 -3.562659252222E-02 9.007196690484E-02 8 -2.736000674623E-01 1.581329186066E-01 1.048340881322E-01 6 -1.343504977683E-01 4.159111440392E-01 2.516256979333E-03 6 -1.903254951579E-01 -4.791499411928E-01 -7.571181490406E-02 6 -3.219985187282E-01 4.374092946454E-01 -9.904716699646E-02 1 -4.724402676699E-01 3.830288223928E-01 -3.546675799891E-01 1 4.925642413465E-01 -3.381345888204E-01 -4.523589442507E-01 1 3.224789708359E-01 -3.620493509611E-01 4.268785656456E-01 1 1.897637915275E-01 3.289414110388E-01 4.032190570075E-01 1 2.291407754008E-01 4.510373440682E-02 4.993929387656E-01 1 -4.800477332768E-01 -1.475002549016E-01 -2.083659963915E-01 1 4.471258925111E-01 -1.926833988030E-01 -1.367907855453E-01 1 -4.957432327767E-01 2.117389470851E-01 -1.909844624651E-01 1 -3.322958799872E-02 4.110948043940E-01 1.648818913678E-02 1 -1.638856806650E-01 4.910472880727E-01 5.091423060319E-02 1 -1.390619312338E-01 4.784167014022E-01 -1.194607737403E-01 1 -1.910539237339E-01 -3.137497542818E-01 -7.020301768844E-02 1 -3.580816092059E-01 4.321340758930E-01 -1.628476596505E-01 1 -3.846824529888E-01 -4.701875512594E-01 -7.358454718504E-02 1 2.579411787574E-01 -4.890320398292E-02 -2.044630469537E-01 1 3.321724621172E-01 2.169204715200E-01 -2.790240764954E-01 1 2.191850977315E-01 5.989082200496E-02 -3.370474434962E-01 1 3.787298793942E-01 -1.206223000429E-01 -3.896175685334E-01 1 4.972378422760E-01 2.436722744645E-02 -3.285863071303E-01 1 1.470536563919E-01 3.804537230442E-01 -3.038987652207E-01 1 2.118131061345E-01 4.466873022053E-01 -3.846855293635E-01 1 -1.323649287020E-01 1.016027699904E-01 -3.706770716637E-02 1 3.105704150434E-01 2.368710929169E-01 -1.441768581791E-01 1 4.330133850145E-01 3.346533129442E-01 -7.041296735627E-02 1 3.778746709163E-01 8.694309734007E-02 -6.002889298324E-02 1 1.282392253877E-02 -3.660078271478E-01 -4.466706637405E-01 1 -5.031377682770E-02 -4.489119119743E-01 -3.672845145881E-01 1 -1.204792841173E-02 3.713192843777E-01 -4.329846451402E-01 1 -1.144419319311E-01 -1.094558539539E-01 1.408662174319E-01 FREQCALC INTENS NUMDERIV 2 END END 1 4 0 0 3 1.0 1.0 34.0613410 0.60251978E-02 5.1235746 0.45021094E-01 1.1646626 0.20189726 0 0 1 0.0 1.0 0.32723041 1.0000000 0 0 1 0.0 1.0 0.10307241 1.0000000 0 2 1 0.0 1.0 0.8000000 1.0000000 6 10 0 0 5 2.0 1.0 8506.0384000 0.53373664E-03 1275.7329000 0.41250232E-02 290.3118700 0.21171337E-01 82.0562000 0.82417860E-01 26.4796410 0.24012858 0 0 1 2.0 1.0 9.2414585 1.0000000 0 0 1 0.0 1.0 3.3643530 1.0000000 0 0 1 0.0 1.0 0.87174164 1.0000000 0 0 1 0.0 1.0 0.36352352 1.0000000 0 0 1 0.0 1.0 0.12873135 1.0000000 0 2 4 2.0 1.0 34.7094960 0.53300974E-02 7.9590883 0.35865814E-01 2.3786972 0.14200299 0.81540065 0.34203105 0 2 1 0.0 1.0 0.28953785 1.0000000 0 2 1 0.0 1.0 0.10084754 1.0000000 0 3 1 0.0 1.0 0.8000000 1.0000000 7 10 0 0 5 2.0 1.0 11913.4167560 -0.52297017365E-03 1786.7213834 -0.40428404036E-02 406.59012834 -0.20772715125E-01 114.92525065 -0.81183137849E-01 37.105883422 -0.23871497395 0 0 1 2.0 1.0 12.971676198 1.0000000 0 0 1 0.0 1.0 4.7302291164 1.0000000 0 0 1 0.0 1.0 1.2525184258 1.0000000 0 0 1 0.0 1.0 0.51260071231 1.0000000 0 0 1 0.0 1.0 0.17939714002 1.0000000 0 2 4 3.0 1.0 49.218758392 0.55526953476E-02 11.348935304 0.38054617957E-01 3.4285088246 0.14941412242 1.1799512559 0.34898187368 0 2 1 0.0 1.0 0.41726122577 1.0000000 0 2 1 0.0 1.0 0.14295131280 1.0000000 0 3 1 0.0 1.0 1.0000000 1.0000000 8 10 0 0 5 2.0 1.0 15902.6474590 0.51499803703E-03 2384.9537829 0.39819764428E-02 542.71957182 0.20476971922E-01 153.40407874 0.80262367915E-01 49.545716140 0.23766839947 0 0 1 2.0 1.0 17.339649897 1.0000000 0 0 1 0.0 1.0 6.3303355272 1.0000000 0 0 1 0.0 1.0 1.6995882201 1.0000000 0 0 1 0.0 1.0 0.68954491271 1.0000000 0 0 1 0.0 1.0 0.23936028181 1.0000000 0 2 4 4.0 1.0 63.270524011 0.60709205960E-02 14.623312295 0.41947688723E-01 4.4489518003 0.16156883988 1.5281513180 0.35682779292 0 2 1 0.0 1.0 0.52997315870 1.0000000 0 2 1 0.0 1.0 0.17509445998 1.0000000 0 3 1 0.0 1.0 1.2000000 1.0000000 35 17 0 0 6 2.0 1.00 646312.4103900 0.20844173405E-03 96873.0389000 0.16169556764E-02 22048.9675740 0.84224934763E-02 6248.3557482 0.34360876797E-01 2048.7467977 0.11206361063 754.70826963 0.27360431084 0 0 2 2.0 1.00 302.69689103 0.40561279803 124.16866898 0.32541501049 0 0 1 2.0 1.00 31.544281070 1.0000000 0 0 1 2.0 1.00 14.029435981 1.0000000 0 0 1 0.0 1.00 4.9416679228 1.0000000 0 0 1 0.0 1.00 2.0756618020 1.0000000 0 0 1 0.0 1.00 0.42101474441 1.0000000 0 0 1 0.0 1.00 0.16058114367 1.0000000 0 2 3 6.0 1.00 3890.7181798 0.15119787124E-02 923.85869493 0.12529302998E-01 300.75537085 0.60405586937E-01 0 2 3 6.0 1.00 115.96376914 0.21102288964 49.093271078 0.40341288321 21.810392052 0.37386481043 0 2 1 5.0 1.00 9.6190135611 1.0000000 0 2 2 0.0 1.00 4.1341549028 0.59931625011 1.7549598851 0.33979400209 0 2 1 0.0 1.00 0.52801532318 1.0000000 0 2 1 0.0 1.00 0.15604837959 1.0000000 0 3 4 10.0 1.00 104.85732970 0.22649313036E-01 30.280080540 0.13456249533 10.651497127 0.36469674660 3.8705893430 0.49046476885 0 3 1 0.0 1.00 1.3242996938 1.0000000 0 3 1 0.0 1.00 0.3890000 1.0000000 99 0 END DFT PBE-D XXLGRID END EXCHSIZE 100000000 BIPOSIZE 100000000 MAXCYCLE 200 SCFDIR DFTD3 ABC END TOLINTEG 9 9 9 9 18 TOLDEE 10 SHRINK 8 8 END END