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