$orca_hessian_file $act_atom 0 $act_coord 0 $act_energy -5.070124 $hessian 9 0 1 2 3 4 0 5.0153331710E-01 -5.3060722768E-02 -4.1491079430E-02 -4.3244534659E-01 -4.0084092878E-02 1 -5.3060722768E-02 2.8650738494E-01 2.1405136245E-01 -8.0486957880E-03 -3.0519687256E-02 2 -4.1491079430E-02 2.1405136245E-01 1.8013792250E-01 -6.2920646425E-03 -1.8871513419E-02 3 -4.3244534659E-01 -8.0486957880E-03 -6.2920646425E-03 4.5189264359E-01 3.9039242588E-03 4 -4.0084092878E-02 -3.0519687256E-02 -1.8871513419E-02 3.9039242588E-03 3.0226919572E-02 5 -3.1341920012E-02 -1.8871689535E-02 -2.1141829960E-02 3.0510466469E-03 2.0971324760E-02 6 -6.9088148033E-02 6.1109394648E-02 4.7783125377E-02 -1.9447166108E-02 3.6180182740E-02 7 9.3144650593E-02 -2.5598799181E-01 -1.9517992292E-01 4.1448060830E-03 2.9290278726E-04 8 7.2832797380E-02 -1.9517987280E-01 -1.5899626281E-01 3.2410666038E-03 -2.0996758124E-03 5 6 7 8 0 -3.1341920012E-02 -6.9088148033E-02 9.3144650593E-02 7.2832797380E-02 1 -1.8871689535E-02 6.1109394648E-02 -2.5598799181E-01 -1.9517987280E-01 2 -2.1141829960E-02 4.7783125377E-02 -1.9517992292E-01 -1.5899626281E-01 3 3.0510466469E-03 -1.9447166108E-02 4.1448060830E-03 3.2410666038E-03 4 2.0971324760E-02 3.6180182740E-02 2.9290278726E-04 -2.0996758124E-03 5 1.9805805652E-02 2.8290884407E-02 -2.0995584766E-03 1.3360988061E-03 6 2.8290884407E-02 8.8535360763E-02 -9.7289446888E-02 -7.6073856331E-02 7 -2.0995584766E-03 -9.7289446888E-02 2.5569524804E-01 1.9727954575E-01 8 1.3360988061E-03 -7.6073856331E-02 1.9727954575E-01 1.5766025977E-01 $vibrational_frequencies 9 0 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 1591.021914 7 3532.222317 8 3553.964928 $normal_modes 9 9 0 1 2 3 4 0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5 6 7 8 0 0.0000000000E+00 4.0721137498E-02 -5.6762076790E-02 -2.9045170495E-02 1 0.0000000000E+00 4.5365698453E-02 3.1729345277E-02 -3.2146768540E-02 2 0.0000000000E+00 3.5473218659E-02 2.4810723522E-02 -2.5136818297E-02 3 0.0000000000E+00 2.7274520573E-02 7.0266957076E-01 7.0767482621E-01 4 0.0000000000E+00 -5.5522727783E-01 3.0998203060E-02 -9.7397068783E-03 5 0.0000000000E+00 -4.3415585773E-01 2.4236302572E-02 -7.6184151067E-03 6 0.0000000000E+00 -6.7360138449E-01 1.9825946352E-01 -2.4666918856E-01 7 0.0000000000E+00 -1.6481816815E-01 -5.3460712676E-01 5.1997398255E-01 8 0.0000000000E+00 -1.2887591343E-01 -4.1803269704E-01 4.0659059361E-01 # # The atoms: label mass x y z (in bohrs) # $atoms 3 O 15.99900 1.746377337196 0.098676688290 -0.099731938722 H 1.00800 3.570755883853 0.178916624800 -0.036995438538 H 1.00800 1.234282723597 1.480400012035 0.980697965930 $actual_temperature 0.000000 $frequency_scale_factor 1.000000 $dipole_derivatives 9 -4.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -6.0000000000E-01 2.0000000000E-01 0.0000000000E+00 2.0000000000E-01 -6.0000000000E-01 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 -1.0000000000E-01 4.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.0000000000E-01 3.0000000000E-01 0.0000000000E+00 0.0000000000E+00 1.0000000000E-01 2.0000000000E-01 -2.0000000000E-01 1.0000000000E-01 -2.0000000000E-01 3.0000000000E-01 # # The IR spectrum # wavenumber eps Int TX TY TZ # $ir_spectrum 9 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 1591.02 0.02402202 121.39743181 -0.035425 -0.046627 -0.035815 3532.22 0.00068734 3.47355421 0.006792 -0.003138 -0.002177 3553.96 0.00222411 11.23974807 0.012984 0.004205 0.003002 $end