 **********************************************************************

             Second-order Perturbative Anharmonic Analysis

 **********************************************************************

     ==================================================
                      Reference System
     ==================================================

 NOTE: The system is set in Eckart orientation for the anharmonic
       treatment.
 
 Atom           X                  Y                  Z
 ----------------------------------------------------------------
  H      -0.0000000000000    0.0000000000000    2.9475000000000
  C      -0.0000000000000    0.0000000000000    1.8875000000000
  C      -0.0000000000000    0.0000000000000    0.6825000000000
  C       0.0000000000000    0.0000000000000   -0.6825000000000
  C       0.0000000000000    0.0000000000000   -1.8875000000000
  H       0.0000000000000    0.0000000000000   -2.9475000000000
 ----------------------------------------------------------------

     ==================================================
               Analysis of the Rotor Symmetry
     ==================================================

 Framework Group : D*H 
 Rotor Type      : Linear Molecule
 Inertia moments : X=   407.79624 , Y=   407.79624 , Z=     0.00000
 Representation  : Ir Representation, Iz < Ix < Iy

 Axes Definition for the Symmetric-Top Representation
 ----------------------------------------------------
 Axis Z automatically chosen to be collinear with Z from Eckart orient.
 NOTE: In Vibro-rotational analysis, this will be referred to as the
       spectroscopic orientation.

     ==================================================
                   Data Source Definition
     ==================================================

 Main data sources
 -----------------
 Harmonic data taken from: current calculation
 Anharmonic data taken from: current calculation

     ==================================================
           Input Data Extraction and Preparation
     ==================================================

 Data for Harmonic Potential Energy Surface
 ------------------------------------------

 Definition of the model system: Active modes
 --------------------------------------------
 The 13 Active Modes are:
     1     2     3     4     5     6     7     8     9    10    11    12    13

 Data for Anharmonic Potential Energy Surface
 --------------------------------------------

 Data for Electric Dipole
 ------------------------
 Property available.

     ==================================================
        Vibro-Rotational Analysis Based on Symmetry
     ==================================================

 Representation SGG
 ------------------
    3 Vibrations with frequencies:
   3612.58   2401.78    951.00

 Representation SGU
 ------------------
    Z Translation
    2 Vibrations with frequencies:
   3612.58   2195.09

 Representation PIG (doubly degenerate)
 --------------------------------------
    X Rotation
    Y Rotation
    2 Vibrations with frequencies:
    633.65    540.69

 Representation PIU (doubly degenerate)
 --------------------------------------
    X Translation
    Y Translation
    2 Vibrations with frequencies:
    610.53    175.96

 Input/Output information
 ------------------------
 Normal modes will be PRINTED in DESCENDING order (imag. freq. first)
   and sorted by irreducible representation
 The connection between this new numbering (A) and the one used before
   (H) is reported in the present equivalency table:
 ----+------+------+------+------+------+------+------+------+------+
 (H) |     1|     2|     3|     4|     5|     6|     7|     8|     9|
 (A) |    9a|    9b|    7a|    7b|    8a|    8b|    6a|    6b|     3|
 ----+------+------+------+------+------+------+------+------+------+
 ----+------+------+------+------+
 (H) |    10|    11|    12|    13|
 (A) |     5|     2|     1|     4|
 ----+------+------+------+------+
 NOTE: Degenerate modes are referenced by the same number in the following

 Normal modes will be READ in ASCENDING order (imag. freq. first)

 TIP: To use the same numbering as in the whole output, use the option
      "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section"

 TIP: To use the same numbering for reading and printing, use the option
      "DataSrc=NMOrder=Print" in the "ReadAnharm section"
 WARNING: Symmetry operations not available for non-Abelian groups.

     ==================================================
     Symm. Relations between Property/Energy derivativ.
     ==================================================

 Cut-offs for symmetry
 ---------------------
 - zero on 3rd derivs.:  .50000D-03 attoJoule
 - zero on 4th derivs.:  .50000D-03
 - diff on 3rd derivs.:    2.0 %
 - diff on 4th derivs.:    2.0

 Legend:
 -------
 i       : non-degenerate mode
 s,t,u   : degenerate modes.
           1,2 are appended to individuate modes with same degen. freq.
           NOTE: 1,2 are replace by letters a,b in the actual test
 F3      : cubic force constants
 F4      : quartic force constants
 D1+     : first electric dipole derivatives
 D2+     : second electric dipole derivatives
 D3+     : third electric dipole derivatives
           + = x, y or z

 Nonvanishing terms and symmetry relations
 -----------------------------------------
 All terms non present in the table and function of at least 1
   degenerate mode are null.
 The first 3 columns specify the irreducible representation for which
   the rule(s) in 5th column are applicable. "*" specifies any
   representation.
 The 4th column specifies the roman numerals attribuited to each
   different force.
 Values are non-null only if derivatives are wrt an even num. of
   normal modes with U symmetry. G/U subscripts will be dropped here.

  s |    |    |       | RULE
  * |    |    | I     | F4(s1,s1,s1,s1)=F4(s2,s2,s2,s2)=3F4(s1,s1,s2,s2)
 ---+----+----+------+--------------------------------------------------
  i |  s |    |       | RULE
  * |  * |    | I     | F3(i,s1,s1)=F3(i,s2,s2)
  * |  * |    |       | F4(i,i,s1,s1)=F4(i,i,s2,s2)
 ---+----+----+------+--------------------------------------------------
  s |  t |    |       | RULE
  * |  * |    | II    | F4(s1,s1,t1,t1)=F4(s2,s2,t2,t2)
  * |  * |    | III   | F4(s1,s1,t2,t2)=F4(s2,s2,t1,t1)
 ---+----+----+------+--------------------------------------------------
  i |  s |  t |       | RULE
  * |  * |  * | I     | F3(i,s1,t1)=F3(i,s2,t2)
 ---+----+----+------+--------------------------------------------------
  s |  t |  u |       | RULE

 Analysis of symmetry relations in cubic force constants
 -------------------------------------------------------

 Total of errors found:   0

 Analysis of symmetry relations in quartic force constants
 ---------------------------------------------------------
  F(    7a,    7a,    7a,    7a) & F(    7a,    7a,    7b,    7b): Diff.: 100.0%
  F(    7a,    7a,    7b,    7b) & F(    7b,    7b,    7b,    7b): Diff.: 100.0%

 Total of errors found:   2

 WARNING: Anharmonic treatment of linear tops is experimental.
          Moreover, an hybrid treatment is used to simulate spectra:
          - Energy: equations including degenerate modes are used.
          - Intensity: summation done on N' modes, considering only one mode
            per couple of degenerate modes. No variational correction done.

     ==================================================
                   Coriolis Couplings
     ==================================================

 Coriolis Couplings along the X axis
 -----------------------------------
                1             2             3             4             5 
      1   0.000000D+00
      2   0.000000D+00  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.000000D+00
      4   0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      5   0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      6a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      6b  0.858356D+00 -0.510261D+00  0.534722D-01  0.000000D+00  0.000000D+00
      7a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      7b  0.506209D+00  0.825321D+00 -0.250195D+00  0.000000D+00  0.000000D+00
      8a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      8b  0.000000D+00  0.000000D+00  0.000000D+00  0.970032D+00 -0.242978D+00
      9a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      9b  0.000000D+00  0.000000D+00  0.000000D+00  0.242978D+00  0.970032D+00
                6a            6b            7a            7b            8a
      6a -0.100000D+01
      6b  0.000000D+00  0.000000D+00
      7a  0.000000D+00  0.000000D+00 -0.100000D+01
      7b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      8a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00 -0.100000D+01
      8b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      9a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      9b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
                8b            9a            9b
      8b  0.000000D+00
      9a  0.000000D+00 -0.100000D+01
      9b  0.000000D+00  0.000000D+00  0.000000D+00

 Coriolis Couplings along the Y axis
 -----------------------------------
                1             2             3             4             5 
      1   0.000000D+00
      2   0.000000D+00  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.000000D+00
      4   0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      5   0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      6a -0.858356D+00  0.510261D+00 -0.534722D-01  0.000000D+00  0.000000D+00
      6b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      7a -0.506209D+00 -0.825321D+00  0.250195D+00  0.000000D+00  0.000000D+00
      7b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      8a  0.000000D+00  0.000000D+00  0.000000D+00 -0.970032D+00  0.242978D+00
      8b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      9a  0.000000D+00  0.000000D+00  0.000000D+00 -0.242978D+00 -0.970032D+00
      9b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
                6a            6b            7a            7b            8a
      6a -0.100000D+01
      6b  0.000000D+00  0.000000D+00
      7a  0.000000D+00  0.000000D+00 -0.100000D+01
      7b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      8a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00 -0.100000D+01
      8b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      9a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      9b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
                8b            9a            9b
      8b  0.000000D+00
      9a  0.000000D+00 -0.100000D+01
      9b  0.000000D+00  0.000000D+00  0.000000D+00

 Coriolis Couplings along the Z axis
 -----------------------------------
                1             2             3             4             5 
      1   0.000000D+00
      2   0.000000D+00  0.000000D+00
      3   0.000000D+00  0.000000D+00  0.000000D+00
      4   0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      5   0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      6a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      6b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      7a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      7b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      8a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      8b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      9a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      9b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
                6a            6b            7a            7b            8a
      6a -0.100000D+01
      6b  0.000000D+00  0.000000D+00
      7a  0.000000D+00  0.000000D+00 -0.100000D+01
      7b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      8a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00 -0.100000D+01
      8b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      9a  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      9b  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
                8b            9a            9b
      8b  0.000000D+00
      9a  0.000000D+00 -0.100000D+01
      9b  0.000000D+00  0.000000D+00  0.000000D+00

   10 Coriolis couplings larger than .100D-02 along the X axis
   10 Coriolis couplings larger than .100D-02 along the Y axis
    4 Coriolis couplings larger than .100D-02 along the Z axis

     ==================================================
     Printing Energy derivatives and Coriolis Couplings
     ==================================================

 ........................................................
 :   Reference Energy (a.u.):       -0.153394D+03       :
 :                    (cm-1):       -0.698916D-03       :
 :......................................................:

 ........................................................
 :             GRADIENT IN NORMAL MODES                 :
 :                                                      :
 : FI =  Reduced values [cm-1]  (default input)         :
 : k  =  Gradient [AttoJ*amu(-1/2)*Ang(-1)]             :
 : K  =  Gradient [Hartree*amu(-1/2)*Bohr(-1)]          :
 :......................................................:

      I                          FI(I)         k(I)         K(I)

     1                         -532.61069     -0.10952     -0.01329
     3                         -381.08742     -0.04020     -0.00488

 Num. of 1st derivatives larger than  0.371D-02: 2 over 13

 ........................................................
 :                   CORIOLIS COUPLINGS                 :
 :......................................................:

    Ax       I      J          Zeta(I,J)

     x      6b     1              0.85836
     x      6b     2             -0.51026
     x      6b     3              0.05347
     x      7b     1              0.50621
     x      7b     2              0.82532
     x      7b     3             -0.25019
     x      8b     4              0.97003
     x      8b     5             -0.24298
     x      9b     4              0.24298
     x      9b     5              0.97003
     y      6a     1             -0.85836
     y      6a     2              0.51026
     y      6a     3             -0.05347
     y      7a     1             -0.50621
     y      7a     2             -0.82532
     y      7a     3              0.25019
     y      8a     4             -0.97003
     y      8a     5              0.24298
     y      9a     4             -0.24298
     y      9a     5             -0.97003
     z      6a     6b            -1.00000
     z      7a     7b            -1.00000
     z      8a     8b            -1.00000
     z      9a     9b            -1.00000

 Num. of Coriolis couplings larger than  0.100D-02: 24 over 273

 ........................................................
 :      QUADRATIC FORCE CONSTANTS IN NORMAL MODES       :
 :                                                      :
 : FI =  Frequency [cm-1]                               :
 : k  =  Force Const.[ attoJ * amu(-1) * ang(-2) ]      :
 : K  =  Force Const.[ Hartrees * amu(-1) * bohr(-2) ]  :
 :......................................................:

      I      J                  FI(I,J)       k(I,J)       K(I,J)

     1      1                  3612.57694      7.68926      0.49388
     2      2                  2401.78331      3.39874      0.21830
     3      3                   951.00244      0.53286      0.03423
     4      4                  3612.58050      7.68927      0.49389
     5      5                  2195.08635      2.83892      0.18235
     6a     6a                  633.64545      0.23656      0.01519
     6b     6b                  633.64545      0.23656      0.01519
     7a     7a                  540.68852      0.17224      0.01106
     7b     7b                  540.68852      0.17224      0.01106
     8a     8a                  610.53115      0.21962      0.01411
     8b     8b                  610.53115      0.21962      0.01411
     9a     9a                  175.95587      0.01824      0.00117
     9b     9b                  175.95587      0.01824      0.00117

 Num. of 2nd derivatives larger than  0.371D-04: 13 over 91

 ........................................................
 :        CUBIC FORCE CONSTANTS IN NORMAL MODES         :
 :                                                      :
 : FI =  Reduced values [cm-1]  (default input)         :
 : k  =  Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)]    :
 : K  =  Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] :
 :......................................................:

      I      J      K          FI(I,J,K)     k(I,J,K)     K(I,J,K)

     1      1      1           1354.77023     29.84890      1.01454
     2      1      1            245.02006      4.40172      0.14961
     2      2      1            -51.61539     -0.75606     -0.02570
     2      2      2            214.03915      2.55641      0.08689
     3      1      1             62.61451      0.70782      0.02406
     3      2      1            -34.46069     -0.31763     -0.01080
     3      2      2            247.76394      1.86209      0.06329
     3      3      1              4.27953      0.02482      0.00084
     3      3      2           -109.31118     -0.51695     -0.01757
     3      3      3            167.88732      0.49961      0.01698
     4      4      1           1356.23655     29.88123      1.01564
     4      4      2            244.16754      4.38641      0.14909
     4      4      3             62.34430      0.70476      0.02395
     5      4      1            251.81023      4.32467      0.14699
     5      4      2            -61.21401     -0.85721     -0.02914
     5      4      3            -26.87908     -0.23685     -0.00805
     5      5      1            -69.89443     -0.93571     -0.03180
     5      5      2            366.97643      4.00584      0.13616
     5      5      3            134.16860      0.92157      0.03132
     6a     6a     1           -716.77491     -2.76997     -0.09415
     6b     6b     1           -716.77491     -2.76997     -0.09415
     6a     6a     2            -81.85970     -0.25794     -0.00877
     6b     6b     2            -81.85970     -0.25794     -0.00877
     6a     6a     3            -69.57128     -0.13794     -0.00469
     6b     6b     3            -69.57128     -0.13794     -0.00469
     7a     6a     1           -639.76096     -2.28381     -0.07763
     7b     6b     1           -639.76096     -2.28381     -0.07763
     7a     6a     2            -53.39351     -0.15541     -0.00528
     7b     6b     2            -53.39351     -0.15541     -0.00528
     7a     6a     3             48.57982      0.08898      0.00302
     7b     6b     3             48.57982      0.08898      0.00302
     7a     7a     1           -521.80868     -1.72070     -0.05849
     7b     7b     1           -521.80868     -1.72070     -0.05849
     7a     7a     2            -66.14115     -0.17784     -0.00604
     7b     7b     2            -66.14115     -0.17784     -0.00604
     7a     7a     3           -102.60003     -0.17359     -0.00590
     7b     7b     3           -102.60003     -0.17359     -0.00590
     8a     6a     4           -871.89009     -3.30738     -0.11242
     8b     6b     4           -871.89009     -3.30738     -0.11242
     8a     6a     5           -128.27452     -0.37930     -0.01289
     8b     6b     5           -128.27452     -0.37930     -0.01289
     8a     7a     4           -772.80071     -2.70795     -0.09204
     8b     7b     4           -772.80071     -2.70795     -0.09204
     8a     7a     5            -47.23480     -0.12902     -0.00439
     8b     7b     5            -47.23480     -0.12902     -0.00439
     8a     8a     1          -1067.39597     -3.97447     -0.13509
     8b     8b     1          -1067.39597     -3.97447     -0.13509
     8a     8a     2           -124.08311     -0.37672     -0.01280
     8b     8b     2           -124.08311     -0.37672     -0.01280
     8a     8a     3            -36.75801     -0.07022     -0.00239
     8b     8b     3            -36.75801     -0.07022     -0.00239
     9a     6a     4           -752.13616     -1.53168     -0.05206
     9b     6b     4           -752.13616     -1.53168     -0.05206
     9a     6a     5            116.89139      0.18555      0.00631
     9b     6b     5            116.89139      0.18555      0.00631
     9a     7a     4           -531.80738     -1.00040     -0.03400
     9b     7b     4           -531.80738     -1.00040     -0.03400
     9a     7a     5           -275.81708     -0.40444     -0.01375
     9b     7b     5           -275.81708     -0.40444     -0.01375
     9a     8a     1           -884.88608     -1.76884     -0.06012
     9b     8b     1           -884.88608     -1.76884     -0.06012
     9a     8a     2             31.37697      0.05114      0.00174
     9b     8b     2             31.37697      0.05114      0.00174
     9a     8a     3             26.13016      0.02680      0.00091
     9b     8b     3             26.13016      0.02680      0.00091
     9a     9a     1           -485.04486     -0.52051     -0.01769
     9b     9b     1           -485.04486     -0.52051     -0.01769
     9a     9a     2           -591.25913     -0.51735     -0.01758
     9b     9b     2           -591.25913     -0.51735     -0.01758
     9a     9a     3           -207.44999     -0.11422     -0.00388
     9b     9b     3           -207.44999     -0.11422     -0.00388

 Num. of 3rd derivatives larger than  0.371D-04: 71 over 455

 ........................................................
 :                                                      :
 :       QUARTIC FORCE CONSTANTS IN NORMAL MODES        :
 :                                                      :
 : FI =  Reduced values [cm-1]  (default input)         :
 : k  =  Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)]    :
 : K  =  Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] :
 :......................................................:

      I      J      K      L  FI(I,J,K,L)   k(I,J,K,L)   K(I,J,K,L)

     1      1      1      1     498.87049    113.77471      2.04639
     2      1      1      1      80.17106     14.90850      0.26815
     2      2      1      1      16.60420      2.51763      0.04528
     2      2      2      1     -15.22882     -1.88278     -0.03386
     2      2      2      2      73.76834      7.43638      0.13375
     3      1      1      1      19.54940      2.28757      0.04115
     3      2      1      1       4.23274      0.40385      0.00726
     3      2      2      1      -2.41072     -0.18754     -0.00337
     3      2      2      2      -9.65519     -0.61246     -0.01102
     3      3      1      1       1.39599      0.08381      0.00151
     3      3      2      1      -4.20377     -0.20579     -0.00370
     3      3      2      2      35.23796      1.40653      0.02530
     3      3      3      1       2.28742      0.07046      0.00127
     3      3      3      2     -28.44030     -0.71433     -0.01285
     3      3      3      3      30.17909      0.47697      0.00858
     4      4      1      1     499.64061    113.95046      2.04956
     4      4      2      1      80.46314     14.96283      0.26913
     4      4      2      2      16.42896      2.49107      0.04481
     4      4      3      1      19.54911      2.28753      0.04114
     4      4      3      2       4.33847      0.41394      0.00745
     4      4      3      3       1.24025      0.07446      0.00134
     4      4      4      4     500.60153    114.16972      2.05350
     5      4      1      1      82.34692     14.63938      0.26331
     5      4      2      2     -14.20734     -1.67921     -0.03020
     5      4      3      3      -1.71958     -0.08048     -0.00145
     5      4      4      4      82.57115     14.67926      0.26403
     5      5      1      1      17.67009      2.44868      0.04404
     5      5      2      1     -15.39774     -1.73983     -0.03129
     5      5      2      2      57.97157      5.34102      0.09607
     5      5      3      1      -5.32569     -0.37866     -0.00681
     5      5      3      2      19.22501      1.11455      0.02005
     5      5      3      3       6.72724      0.24541      0.00441
     5      5      4      4      17.65182      2.44615      0.04400
     5      5      5      4     -16.02788     -1.73135     -0.03114
     5      5      5      5      65.12070      5.48335      0.09863
     6a     6a     1      1    -414.77094    -16.59187     -0.29843
     6b     6b     1      1    -414.77094    -16.59187     -0.29843
     6a     6a     2      1     -57.80970     -1.88559     -0.03391
     6b     6b     2      1     -57.80970     -1.88559     -0.03391
     6a     6a     2      2     -36.34976     -0.96673     -0.01739
     6b     6b     2      2     -36.34976     -0.96673     -0.01739
     6a     6a     3      1     -12.18539     -0.25010     -0.00450
     6b     6b     3      1     -12.18539     -0.25010     -0.00450
     6a     6a     3      2      -5.52792     -0.09251     -0.00166
     6b     6b     3      2      -5.52791     -0.09251     -0.00166
     6a     6a     3      3     -13.75144     -0.14481     -0.00260
     6b     6b     3      3     -13.75144     -0.14481     -0.00260
     6a     6a     4      4    -411.86507    -16.47565     -0.29634
     6b     6b     4      4    -411.86507    -16.47565     -0.29634
     6a     6a     5      4     -56.10088     -1.74934     -0.03146
     6b     6b     5      4     -56.10088     -1.74934     -0.03146
     6a     6a     5      5     -37.85610     -0.92015     -0.01655
     6b     6b     5      5     -37.85610     -0.92015     -0.01655
     6a     6a     6a     6a   -507.30214     -3.55945     -0.06402
     6a     6a     6b     6b   -169.10071     -1.18648     -0.02134
     6b     6b     6b     6b   -507.30214     -3.55945     -0.06402
     7a     6a     1      1    -344.44981    -12.72810     -0.22893
     7b     6b     1      1    -344.44981    -12.72810     -0.22893
     7a     6a     2      2      15.82758      0.38884      0.00699
     7b     6b     2      2      15.82758      0.38884      0.00699
     7a     6a     3      3      16.24031      0.15798      0.00284
     7b     6b     3      3      16.24031      0.15798      0.00284
     7a     6a     4      4    -346.43679    -12.80153     -0.23025
     7b     6b     4      4    -346.43679    -12.80153     -0.23025
     7a     6a     5      5      14.65070      0.32895      0.00592
     7b     6b     5      5      14.65070      0.32895      0.00592
     7a     6a     6a     6a    826.14748      5.35457      0.09631
     7a     6a     6b     6b    275.92303      1.78836      0.03217
     7b     6a     6a     6b    275.92303      1.78836      0.03217
     7b     6b     6b     6b    826.14748      5.35457      0.09631
     7a     7a     1      1    -289.74644     -9.89022     -0.17789
     7b     7b     1      1    -289.74644     -9.89022     -0.17789
     7a     7a     2      1     -38.41428     -1.06915     -0.01923
     7b     7b     2      1     -38.41428     -1.06915     -0.01923
     7a     7a     2      2     -33.52312     -0.76076     -0.01368
     7b     7b     2      2     -33.52312     -0.76076     -0.01368
     7a     7a     3      1     -10.72274     -0.18779     -0.00338
     7b     7b     3      1     -10.72274     -0.18779     -0.00338
     7a     7a     3      2       9.76742      0.13948      0.00251
     7b     7b     3      2       9.76742      0.13948      0.00251
     7a     7a     3      3     -24.92297     -0.22395     -0.00403
     7b     7b     3      3     -24.92297     -0.22395     -0.00403
     7a     7a     4      4    -288.95003     -9.86305     -0.17740
     7b     7b     4      4    -288.95003     -9.86305     -0.17740
     7a     7a     5      4     -40.63436     -1.08118     -0.01945
     7b     7b     5      4     -40.63436     -1.08118     -0.01945
     7a     7a     5      5     -24.03528     -0.49851     -0.00897
     7b     7b     5      5     -24.03528     -0.49851     -0.00897
     7a     7a     6a     6a     15.95916      0.09555      0.00172
     7a     7a     6b     6b      5.18510      0.03104      0.00056
     7b     7b     6a     6a      5.18510      0.03104      0.00056
     7b     7b     6b     6b     15.95916      0.09555      0.00172
     7a     7a     7a     6a    547.35065      3.02715      0.05445
     7a     7a     7b     6b    182.65546      1.01018      0.01817
     7a     7b     7b     6a    182.65547      1.01018      0.01817
     7b     7b     7b     6b    547.35065      3.02715      0.05445
     7a     7a     7a     7a     14.42250      0.07368      0.00133
     7b     7b     7b     7b     14.42250      0.07368      0.00133
     8a     8a     1      1    -603.80361    -23.27257     -0.41859
     8b     8b     1      1    -603.80361    -23.27257     -0.41859
     8a     8a     2      1     -85.44401     -2.68527     -0.04830
     8b     8b     2      1     -85.44401     -2.68527     -0.04830
     8a     8a     2      2     -28.43517     -0.72865     -0.01311
     8b     8b     2      2     -28.43517     -0.72865     -0.01311
     8a     8a     3      1     -21.04994     -0.41628     -0.00749
     8b     8b     3      1     -21.04994     -0.41628     -0.00749
     8a     8a     3      2      -7.52914     -0.12140     -0.00218
     8b     8b     3      2      -7.52914     -0.12140     -0.00218
     8a     8a     4      4    -602.62639    -23.22722     -0.41777
     8b     8b     4      4    -602.62639    -23.22722     -0.41777
     8a     8a     5      4     -88.71292     -2.66534     -0.04794
     8b     8b     5      4     -88.71292     -2.66534     -0.04794
     8a     8a     5      5     -27.27186     -0.63870     -0.01149
     8b     8b     5      5     -27.27186     -0.63870     -0.01149
     8a     8a     6a     6a    434.87345      2.93996      0.05288
     8a     8a     6b     6b    148.46789      1.00371      0.01805
     8b     8b     6a     6a    148.46789      1.00371      0.01805
     8b     8b     6b     6b    434.87345      2.93996      0.05288
     8a     8a     7a     6a    584.31029      3.64898      0.06563
     8a     8a     7b     6b    181.59823      1.13407      0.02040
     8b     8b     7a     6a    181.59823      1.13407      0.02040
     8b     8b     7b     6b    584.31030      3.64898      0.06563
     8a     8a     7a     7a    473.83661      2.73343      0.04916
     8a     8a     7b     7b    158.93495      0.91685      0.01649
     8b     8b     7a     7a    158.93495      0.91685      0.01649
     8b     8b     7b     7b    473.83661      2.73343      0.04916
     8a     8a     8a     8a    885.59754      5.76867      0.10376
     8a     8a     8b     8b    295.19918      1.92289      0.03459
     8b     8b     8b     8b    885.59754      5.76867      0.10376
     9a     8a     1      1    -445.34163     -9.21488     -0.16574
     9b     8b     1      1    -445.34163     -9.21488     -0.16574
     9a     8a     2      2      28.64435      0.39405      0.00709
     9b     8b     2      2      28.64435      0.39405      0.00709
     9a     8a     3      3       3.71405      0.02023      0.00036
     9b     8b     3      3       3.71405      0.02023      0.00036
     9a     8a     4      4    -445.06243     -9.20912     -0.16564
     9b     8b     4      4    -445.06243     -9.20912     -0.16564
     9a     8a     5      5      33.54197      0.42172      0.00759
     9b     8b     5      5      33.54197      0.42172      0.00759
     9a     8a     6a     6a    580.39799      2.10645      0.03789
     9a     8a     6b     6b    198.95973      0.72209      0.01299
     9b     8b     6a     6a    198.95974      0.72209      0.01299
     9b     8b     6b     6b    580.39798      2.10645      0.03789
     9a     8a     7a     7a    401.28779      1.24275      0.02235
     9a     8a     7b     7b    144.21658      0.44662      0.00803
     9b     8b     7a     7a    144.21658      0.44662      0.00803
     9b     8b     7b     7b    401.28779      1.24275      0.02235
     9a     8a     8a     8a    810.40620      2.83394      0.05097
     9a     8a     8b     8b    270.80492      0.94699      0.01703
     9b     8a     8a     8b    270.80492      0.94699      0.01703
     9b     8b     8b     8b    810.40620      2.83394      0.05097
     9a     9a     1      1    -341.16055     -3.78969     -0.06816
     9b     9b     1      1    -341.16055     -3.78969     -0.06816
     9a     9a     2      1     -18.35011     -0.16620     -0.00299
     9b     9b     2      1     -18.35012     -0.16620     -0.00299
     9a     9a     2      2    -129.52391     -0.95656     -0.01721
     9b     9b     2      2    -129.52391     -0.95656     -0.01721
     9a     9a     3      1      -1.86914     -0.01065     -0.00019
     9b     9b     3      1      -1.86914     -0.01065     -0.00019
     9a     9a     3      2     -43.52128     -0.20225     -0.00364
     9b     9b     3      2     -43.52128     -0.20225     -0.00364
     9a     9a     3      3     -14.57472     -0.04262     -0.00077
     9b     9b     3      3     -14.57472     -0.04262     -0.00077
     9a     9a     4      4    -340.91184     -3.78693     -0.06811
     9b     9b     4      4    -340.91184     -3.78693     -0.06811
     9a     9a     5      4     -18.46719     -0.15991     -0.00288
     9b     9b     5      4     -18.46719     -0.15991     -0.00288
     9a     9a     5      5    -144.81245     -0.97743     -0.01758
     9b     9b     5      5    -144.81245     -0.97743     -0.01758
     9a     9a     6a     6a    405.77238      0.79060      0.01422
     9a     9a     6b     6b    113.75062      0.22163      0.00399
     9b     9b     6a     6a    113.75062      0.22163      0.00399
     9b     9b     6b     6b    405.77238      0.79060      0.01422
     9a     9a     7a     6a    342.98233      0.61730      0.01110
     9a     9a     7b     6b    110.07340      0.19811      0.00356
     9b     9b     7a     6a    110.07340      0.19811      0.00356
     9b     9b     7b     6b    342.98232      0.61730      0.01110
     9a     9a     7a     7a    285.09899      0.47399      0.00853
     9a     9a     7b     7b     89.90272      0.14947      0.00269
     9b     9b     7a     7a     89.90272      0.14947      0.00269
     9b     9b     7b     7b    285.09899      0.47399      0.00853
     9a     9a     8a     8a    619.06660      1.16218      0.02090
     9a     9a     8b     8b    181.77519      0.34125      0.00614
     9b     9b     8a     8a    181.77519      0.34125      0.00614
     9b     9b     8b     8b    619.06660      1.16218      0.02090
     9a     9a     9a     8a    338.24042      0.34089      0.00613
     9a     9a     9b     8b    114.22196      0.11512      0.00207
     9a     9b     9b     8a    114.22196      0.11512      0.00207
     9b     9b     9b     8b    338.24041      0.34089      0.00613
     9a     9a     9a     9a    746.38155      0.40382      0.00726
     9a     9a     9b     9b    248.79385      0.13461      0.00242
     9b     9b     9b     9b    746.38155      0.40382      0.00726

 Num. of 4th derivatives larger than  0.371D-04: 192 over 1820

     ==================================================
                     Input for POLYMODE
     ==================================================

 ***************** cut here for POLYMODE input *****************
 13,  1, 13, 71,192,  0, 24,  5,  0
SCF-CI
          Input generated by DiNa
  1, 1,  0.321373D-06 /
  2, 2,  0.321373D-06 /
  3, 3,  0.303456D-05 /
  4, 4,  0.303456D-05 /
  5, 5,  0.386916D-05 /
  6, 6,  0.386916D-05 /
  7, 7,  0.416768D-05 /
  8, 8,  0.416768D-05 /
  9, 9,  0.938782D-05 /
 10,10,  0.500155D-04 /
 11,11,  0.598782D-04 /
 12,12,  0.135468D-03 /
 13,13,  0.135468D-03 /
  1, 1, 9, -.249412D-07 /
  2, 2, 9, -.249412D-07 /
  3, 3, 9, -.379048D-07 /
  4, 4, 9, -.379048D-07 /
  1, 5, 9, 0.117038D-07 /
  5, 5, 9, -.153342D-07 /
  2, 6, 9, 0.117038D-07 /
  6, 6, 9, -.153342D-07 /
  3, 7, 9, 0.388582D-07 /
  7, 7, 9, -.301215D-07 /
  4, 8, 9, 0.388582D-07 /
  8, 8, 9, -.301215D-07 /
  9, 9, 9, 0.363646D-07 /
  1, 3,10, -.176629D-06 /
  2, 4,10, -.176629D-06 /
  3, 5,10, -.563449D-07 /
  4, 6,10, -.563449D-07 /
  1, 7,10, 0.810350D-07 /
  5, 7,10, -.165647D-06 /
  2, 8,10, 0.810350D-07 /
  6, 8,10, -.165647D-06 /
  9,10,10, 0.201235D-06 /
  1, 1,11, -.112969D-06 /
  2, 2,11, -.112969D-06 /
  3, 3,11, -.388325D-07 /
  4, 4,11, -.388325D-07 /
  1, 5,11, 0.223343D-07 /
  5, 5,11, -.822615D-07 /
  2, 6,11, 0.223343D-07 /
  6, 6,11, -.822615D-07 /
  3, 7,11, -.678721D-07 /
  7, 7,11, -.563239D-07 /
  4, 8,11, -.678721D-07 /
  8, 8,11, -.563239D-07 /
  9, 9,11, -.112881D-06 /
 10,10,11, 0.874714D-06 /
  9,11,11, 0.406604D-06 /
 11,11,11, 0.186072D-06 /
  1, 1,12, -.113659D-06 /
  2, 2,12, -.113659D-06 /
  3, 3,12, -.375730D-06 /
  4, 4,12, -.375730D-06 /
  1, 5,12, -.772486D-06 /
  5, 5,12, -.867863D-06 /
  2, 6,12, -.772486D-06 /
  6, 6,12, -.867863D-06 /
  3, 7,12, -.997384D-06 /
  7, 7,12, -.604849D-06 /
  4, 8,12, -.997384D-06 /
  8, 8,12, -.604849D-06 /
  9, 9,12, 0.541995D-08 /
 10,10,12, -.204320D-06 /
  9,11,12, -.138717D-06 /
 11,11,12, -.165094D-06 /
  9,12,12, 0.154558D-06 /
 11,12,12, 0.961158D-06 /
 12,12,12, 0.217260D-05 /
  1, 3,13, -.436896D-06 /
  2, 4,13, -.436896D-06 /
  3, 5,13, -.118261D-05 /
  4, 6,13, -.118261D-05 /
  1, 7,13, -.668913D-06 /
  5, 7,13, -.144440D-05 /
  2, 8,13, -.668913D-06 /
  6, 8,13, -.144440D-05 /
  9,10,13, -.103438D-06 /
 10,11,13, -.374362D-06 /
 10,12,13, 0.188867D-05 /
  9,13,13, 0.153891D-06 /
 11,13,13, 0.957815D-06 /
 12,13,13, 0.652485D-05 /
  1, 1, 1, 1, 0.910760D-10 /
  1, 1, 2, 2, 0.182152D-09 /
  2, 2, 2, 2, 0.910760D-10 /
  1, 1, 3, 3, 0.641407D-09 /
  2, 2, 3, 3, 0.202260D-09 /
  3, 3, 3, 3, 0.166177D-10 /
  1, 1, 4, 4, 0.202260D-09 /
  2, 2, 4, 4, 0.641407D-09 /
  4, 4, 4, 4, 0.166177D-10 /
  1, 1, 5, 5, 0.157266D-08 /
  2, 2, 5, 5, 0.461778D-09 /
  3, 3, 5, 5, 0.369888D-08 /
  4, 4, 5, 5, 0.124068D-08 /
  1, 5, 5, 5, 0.255660D-08 /
  5, 5, 5, 5, 0.130103D-08 /
  1, 1, 6, 6, 0.461778D-09 /
  2, 2, 6, 6, 0.157266D-08 /
  3, 3, 6, 6, 0.124068D-08 /
  4, 4, 6, 6, 0.369888D-08 /
  1, 5, 6, 6, 0.256293D-08 /
  5, 5, 6, 6, 0.260206D-08 /
  2, 6, 6, 6, 0.255660D-08 /
  6, 6, 6, 6, 0.130103D-08 /
  1, 1, 7, 7, 0.106984D-08 /
  2, 2, 7, 7, 0.299910D-09 /
  3, 3, 7, 7, 0.129298D-09 /
  4, 4, 7, 7, 0.420086D-10 /
  1, 5, 7, 7, 0.570092D-08 /
  5, 5, 7, 7, 0.397836D-08 /
  2, 6, 7, 7, 0.195427D-08 /
  6, 6, 7, 7, 0.135823D-08 /
  3, 7, 7, 7, 0.483055D-08 /
  7, 7, 7, 7, -.802777D-09 /
  1, 1, 8, 8, 0.299910D-09 /
  2, 2, 8, 8, 0.106984D-08 /
  3, 3, 8, 8, 0.420086D-10 /
  4, 4, 8, 8, 0.129298D-09 /
  1, 5, 8, 8, 0.195427D-08 /
  5, 5, 8, 8, 0.135823D-08 /
  2, 6, 8, 8, 0.570092D-08 /
  6, 6, 8, 8, 0.397836D-08 /
  3, 7, 8, 8, 0.484003D-08 /
  7, 7, 8, 8, -.160555D-08 /
  4, 8, 8, 8, 0.483055D-08 /
  8, 8, 8, 8, -.802777D-09 /
  1, 1, 9, 9, -.576730D-10 /
  2, 2, 9, 9, -.576730D-10 /
  3, 3, 9, 9, -.303051D-09 /
  4, 4, 9, 9, -.303051D-09 /
  1, 5, 9, 9, 0.547523D-10 /
  2, 6, 9, 9, 0.547523D-10 /
  3, 7, 9, 9, 0.427553D-09 /
  7, 7, 9, 9, -.195958D-09 /
  4, 8, 9, 9, 0.427553D-09 /
  8, 8, 9, 9, -.195958D-09 /
  9, 9, 9, 9, 0.107573D-09 /
  1, 1,10,10, -.132266D-08 /
  2, 2,10,10, -.132266D-08 /
  3, 3,10,10, -.674582D-09 /
  4, 4,10,10, -.674582D-09 /
  1, 5,10,10, 0.114133D-08 /
  5, 5,10,10, -.864293D-09 /
  2, 6,10,10, 0.114133D-08 /
  6, 6,10,10, -.864293D-09 /
  3, 7,10,10, 0.890274D-09 /
  7, 7,10,10, -.124515D-08 /
  4, 8,10,10, 0.890274D-09 /
  8, 8,10,10, -.124515D-08 /
  9, 9,10,10, 0.332091D-09 /
 10,10,10,10, 0.123668D-08 /
  1, 1,11,11, -.129442D-08 /
  2, 2,11,11, -.129442D-08 /
  3, 3,11,11, -.102947D-08 /
  4, 4,11,11, -.102947D-08 /
  1, 5,11,11, 0.106646D-08 /
  5, 5,11,11, -.986017D-09 /
  2, 6,11,11, 0.106646D-08 /
  6, 6,11,11, -.986017D-09 /
  3, 7,11,11, 0.105235D-08 /
  7, 7,11,11, -.130818D-08 /
  4, 8,11,11, 0.105235D-08 /
  8, 8,11,11, -.130818D-08 /
  9, 9,11,11, 0.190333D-08 /
 10,10,11,11, 0.722749D-08 /
  9,11,11,11, -.552520D-09 /
 11,11,11,11, 0.167716D-08 /
  1, 1,12,12, -.512822D-08 /
  2, 2,12,12, -.512822D-08 /
  3, 3,12,12, -.133835D-07 /
  4, 4,12,12, -.133835D-07 /
  1, 5,12,12, -.249392D-07 /
  5, 5,12,12, -.314925D-07 /
  2, 6,12,12, -.249392D-07 /
  6, 6,12,12, -.314925D-07 /
  3, 7,12,12, -.344474D-07 /
  7, 7,12,12, -.224522D-07 /
  4, 8,12,12, -.344474D-07 /
  8, 8,12,12, -.224522D-07 /
  9, 9,12,12, 0.113414D-09 /
 10,10,12,12, 0.331356D-08 /
  9,11,12,12, 0.109298D-08 /
 11,11,12,12, 0.340687D-08 /
  9,12,12,12, 0.206370D-08 /
 11,12,12,12, 0.134495D-07 /
 12,12,12,12, 0.256601D-07 /
  1, 1,13,13, -.512449D-08 /
  2, 2,13,13, -.512449D-08 /
  3, 3,13,13, -.133467D-07 /
  4, 4,13,13, -.133467D-07 /
  1, 5,13,13, -.249236D-07 /
  5, 5,13,13, -.314312D-07 /
  2, 6,13,13, -.249236D-07 /
  6, 6,13,13, -.314312D-07 /
  3, 7,13,13, -.346462D-07 /
  7, 7,13,13, -.222949D-07 /
  4, 8,13,13, -.346462D-07 /
  8, 8,13,13, -.222949D-07 /
  9, 9,13,13, 0.100762D-09 /
 10,10,13,13, 0.331013D-08 /
  9,11,13,13, 0.112029D-08 /
 11,11,13,13, 0.337092D-08 /
  9,12,13,13, 0.619100D-08 /
 11,12,13,13, 0.404955D-07 /
 12,12,13,13, 0.154198D-06 /
 10,13,13,13, 0.132427D-07 /
 13,13,13,13, 0.257492D-07 /
 0.743367D+06,0.743367D+06,0.334295D-26 /
  9,14, 4, 0.250195D+00 /
  9,14, 8, -.534722D-01 /
 10,14, 2, -.970032D+00 /
 10,14, 6, 0.242978D+00 /
 11,14, 4, -.825321D+00 /
 11,14, 8, 0.510261D+00 /
 12,14, 4, -.506209D+00 /
 12,14, 8, -.858356D+00 /
 13,14, 2, -.242978D+00 /
 13,14, 6, -.970032D+00 /
  9,14, 3, -.250195D+00 /
  9,14, 7, 0.534722D-01 /
 10,14, 1, 0.970032D+00 /
 10,14, 5, -.242978D+00 /
 11,14, 3, 0.825321D+00 /
 11,14, 7, -.510261D+00 /
 12,14, 3, 0.506209D+00 /
 12,14, 7, 0.858356D+00 /
 13,14, 1, 0.242978D+00 /
 13,14, 5, 0.970032D+00 /
  2,14, 1, 0.100000D+01 /
  4,14, 3, 0.100000D+01 /
  6,14, 5, 0.100000D+01 /
  8,14, 7, 0.100000D+01 /
 ***************** cut here for POLYMODE input *****************

     ==================================================
      Inertia Moments Derivatives w.r.t. Normal Modes
     ==================================================

 Units: amu^1/2.Ang

                 Ixx        Ixy        Iyy        Ixz        Iyz        Izz
 Q(     1)    -1.78530    0.00000   -1.78530   -0.00000   -0.00000    0.00000
 Q(     2)    -5.16836    0.00000   -5.16836   -0.00000   -0.00000    0.00000
 Q(     3)   -20.66105    0.00000  -20.66105   -0.00000    0.00000    0.00000
 Q(     4)    -0.00000    0.00000   -0.00000    0.00000   -0.00000    0.00000
 Q(     5)    -0.00000    0.00000   -0.00000    0.00000   -0.00000    0.00000
 Q(    6a)    -0.00000    0.00000   -0.00000    0.00000    0.00000    0.00000
 Q(    6b)     0.00000    0.00000    0.00000   -0.00000    0.00000   -0.00000
 Q(    7a)     0.00000    0.00000    0.00000    0.00000   -0.00000   -0.00000
 Q(    7b)     0.00000    0.00000    0.00000    0.00000    0.00000    0.00000
 Q(    8a)    -0.00000    0.00000   -0.00000   -0.00000   -0.00000   -0.00000
 Q(    8b)    -0.00000    0.00000   -0.00000    0.00000   -0.00000   -0.00000
 Q(    9a)     0.00000    0.00000    0.00000   -0.00000   -0.00000    0.00000
 Q(    9b)    -0.00000    0.00000   -0.00000    0.00000   -0.00000    0.00000

     ==================================================
               Vibro-rotational Alpha Matrix
     ==================================================

 Vibro-Rot alpha Matrix (in cm^-1)
 ---------------------------------
                 A(z)           B(x)           C(y)
 Q(     1)       -0.00000        0.00021        0.00021
 Q(     2)       -0.00000        0.00063        0.00063
 Q(     3)       -0.00000        0.00028        0.00028
 Q(     4)       -0.00000        0.00021        0.00021
 Q(     5)       -0.00000        0.00035        0.00035
 Q(     6)       -0.00000       -0.00018       -0.00018
 Q(     7)       -0.00000       -0.00025       -0.00025
 Q(     8)       -0.00000       -0.00011       -0.00011
 Q(     9)       -0.00000       -0.00053       -0.00053

 Vibro-Rot alpha Matrix (in MHz)
 -------------------------------
                 A(z)           B(x)           C(y)
 Q(     1)       -0.00000        6.29964        6.29964
 Q(     2)       -0.00000       18.89547       18.89547
 Q(     3)       -0.00000        8.47304        8.47304
 Q(     4)       -0.00000        6.27747        6.27747
 Q(     5)       -0.00000       10.57139       10.57139
 Q(     6)       -0.00000       -5.36495       -5.36495
 Q(     7)       -0.00000       -7.38531       -7.38531
 Q(     8)       -0.00000       -3.30449       -3.30449
 Q(     9)       -0.00000      -16.00823      -16.00823

     ==================================================
          Quartic Centrifugal Distortion Constants
     ==================================================

 NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation.

 Quartic Centrifugal Distortion Constants Tau Prime
 --------------------------------------------------
                      cm^-1                    MHz
 TauP aaaa      0.0000000000D+00         0.0000000000D+00
 TauP bbaa      0.0000000000D+00         0.0000000000D+00
 TauP bbbb     -0.5373677223D-07        -0.1610987903D-02
 cm-1                       MHz
 De    0.1343419306D-07         0.4027469758D-03

     ==================================================
           Sextic Centrifugal Distortion Constants
     ==================================================

 Sextic Distortion Constants
 ---------------------------
                       in cm-1                  in Hz
 Phi aaa         0.7765939471-314         0.0000000000D+00
 Phi aab         0.0000000000D+00         0.0000000000D+00
 Phi abb         0.7713981314-316         0.0000000000D+00
 Phi bbb        -0.1004331040D-15        -0.3010908711D-05

 Linear molecule
 ---------------
                       cm^-1                    Hz
 He              -0.1004331040D-15        -0.3010908711D-05

     ==================================================
            Rotational l-type doubling constants
     ==================================================
 Ref.: J.K.G. Watson, J. Mol. Spectry. 101, 83 (1983)
       q_i = q_i^e + (q_i^J)*J(J+1) + (q_i^K)*K(K+-1)^2

 q^e constants (in cm^-1)
 ------------------------

 Q(     6)    0.8120526779D-04
 Q(     7)    0.1038677805D-03
 Q(     8)    0.8070123980D-04
 Q(     9)    0.2538696578D-03

 q^J constants (in cm^-1)
 ------------------------

 Q(     6)   -0.1242253442D-07
 Q(     7)    0.9762064470D-08
 Q(     8)   -0.1458692770D-08
 Q(     9)   -0.2616033077D-09

 q^K constants (in cm^-1)
 ------------------------

 Q(     6)    0.1242076014D-07
 Q(     7)   -0.9771180122D-08
 Q(     8)    0.1457886494D-08
 Q(     9)    0.2569265819D-09

     ==================================================
                     Resonance Analysis
     ==================================================

 Thresholds
 ----------
 1-2 Fermi resonances:
     - Maximum Frequency difference (cm^-1)          :    200.000
     - Minimum Difference PT2 vs Variational (cm^-1) :      1.000
 2-2 Darling-Dennison resonances:
     - Maximum Frequency difference (cm^-1)          :    100.000
     - Minimum value of off-diagonal term (cm^-1)    :     10.000
 1-1 Darling-Dennison resonances:
     - Maximum Frequency difference (cm^-1)          :    100.000
     - Minimum value of off-diagonal term (cm^-1)    :     10.000

 Fermi resonances
 ----------------
  No Fermi resonance found

 Darling-Dennison resonances
 ---------------------------
 NOTE: Formally, the terms under investigation are combinations of cubic
       force constants. In practice, based on symmetry relation, these
       combinations depend on a single constant, which is used to
       evaluate the resonant terms.
       Reference: J. Pliva, J. Mol. Spectrosc. 139, 278 (1990)

 (2-2)  I      J      K      L    Freq. Diff.    Darl. Denn.
        4      4      1      1        0.00712          -100.890

     1 Active 2-2 Darling-Dennison resonances over     1
  No 1-1 Darling-Dennison resonance found

     ==================================================
                     Anharmonic X Matrix
     ==================================================

 PT2 model: Deperturbed VPT2 (DVPT2)
 Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005)

 Coriolis contributions to X Matrix (in cm^-1)
 ---------------------------------------------
                1             2             3             4             5
      1  0.000000D+00
      2  0.000000D+00  0.000000D+00
      3  0.000000D+00  0.000000D+00  0.000000D+00
      4  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      5  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      6  0.639170D+00  0.155828D+00  0.914729D-03  0.000000D+00  0.000000D+00
      7  0.258406D+00  0.469303D+00  0.215071D-01  0.000000D+00  0.000000D+00
      8  0.000000D+00  0.000000D+00  0.000000D+00  0.845401D+00  0.337591D-01
      9  0.000000D+00  0.000000D+00  0.000000D+00  0.179361D+00  0.174402D+01
                6             7             8             9
      6  0.000000D+00
      7  0.000000D+00  0.000000D+00
      8  0.000000D+00  0.000000D+00  0.000000D+00
      9  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00

 3rd Deriv. contributions to X Matrix (in cm^-1)
 -----------------------------------------------
                1             2             3             4             5
      1 -0.563640D+02
      2 -0.684174D+01 -0.992324D+01
      3  0.755030D-01 -0.985861D+01 -0.454418D+01
      4 -0.225753D+03 -0.752304D+01 -0.312101D+00 -0.564539D+02
      5 -0.829365D+01 -0.279503D+02 -0.306447D+01 -0.774021D+01 -0.781166D+01
      6  0.942217D+02  0.448405D+01 -0.135520D+01  0.949100D+02  0.398406D+01
      7  0.695172D+02  0.675161D+01 -0.820857D+01  0.698405D+02  0.549884D+01
      8  0.139699D+03  0.246314D+01  0.189413D+00  0.138689D+03  0.263378D+01
      9  0.845682D+02  0.304573D+02  0.799578D+01  0.842670D+02  0.332060D+02
                6             7             8             9
      6 -0.287294D+02
      7 -0.583958D+02 -0.139885D+02
      8 -0.113141D+03 -0.843650D+02 -0.630584D+02
      9 -0.751085D+02 -0.565586D+02 -0.101911D+03 -0.486743D+02

 4th Deriv. contributions to X Matrix (in cm^-1)
 -----------------------------------------------
                1             2             3             4             5
      1  0.311794D+02
      2  0.415105D+01  0.461052D+01
      3  0.348996D+00  0.880949D+01  0.188619D+01
      4  0.124910D+03  0.410724D+01  0.310063D+00  0.312876D+02
      5  0.441752D+01  0.144929D+02  0.168181D+01  0.441295D+01  0.407004D+01
      6 -0.103693D+03 -0.908744D+01 -0.343786D+01 -0.102966D+03 -0.946402D+01
      7 -0.724366D+02 -0.838078D+01 -0.623074D+01 -0.722375D+02 -0.600882D+01
      8 -0.150951D+03 -0.710879D+01  0.000000D+00 -0.150657D+03 -0.681796D+01
      9 -0.852901D+02 -0.323810D+02 -0.364368D+01 -0.852280D+02 -0.362031D+02
                6             7             8             9
      6 -0.317064D+02
      7  0.264303D+01  0.676055D+00
      8  0.729177D+02  0.790964D+02  0.553498D+02
      9  0.649404D+02  0.468752D+02  0.100105D+03  0.466488D+02

 Total Anharmonic X Matrix (in cm^-1)
 ------------------------------------
                1             2             3             4             5
      1 -0.251846D+02
      2 -0.269069D+01 -0.531271D+01
      3  0.424499D+00 -0.104912D+01 -0.265799D+01
      4 -0.100843D+03 -0.341580D+01 -0.203819D-02 -0.251663D+02
      5 -0.387612D+01 -0.134574D+02 -0.138266D+01 -0.332726D+01 -0.374162D+01
      6 -0.883188D+01 -0.444756D+01 -0.479215D+01 -0.805631D+01 -0.547997D+01
      7 -0.266104D+01 -0.115987D+01 -0.144178D+02 -0.239696D+01 -0.509981D+00
      8 -0.112519D+02 -0.464566D+01  0.189413D+00 -0.111220D+02 -0.415043D+01
      9 -0.721912D+00 -0.192367D+01  0.435210D+01 -0.781631D+00 -0.125307D+01
                6             7             8             9
      6 -0.604358D+02
      7 -0.557528D+02 -0.133124D+02
      8 -0.402234D+02 -0.526860D+01 -0.770858D+01
      9 -0.101681D+02 -0.968340D+01 -0.180548D+01 -0.202550D+01

     ==================================================
                    Anharmonic Xl Matrix
     ==================================================

 Scheme used to remove resonant terms is the same as for the X matrix.

 Total Anharmonic Xl Matrix (in cm^-1)
 ------------------------------------
                6             7             8             9
      6  0.206839D+02
      7  0.110133D+01  0.287805D+01
      8  0.427736D+01  0.267128D+01  0.435471D+01
      9  0.109815D+01  0.989177D+00  0.142040D+01  0.128099D+01

     ==================================================
          Vibrational U- l-type doubling constants
     ==================================================

 Scheme used to remove resonant terms is the same as for the X matrix.

 Total matrix of U- l-type doubling constants (in cm^-1)
 --------------------------------------------------------
   Mode       Real part       Imag. part
     6     0.000000D+00     0.000000D+00
     7     0.112676D+00     0.000000D+00
     8     0.000000D+00     0.000000D+00
     9    -0.696331D-15     0.000000D+00

     ==================================================
          Vibrational R+ l-type doubling constants
     ==================================================

 Scheme used to remove resonant terms is the same as for the X matrix.

 Total matrix of R+ l-type doubling constants (in cm^-1)
 --------------------------------------------------------
   ## REAL PART ##
                6             7             8             9
      6  0.000000D+00
      7 -0.143630D+02  0.000000D+00
      8 -0.113325D+02 -0.230620D+01  0.000000D+00
      9 -0.285711D+01 -0.248901D+01 -0.889755D+00  0.000000D+00
   ## IMAGINARY PART ## 
                6             7             8             9
      6  0.000000D+00
      7  0.000000D+00  0.000000D+00
      8  0.000000D+00  0.000000D+00  0.000000D+00
      9  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00

     ==================================================
          Vibrational S+ l-type doubling constants
     ==================================================

 Scheme used to remove resonant terms is the same as for the X matrix.

 Total matrix of S+ l-type doubling constants (in cm^-1)
 --------------------------------------------------------
   ## REAL PART ##
                6             7             8             9
      6  0.000000D+00
      7  0.000000D+00  0.000000D+00
      8  0.000000D+00  0.000000D+00  0.000000D+00
      9  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
   ## IMAGINARY PART ## 
                6             7             8             9
      6  0.000000D+00
      7  0.000000D+00  0.000000D+00
      8  0.000000D+00  0.000000D+00  0.000000D+00
      9  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00

     ==================================================
            Deperturbed terms for anharmonicity
     ==================================================

 Variational Matrix Definition
 -----------------------------
 NOTE: Types of resonances:
       1-2: Fermi resonance           - TERM < v+1_i | H | v+2_j>
       2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l>
       1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j>
       1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l>
       Re=Real part, Im=Imaginary part

 Type |     State 1   |  Off-Diagonal |     State 2
    -- --           -- --           -- --
  2-2 |      1(2,+0)  |               |      4(2,+0)
  Re  |   0.69201D+04 |  -0.50445D+02 |   0.69219D+04

 Projection of DVPT2 states on New Variational States
 ----------------------------------------------------

 NOTE: Only states with projection lower than 80% are shown below.

   ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ##
  State |1(2, 0)>             has overlap of 50.9% with state 103
  State |4(2, 0)>             has overlap of 50.9% with state 104

   ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ##
  State |9(1,+1);7(1,-1)>     has overlap of 50.0% with state  17
  State |7(2,-2)>             has overlap of 50.0% with state  34
  State |9(1,-1);7(1,+1)>     has overlap of 50.0% with state  20
  State |7(2,+2)>             has overlap of 50.0% with state  33
  State |9(1,+1);8(1,-1)>     has overlap of 50.0% with state  24
  State |8(1,-1);7(1,+1)>     has overlap of 50.0% with state  39
  State |9(1,-1);8(1,+1)>     has overlap of 50.0% with state  27
  State |8(1,+1);7(1,-1)>     has overlap of 50.0% with state  42
  State |9(1,+1);6(1,-1)>     has overlap of 50.0% with state  13
  State |7(1,+1);6(1,-1)>     has overlap of 50.0% with state  23
  State |8(1,+1);6(1,-1)>     has overlap of 50.0% with state  31
  State |9(1,-1);6(1,+1)>     has overlap of 50.0% with state  10
  State |7(1,-1);6(1,+1)>     has overlap of 50.0% with state  30
  State |8(1,-1);6(1,+1)>     has overlap of 50.0% with state  37

 Vibrational Energies (cm^-1)
 ----------------------------
   Mode(n,l)                  E(depert.)    E(after diag.)
      1(2,+0)                    6920.128        6870.542
      4(2,+0)                    6921.862        6971.447
      7(2,-2)                     823.834         824.736
      7(2,+2)                     823.834         822.933
      7(1,-1)     6(1,+1)         716.571         774.023
      7(1,+1)     6(1,-1)         716.571         659.119
      8(1,-1)     6(1,+1)         835.545         880.875
      8(1,+1)     6(1,-1)         835.545         790.215
      8(1,-1)     7(1,+1)         943.384         934.159
      8(1,+1)     7(1,-1)         943.384         952.609
      9(1,-1)     6(1,+1)         489.147         477.718
      9(1,+1)     6(1,-1)         489.147         500.575
      9(1,-1)     7(1,+1)         561.018         570.974
      9(1,+1)     7(1,-1)         561.018         551.062
      9(1,-1)     8(1,+1)         675.086         678.645
      9(1,+1)     8(1,-1)         675.086         671.527

     ==================================================
                Anharmonic Zero Point Energy
     ==================================================

 Anharmonic X0 Term
 ------------------
 U term         : cm-1 =     0.00000 ; Kcal/mol =   0.000 ; KJ/mol =   0.000
 Coriolis       : cm-1 =    -0.59049 ; Kcal/mol =  -0.002 ; KJ/mol =  -0.007
 Anharmonic     : cm-1 =   -15.80926 ; Kcal/mol =  -0.045 ; KJ/mol =  -0.189
 Total X0       : cm-1 =   -16.39975 ; Kcal/mol =  -0.047 ; KJ/mol =  -0.196

 Anharmonic Zero Point Energy
 ----------------------------
 Harmonic       : cm-1 =  8347.33577 ; Kcal/mol =  23.866 ; KJ/mol =  99.856
 Anharmonic Pot.: cm-1 =  -314.31895 ; Kcal/mol =  -0.899 ; KJ/mol =  -3.760
 Watson+Coriolis: cm-1 =     1.58335 ; Kcal/mol =   0.005 ; KJ/mol =   0.019
 Total Anharm   : cm-1 =  8034.60017 ; Kcal/mol =  22.972 ; KJ/mol =  96.115

     ==================================================
          Vibrational Energies at Anharmonic Level
     ==================================================

 Units: Vibrational energies and rotational constants in cm^-1.
 NOTE: Transition energies are given with respect to the ground state.

 NOTE: H and L indicates if there is a high or low overlap with the
       state to which it is assigned. In absence of indicator, the state
       is unchanged or nearly unchanged after variational correction.
       D indicates a mixture of degenerate modes.

 Reference Data
 --------------
                              E(harm)  E(anharm)     Ba(x)      Ca(y)
 Equilibrium Geometry                              0.147622   0.147622
 Ground State                 8347.336  8034.600   0.147849   0.147849

 Fundamental Bands
 -----------------
    Mode(n,l)    Status       E(harm)  E(anharm)     Ba(x)      Ca(y)
       1(1,+0)   active      3612.577  3485.249   0.147639   0.147639
       2(1,+0)   active      2401.783  2368.675   0.147219   0.147219
       3(1,+0)   active       951.002   930.013   0.147566   0.147566
       4(1,+0)   active      3612.581  3486.097   0.147640   0.147640
       5(1,+0)   active      2195.086  2165.188   0.147496   0.147496
       6(1,-1)   active       633.645   351.074   0.148028   0.148028
       6(1,+1)   active       633.645   351.074   0.148028   0.148028
       7(1,-1)   active       540.689   422.352   0.148095   0.148095
       7(1,+1)   active       540.689   422.352   0.148095   0.148095
       8(1,-1)   active       610.531   528.972   0.147959   0.147959
       8(1,+1)   active       610.531   528.972   0.147959   0.147959
       9(1,-1)   active       175.956   149.339   0.148383   0.148383
       9(1,+1)   active       175.956   149.339   0.148383   0.148383

 Overtones
 ---------
    Mode(n,l)                 E(harm)  E(anharm)     Ba(x)      Ca(y)
 H     1(2,+0)               7225.154  6870.542   0.147429   0.147429
       2(2,+0)               4803.567  4726.724   0.146588   0.146588
       3(2,+0)               1902.005  1854.711   0.147284   0.147284
 H     4(2,+0)               7225.161  6971.447   0.147430   0.147430
       5(2,+0)               4390.173  4322.893   0.147144   0.147144
       6(2,-2)               1267.291   622.644   0.148207   0.148207
       6(2,+0)               1267.291   539.908   0.148207   0.148207
       6(2,+2)               1267.291   622.644   0.148207   0.148207
 D     7(2,-2)               1081.377   824.736   0.148342   0.148342
       7(2,+0)               1081.377   812.322   0.148342   0.148342
 D     7(2,+2)               1081.377   822.933   0.148342   0.148342
       8(2,-2)               1221.062  1051.237   0.148069   0.148069
       8(2,+0)               1221.062  1033.818   0.148069   0.148069
       8(2,+2)               1221.062  1051.237   0.148069   0.148069
       9(2,-2)                351.912   297.190   0.148917   0.148917
       9(2,+0)                351.912   292.066   0.148917   0.148917
       9(2,+2)                351.912   297.190   0.148917   0.148917

 Combination Bands
 -----------------
    Mode(n,l)   Mode(n,l)    E(harm)  E(anharm)     Ba(x)      Ca(y)
       2(1,+0)     1(1,+0)   6014.360  5851.232   0.147009   0.147009
       3(1,+0)     1(1,+0)   4563.579  4415.686   0.147356   0.147356
       3(1,+0)     2(1,+0)   3352.786  3297.639   0.146936   0.146936
       4(1,+0)     1(1,+0)   7225.157  6870.503   0.147429   0.147429
       4(1,+0)     2(1,+0)   6014.364  5851.356   0.147009   0.147009
       4(1,+0)     3(1,+0)   4563.583  4416.108   0.147357   0.147357
       5(1,+0)     1(1,+0)   5807.663  5646.560   0.147286   0.147286
       5(1,+0)     2(1,+0)   4596.870  4520.405   0.146866   0.146866
       5(1,+0)     3(1,+0)   3146.089  3093.819   0.147214   0.147214
       5(1,+0)     4(1,+0)   5807.667  5647.958   0.147287   0.147287
       6(1,-1)     1(1,+0)   4246.222  3827.490   0.147818   0.147818
       6(1,+1)     1(1,+0)   4246.222  3827.490   0.147818   0.147818
       6(1,-1)     2(1,+0)   3035.429  2715.301   0.147398   0.147398
       6(1,+1)     2(1,+0)   3035.429  2715.301   0.147398   0.147398
       6(1,-1)     3(1,+0)   1584.648  1276.295   0.147745   0.147745
       6(1,+1)     3(1,+0)   1584.648  1276.295   0.147745   0.147745
       6(1,-1)     4(1,+0)   4246.226  3829.115   0.147819   0.147819
       6(1,+1)     4(1,+0)   4246.226  3829.115   0.147819   0.147819
       6(1,-1)     5(1,+0)   2828.732  2510.782   0.147675   0.147675
       6(1,+1)     5(1,+0)   2828.732  2510.782   0.147675   0.147675
       7(1,-1)     1(1,+0)   4153.265  3904.939   0.147885   0.147885
       7(1,+1)     1(1,+0)   4153.265  3904.939   0.147885   0.147885
       7(1,-1)     2(1,+0)   2942.472  2789.866   0.147465   0.147465
       7(1,+1)     2(1,+0)   2942.472  2789.866   0.147465   0.147465
       7(1,-1)     3(1,+0)   1491.691  1337.947   0.147813   0.147813
       7(1,+1)     3(1,+0)   1491.691  1337.947   0.147813   0.147813
       7(1,-1)     4(1,+0)   4153.269  3906.052   0.147886   0.147886
       7(1,+1)     4(1,+0)   4153.269  3906.052   0.147886   0.147886
       7(1,-1)     5(1,+0)   2735.775  2587.030   0.147743   0.147743
       7(1,+1)     5(1,+0)   2735.775  2587.030   0.147743   0.147743
       7(1,-1)     6(1,-1)   1174.334   718.774   0.148274   0.148274
 D     7(1,-1)     6(1,+1)   1174.334   774.023   0.148274   0.148274
 D     7(1,+1)     6(1,-1)   1174.334   659.119   0.148274   0.148274
       7(1,+1)     6(1,+1)   1174.334   718.774   0.148274   0.148274
       8(1,-1)     1(1,+0)   4223.108  4002.969   0.147749   0.147749
       8(1,+1)     1(1,+0)   4223.108  4002.969   0.147749   0.147749
       8(1,-1)     2(1,+0)   3012.314  2893.001   0.147329   0.147329
       8(1,+1)     2(1,+0)   3012.314  2893.001   0.147329   0.147329
       8(1,-1)     3(1,+0)   1561.534  1459.175   0.147677   0.147677
       8(1,+1)     3(1,+0)   1561.534  1459.175   0.147677   0.147677
       8(1,-1)     4(1,+0)   4223.112  4003.948   0.147750   0.147750
       8(1,+1)     4(1,+0)   4223.112  4003.948   0.147750   0.147750
       8(1,-1)     5(1,+0)   2805.618  2690.010   0.147607   0.147607
       8(1,+1)     5(1,+0)   2805.618  2690.010   0.147607   0.147607
       8(1,-1)     6(1,-1)   1244.177   844.100   0.148138   0.148138
 D     8(1,-1)     6(1,+1)   1244.177   880.875   0.148138   0.148138
 D     8(1,+1)     6(1,-1)   1244.177   790.215   0.148138   0.148138
       8(1,+1)     6(1,+1)   1244.177   844.100   0.148138   0.148138
       8(1,-1)     7(1,-1)   1151.220   948.727   0.148206   0.148206
 D     8(1,-1)     7(1,+1)   1151.220   934.159   0.148206   0.148206
 D     8(1,+1)     7(1,-1)   1151.220   952.609   0.148206   0.148206
       8(1,+1)     7(1,+1)   1151.220   948.727   0.148206   0.148206
       9(1,-1)     1(1,+0)   3788.533  3633.866   0.148173   0.148173
       9(1,+1)     1(1,+0)   3788.533  3633.866   0.148173   0.148173
       9(1,-1)     2(1,+0)   2577.739  2516.090   0.147753   0.147753
       9(1,+1)     2(1,+0)   2577.739  2516.090   0.147753   0.147753
       9(1,-1)     3(1,+0)   1126.958  1083.705   0.148100   0.148100
       9(1,+1)     3(1,+0)   1126.958  1083.705   0.148100   0.148100
       9(1,-1)     4(1,+0)   3788.536  3634.655   0.148174   0.148174
       9(1,+1)     4(1,+0)   3788.536  3634.655   0.148174   0.148174
       9(1,-1)     5(1,+0)   2371.042  2313.274   0.148030   0.148030
       9(1,+1)     5(1,+0)   2371.042  2313.274   0.148030   0.148030
       9(1,-1)     6(1,-1)    809.601   491.343   0.148562   0.148562
 D     9(1,-1)     6(1,+1)    809.601   477.718   0.148562   0.148562
 D     9(1,+1)     6(1,-1)    809.601   500.575   0.148562   0.148562
       9(1,+1)     6(1,+1)    809.601   491.343   0.148562   0.148562
       9(1,-1)     7(1,-1)    716.644   562.997   0.148629   0.148629
 D     9(1,-1)     7(1,+1)    716.644   570.974   0.148629   0.148629
 D     9(1,+1)     7(1,-1)    716.644   551.062   0.148629   0.148629
       9(1,+1)     7(1,+1)    716.644   562.997   0.148629   0.148629
       9(1,-1)     8(1,-1)    786.487   677.927   0.148493   0.148493
 D     9(1,-1)     8(1,+1)    786.487   678.645   0.148493   0.148493
 D     9(1,+1)     8(1,-1)    786.487   671.527   0.148493   0.148493
       9(1,+1)     8(1,+1)    786.487   677.927   0.148493   0.148493

 WARNING: Anharmonic transition moments for symmetric and linear tops
          are not yet fully implemented.
          Variational correction of transition moments not yet available
          with degenerate modes. The DVPT2 approach will be used.

     ==================================================
               Anharmonic Transition Moments
     ==================================================

 Electric dipole : Fundamental Bands
 ------------------------------------------------------------------------
   Mode(n,l)                          X               Y               Z
      1(1)                       0.218595D-13   -0.125315D-14    0.930512D-10
      2(1)                      -0.552472D-14   -0.813585D-15   -0.736835D-10
      3(1)                      -0.125678D-12   -0.137853D-14   -0.117537D-09
      4(1)                      -0.239767D-12    0.237519D-15   -0.580800D-01
      5(1)                       0.878842D-13    0.456326D-15    0.542457D-02
      6(1)                      -0.365743D-09   -0.234318D-15    0.420122D-12
      7(1)                      -0.129166D-08    0.629258D-15    0.752331D-13
      8(1)                       0.959864D-01    0.472440D-14   -0.359523D-12
      9(1)                       0.645903D-01    0.504623D-14   -0.767857D-12

 Electric dipole : Overtones
 ------------------------------------------------------------------------
   Mode(n,l)                          X               Y               Z
      1(2)                      -0.647723D-12    0.343587D-15    0.190268D-10
      2(2)                      -0.673882D-14   -0.216135D-14   -0.263661D-12
      3(2)                       0.395448D-12    0.446377D-14   -0.133030D-10
      4(2)                      -0.100973D-12    0.452323D-14    0.711064D-11
      5(2)                       0.977752D-12    0.343487D-14   -0.113137D-11
      6(2)                       0.656406D-12   -0.110731D-13   -0.912888D-09
      7(2)                      -0.372284D-12    0.156647D-14   -0.244971D-09
      8(2)                      -0.176934D-11   -0.206428D-14   -0.914371D-09
      9(2)                       0.479200D-12   -0.420052D-14   -0.279559D-09

 Electric dipole : Combination Bands
 ------------------------------------------------------------------------
   Mode(n,l)   Mode(n,l)              X               Y               Z
      2(1)        1(1)           0.743098D-12    0.166123D-14   -0.132037D-10
      3(1)        1(1)           0.336742D-12   -0.129346D-14   -0.382353D-11
      3(1)        2(1)          -0.856150D-13    0.357086D-14    0.220834D-11
      4(1)        1(1)           0.261790D-12    0.461818D-16   -0.660351D-02
      4(1)        2(1)           0.933130D-13    0.178215D-14    0.981099D-03
      4(1)        3(1)          -0.445414D-13   -0.333331D-14   -0.937130D-03
      5(1)        1(1)          -0.206543D-12   -0.432866D-14   -0.543118D-03
      5(1)        2(1)          -0.120840D-11   -0.158020D-14    0.906757D-03
      5(1)        3(1)           0.566855D-13   -0.251851D-14   -0.815982D-04
      5(1)        4(1)          -0.417643D-12    0.103826D-13   -0.277656D-10
      6(1)        1(1)           0.731490D-10    0.809635D-15    0.108896D-11
      6(1)        2(1)           0.107013D-09    0.198332D-15   -0.282678D-12
      6(1)        3(1)           0.684758D-10    0.806446D-14    0.343714D-11
      6(1)        4(1)          -0.411104D-02    0.711642D-14   -0.405989D-12
      6(1)        5(1)          -0.127612D-03    0.266542D-14    0.488191D-11
      7(1)        1(1)           0.200491D-09   -0.796117D-15    0.165535D-11
      7(1)        2(1)           0.616559D-09   -0.471765D-15   -0.553554D-13
      7(1)        3(1)          -0.253541D-09   -0.361721D-14    0.168095D-11
      7(1)        4(1)          -0.272263D-02    0.670556D-14   -0.116522D-11
      7(1)        5(1)          -0.175472D-02    0.170482D-13   -0.823269D-12
      7(1)        6(1)           0.288308D-12    0.767002D-14    0.395297D-09
      8(1)        1(1)          -0.473628D-02   -0.507852D-14   -0.984746D-12
      8(1)        2(1)          -0.153422D-02    0.162892D-13   -0.179964D-12
      8(1)        3(1)           0.254242D-03   -0.107642D-13   -0.167499D-11
      8(1)        4(1)          -0.509681D-09    0.507862D-14    0.190088D-11
      8(1)        5(1)          -0.493378D-09   -0.634477D-14   -0.353055D-11
      8(1)        6(1)          -0.267666D-12    0.220072D-14   -0.343019D-01
      8(1)        7(1)           0.334513D-11   -0.174145D-14   -0.178920D-01
      9(1)        1(1)          -0.304246D-02    0.123444D-13   -0.174232D-11
      9(1)        2(1)          -0.145812D-02    0.165241D-13    0.171279D-12
      9(1)        3(1)          -0.888460D-03   -0.187348D-13   -0.318333D-11
      9(1)        4(1)          -0.167985D-10   -0.426021D-14    0.278428D-12
      9(1)        5(1)          -0.678343D-10    0.172653D-13   -0.349487D-11
      9(1)        6(1)           0.808897D-12    0.666404D-14   -0.128226D-01
      9(1)        7(1)          -0.553512D-12   -0.191276D-15    0.316291D-02
      9(1)        8(1)           0.212228D-11    0.735240D-14   -0.301456D-09

     ==================================================
              Anharmonic Infrared Spectroscopy
     ==================================================

 Units: Transition energies (E) in cm^-1
        Integrated intensity (I) in km.mol^-1

 Fundamental Bands
 -----------------
   Mode(n,l)                E(harm)   E(anharm)        I(harm)       I(anharm)
      1(1,+0)               3612.577   3485.249      0.00000000      0.00000000
      2(1,+0)               2401.783   2368.675      0.00000000      0.00000000
      3(1,+0)                951.002    930.013      0.00000000      0.00000000
      4(1,+0)               3612.581   3486.097    203.18730490    190.43638074
      5(1,+0)               2195.086   2165.188      0.97206774      1.03177115
      6(1,-1)                633.645    351.074      0.00000000      0.00000000
      6(1,+1)                633.645    351.074      0.00000000      0.00000000
      7(1,-1)                540.689    422.352      0.00000000      0.00000000
      7(1,+1)                540.689    422.352      0.00000000      0.00000000
      8(1,-1)                610.531    528.972     75.95597804     78.92399873
      8(1,+1)                610.531    528.972     75.95597804     78.92399873
      9(1,-1)                175.956    149.339     11.25306291     10.08941887
      9(1,+1)                175.956    149.339     11.25306291     10.08941887

 Overtones
 ---------
   Mode(n,l)                E(harm)   E(anharm)                      I(anharm)
      1(2,+0)               7225.154   6870.542                      0.00000000
      2(2,+0)               4803.567   4726.724                      0.00000000
      3(2,+0)               1902.005   1854.711                      0.00000000
      4(2,+0)               7225.161   6971.447                      0.00000000
      5(2,+0)               4390.173   4322.893                      0.00000000
      6(2,-2)               1267.291    622.644                      0.00000000
      6(2,+0)               1267.291    539.908                      0.00000000
      6(2,+2)               1267.291    622.644                      0.00000000
      7(2,-2)               1081.377    824.736                      0.00000000
      7(2,+0)               1081.377    812.322                      0.00000000
      7(2,+2)               1081.377    822.933                      0.00000000
      8(2,-2)               1221.062   1051.237                      0.00000000
      8(2,+0)               1221.062   1033.818                      0.00000000
      8(2,+2)               1221.062   1051.237                      0.00000000
      9(2,-2)                351.912    297.190                      0.00000000
      9(2,+0)                351.912    292.066                      0.00000000
      9(2,+2)                351.912    297.190                      0.00000000

 Combination Bands
 -----------------
   Mode(n,l)   Mode(n,l)    E(harm)   E(anharm)                      I(anharm)
      2(1,+0)     1(1,+0)   6014.360   5851.232                      0.00000000
      3(1,+0)     1(1,+0)   4563.579   4415.686                      0.00000000
      3(1,+0)     2(1,+0)   3352.786   3297.639                      0.00000000
      4(1,+0)     1(1,+0)   7225.157   6870.503                      4.85171955
      4(1,+0)     2(1,+0)   6014.364   5851.356                      0.09120927
      4(1,+0)     3(1,+0)   4563.583   4416.108                      0.06280536
      5(1,+0)     1(1,+0)   5807.663   5646.560                      0.02697304
      5(1,+0)     2(1,+0)   4596.870   4520.405                      0.06018887
      5(1,+0)     3(1,+0)   3146.089   3093.819                      0.00033359
      5(1,+0)     4(1,+0)   5807.667   5647.958                      0.00000000
      6(1,-1)     1(1,+0)   4246.222   3827.490                      0.00000000
      6(1,+1)     1(1,+0)   4246.222   3827.490                      0.00000000
      6(1,-1)     2(1,+0)   3035.429   2715.301                      0.00000000
      6(1,+1)     2(1,+0)   3035.429   2715.301                      0.00000000
      6(1,-1)     3(1,+0)   1584.648   1276.295                      0.00000000
      6(1,+1)     3(1,+0)   1584.648   1276.295                      0.00000000
      6(1,-1)     4(1,+0)   4246.226   3829.115                      1.04799228
      6(1,+1)     4(1,+0)   4246.226   3829.115                      1.04799228
      6(1,-1)     5(1,+0)   2828.732   2510.782                      0.00066213
      6(1,+1)     5(1,+0)   2828.732   2510.782                      0.00066213
      7(1,-1)     1(1,+0)   4153.265   3904.939                      0.00000000
      7(1,+1)     1(1,+0)   4153.265   3904.939                      0.00000000
      7(1,-1)     2(1,+0)   2942.472   2789.866                      0.00000000
      7(1,+1)     2(1,+0)   2942.472   2789.866                      0.00000000
      7(1,-1)     3(1,+0)   1491.691   1337.947                      0.00000000
      7(1,+1)     3(1,+0)   1491.691   1337.947                      0.00000000
      7(1,-1)     4(1,+0)   4153.269   3906.052                      0.46889082
      7(1,+1)     4(1,+0)   4153.269   3906.052                      0.46889082
      7(1,-1)     5(1,+0)   2735.775   2587.030                      0.12899502
      7(1,+1)     5(1,+0)   2735.775   2587.030                      0.12899502
      7(1,-1)     6(1,-1)   1174.334    718.774                      0.00000000
      7(1,-1)     6(1,+1)   1174.334    774.023                      0.00000000
      7(1,+1)     6(1,-1)   1174.334    659.119                      0.00000000
      7(1,+1)     6(1,+1)   1174.334    718.774                      0.00000000
      8(1,-1)     1(1,+0)   4223.108   4002.969                      1.45416636
      8(1,+1)     1(1,+0)   4223.108   4002.969                      1.45416636
      8(1,-1)     2(1,+0)   3012.314   2893.001                      0.11027617
      8(1,+1)     2(1,+0)   3012.314   2893.001                      0.11027617
      8(1,-1)     3(1,+0)   1561.534   1459.175                      0.00152743
      8(1,+1)     3(1,+0)   1561.534   1459.175                      0.00152743
      8(1,-1)     4(1,+0)   4223.112   4003.948                      0.00000000
      8(1,+1)     4(1,+0)   4223.112   4003.948                      0.00000000
      8(1,-1)     5(1,+0)   2805.618   2690.010                      0.00000000
      8(1,+1)     5(1,+0)   2805.618   2690.010                      0.00000000
      8(1,-1)     6(1,-1)   1244.177    844.100                     16.08376440
      8(1,-1)     6(1,+1)   1244.177    880.875                     16.78449577
      8(1,+1)     6(1,-1)   1244.177    790.215                     15.05702392
      8(1,+1)     6(1,+1)   1244.177    844.100                     16.08376440
      8(1,-1)     7(1,-1)   1151.220    948.727                      4.91832015
      8(1,-1)     7(1,+1)   1151.220    934.159                      4.84280113
      8(1,+1)     7(1,-1)   1151.220    952.609                      4.93844609
      8(1,+1)     7(1,+1)   1151.220    948.727                      4.91832015
      9(1,-1)     1(1,+0)   3788.533   3633.866                      0.54472187
      9(1,+1)     1(1,+0)   3788.533   3633.866                      0.54472187
      9(1,-1)     2(1,+0)   2577.739   2516.090                      0.08662984
      9(1,+1)     2(1,+0)   2577.739   2516.090                      0.08662984
      9(1,-1)     3(1,+0)   1126.958   1083.705                      0.01385298
      9(1,+1)     3(1,+0)   1126.958   1083.705                      0.01385298
      9(1,-1)     4(1,+0)   3788.536   3634.655                      0.00000000
      9(1,+1)     4(1,+0)   3788.536   3634.655                      0.00000000
      9(1,-1)     5(1,+0)   2371.042   2313.274                      0.00000000
      9(1,+1)     5(1,+0)   2371.042   2313.274                      0.00000000
      9(1,-1)     6(1,-1)    809.601    491.343                      1.30825991
      9(1,-1)     6(1,+1)    809.601    477.718                      1.27198240
      9(1,+1)     6(1,-1)    809.601    500.575                      1.33284163
      9(1,+1)     6(1,+1)    809.601    491.343                      1.30825991
      9(1,-1)     7(1,-1)    716.644    562.997                      0.09120895
      9(1,-1)     7(1,+1)    716.644    570.974                      0.09250139
      9(1,+1)     7(1,-1)    716.644    551.062                      0.08927551
      9(1,+1)     7(1,+1)    716.644    562.997                      0.09120895
      9(1,-1)     8(1,-1)    786.487    677.927                      0.00000000
      9(1,-1)     8(1,+1)    786.487    678.645                      0.00000000
      9(1,+1)     8(1,-1)    786.487    671.527                      0.00000000
      9(1,+1)     8(1,+1)    786.487    677.927                      0.00000000

 Units: Transition energies (E) in cm^-1
        Dipole strengths (DS) in 10^-40 esu^2.cm^2

 Fundamental Bands
 -----------------
   Mode(n,l)                E(harm)   E(anharm)       DS(harm)      DS(anharm)
      1(1,+0)               3612.577   3485.249      0.00000000      0.00000000
      2(1,+0)               2401.783   2368.675      0.00000000      0.00000000
      3(1,+0)                951.002    930.013      0.00000000      0.00000000
      4(1,+0)               3612.581   3486.097    224.38118610    217.93040958
      5(1,+0)               2195.086   2165.188      1.76665734      1.90105720
      6(1,-1)                633.645    351.074      0.00000000      0.00000000
      6(1,+1)                633.645    351.074      0.00000000      0.00000000
      7(1,-1)                540.689    422.352      0.00000000      0.00000000
      7(1,+1)                540.689    422.352      0.00000000      0.00000000
      8(1,-1)                610.531    528.972    496.31972587    595.22824826
      8(1,+1)                610.531    528.972    496.31972587    595.22824826
      9(1,-1)                175.956    149.339    255.13756164    269.52529039
      9(1,+1)                175.956    149.339    255.13756164    269.52529039

 Overtones
 ---------
   Mode(n,l)                E(harm)   E(anharm)                     DS(anharm)
      1(2,+0)               7225.154   6870.542                      0.00000000
      2(2,+0)               4803.567   4726.724                      0.00000000
      3(2,+0)               1902.005   1854.711                      0.00000000
      4(2,+0)               7225.161   6971.447                      0.00000000
      5(2,+0)               4390.173   4322.893                      0.00000000
      6(2,-2)               1267.291    622.644                      0.00000000
      6(2,+0)               1267.291    539.908                      0.00000000
      6(2,+2)               1267.291    622.644                      0.00000000
      7(2,-2)               1081.377    824.736                      0.00000000
      7(2,+0)               1081.377    812.322                      0.00000000
      7(2,+2)               1081.377    822.933                      0.00000000
      8(2,-2)               1221.062   1051.237                      0.00000000
      8(2,+0)               1221.062   1033.818                      0.00000000
      8(2,+2)               1221.062   1051.237                      0.00000000
      9(2,-2)                351.912    297.190                      0.00000000
      9(2,+0)                351.912    292.066                      0.00000000
      9(2,+2)                351.912    297.190                      0.00000000

 Combination Bands
 -----------------
   Mode(n,l)   Mode(n,l)    E(harm)   E(anharm)                     DS(anharm)
      2(1,+0)     1(1,+0)   6014.360   5851.232                      0.00000000
      3(1,+0)     1(1,+0)   4563.579   4415.686                      0.00000000
      3(1,+0)     2(1,+0)   3352.786   3297.639                      0.00000000
      4(1,+0)     1(1,+0)   7225.157   6870.503                      2.81717969
      4(1,+0)     2(1,+0)   6014.364   5851.356                      0.06218560
      4(1,+0)     3(1,+0)   4563.583   4416.108                      0.05673674
      5(1,+0)     1(1,+0)   5807.663   5646.560                      0.01905695
      5(1,+0)     2(1,+0)   4596.870   4520.405                      0.05311855
      5(1,+0)     3(1,+0)   3146.089   3093.819                      0.00043016
      5(1,+0)     4(1,+0)   5807.667   5647.958                      0.00000000
      6(1,-1)     1(1,+0)   4246.222   3827.490                      0.00000000
      6(1,+1)     1(1,+0)   4246.222   3827.490                      0.00000000
      6(1,-1)     2(1,+0)   3035.429   2715.301                      0.00000000
      6(1,+1)     2(1,+0)   3035.429   2715.301                      0.00000000
      6(1,-1)     3(1,+0)   1584.648   1276.295                      0.00000000
      6(1,+1)     3(1,+0)   1584.648   1276.295                      0.00000000
      6(1,-1)     4(1,+0)   4246.226   3829.115                      1.09186042
      6(1,+1)     4(1,+0)   4246.226   3829.115                      1.09186042
      6(1,-1)     5(1,+0)   2828.732   2510.782                      0.00105207
      6(1,+1)     5(1,+0)   2828.732   2510.782                      0.00105207
      7(1,-1)     1(1,+0)   4153.265   3904.939                      0.00000000
      7(1,+1)     1(1,+0)   4153.265   3904.939                      0.00000000
      7(1,-1)     2(1,+0)   2942.472   2789.866                      0.00000000
      7(1,+1)     2(1,+0)   2942.472   2789.866                      0.00000000
      7(1,-1)     3(1,+0)   1491.691   1337.947                      0.00000000
      7(1,+1)     3(1,+0)   1491.691   1337.947                      0.00000000
      7(1,-1)     4(1,+0)   4153.269   3906.052                      0.47889591
      7(1,+1)     4(1,+0)   4153.269   3906.052                      0.47889591
      7(1,-1)     5(1,+0)   2735.775   2587.030                      0.19892023
      7(1,+1)     5(1,+0)   2735.775   2587.030                      0.19892023
      7(1,-1)     6(1,-1)   1174.334    718.774                      0.00000000
      7(1,-1)     6(1,+1)   1174.334    774.023                      0.00000000
      7(1,+1)     6(1,-1)   1174.334    659.119                      0.00000000
      7(1,+1)     6(1,+1)   1174.334    718.774                      0.00000000
      8(1,-1)     1(1,+0)   4223.108   4002.969                      1.44923654
      8(1,+1)     1(1,+0)   4223.108   4002.969                      1.44923654
      8(1,-1)     2(1,+0)   3012.314   2893.001                      0.15206892
      8(1,+1)     2(1,+0)   3012.314   2893.001                      0.15206892
      8(1,-1)     3(1,+0)   1561.534   1459.175                      0.00417600
      8(1,+1)     3(1,+0)   1561.534   1459.175                      0.00417600
      8(1,-1)     4(1,+0)   4223.112   4003.948                      0.00000000
      8(1,+1)     4(1,+0)   4223.112   4003.948                      0.00000000
      8(1,-1)     5(1,+0)   2805.618   2690.010                      0.00000000
      8(1,+1)     5(1,+0)   2805.618   2690.010                      0.00000000
      8(1,-1)     6(1,-1)   1244.177    844.100                     76.01533342
      8(1,-1)     6(1,+1)   1244.177    880.875                     76.01533342
      8(1,+1)     6(1,-1)   1244.177    790.215                     76.01533342
      8(1,+1)     6(1,+1)   1244.177    844.100                     76.01533342
      8(1,-1)     7(1,-1)   1151.220    948.727                     20.68155128
      8(1,-1)     7(1,+1)   1151.220    934.159                     20.68155128
      8(1,+1)     7(1,-1)   1151.220    952.609                     20.68155128
      8(1,+1)     7(1,+1)   1151.220    948.727                     20.68155128
      9(1,-1)     1(1,+0)   3788.533   3633.866                      0.59801670
      9(1,+1)     1(1,+0)   3788.533   3633.866                      0.59801670
      9(1,-1)     2(1,+0)   2577.739   2516.090                      0.13735634
      9(1,+1)     2(1,+0)   2577.739   2516.090                      0.13735634
      9(1,-1)     3(1,+0)   1126.958   1083.705                      0.05099643
      9(1,+1)     3(1,+0)   1126.958   1083.705                      0.05099643
      9(1,-1)     4(1,+0)   3788.536   3634.655                      0.00000000
      9(1,+1)     4(1,+0)   3788.536   3634.655                      0.00000000
      9(1,-1)     5(1,+0)   2371.042   2313.274                      0.00000000
      9(1,+1)     5(1,+0)   2371.042   2313.274                      0.00000000
      9(1,-1)     6(1,-1)    809.601    491.343                     10.62225282
      9(1,-1)     6(1,+1)    809.601    477.718                     10.62225282
      9(1,+1)     6(1,-1)    809.601    500.575                     10.62225282
      9(1,+1)     6(1,+1)    809.601    491.343                     10.62225282
      9(1,-1)     7(1,-1)    716.644    562.997                      0.64630728
      9(1,-1)     7(1,+1)    716.644    570.974                      0.64630728
      9(1,+1)     7(1,-1)    716.644    551.062                      0.64630728
      9(1,+1)     7(1,+1)    716.644    562.997                      0.64630728
      9(1,-1)     8(1,-1)    786.487    677.927                      0.00000000
      9(1,-1)     8(1,+1)    786.487    678.645                      0.00000000
      9(1,+1)     8(1,-1)    786.487    671.527                      0.00000000
      9(1,+1)     8(1,+1)    786.487    677.927                      0.00000000
