l716

Table of Contents

l716.dipole
l716.polarizability
l716.secondderiv
l716.forceconstants
l716.forcematrix
lowfreq
l716.diagvib
l716.freq.chunkx
l716.forces
l716.zeropoint
l716.freq.chunkx
l716.thermochemistry
l716.thermochemistry.temperature
l716.thermochemistry.mass
l716.thermochemistry.moi
l716.thermochemistry.top
l716.thermochemistry.rotsymnum
l716.thermochemistry.rottemp
l716.thermochemistry.rotconsts
l716.thermochemistry.zpe
l716.thermochemistry.vibtemp
l716.thermoprops
l716.irspectrum

Table 279. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl716
nameForces and thermochemistry
repeat*
pattern\s*\(Enter.*l716.*
endPattern\sCartesian Forces:\s*Max.*RMS.*
endOffset1
keepfirstandlast
xml:basel716.xml


Comment. 

 (Enter /usr/local/Gaussian/g03/l716.exe)
 Dipole        = 8.09131563D-01 1.51014612D-04 1.05648415D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          6          -0.002228379    0.000335282   -0.001227689
    2          6          -0.002107848   -0.000101683    0.000897388
   13         17          -0.000052752   -0.000027864   -0.000030081
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002768267 RMS     0.000976866
  

Input. 

 (Enter /usr/local/Gaussian/g03/l716.exe)
 Dipole        = 8.10731309D-01 1.24950664D-04 1.05916263D+00
 Polarizability= 1.80172759D+02 9.64366159D-02 8.96067492D+01
                 1.42853847D+01 2.32604318D-02 8.23087172D+01
 Full mass-weighted force constant matrix:
 Low frequencies ---    0.0018    0.0024    0.0026    6.3218    7.5564   17.5412
 Low frequencies ---   55.1764   72.8335  137.6925
 Diagonal vibrational polarizability:
       26.5910881       4.6882388       9.8373439
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                     1                      2                      3
                     A                      A                      A
 Frequencies --    55.1630                72.8261               137.6920
 Red. masses --    18.1478                 5.0229                13.6980
 Frc consts  --     0.0325                 0.0157                 0.1530
 IR Inten    --     2.0482                 0.8181                 0.0187
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1   6     0.06   0.00  -0.26     0.00   0.17   0.00     0.13   0.00   0.17
   2   6     0.07   0.00  -0.26     0.13   0.13   0.17     0.14  -0.01   0.22
   3   6     0.11   0.00  -0.15     0.13   0.07   0.18     0.16  -0.01   0.27
   4   6     0.15   0.00  -0.06     0.00   0.03   0.00     0.14   0.00   0.20
   5   6     0.11   0.00  -0.15    -0.13   0.07  -0.18     0.17   0.01   0.27
   6   6     0.07   0.00  -0.26    -0.13   0.13  -0.17     0.14   0.01   0.22
   7   1     0.09   0.00  -0.21     0.00   0.19   0.00     0.00   0.00  -0.06
   8   1     0.05   0.00  -0.30     0.23   0.16   0.30     0.14  -0.01   0.21
   9   1     0.13   0.00  -0.11     0.24   0.04   0.33     0.16   0.00   0.27
  10  17     0.28   0.00   0.25     0.00  -0.04   0.00     0.00   0.00  -0.16
  11   1     0.13   0.00  -0.11    -0.24   0.04  -0.33     0.16   0.00   0.27
  12   1     0.05   0.00  -0.30    -0.23   0.16  -0.30     0.14   0.01   0.21
  13  17    -0.49   0.00   0.17     0.00  -0.18   0.00    -0.32   0.00  -0.32
                    31                     32                     33
                     A                      A                      A
 Frequencies --  3208.5029              3209.2965              3220.1871
 Red. masses --     1.0935                 1.0954                 1.0956
 Frc consts  --     6.6327                 6.6474                 6.6938
 IR Inten    --     0.0967                 1.3255                 6.8401
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1   6    -0.03   0.00   0.02     0.00   0.00   0.00    -0.07   0.00   0.04
   2   6     0.01  -0.02  -0.01    -0.02   0.03   0.01    -0.01   0.03   0.00
   3   6    -0.03  -0.05   0.01     0.03   0.04  -0.01     0.01   0.01   0.00
   4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   5   6    -0.03   0.05   0.01    -0.03   0.04   0.01     0.01  -0.01   0.00
   6   6     0.01   0.02  -0.01     0.02   0.03  -0.01    -0.01  -0.03   0.00
   7   1     0.34   0.00  -0.19     0.00   0.00   0.00     0.76   0.00  -0.41
   8   1    -0.12   0.21   0.05     0.18  -0.34  -0.07     0.14  -0.27  -0.06
   9   1     0.29   0.52  -0.12    -0.28  -0.50   0.11    -0.07  -0.13   0.03
  10  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
  11   1     0.28  -0.51  -0.12     0.28  -0.51  -0.11    -0.07   0.13   0.03
  12   1    -0.11  -0.20   0.05    -0.19  -0.34   0.07     0.14   0.27  -0.06
  13  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number  6 and mass  12.00000
 Atom  2 has atomic number  6 and mass  12.00000
 Atom 13 has atomic number 17 and mass  34.96885
 Molecular mass:   146.97683 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --   621.711322597.891062620.41387
           X            0.99993   0.00000  -0.01211
           Y            0.00000   1.00000  -0.00020
           Z            0.01211   0.00020   0.99993
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.13932     0.03334     0.03305
 Rotational constants (GHZ):           2.90286     0.69469     0.68872
 Zero-point vibrational energy     239538.5 (Joules/Mol)
                                   57.25107 (Kcal/Mol)
 Warning -- explicit consideration of   9 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     79.37   104.78   198.11   316.19   433.23
          (Kelvin)            579.00   598.41   670.87   884.75  1001.14
                             1021.11  1123.39  1188.72  1335.78  1418.80
                             1425.27  1450.92  1475.74  1573.30  1576.04
                             1702.51  1726.89  1890.42  1948.65  2130.25
                             2142.13  2250.51  2315.74  4593.02  4597.71
                             4616.31  4617.46  4633.13
 
 Zero-point correction=                           0.091235 (Hartree/Particle)
 Thermal correction to Energy=                    0.098993
 Thermal correction to Enthalpy=                  0.099937
 Thermal correction to Gibbs Free Energy=         0.056309
 Sum of electronic and zero-point Energies=          -1152.025536
 Sum of electronic and thermal Energies=             -1152.017779
 Sum of electronic and thermal Enthalpies=           -1152.016835
 Sum of electronic and thermal Free Energies=        -1152.060463
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   62.119             26.952             91.823
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             40.866
 Rotational               0.889              2.981             29.827
 Vibrational             60.342             20.991             19.753
 Vibration  1             0.596              1.976              4.623
 Vibration  2             0.599              1.967              4.075
 Vibration  3             0.614              1.916              2.836
 Vibration  4             0.647              1.811              1.961
 Vibration  5             0.693              1.672              1.411
 Vibration  6             0.768              1.465              0.954
 Vibration  7             0.779              1.436              0.906
 Vibration  8             0.824              1.325              0.748
 Vibration  9             0.974              1.000              0.425
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.125789D-25        -25.900357        -59.637776
 Total V=0       0.116124D+17         16.064923         36.990851
 Vib (Bot)       0.121941D-39        -39.913852        -91.905040
 Vib (Bot)  1    0.374552D+01          0.573512          1.320560
 Vib (Bot)  2    0.283089D+01          0.451922          1.040590
 Vib (Bot)  3    0.147766D+01          0.169573          0.390456
 Vib (Bot)  4    0.900154D+00         -0.045683         -0.105190
 Vib (Bot)  5    0.631193D+00         -0.199838         -0.460144
 Vib (Bot)  6    0.442116D+00         -0.354463         -0.816182
 Vib (Bot)  7    0.423491D+00         -0.373156         -0.859222
 Vib (Bot)  8    0.362877D+00         -0.440241         -1.013691
 Vib (Bot)  9    0.239087D+00         -0.621444         -1.430927
 Vib (V=0)       0.112571D+03          2.051428          4.723587
 Vib (V=0)  1    0.427875D+01          0.631316          1.453660
 Vib (V=0)  2    0.337470D+01          0.528235          1.216307
 Vib (V=0)  3    0.205996D+01          0.313858          0.722685
 Vib (V=0)  4    0.152970D+01          0.184606          0.425070
 Vib (V=0)  5    0.130524D+01          0.115689          0.266383
 Vib (V=0)  6    0.116743D+01          0.067232          0.154807
 Vib (V=0)  7    0.115524D+01          0.062674          0.144312
 Vib (V=0)  8    0.111780D+01          0.048365          0.111365
 Vib (V=0)  9    0.105422D+01          0.022932          0.052804
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.700372D+08          7.845328         18.064536
 Rotational      0.736438D+06          5.867136         13.509580
 
                                                      chlorobz/cl complex basis
                                                             IR Spectrum
 
   33333                                                             1 1 11    1 1   11 11 11                                        
   22211                                                             6 5 44    3 3   21 00 0099 9   8 7 76  6     4 44   3  2  1     
   20099                                                             1 6 88    5 1   08 99 2098 2   2 8 19  1     6 10   0  2  3 75  
   09962                                                             0 4 91    4 4   03 54 6816 8   6 1 06  5     6 62   1  0  8 35  
 
   XXXXX                                                             X X XX    X X   XX XX XXXX X   X X XX  X     X X    X  X    XX  
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 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          6          -0.000023985    0.000196130    0.000000048
    2          6           0.000221899    0.000014148    0.000079947
   13         17          -0.000016936   -0.000125855   -0.000007891
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000316775 RMS     0.000090617
  

Output text. 

<comment class="example.output" id="l716">
<module cmlx:templateRef="l716"> (Enter /usr/local/Gaussian/g03/l716.exe) Dipole = 8.10731309D-01 1.24950664D-04 1.05916263D+00 Polarizability= 1.80172759D+02 9.64366159D-02 8.96067492D+01 1.42853847D+01 2.32604318D-02 8.23087172D+01 
  <module cmlx:lineCount="50" cmlx:templateRef="l716.forcematrix">
    <module cmlx:lineCount="2" cmlx:templateRef="lowfreq">
      <array dataType="xsd:double" size="9" dictRef="g:1716.lowfreq" cmlx:templateRef="lowfreq">0.0018 0.0024 0.0026 6.3218 7.5564 17.5412 55.1764 72.8335 137.6925</array>
    </module>
    <module cmlx:lineCount="3" cmlx:templateRef="l716.diagvib">
      <array dataType="xsd:double" size="3" dictRef="cc:diagvib" cmlx:templateRef="diagvib">26.5910881 4.6882388 9.8373439</array> Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering 
    </module> activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.1630 72.8261 137.6920 Red. masses -- 18.1478 5.0229 13.6980 Frc consts -- 0.0325 0.0157 0.1530 IR Inten -- 2.0482 0.8181 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.26 0.00 0.17 0.00 0.13 0.00 0.17 2 6 0.07 0.00 -0.26 0.13 0.13 0.17 0.14 -0.01 0.22 3 6 0.11 0.00 -0.15 0.13 0.07 0.18 0.16 -0.01 0.27 4 6 0.15 0.00 -0.06 0.00 0.03 0.00 0.14 0.00 0.20 5 6 0.11 0.00 -0.15 -0.13 0.07 -0.18 0.17 0.01 0.27 6 6 0.07 0.00 -0.26 -0.13 0.13 -0.17 0.14 0.01 0.22 7 1 0.09 0.00 -0.21 0.00 0.19 0.00 0.00 0.00 -0.06 8 1 0.05 0.00 -0.30 0.23 0.16 0.30 0.14 -0.01 0.21 9 1 0.13 0.00 -0.11 0.24 0.04 0.33 0.16 0.00 0.27 10 17 0.28 0.00 0.25 0.00 -0.04 0.00 0.00 0.00 -0.16 11 1 0.13 0.00 -0.11 -0.24 0.04 -0.33 0.16 0.00 0.27 12 1 0.05 0.00 -0.30 -0.23 0.16 -0.30 0.14 0.01 0.21 13 17 -0.49 0.00 0.17 0.00 -0.18 0.00 -0.32 0.00 -0.32 31 32 33 A A A Frequencies -- 3208.5029 3209.2965 3220.1871 Red. masses -- 1.0935 1.0954 1.0956 Frc consts -- 6.6327 6.6474 6.6938 IR Inten -- 0.0967 1.3255 6.8401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.00 0.00 -0.07 0.00 0.04 2 6 0.01 -0.02 -0.01 -0.02 0.03 0.01 -0.01 0.03 0.00 3 6 -0.03 -0.05 0.01 0.03 0.04 -0.01 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.05 0.01 -0.03 0.04 0.01 0.01 -0.01 0.00 6 6 0.01 0.02 -0.01 0.02 0.03 -0.01 -0.01 -0.03 0.00 7 1 0.34 0.00 -0.19 0.00 0.00 0.00 0.76 0.00 -0.41 8 1 -0.12 0.21 0.05 0.18 -0.34 -0.07 0.14 -0.27 -0.06 9 1 0.29 0.52 -0.12 -0.28 -0.50 0.11 -0.07 -0.13 0.03 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.28 -0.51 -0.12 0.28 -0.51 -0.11 -0.07 0.13 0.03 12 1 -0.11 -0.20 0.05 -0.19 -0.34 0.07 0.14 0.27 -0.06 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  </module>
  <module cmlx:lineCount="32" cmlx:templateRef="l716.thermochemistry">
    <scalar dataType="xsd:double" dictRef="cc:temp">298.15</scalar>
    <scalar dataType="xsd:double" dictRef="cc:press">1.0</scalar>
    <list cmlx:lineCount="3" cmlx:templateRef="mass">
      <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 13</array>
      <array dataType="xsd:integer" dictRef="x:elementType" size="3">6 6 17</array>
      <array dataType="xsd:double" dictRef="cc:atomicmass" size="3">12.0 12.0 34.96885</array>
    </list>
    <scalar dataType="xsd:double" dictRef="cc:molmass" cmlx:templateRef="molmass">146.97683</scalar>
    <matrix rows="3" columns="3" dataType="xsd:double" dictRef="cc:moi.eigenvectors">0.99993 0.0 -0.01211 0.0 1.0 -2.0E-4 0.01211 2.0E-4 0.99993</matrix>
    <array dataType="xsd:double" size="3" dictRef="cc:moi" cmlx:templateRef="eigen">621.71132 2597.89106 2620.41387</array>
    <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar> Warning -- assumption of classical behavior for rotation may cause significant error 
    <array dataType="xsd:double" size="3" dictRef="cc:rottemp" cmlx:templateRef="rottemp">0.13932 0.03334 0.03305</array>
    <array dataType="xsd:double" size="3" dictRef="cc:rotconst" cmlx:templateRef="rotconst">2.90286 0.69469 0.68872</array>
    <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">239538.5</scalar> Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error 
    <array dataType="xsd:double" size="10" dictRef="cc:vibtemp">79.37 104.78 198.11 316.19 433.23 579.0 598.41 670.87 884.75 1001.14</array>
  </module>
  <module cmlx:lineCount="9" cmlx:templateRef="l716.zeropoint">
    <scalar dataType="xsd:string" dictRef="cc:zpe.correction">0.091235</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrener">0.098993</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrenthalpy">0.099937</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrgfe">0.056309</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectzpe">-1152.025536</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal">-1152.017779</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal">-1152.016835</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalfe">-1152.060463</scalar>
  </module>
  <module cmlx:lineCount="43" cmlx:templateRef="l716.thermoprops">
    <list cmlx:templateRef="total">
      <scalar dataType="xsd:double" dictRef="cc:ethermo.total">62.119</scalar>
      <scalar dataType="xsd:double" dictRef="cc:cv.total">26.952</scalar>
      <scalar dataType="xsd:double" dictRef="cc:s.total">91.823</scalar>
    </list>
    <list cmlx:templateRef="elect">
      <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.0</scalar>
      <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.0</scalar>
      <scalar dataType="xsd:double" dictRef="cc:s.elect">1.377</scalar>
    </list>
    <list cmlx:templateRef="trans">
      <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
      <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
      <scalar dataType="xsd:double" dictRef="cc:s.trans">40.866</scalar>
    </list>
    <list cmlx:templateRef="rot">
      <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
      <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
      <scalar dataType="xsd:double" dictRef="cc:s.rot">29.827</scalar>
    </list>
    <list cmlx:templateRef="vib">
      <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">60.342</scalar>
      <scalar dataType="xsd:double" dictRef="cc:cv.vib">20.991</scalar>
      <scalar dataType="xsd:double" dictRef="cc:s.vob">19.753</scalar>
    </list>
    <list cmlx:templateRef="vibn">
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">4.623</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">4.075</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">2.836</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.811</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">1.961</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.672</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">1.411</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.465</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">0.954</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.436</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">0.906</scalar>
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      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.824</scalar>
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        <scalar dataType="xsd:double" dictRef="cc:s.vob">0.748</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.974</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.0</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">0.425</scalar>
      </list>
    </list>
    <list cmlx:templateRef="totalbot">
      <scalar dataType="xsd:double" dictRef="cc:q.total">1.25789E-26</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.total">-25.900357</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.total">-59.637776</scalar>
    </list>
    <list cmlx:templateRef="totalv0">
      <scalar dataType="xsd:double" dictRef="cc:q.v0">1.16124E16</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.v0">16.064923</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.v0">36.990851</scalar>
    </list>
    <list cmlx:templateRef="vibbot">
      <scalar dataType="xsd:double" dictRef="cc:q.vibbot">1.21941E-40</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-39.913852</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-91.90504</scalar>
    </list>
    <list cmlx:templateRef="vibbot">
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">3.74552</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.573512</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.32056</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">2.83089</scalar>
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        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.04059</scalar>
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      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">1.47766</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.169573</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.390456</scalar>
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      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.900154</scalar>
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        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.10519</scalar>
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      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.354463</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.816182</scalar>
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      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.423491</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.373156</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.859222</scalar>
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      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.362877</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.440241</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.013691</scalar>
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      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.239087</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.621444</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.430927</scalar>
      </list>
    </list>
    <list cmlx:templateRef="vibv0">
      <scalar dataType="xsd:double" dictRef="cc:q.vibv0">112.571</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">2.051428</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">4.723587</scalar>
    </list>
    <list cmlx:templateRef="vibv0">
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">4.27875</scalar>
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        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.45366</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">3.3747</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.528235</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.216307</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">2.05996</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.313858</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.722685</scalar>
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      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.5297</scalar>
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        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.42507</scalar>
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      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.30524</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.115689</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.266383</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.16743</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.067232</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.154807</scalar>
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      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.15524</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.062674</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.144312</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.1178</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.048365</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.111365</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.05422</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.022932</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.052804</scalar>
      </list>
    </list>
    <list cmlx:templateRef="elect">
      <scalar dataType="xsd:double" dictRef="cc:q.elect">2.0</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.30103</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.693147</scalar>
    </list>
    <list cmlx:templateRef="trans">
      <scalar dataType="xsd:double" dictRef="cc:q.trans">7.00372E7</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.845328</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.064536</scalar>
    </list>
    <list cmlx:templateRef="rot">
      <scalar dataType="xsd:double" dictRef="cc:q.rot">736438.0</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.867136</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.50958</scalar>
    </list>
  </module>
  <module cmlx:lineCount="28" cmlx:templateRef="l716.irspectrum">
    <scalar dataType="xsd:string" dictRef="g:irspectrum" cmlx:templateRef="discard">chlorobz/cl complex basis</scalar>
  </module>
  <list cmlx:templateRef="l716">
    <scalar dataType="xsd:string" dictRef="g:l716" />
    <scalar dataType="xsd:string" dictRef="g:l716">***** Axes restored to original set *****</scalar>
  </list>
  <module cmlx:lineCount="9" cmlx:templateRef="l716.forces">
    <list cmlx:lineCount="3" cmlx:templateRef="force">
      <array dataType="xsd:integer" dictRef="x:serial" size="3">1 2 13</array>
      <array dataType="xsd:integer" dictRef="x:elementType" size="3">6 6 17</array>
      <list>
        <array dataType="xsd:double" size="3" dictRef="cc:force">-2.3985E-5 1.9613E-4 4.8E-8</array>
        <array dataType="xsd:double" size="3" dictRef="cc:force">2.21899E-4 1.4148E-5 7.9947E-5</array>
        <array dataType="xsd:double" size="3" dictRef="cc:force">-1.6936E-5 -1.25855E-4 -7.891E-6</array>
      </list>
    </list>
    <list cmlx:templateRef="cartesianforce">
      <scalar dataType="xsd:double" dictRef="cc:maxforce">3.16775E-4</scalar>
      <scalar dataType="xsd:double" dictRef="cc:rmsforce">9.0617E-5</scalar>
    </list>
  </module>
</module>
 </comment>