Chapter 24. Internal Coordinate Frequencies and Gradients (LTRD)

Table of Contents

Input File (optimization/opt_ltrd.dat):
Archive File (optimization/opt_ltrd.arc):
Output File (optimization/opt_ltrd.out):

LTRD provides an alternate way to perform a force calculation. Using this keyword, the vibrations will be more intuitively interpretable because the eigenmodes are expressed in terms of the internal coordinates. This example considered here is the conrotary cyclization transition state of cis-1,3-butadiene → cyclobutene.

Input File (optimization/opt_ltrd.dat):

  am1 rhf singlet bonds t=auto ltrd grad inertial optprt
Conrotary cyclization TS
LTRD on TS, INERTIAL
 C              0.000000  0    0.000000  0    0.000000  0    0    0    0
 C              1.368591  1    0.000000  0    0.000000  0    1    0    0
 C              1.467760  1  101.846287  1    0.000000  0    2    1    0
 C              1.467760  1  105.846287  1  -18.651781  1    1    2    3
 H              1.088208  1  133.192008  1  157.464541  1    1    2    3
 H              1.088208  1  125.192008  1  145.464541  1    2    1    4
 H              1.096007  1  117.078638  1  133.669157  1    4    1    2
 H              1.095904  1  124.139890  1  139.767746  1    3    2    1
 H              1.098257  1  124.343753  1  -63.184369  1    4    1    2
 H              1.098289  1  117.265822  1  -67.054326  1    3    2    1
 0              0.000000  0    0.000000  0    0.000000  0    0    0    0
	

Archive File (optimization/opt_ltrd.arc):

 Timestamp:  2011-09-07-11-21-27-0000001228-win64
 User Info:  John Millam, Nahum, 

                     SUMMARY OF AM1 CALCULATION
                                                       Sep-07-2011
                          AMPAC Version 10.0.1
                             Presented by:
  
                        Semichem, Inc.
                        www.semichem.com
  
 FORMULA: C4H6
 Conrotary cyclization TS
 LTRD on TS, INERTIAL

     GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
     SCF FIELD WAS ACHIEVED
 
          FINAL HEAT OF FORMATION   =        81.094347 kcal
                                    =       339.379843 kJ
          ELECTRONIC ENERGY         =     -1951.479431 eV
          CORE-CORE REPULSION       =      1360.156948 eV
          TOTAL ENERGY              =      -591.322483 eV
          GRADIENT NORM             =         0.064262     1
          RMS GRADIENT NORM         =         0.013117 
          UNSTABLE MODE(S)          =         1 ( ACCURATE  )
          IONIZATION POTENTIAL      =         9.073024 eV
          HOMO-LUMO GAP             =         9.634583 eV
          DIPOLE                    =         0.446223 debyes
          MOLECULAR WEIGHT          =        54.091400 
          MOLECULAR POINT GROUP     = C2      0.100000
          NO. OF FILLED LEVELS      =        11 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        22
          COMPUTATION TIME          =         0.30     SECONDS

          FINAL GEOMETRY OBTAINED                                       CHARGE
 AM1 RHF SINGLET BONDS T=AUTO LTRD GRAD INERTIAL OPTPRT
 Conrotary cyclization TS
 LTRD on TS, INERTIAL
  C     0.000000  0    0.000000  0    0.000000  0      0     0     0   -0.1709
  C     1.388703  1    0.000000  0    0.000000  0      1     0     0   -0.1709
  C     1.427743  1  103.835148  1    0.000000  0      2     1     0   -0.1858
  C     1.427798  1  103.830874  1  -18.665967  1      1     2     3   -0.1858
  H     1.088195  1  129.198998  1  154.427160  1      1     2     3    0.1382
  H     1.088201  1  129.193231  1  154.426969  1      2     1     4    0.1382
  H     1.095944  1  121.105226  1  136.759663  1      4     1     2    0.0989
  H     1.095942  1  121.109065  1  136.769416  1      3     2     1    0.0989
  H     1.098245  1  120.319526  1  -65.093018  1      4     1     2    0.1195
  H     1.098254  1  120.311875  1  -65.090112  1      3     2     1    0.1195
  0     0.000000  0    0.000000  0    0.000000  0      0     0     0
	

1

The geometry has changed slightly and the gnorm is very low. The frequencies predicted by this procedure will likely be extremely accurate.

Output File (optimization/opt_ltrd.out):

 Timestamp: 2011-09-07-11-21-27-0000001228-win64
 User Info: John Millam, Nahum, 
 *******************************************************************************
                         AM1 CALCULATION RESULTS
 *******************************************************************************
 *                             AMPAC Version 10.0.1
 *                                Presented by:
 *
 *                           Semichem, Inc.
 *                           www.semichem.com
 *
 *  AM1      - THE AM1 HAMILTONIAN TO BE USED
 *  RHF      - RESTRICTED HARTREE-FOCK CALCULATION
 *  LTRD     - MINIMIZE GRADIENT USING FULL-NEWTON
 *  INERTIAL - COMPUTE FREQUENCIES IN INERTIAL FRAME
 *  OPTPRT   - MONITOR GEOMETRY OPTIMIZATION
 *  T=AUTO   - AUTOMATIC DETERMINATION OF ALLOWED TIME
 *  BONDS    - PRINT NON-ZERO ELEMENTS OF FINAL BOND-ORDER MATRIX
 *  GRADIENTS- ALL GRADIENTS TO BE PRINTED
 *  SINGLET  - IS THE REQUIRED SPIN MULTIPLICITY
 *******************************************************************************
 AM1 RHF SINGLET BONDS T=AUTO LTRD GRAD INERTIAL OPTPRT
 Conrotary cyclization TS
 LTRD on TS, INERTIAL
    ATOM    CHEMICAL   BOND LENGTH    BOND ANGLE    TWIST ANGLE
   NUMBER   SYMBOL     (ANGSTROMS)     (DEGREES)     (DEGREES)
    (I)                   NA:I          NB:NA:I      NC:NB:NA:I     NA    NB    NC
      1     C 
      2     C          1.36859 *                                     1
      3     C          1.46776 *      101.84629 *                    2     1
      4     C          1.46776 *      105.84629 *   -18.65178 *      1     2     3
      5     H          1.08821 *      133.19201 *   157.46454 *      1     2     3
      6     H          1.08821 *      125.19201 *   145.46454 *      2     1     4
      7     H          1.09601 *      117.07864 *   133.66916 *      4     1     2
      8     H          1.09590 *      124.13989 *   139.76775 *      3     2     1
      9     H          1.09826 *      124.34375 *   -63.18437 *      4     1     2
     10     H          1.09829 *      117.26582 *   -67.05433 *      3     2     1

   MOLECULAR POINT GROUP            SYMMETRY CRITERIA
            C1                          0.10000000

          SINGLET STATE CALCULATION

          RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =      11

        **  REFERENCES TO PARAMETERS  **

 H  (AM1):  M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
 C  (AM1):  M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).

          CARTESIAN COORDINATES
      ATOM            X               Y               Z
       1 C        0.00000000      0.00000000      0.00000000
       2 C        1.36859100      0.00000000      0.00000000
       3 C        1.66990271      1.43649945      0.00000000
       4 C       -0.40078287      1.33782415      0.45157397
       5 H       -0.74481898     -0.73279340     -0.30406442
       6 H        1.99574522     -0.85535660      0.24339132
       7 H       -1.18523722      1.84399486     -0.12258099
       8 H        2.47388256      1.89628373      0.58585015
       9 H       -0.17643762      1.74957655      1.44469914
      10 H        1.40069589      2.00706349     -0.89901228

 STANDARD DEVIATION ON ENERGY   (KCAL)       0.00000014507
 STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD)  0.00000687 0.00000955 0.00000763

 GRADIENT MINIMIZATION BY QUADRATIC & RELAXATION METHOD    1
  24 OPTIMIZED VARIABLES, GRADIENT (COMPONENT) <1.0D-01   CYCLES <  10

 LTRD CYCLE 1  ENERGY 8.51963003D+01   RMS-G 1.35D+01   MAX-G 4.13D+01   INDEX:   1

 LTRD CYCLE 2  ENERGY 8.10943473D+01   RMS-G 1.31D-02   MAX-G 5.55D-02   INDEX:   1
 FIRST EIGENVALUES : -3.20D+02  2.79D+01  3.00D+01  4.05D+01  4.33D+01  5.91D+01
  7.29D+01  7.57D+01  7.90D+01  1.01D+02  1.46D+02  1.78D+02  1.80D+02  3.13D+02
  3.77D+02  7.77D+02  7.80D+02  8.16D+02  8.32D+02  8.37D+02  8.48D+02  9.53D+02
  1.40D+03  1.86D+03
 ROUND-OFF STD DEV.:  8.88D-02  1.34D-02  1.44D-02  1.79D-02  1.94D-02  2.77D-02
  3.48D-02  3.51D-02  3.82D-02  4.83D-02  6.72D-02  3.39D-02  3.36D-02  1.06D-01
  9.82D-02  6.87D-02  6.74D-02  6.22D-02  5.89D-02  5.22D-02  6.45D-02  7.76D-02
  1.08D-01  1.20D-01
 COORD  1.3887D+00  1.4277D+00  1.0384D+02  1.4278D+00  1.0383D+02 -1.8666D+01
        1.0882D+00  1.2920D+02  1.5443D+02  1.0882D+00  1.2919D+02  1.5443D+02
        1.0959D+00  1.2111D+02  1.3676D+02  1.0959D+00  1.2111D+02  1.3677D+02
        1.0982D+00  1.2032D+02 -6.5093D+01  1.0983D+00  1.2031D+02 -6.5090D+01

 VIBRATIONAL FREQUENCIES AND ERRORS (CM-1),    2
 REDUCED FORCE CONSTANTS (MILLIDYNES/ANGSTROMS),
 DIPOLE DERIVATIVES (DEBYE/ANGSTROMS),
 IR INTENSITIES (DEBYE**2/ANGSTROMS**2),
 AND NORMAL MODES (CARTESIAN COORDINATES):
 FREQ  : -849.269    0.000    0.000    0.000    0.000    0.000    0.000  418.016
 ERROR :    0.699    0.000    0.000    0.000    0.000    0.000    0.000    0.223
 F-CST : -0.21246  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.05147
 DIP(X):    0.000    0.000    0.000    0.000    0.000    0.000    0.000    0.000
 DIP(Y):    0.241    0.000    0.000    0.000    0.000    0.000    0.000    0.025
 DIP(Z):    0.040    0.000    0.000    0.000    0.000    0.000    0.000    0.004
 DIP TOT    0.245    0.000    0.000    0.000    0.000    0.000    0.000    0.026
 IR ITEN    0.060    0.000    0.000    0.000    0.000    0.000    0.000    0.001
   1C (x) -0.0285   0.0000   0.0000   0.0000   0.0000   0.0000  -0.1575  -0.0090
   1C (y)  0.0545  -0.0860  -0.0453   0.0954   0.0415   0.0581   0.0395   0.0256
   1C (z) -0.0121  -0.0512   0.1831  -0.0377   0.0177   0.0540   0.0004  -0.1113
   2C (x)  0.0285   0.0000   0.0000   0.0000   0.0000   0.0000  -0.1575   0.0090
   2C (y)  0.0478  -0.1372  -0.0439  -0.0054   0.0467  -0.0157  -0.0375  -0.0114
   2C (z)  0.0289  -0.0102   0.1600   0.0745   0.0504  -0.0862  -0.0123   0.1136
   3C (x)  0.1304   0.0511  -0.0014   0.1006  -0.0052   0.0737  -0.0807  -0.0515
   3C (y) -0.0527  -0.1497  -0.0436  -0.0302   0.0480  -0.0338  -0.0564   0.0020
   3C (z) -0.0313   0.0703  -0.0068   0.0613   0.1915  -0.0721  -0.0037  -0.0638
   4C (x) -0.1304   0.0353   0.0060   0.0595  -0.0154   0.1146  -0.0807   0.0515
   4C (y) -0.0599  -0.0959   0.0059   0.1332  -0.0023   0.0607   0.0547  -0.0186
   4C (z)  0.0128   0.0054   0.0361  -0.1039   0.1357   0.1344   0.0145   0.0610
   5H (x)  0.0336  -0.0173  -0.0053  -0.0258   0.0114  -0.0772  -0.2030   0.0076
   5H (y)  0.0596  -0.0421  -0.0883   0.1346   0.0739   0.1074   0.0807   0.1253
   5H (z) -0.1527  -0.1102   0.2829  -0.0709  -0.0714   0.0967   0.0003  -0.3398
   6H (x) -0.0336  -0.0339   0.0025  -0.0689   0.0008  -0.0343  -0.2030  -0.0076
   6H (y)  0.0076  -0.1677  -0.0314  -0.0523   0.0396  -0.0558  -0.0765   0.0100
   6H (z)  0.1637  -0.0324   0.2459   0.1546  -0.0138  -0.1850  -0.0256   0.3620
   7H (x) -0.2418   0.0707  -0.0026   0.1401  -0.0061   0.0960  -0.0534   0.0688
   7H (y) -0.1187  -0.0418  -0.0513   0.1769   0.0412   0.1202   0.1031   0.1154
   7H (z)  0.1310   0.0108  -0.0170  -0.1852   0.1718   0.2351   0.0266   0.1965
   8H (x)  0.2417   0.0464   0.0089   0.0767  -0.0218   0.1591  -0.0534  -0.0688
   8H (y) -0.0705  -0.2118   0.0320  -0.0693  -0.0107  -0.0989  -0.1062   0.1722
   8H (z) -0.1621   0.1135  -0.0649   0.1145   0.2473  -0.1393  -0.0078  -0.1492
   9H (x)  0.2075   0.0172   0.0226   0.0009  -0.0405   0.2346  -0.0534   0.0818
   9H (y)  0.1483  -0.1570   0.1244   0.1446  -0.0990   0.0115   0.0320  -0.2227
   9H (z) -0.1381   0.0294  -0.0059  -0.0928   0.1730   0.1201   0.0150   0.1243
  10H (x) -0.2075   0.0999  -0.0164   0.2160   0.0126   0.0206  -0.0534  -0.0818
  10H (y)  0.0963  -0.0967  -0.1438  -0.0369   0.1296   0.0099  -0.0351  -0.1712
  10H (z)  0.1783   0.0949  -0.0762   0.0221   0.2463  -0.0241   0.0039  -0.1891
 
 FREQ  :  661.545  710.473  756.222  872.764  891.508  986.043  997.180 1031.000
 ERROR :    0.394    0.192    0.410    0.356    0.294    0.487    0.414    0.636
 F-CST :  0.12891  0.14869  0.16845  0.22437  0.23412  0.28640  0.29290  0.31311
 DIP(X):   -0.199   -0.263    0.000    0.000    0.024    0.000   -0.260    0.000
 DIP(Y):    0.054    0.088    0.419   -0.632    0.181   -0.799    0.043   -0.141
 DIP(Z):   -0.329   -0.539    0.069   -0.104   -1.102   -0.131   -0.263   -0.023
 DIP TOT    0.388    0.606    0.425    0.640    1.117    0.809    0.373    0.143
 IR ITEN    0.151    0.367    0.181    0.410    1.248    0.655    0.139    0.020
   1C (x) -0.0116   0.0743  -0.0180   0.0076  -0.0616   0.0132   0.0044   0.0146
   1C (y) -0.0304   0.0853  -0.0225   0.0213  -0.0704  -0.0004  -0.0073   0.0273
   1C (z)  0.0205   0.0289   0.0015  -0.0836   0.0406  -0.0077   0.0665  -0.1015
   2C (x) -0.0116   0.0743   0.0180  -0.0075  -0.0616  -0.0132   0.0043  -0.0146
   2C (y)  0.0223  -0.0901  -0.0208  -0.0066   0.0538  -0.0028  -0.0143  -0.0066
   2C (z)  0.0292   0.0000  -0.0086   0.0860   0.0610   0.0071   0.0654   0.1048
   3C (x)  0.0081  -0.0529  -0.1000   0.0135   0.0417  -0.0611   0.0078  -0.0217
   3C (y)  0.0036  -0.0529  -0.0103   0.0009   0.0467   0.0220  -0.0180  -0.0016
   3C (z)  0.0055   0.0127   0.0517   0.0441   0.0101   0.0418  -0.0882  -0.0852
   4C (x)  0.0081  -0.0529   0.1001  -0.0135   0.0417   0.0611   0.0079   0.0218
   4C (y) -0.0052   0.0461   0.0068   0.0150  -0.0474   0.0342   0.0454  -0.0288
   4C (z)  0.0041   0.0290  -0.0522  -0.0415  -0.0054  -0.0324  -0.0779   0.0802
   5H (x)  0.0220   0.0577  -0.0563   0.0171   0.0020  -0.0551   0.0988  -0.1147
   5H (y)  0.0169   0.2375   0.0476  -0.2322   0.1080   0.0790   0.0415  -0.0030
   5H (z) -0.1359  -0.2790  -0.0610   0.4374  -0.4555  -0.0423  -0.2215   0.2144
   6H (x)  0.0220   0.0577   0.0563  -0.0171   0.0020   0.0549   0.0989   0.1144
   6H (y)  0.0275  -0.1357   0.0255  -0.0800   0.0435   0.0613   0.0317   0.0656
   6H (z) -0.1341  -0.3403   0.0729  -0.4886  -0.4662   0.0658  -0.2230  -0.2040
   7H (x)  0.3648  -0.1206   0.0219  -0.1023   0.0262  -0.4078  -0.1697   0.0656
   7H (y)  0.1913  -0.1429  -0.0079   0.1092  -0.0929  -0.4043   0.0926  -0.2246
   7H (z) -0.3531  -0.1039   0.0606   0.2388  -0.0370   0.1943   0.2913  -0.2497
   8H (x)  0.3647  -0.1205  -0.0219   0.1023   0.0263   0.4080  -0.1690  -0.0659
   8H (y) -0.0683   0.1686   0.0120   0.1798   0.0998  -0.3207  -0.1814  -0.2923
   8H (z) -0.3958  -0.0528  -0.0600  -0.1914  -0.0054  -0.3139   0.2459   0.1649
   9H (x) -0.3454  -0.1922   0.4403   0.1619   0.2086  -0.1991  -0.0747  -0.0718
   9H (y) -0.1627   0.2112   0.2821  -0.1732   0.1885  -0.0325  -0.3835   0.2967
   9H (z)  0.1339   0.0010  -0.2168  -0.0124  -0.1239   0.0532   0.0989  -0.0233
  10H (x) -0.3453  -0.1920  -0.4404  -0.1620   0.2086   0.1991  -0.0745   0.0713
  10H (y)  0.1113  -0.2004   0.1978  -0.1681  -0.1390  -0.0143   0.3316   0.2738
  10H (z)  0.1789  -0.0667   0.2957  -0.0436  -0.1778  -0.0611   0.2162   0.1171
 
 FREQ  : 1047.370 1125.633 1191.991 1368.061 1390.425 1498.029 1535.303 1616.401
 ERROR :    0.453    0.635    0.424    0.249    0.315    0.154    0.259    0.131
 F-CST :  0.32313  0.37323  0.41853  0.55130  0.56947  0.66103  0.69433  0.76962
 DIP(X):    0.076    0.000   -0.281   -0.001    0.368   -0.001   -0.369    0.000
 DIP(Y):   -0.077    0.220    0.035   -0.056   -0.003   -0.034    0.025   -0.270
 DIP(Z):    0.467    0.036   -0.212   -0.009    0.019   -0.006   -0.147   -0.044
 DIP TOT    0.479    0.223    0.354    0.057    0.369    0.035    0.398    0.273
 IR ITEN    0.230    0.050    0.125    0.003    0.136    0.001    0.158    0.075
   1C (x) -0.0324  -0.0206   0.0503  -0.0115  -0.0261   0.0337   0.0426  -0.1918
   1C (y) -0.0163  -0.0173   0.0072  -0.0738   0.0673  -0.1033  -0.1228  -0.0079
   1C (z) -0.0109   0.0023   0.0269  -0.0304   0.0206  -0.0348  -0.0339  -0.0055
   2C (x) -0.0324   0.0206   0.0503   0.0116  -0.0260  -0.0334   0.0426   0.1919
   2C (y)  0.0190  -0.0156  -0.0154  -0.0793  -0.0705  -0.1082   0.1280  -0.0091
   2C (z) -0.0053  -0.0077   0.0231   0.0052  -0.0020   0.0000   0.0072   0.0027
   3C (x)  0.0928   0.0276  -0.0371   0.0192  -0.0115   0.0610  -0.0380  -0.0074
   3C (y)  0.0095  -0.0177   0.0728   0.0256  -0.0049   0.1273  -0.1276   0.0321
   3C (z) -0.0066   0.0162  -0.0104  -0.0072   0.0062  -0.0054  -0.0007  -0.0017
   4C (x)  0.0928  -0.0277  -0.0370  -0.0192  -0.0115  -0.0612  -0.0376   0.0074
   4C (y) -0.0069  -0.0116  -0.0657   0.0220   0.0026   0.1197   0.1202   0.0300
   4C (z) -0.0094  -0.0210  -0.0331   0.0150   0.0075   0.0461   0.0398   0.0120
   5H (x) -0.2434  -0.5362  -0.3980  -0.0425   0.1205  -0.0373  -0.1364  -0.0437
   5H (y)  0.1236   0.3809   0.3835  -0.0483  -0.0542  -0.0226   0.0447  -0.1593
   5H (z)  0.0970   0.1408   0.0826  -0.0422  -0.0070  -0.0869  -0.0270   0.0023
   6H (x) -0.2436   0.5360  -0.3984   0.0419   0.1206   0.0363  -0.1367   0.0435
   6H (y) -0.1482   0.4056  -0.3900  -0.0596   0.0534  -0.0496  -0.0331  -0.1502
   6H (z)  0.0526  -0.0115  -0.0445   0.0245   0.0107   0.0748  -0.0404  -0.0532
   7H (x) -0.1813   0.0183   0.0850  -0.0412   0.0076  -0.0837  -0.0618  -0.0181
   7H (y) -0.3947   0.0814   0.1007   0.2738  -0.2826  -0.0907  -0.0590  -0.0626
   7H (z) -0.0475   0.0214  -0.0153   0.3143  -0.3294  -0.1438  -0.1149  -0.0818
   8H (x) -0.1812  -0.0182   0.0850   0.0412   0.0077   0.0833  -0.0625   0.0181
   8H (y)  0.3896   0.0839  -0.0908   0.3588   0.3743  -0.1309   0.0934  -0.0855
   8H (z)  0.0811   0.0057  -0.0466  -0.2096  -0.2224   0.1063  -0.0906   0.0574
   9H (x) -0.2950   0.0057   0.1555  -0.2816   0.3193   0.2290   0.1404  -0.0312
   9H (y) -0.0643  -0.1087  -0.1376   0.3816  -0.3412  -0.0709  -0.0753  -0.0482
   9H (z)  0.0922   0.0040  -0.0503  -0.0301   0.0280   0.0236   0.0519   0.0436
  10H (x) -0.2950  -0.0056   0.1555   0.2809   0.3205  -0.2277   0.1417   0.0313
  10H (y)  0.0311  -0.1016   0.1465   0.3510   0.3154  -0.0590   0.0549  -0.0317
  10H (z)  0.1078  -0.0385  -0.0037   0.1503   0.1361  -0.0444   0.0735  -0.0566
 
 FREQ  : 3166.470 3167.597 3201.325 3202.503 3255.004 3263.498
 ERROR :    0.411    0.400    0.313    0.250    0.347    0.248
 F-CST :  2.95345  2.95555  3.01883  3.02105  3.12092  3.13723
 DIP(X):   -0.196    0.008   -1.040    0.041   -0.359    0.001
 DIP(Y):    0.065    0.268   -0.081   -0.515    0.043   -0.798
 DIP(Z):   -0.341    0.053    0.375   -0.102   -0.298   -0.128
 DIP TOT    0.399    0.273    1.109    0.527    0.468    0.808
 IR ITEN    0.159    0.075    1.229    0.278    0.219    0.653
   1C (x) -0.0016   0.0015   0.0022  -0.0029   0.0356   0.0382
   1C (y) -0.0027   0.0026   0.0018   0.0000   0.0378   0.0408
   1C (z)  0.0006   0.0002   0.0011   0.0003   0.0182   0.0183
   2C (x) -0.0017  -0.0014   0.0026   0.0027   0.0351  -0.0386
   2C (y)  0.0025   0.0024  -0.0022   0.0003  -0.0411   0.0450
   2C (z)  0.0015   0.0006   0.0004  -0.0003   0.0051  -0.0043
   3C (x)  0.0325   0.0320   0.0267   0.0235   0.0007  -0.0047
   3C (y) -0.0148  -0.0140   0.0358   0.0331  -0.0037  -0.0002
   3C (z)  0.0534   0.0497   0.0027   0.0031   0.0033  -0.0038
   4C (x)  0.0308  -0.0339   0.0245  -0.0253   0.0008   0.0048
   4C (y) -0.0032   0.0030  -0.0320   0.0350   0.0025  -0.0016
   4C (z)  0.0522  -0.0545  -0.0085   0.0087   0.0043   0.0034
   5H (x)  0.0276  -0.0350  -0.0262   0.0003  -0.4302  -0.4223
   5H (y)  0.0279  -0.0363  -0.0288  -0.0009  -0.4771  -0.4669
   5H (z)  0.0138  -0.0176  -0.0129  -0.0020  -0.2235  -0.2220
   6H (x)  0.0298   0.0335  -0.0272   0.0020  -0.4245   0.4278
   6H (y) -0.0334  -0.0383   0.0325  -0.0043   0.5167  -0.5202
   6H (z)  0.0044   0.0048  -0.0030   0.0019  -0.0583   0.0617
   7H (x) -0.2671   0.2787  -0.3897   0.4229   0.0095  -0.0192
   7H (y)  0.2044  -0.2147   0.2798  -0.3045  -0.0034   0.0162
   7H (z) -0.1495   0.1567  -0.2493   0.2713   0.0051  -0.0117
   8H (x) -0.2793  -0.2613  -0.4241  -0.3921   0.0099   0.0180
   8H (y) -0.1527  -0.1438  -0.2018  -0.1871   0.0018   0.0111
   8H (z) -0.2163  -0.2035  -0.3544  -0.3285   0.0062   0.0153
   9H (x) -0.1089   0.1168   0.0964  -0.1061  -0.0124  -0.0057
   9H (y) -0.1720   0.1820   0.1027  -0.1120  -0.0190  -0.0146
   9H (z) -0.4954   0.5260   0.3491  -0.3792  -0.0541  -0.0372
  10H (x) -0.1161  -0.1110   0.1041   0.0972  -0.0124   0.0062
  10H (y)  0.3418   0.3231  -0.2248  -0.2074   0.0349  -0.0271
  10H (z) -0.4408  -0.4176   0.3207   0.2952  -0.0447   0.0323

 ZERO POINT ENERGY:     53.38 kcal/mole,   ERROR:  0.003

 NORMAL MODES (INTERNAL COORDINATES),
 (b) FOR BOND, (a) FOR ANGLE, (t) FOR TWIST ANGLE:
 FREQ  : -849.269    0.000    0.000    0.000    0.000    0.000    0.000  418.016
   2C (b)  0.0570   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0179
   3C (b) -0.0732   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0015
   3C (a)  0.0813   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0700
   4C (b) -0.0732   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0015
   4C (a)  0.0813   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0700
   4C (d) -0.1014   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.3357
   5H (b)  0.0042   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0038
   5H (a) -0.0684   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0291
   5H (d) -0.1802   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.3348
   6H (b)  0.0042   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0038
   6H (a) -0.0684   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0291
   6H (d) -0.1802   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.3348
   7H (b) -0.0018   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0027
   7H (a)  0.0448   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0566
   7H (d)  0.1703   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.1850
   8H (b) -0.0018   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0027
   8H (a)  0.0448   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0566
   8H (d)  0.1703   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.1850
   9H (b)  0.0004   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0052
   9H (a)  0.0691   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0568
   9H (d)  0.5380   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.1379
  10H (b)  0.0004   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0052
  10H (a)  0.0691   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0568
  10H (d)  0.5380   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.1378
 
 FREQ  :  661.545  710.473  756.222  872.764  891.508  986.043  997.180 1031.000
   2C (b)  0.0000   0.0000   0.0359  -0.0151   0.0000  -0.0263   0.0000  -0.0292
   3C (b) -0.0134   0.0056  -0.0180   0.0123   0.0178   0.0126  -0.0028   0.0032
   3C (a)  0.0544  -0.2191  -0.0808  -0.0071   0.1608  -0.0385  -0.0021  -0.0301
   4C (b)  0.0134  -0.0056  -0.0180   0.0123  -0.0178   0.0126   0.0028   0.0032
   4C (a) -0.0544   0.2191  -0.0808  -0.0070  -0.1608  -0.0385   0.0020  -0.0302
   4C (d)  0.0000   0.0000   0.0905  -0.1207   0.0000   0.0447   0.0001  -0.3473
   5H (b) -0.0020   0.0071  -0.0038  -0.0031   0.0010  -0.0008   0.0025  -0.0028
   5H (a) -0.0014  -0.1085   0.0463   0.0256   0.0108   0.0846  -0.1188   0.1975
   5H (d) -0.2188  -0.3637  -0.0633   0.7237  -0.6829  -0.0468  -0.4426   0.2975
   6H (b)  0.0020  -0.0071  -0.0038  -0.0031  -0.0010  -0.0008  -0.0025  -0.0028
   6H (a)  0.0014   0.1085   0.0463   0.0256  -0.0108   0.0844   0.1189   0.1972
   6H (d)  0.2188   0.3637  -0.0630   0.7235   0.6830  -0.0476   0.4424   0.2975
   7H (b)  0.0006   0.0096  -0.0006  -0.0102   0.0016   0.0127  -0.0094   0.0120
   7H (a) -0.0175  -0.1558   0.0124   0.2028  -0.0796  -0.2526   0.2905  -0.4144
   7H (d) -0.5733   0.0171   0.1728   0.3292   0.0296   0.6988   0.3802  -0.0446
   8H (b) -0.0006  -0.0096  -0.0006  -0.0102  -0.0016   0.0127   0.0094   0.0120
   8H (a)  0.0175   0.1558   0.0125   0.2027   0.0795  -0.2522  -0.2908  -0.4140
   8H (d)  0.5732  -0.0170   0.1728   0.3293  -0.0294   0.6993  -0.3792  -0.0452
   9H (b) -0.0085  -0.0094   0.0081   0.0119  -0.0011  -0.0008   0.0175  -0.0212
   9H (a) -0.0247   0.1601   0.1193  -0.2026   0.1464   0.0230  -0.4431   0.4400
   9H (d) -0.4533   0.0146   0.4003   0.2326   0.2103  -0.3158  -0.3459   0.2813
  10H (b)  0.0085   0.0094   0.0081   0.0119   0.0011  -0.0008  -0.0175  -0.0212
  10H (a)  0.0247  -0.1601   0.1192  -0.2025  -0.1464   0.0223   0.4430   0.4398
  10H (d)  0.4532  -0.0148   0.4004   0.2326  -0.2104  -0.3162   0.3453   0.2820
 
 FREQ  : 1047.370 1125.633 1191.991 1368.061 1390.425 1498.029 1535.303 1616.401
   2C (b)  0.0000   0.0412   0.0000   0.0230   0.0001  -0.0671   0.0000   0.3837
   3C (b)  0.0208  -0.0003   0.0647   0.1037   0.0672   0.2513  -0.2675  -0.0077
   3C (a)  0.1121   0.0063  -0.0905  -0.0163  -0.1004   0.0212   0.1686  -0.1433
   4C (b) -0.0208  -0.0004  -0.0648   0.1041  -0.0671   0.2531   0.2656  -0.0074
   4C (a) -0.1121   0.0064   0.0905  -0.0168   0.1003   0.0201  -0.1685  -0.1435
   4C (d)  0.0002   0.0380   0.0000  -0.0304   0.0000  -0.0200   0.0001  -0.0093
   5H (b) -0.0005   0.0012   0.0016   0.0058   0.0015   0.0059  -0.0062   0.0096
   5H (a)  0.2753   0.6084   0.5146   0.0400  -0.2715   0.0874   0.3926  -0.1811
   5H (d)  0.0360  -0.0424  -0.1527  -0.0207   0.0656  -0.0874  -0.1332   0.0858
   6H (b)  0.0006   0.0012  -0.0016   0.0058  -0.0015   0.0059   0.0062   0.0096
   6H (a) -0.2756   0.6081  -0.5150   0.0386   0.2715   0.0847  -0.3930  -0.1816
   6H (d) -0.0363  -0.0423   0.1528  -0.0203  -0.0655  -0.0864   0.1337   0.0860
   7H (b)  0.0145  -0.0038  -0.0101   0.0148  -0.0136  -0.0093  -0.0073   0.0118
   7H (a) -0.3933   0.1109   0.2136   0.3285  -0.3918  -0.2429  -0.2041  -0.2277
   7H (d)  0.3605  -0.0486  -0.1666   0.1446  -0.1093  -0.0115  -0.0484   0.0571
   8H (b) -0.0145  -0.0038   0.0101   0.0148   0.0136  -0.0092   0.0073   0.0118
   8H (a)  0.3940   0.1107  -0.2138   0.3274   0.3929  -0.2410   0.2058  -0.2276
   8H (d) -0.3605  -0.0484   0.1666   0.1444   0.1098  -0.0110   0.0483   0.0571
   9H (b) -0.0130   0.0022   0.0075   0.0038  -0.0059  -0.0099  -0.0054  -0.0028
   9H (a)  0.1178  -0.1129  -0.1805   0.4113  -0.4023  -0.2674  -0.2379   0.0086
   9H (d) -0.4671  -0.0254   0.1896  -0.0751   0.1971   0.2496   0.0639  -0.1428
  10H (b)  0.0130   0.0022  -0.0075   0.0037   0.0059  -0.0099   0.0054  -0.0028
  10H (a) -0.1184  -0.1128   0.1805   0.4104   0.4038  -0.2653   0.2394   0.0088
  10H (d)  0.4667  -0.0255  -0.1896  -0.0746  -0.1976   0.2489  -0.0654  -0.1428
 
 FREQ  : 3166.470 3167.597 3201.325 3202.503 3255.004 3263.498
   2C (b) -0.0001  -0.0030   0.0003   0.0057  -0.0005  -0.0768
   3C (b) -0.0086  -0.0079   0.0426   0.0368   0.0280  -0.0359
   3C (a)  0.0299   0.0253   0.0072   0.0088  -0.0865   0.0337
   4C (b)  0.0079  -0.0081  -0.0394   0.0402  -0.0285  -0.0356
   4C (a) -0.0284   0.0270  -0.0064   0.0092   0.0869   0.0325
   4C (d)  0.0020   0.0727   0.0004   0.0049   0.0001   0.0088
   5H (b) -0.0442   0.0562   0.0441  -0.0006   0.7352   0.7263
   5H (a)  0.0022   0.0012  -0.0021  -0.0034  -0.0540  -0.0026
   5H (d)  0.0348   0.0365   0.0032   0.0002   0.0190  -0.0058
   6H (b)  0.0478   0.0537  -0.0458   0.0032  -0.7255   0.7358
   6H (a) -0.0021   0.0013   0.0018  -0.0036   0.0539  -0.0033
   6H (d) -0.0327   0.0384  -0.0030   0.0002  -0.0191  -0.0055
   7H (b)  0.4149  -0.4351   0.5714  -0.6203  -0.0098   0.0334
   7H (a) -0.0573   0.0610   0.0093  -0.0104   0.0204   0.0225
   7H (d) -0.0089   0.0083   0.0050  -0.0026  -0.0059  -0.0299
   8H (b) -0.4342  -0.4082  -0.6219  -0.5752   0.0104   0.0318
   8H (a)  0.0608   0.0577  -0.0099  -0.0092  -0.0202   0.0227
   8H (d)  0.0094   0.0078  -0.0051  -0.0021   0.0055  -0.0300
   9H (b) -0.5898   0.6259   0.3879  -0.4217  -0.0636  -0.0439
   9H (a)  0.0475  -0.0517   0.0283  -0.0308  -0.0166  -0.0130
   9H (d)  0.0032  -0.0009  -0.0130   0.0104   0.0252  -0.0013
  10H (b)  0.6272   0.5936  -0.4173  -0.3846   0.0629  -0.0463
  10H (a) -0.0501  -0.0488  -0.0309  -0.0288   0.0164  -0.0133
  10H (d) -0.0033  -0.0008   0.0138   0.0093  -0.0252  -0.0009

 KEYWORD "INERTIAL". CARTESIAN COORDINATES IN THE INERTIAL FRAME:    3
  NO. ATOM     X         Y         Z       NO. ATOM     X         Y         Z
   1    6   -0.0833   -0.7155    0.6893     2    6    0.0834   -0.7155   -0.6893
   3    6   -0.0989    0.6525   -1.0552     4    6    0.0989    0.6525    1.0552
   5    1   -0.4000   -1.5252    1.3438     6    1    0.4001   -1.5252   -1.3437
   7    1   -0.5646    1.1380    1.7799     8    1    0.5645    1.1379   -1.7801
   9    1    1.0739    1.1385    0.9161    10    1   -1.0739    1.1383   -0.9161

 NORMAL MODES (CARTESIAN COORDINATES) IN THE INERTIAL FRAME:    4
 FREQ  : -849.269    0.000    0.000    0.000    0.000    0.000    0.000  418.016
 DIP(X):    0.000    0.000    0.000    0.000    0.000    0.000    0.000    0.000
 DIP(Y):    0.245    0.000    0.000    0.000    0.000    0.000    0.000    0.026
 DIP(Z):    0.000    0.000    0.000    0.000    0.000    0.000    0.000    0.000
 DIP TOT    0.245    0.000    0.000    0.000    0.000    0.000    0.000    0.026
   1C (x) -0.0241  -0.0363   0.1867  -0.0523   0.0107   0.0435  -0.0249  -0.1142
   1C (y)  0.0518  -0.0931  -0.0150   0.0880   0.0438   0.0661   0.0390   0.0072
   1C (z)  0.0258  -0.0044   0.0226  -0.0063   0.0013   0.0053   0.1557  -0.0048
   2C (x)  0.0241   0.0121   0.1638   0.0738   0.0419  -0.0819  -0.0249   0.1142
   2C (y)  0.0518  -0.1370  -0.0174   0.0067   0.0543  -0.0295  -0.0390   0.0072
   2C (z) -0.0258   0.0015   0.0198   0.0089   0.0051  -0.0099   0.1557   0.0048
   3C (x) -0.0065   0.0991   0.0002   0.0770   0.1792  -0.0563  -0.0042  -0.0690
   3C (y) -0.0570  -0.1364  -0.0441  -0.0198   0.0784  -0.0451  -0.0563  -0.0084
   3C (z) -0.1321  -0.0395   0.0015  -0.0920   0.0269  -0.0810   0.0808   0.0435
   4C (x)  0.0065   0.0249   0.0352  -0.1161   0.1315   0.1357  -0.0042   0.0690
   4C (y) -0.0571  -0.0938   0.0117   0.1145   0.0197   0.0817   0.0563  -0.0084
   4C (z)  0.1321  -0.0325  -0.0018  -0.0739   0.0314  -0.0990   0.0808  -0.0435
   5H (x) -0.1551  -0.1032   0.2908  -0.0942  -0.0805   0.0682  -0.0371  -0.3521
   5H (y)  0.0341  -0.0594  -0.0413   0.1213   0.0613   0.1217   0.0796   0.0685
   5H (z) -0.0526   0.0049   0.0405   0.0146  -0.0212   0.0860   0.2000  -0.0503
   6H (x)  0.1552  -0.0088   0.2463   0.1516  -0.0198  -0.1764  -0.0371   0.3521
   6H (y)  0.0341  -0.1707   0.0089  -0.0265   0.0368  -0.0851  -0.0796   0.0685
   6H (z)  0.0526   0.0330   0.0272   0.0878  -0.0032   0.0132   0.2000   0.0503
   7H (x)  0.1184   0.0258  -0.0087  -0.1931   0.1609   0.2225   0.0031   0.1821
   7H (y) -0.0958  -0.0395  -0.0534   0.1445   0.0685   0.1567   0.1060   0.1458
   7H (z)  0.2578  -0.0681   0.0016  -0.1645   0.0256  -0.0698   0.0542  -0.0473
   8H (x) -0.1185   0.1509  -0.0677   0.1325   0.2414  -0.1014   0.0031  -0.1821
   8H (y) -0.0959  -0.1906   0.0210  -0.0498   0.0296  -0.1201  -0.1060   0.1458
   8H (z) -0.2578  -0.0284  -0.0171  -0.0612   0.0511  -0.1725   0.0542   0.0473
   9H (x) -0.1342   0.0562  -0.0231  -0.1141   0.1805   0.1439   0.0031   0.1675
   9H (y)  0.1239  -0.1501   0.1218   0.1276  -0.0697   0.0308   0.0340  -0.1996
   9H (z) -0.2253  -0.0106  -0.0255  -0.0147   0.0627  -0.2189   0.0541  -0.0621
  10H (x)  0.1343   0.1205  -0.0534   0.0535   0.2219  -0.0228   0.0031  -0.1675
  10H (y)  0.1240  -0.0800  -0.1542  -0.0329   0.1678   0.0058  -0.0340  -0.1996
  10H (z)  0.2253  -0.0860   0.0100  -0.2111   0.0141  -0.0235   0.0541   0.0621
 
 FREQ  :  661.545  710.473  756.222  872.764  891.508  986.043  997.180 1031.000
 DIP(X):   -0.355   -0.573    0.000    0.000   -1.106    0.000   -0.296    0.000
 DIP(Y):    0.000    0.000    0.425   -0.640    0.000   -0.809   -0.001   -0.143
 DIP(Z):    0.158    0.195    0.000    0.000   -0.157    0.000    0.227    0.000
 DIP TOT    0.388    0.606    0.425    0.640    1.117    0.809    0.373    0.143
   1C (x)  0.0236   0.0235   0.0029  -0.0845   0.0437  -0.0059   0.0669  -0.1020
   1C (y) -0.0267   0.0889  -0.0219   0.0074  -0.0629  -0.0016   0.0035   0.0104
   1C (z)  0.0145  -0.0720   0.0184  -0.0178   0.0673  -0.0140   0.0037  -0.0270
   2C (x)  0.0236   0.0235  -0.0029   0.0845   0.0437   0.0058   0.0669   0.1020
   2C (y)  0.0267  -0.0889  -0.0219   0.0074   0.0629  -0.0016  -0.0035   0.0105
   2C (z)  0.0145  -0.0720  -0.0184   0.0178   0.0673   0.0140   0.0037   0.0271
   3C (x)  0.0058   0.0146   0.0403   0.0447   0.0074   0.0301  -0.0826  -0.0858
   3C (y)  0.0045  -0.0502  -0.0018   0.0081   0.0477   0.0285  -0.0321  -0.0154
   3C (z) -0.0075   0.0551   0.1056  -0.0082  -0.0411   0.0652  -0.0178   0.0115
   4C (x)  0.0058   0.0146  -0.0402  -0.0447   0.0074  -0.0299  -0.0827   0.0858
   4C (y) -0.0045   0.0502  -0.0018   0.0081  -0.0477   0.0284   0.0322  -0.0154
   4C (z) -0.0075   0.0551  -0.1056   0.0082  -0.0411  -0.0651  -0.0179  -0.0116
   5H (x) -0.1332  -0.3046  -0.0742   0.4679  -0.4633  -0.0608  -0.2119   0.1967
   5H (y) -0.0054   0.1891   0.0370  -0.1582   0.0327   0.0711   0.0050   0.0318
   5H (z) -0.0382  -0.0950   0.0478   0.0393  -0.0581   0.0481  -0.1251   0.1393
   6H (x) -0.1332  -0.3046   0.0740  -0.4678  -0.4635   0.0612  -0.2117  -0.1967
   6H (y)  0.0053  -0.1891   0.0370  -0.1582  -0.0327   0.0712  -0.0049   0.0316
   6H (z) -0.0382  -0.0949  -0.0478  -0.0393  -0.0581  -0.0479  -0.1252  -0.1390
   7H (x) -0.3329  -0.0933   0.0633   0.2041  -0.0182   0.2065   0.2501  -0.2006
   7H (y)  0.1315  -0.1578   0.0020   0.1464  -0.0976  -0.3675   0.1386  -0.2621
   7H (z) -0.4077   0.1102  -0.0144   0.1278  -0.0286   0.4358   0.2012  -0.0903
   8H (x) -0.3329  -0.0933  -0.0634  -0.2041  -0.0182  -0.2069   0.2498   0.2007
   8H (y) -0.1315   0.1578   0.0021   0.1464   0.0976  -0.3673  -0.1391  -0.2617
   8H (z) -0.4076   0.1101   0.0144  -0.1278  -0.0287  -0.4360   0.2005   0.0906
   9H (x)  0.1159  -0.0561  -0.2049   0.0352  -0.1267   0.0335   0.1496  -0.0792
   9H (y) -0.1388   0.2086   0.2432  -0.1730   0.1659  -0.0235  -0.3624   0.2890
   9H (z)  0.3619   0.1868  -0.4683  -0.1589  -0.2254   0.2046   0.0934   0.0627
  10H (x)  0.1159  -0.0561   0.2049  -0.0351  -0.1267  -0.0337   0.1495   0.0792
  10H (y)  0.1388  -0.2086   0.2432  -0.1729  -0.1660  -0.0240   0.3623   0.2891
  10H (z)  0.3618   0.1866   0.4684   0.1589  -0.2255  -0.2046   0.0931  -0.0623
 
 FREQ  : 1047.370 1125.633 1191.991 1368.061 1390.425 1498.029 1535.303 1616.401
 DIP(X):    0.479    0.000   -0.247    0.000    0.064   -0.001   -0.192    0.000
 DIP(Y):    0.000    0.223    0.000   -0.057    0.000   -0.035    0.000   -0.273
 DIP(Z):   -0.018    0.000    0.253    0.001   -0.363    0.001    0.349    0.000
 DIP TOT    0.479    0.223    0.354    0.057    0.369    0.035    0.398    0.273
   1C (x) -0.0120   0.0026   0.0312  -0.0193   0.0062  -0.0134  -0.0083  -0.0272
   1C (y) -0.0179  -0.0166   0.0115  -0.0777   0.0697  -0.1076  -0.1266  -0.0087
   1C (z)  0.0312   0.0210  -0.0469   0.0092   0.0271  -0.0356  -0.0440   0.1899
   2C (x) -0.0121  -0.0026   0.0312   0.0192   0.0062   0.0134  -0.0084   0.0272
   2C (y)  0.0179  -0.0167  -0.0114  -0.0774  -0.0699  -0.1068   0.1275  -0.0085
   2C (z)  0.0312  -0.0211  -0.0469  -0.0093   0.0270   0.0353  -0.0440  -0.1900
   3C (x)  0.0032   0.0220  -0.0263  -0.0088   0.0055  -0.0185   0.0153  -0.0078
   3C (y)  0.0083  -0.0148   0.0702   0.0241  -0.0038   0.1248  -0.1260   0.0314
   3C (z) -0.0931  -0.0252   0.0342  -0.0204   0.0123  -0.0636   0.0401   0.0066
   4C (x)  0.0031  -0.0220  -0.0263   0.0088   0.0055   0.0186   0.0151   0.0078
   4C (y) -0.0083  -0.0149  -0.0702   0.0241   0.0037   0.1256   0.1250   0.0315
   4C (z) -0.0931   0.0252   0.0341   0.0204   0.0123   0.0639   0.0397  -0.0065
   5H (x)  0.0459   0.0122  -0.0286  -0.0387   0.0163  -0.0859  -0.0500   0.0226
   5H (y)  0.1377   0.3987   0.3919  -0.0545  -0.0547  -0.0364   0.0397  -0.1568
   5H (z)  0.2508   0.5416   0.3975   0.0381  -0.1194   0.0272   0.1313   0.0467
   6H (x)  0.0461  -0.0122  -0.0286   0.0386   0.0163   0.0856  -0.0506  -0.0227
   6H (y) -0.1377   0.3984  -0.3921  -0.0548   0.0545  -0.0368  -0.0392  -0.1569
   6H (z)  0.2509  -0.5413   0.3979  -0.0375  -0.1195  -0.0262   0.1316  -0.0465
   7H (x) -0.0048   0.0101  -0.0210   0.2589  -0.2763  -0.1363  -0.1105  -0.0722
   7H (y) -0.3972   0.0838   0.0969   0.3211  -0.3323  -0.1129  -0.0769  -0.0751
   7H (z)  0.1821  -0.0172  -0.0882   0.0728  -0.0411   0.0678   0.0489   0.0095
   8H (x) -0.0050  -0.0101  -0.0209  -0.2581  -0.2772   0.1353  -0.1113   0.0721
   8H (y)  0.3976   0.0837  -0.0971   0.3201   0.3333  -0.1120   0.0775  -0.0750
   8H (z)  0.1820   0.0171  -0.0881  -0.0727  -0.0413  -0.0676   0.0495  -0.0095
   9H (x)  0.0653   0.0221  -0.0085  -0.1248   0.1207   0.0620   0.0798   0.0467
   9H (y) -0.0485  -0.1066  -0.1440   0.3717  -0.3321  -0.0662  -0.0659  -0.0404
   9H (z)  0.3050  -0.0031  -0.1577   0.2686  -0.3071  -0.2231  -0.1317   0.0370
  10H (x)  0.0652  -0.0221  -0.0085   0.1244   0.1210  -0.0613   0.0802  -0.0466
  10H (y)  0.0481  -0.1065   0.1439   0.3708   0.3333  -0.0654   0.0661  -0.0404
  10H (z)  0.3051   0.0030  -0.1577  -0.2679  -0.3082   0.2219  -0.1330  -0.0371
 
 FREQ  : 3166.470 3167.597 3201.325 3202.503 3255.004 3263.498
 DIP(X):   -0.368    0.010    0.255   -0.012   -0.342    0.003
 DIP(Y):    0.009    0.273   -0.019   -0.525   -0.005   -0.808
 DIP(Z):    0.153   -0.007    1.079   -0.043    0.320   -0.001
 DIP TOT    0.399    0.273    1.109    0.527    0.468    0.808
   1C (x)  0.0009  -0.0001   0.0010  -0.0001   0.0161   0.0159
   1C (y) -0.0025   0.0026   0.0020   0.0001   0.0403   0.0432
   1C (z)  0.0017  -0.0015  -0.0021   0.0029  -0.0339  -0.0365
   2C (x)  0.0008   0.0000   0.0011   0.0000   0.0158  -0.0161
   2C (y)  0.0027   0.0024  -0.0021   0.0003  -0.0397   0.0438
   2C (z)  0.0018   0.0014  -0.0024  -0.0027  -0.0334   0.0369
   3C (x)  0.0586   0.0548   0.0001   0.0006   0.0039  -0.0042
   3C (y) -0.0059  -0.0057   0.0357   0.0332  -0.0031  -0.0009
   3C (z) -0.0256  -0.0256  -0.0268  -0.0236  -0.0002   0.0042
   4C (x)  0.0554  -0.0580  -0.0002  -0.0001   0.0040   0.0041
   4C (y)  0.0054  -0.0059  -0.0330   0.0360   0.0031  -0.0010
   4C (z) -0.0243   0.0272  -0.0247   0.0255  -0.0003  -0.0043
   5H (x)  0.0123  -0.0156  -0.0111  -0.0018  -0.1938  -0.1930
   5H (y)  0.0298  -0.0387  -0.0305  -0.0012  -0.5070  -0.4967
   5H (z) -0.0263   0.0334   0.0251  -0.0006   0.4099   0.4020
   6H (x)  0.0133   0.0149  -0.0114   0.0028  -0.1913   0.1955
   6H (y) -0.0322  -0.0370   0.0316  -0.0039   0.5004  -0.5033
   6H (z) -0.0284  -0.0319   0.0260  -0.0016   0.4045  -0.4073
   7H (x) -0.2114   0.2215  -0.3360   0.3656   0.0067  -0.0163
   7H (y)  0.1775  -0.1864   0.2357  -0.2565  -0.0025   0.0141
   7H (z)  0.2435  -0.2539   0.3519  -0.3818  -0.0088   0.0173
   8H (x) -0.2209  -0.2076  -0.3656  -0.3388   0.0070   0.0153
   8H (y) -0.1858  -0.1749  -0.2566  -0.2380   0.0028   0.0135
   8H (z)  0.2547   0.2381   0.3830   0.3540  -0.0091  -0.0163
   9H (x) -0.4707   0.5001   0.3370  -0.3661  -0.0514  -0.0347
   9H (y) -0.2501   0.2649   0.1579  -0.1720  -0.0275  -0.0205
   9H (z)  0.0528  -0.0572  -0.0564   0.0626   0.0063   0.0015
  10H (x) -0.5007  -0.4745   0.3628   0.3342  -0.0509   0.0368
  10H (y)  0.2658   0.2511  -0.1698  -0.1568   0.0272  -0.0215
  10H (z)  0.0564   0.0544  -0.0610  -0.0575   0.0063  -0.0018
 MOLECULAR WEIGHT:      54.091400 AMU
 MOMENTS OF INERTIA IN 10**(-40)GRAM-CM**2: 1.36696D+02 8.89613D+01 5.99948D+01
 MOMENTS OF INERTIA (CM-1):                 2.04789D-01 3.14674D-01 4.66604D-01
     SYSTEM IS A TRANSITION STATE
                    CALCULATED THERMODYNAMIC PROPERTIES    5
                    ASSUMING NO INTERNAL ROTATIONS.
 THERE ARE    23 GENUINE VIBRATIONS IN THIS SYSTEM
 TEMP. (K)  PARTITION FUNCTION    ENTHALPY    HEAT CAPACITY    ENTROPY
                                  CAL/MOL       CAL/K/MOL     CAL/K/MOL
   200 VIB.   0.1080D+01         119.28935       2.61812       0.74871
       ROT.   0.1675D+05         596.17800       2.98089      22.30985
       INT.   0.1809D+05         715.46735       5.59901      23.05857
       TRA.   0.2115D+27         993.63000       4.96815      35.90409
       TOT.                     1709.09735      10.56716      58.96265
   220 VIB.   0.1117D+01         179.72051       3.44024       1.03608
       ROT.   0.1933D+05         655.79580       2.98089      22.59396
       INT.   0.2158D+05         835.51631       6.42113      23.63004
       TRA.   0.2440D+27        1092.99300       4.96815      36.37760
       TOT.                     1928.50931      11.38928      60.00764
   240 VIB.   0.1164D+01         257.44382       4.34406       1.37365
       ROT.   0.2202D+05         715.41360       2.98089      22.85333
       INT.   0.2563D+05         972.85742       7.32495      24.22698
       TRA.   0.2780D+27        1192.35600       4.96815      36.80989
       TOT.                     2165.21342      12.29310      61.03687
   260 VIB.   0.1222D+01         353.89559       5.30980       1.75915
       ROT.   0.2483D+05         775.03140       2.98089      23.09193
       INT.   0.3034D+05        1128.92699       8.29069      24.85107
       TRA.   0.3135D+27        1291.71900       4.96815      37.20755
       TOT.                     2420.64599      13.25884      62.05863
   280 VIB.   0.1293D+01         470.12050       6.31831       2.18934
       ROT.   0.2775D+05         834.64920       2.98089      23.31284
       INT.   0.3588D+05        1304.76970       9.29920      25.50218
       TRA.   0.3503D+27        1391.08200       4.96815      37.57573
       TOT.                     2695.85170      14.26735      63.07791
   300 VIB.   0.1378D+01         606.79720       7.35227       2.66042
       ROT.   0.3078D+05         894.26700       2.98089      23.51850
       INT.   0.4243D+05        1501.06420      10.33316      26.17892
       TRA.   0.3885D+27        1490.44500       4.96815      37.91850
       TOT.                     2991.50920      15.30131      64.09742
   320 VIB.   0.1481D+01         764.28055       8.39669       3.16824
       ROT.   0.3391D+05         953.88480       2.98089      23.71088
       INT.   0.5021D+05        1718.16535      11.37758      26.87912
       TRA.   0.4280D+27        1589.80800       4.96815      38.23914
       TOT.                     3307.97335      16.34573      65.11826
   340 VIB.   0.1602D+01         942.65099       9.43912       3.70861
       ROT.   0.3714D+05        1013.50260       2.98089      23.89159
       INT.   0.5948D+05        1956.15359      12.42001      27.60020
       TRA.   0.4688D+27        1689.17100       4.96815      38.54033
       TOT.                     3645.32459      17.38816      66.14053
   360 VIB.   0.1744D+01        1141.76514      10.46960       4.27738
       ROT.   0.4046D+05        1073.12040       2.98089      24.06198
       INT.   0.7058D+05        2214.88554      13.45049      28.33936
       TRA.   0.5107D+27        1788.53400       4.96815      38.82430
       TOT.                     4003.41954      18.41864      67.16366
   380 VIB.   0.1912D+01        1361.30376      11.48046       4.87062
       ROT.   0.4388D+05        1132.73820       2.98089      24.22315
       INT.   0.8391D+05        2494.04196      14.46135      29.09377
       TRA.   0.5539D+27        1887.89700       4.96815      39.09291
       TOT.                     4381.93896      19.42950      68.18669
   400 VIB.   0.2109D+01        1600.81492      12.46607       5.48467
       ROT.   0.4739D+05        1192.35600       2.98089      24.37605
       INT.   0.9993D+05        2793.17092      15.44696      29.86072
       TRA.   0.5982D+27        1987.26000       4.96815      39.34775
       TOT.                     4780.43092      20.41511      69.20847

 AM1 RHF SINGLET BONDS T=AUTO LTRD GRAD INERTIAL OPTPRT
 Conrotary cyclization TS
 LTRD on TS, INERTIAL

     GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
     SCF FIELD WAS ACHIEVED

                              AM1 CALCULATION
                                                            VERSION 10.0.1

                                                       Sep-07-2011
 
          FINAL HEAT OF FORMATION   =        81.094347 kcal
                                    =       339.379843 kJ
          ELECTRONIC ENERGY         =     -1951.479431 eV
          CORE-CORE REPULSION       =      1360.156948 eV
          TOTAL ENERGY              =      -591.322483 eV
          GRADIENT NORM             =         0.064262 
          RMS GRADIENT NORM         =         0.013117 
          UNSTABLE MODE(S)          =         1 ( ACCURATE  )
          IONIZATION POTENTIAL      =         9.073024 eV
          HOMO-LUMO GAP             =         9.634583 eV
          MOLECULAR WEIGHT          =        54.091400 
          MOLECULAR POINT GROUP     = C2      0.100000
          NO. OF FILLED LEVELS      =        11 (OCC = 2)
          TOTAL NUMBER OF ORBITALS  =        22
          SCF CALCULATIONS          =        92
          COMPUTATION TIME          =         0.28     SECONDS

       FINAL GEOMETRY AND DERIVATIVES
   PARAMETER    ATOM     TYPE            VALUE       GRADIENT
      1          2 C     BOND            1.388703    -0.027627  kcal/angstrom
      2          3 C     BOND            1.427743    -0.001827  kcal/angstrom
      3          3 C     ANGLE         103.835148     0.005311  kcal/radian  
      4          4 C     BOND            1.427798     0.055507  kcal/angstrom
      5          4 C     ANGLE         103.830874    -0.002565  kcal/radian  
      6          4 C     DIHEDRAL      -18.665967    -0.001513  kcal/radian  
      7          5 H     BOND            1.088195    -0.001724  kcal/angstrom
      8          5 H     ANGLE         129.198998     0.003434  kcal/radian  
      9          5 H     DIHEDRAL      154.427160    -0.001229  kcal/radian  
     10          6 H     BOND            1.088201    -0.002054  kcal/angstrom
     11          6 H     ANGLE         129.193231    -0.001553  kcal/radian  
     12          6 H     DIHEDRAL      154.426969    -0.001831  kcal/radian  
     13          7 H     BOND            1.095944    -0.000250  kcal/angstrom
     14          7 H     ANGLE         121.105226     0.001370  kcal/radian  
     15          7 H     DIHEDRAL      136.759663     0.000019  kcal/radian  
     16          8 H     BOND            1.095942     0.000733  kcal/angstrom
     17          8 H     ANGLE         121.109065     0.001132  kcal/radian  
     18          8 H     DIHEDRAL      136.769416     0.005046  kcal/radian  
     19          9 H     BOND            1.098245     0.003553  kcal/angstrom
     20          9 H     ANGLE         120.319526     0.011854  kcal/radian  
     21          9 H     DIHEDRAL      -65.093018    -0.002584  kcal/radian  
     22         10 H     BOND            1.098254     0.003560  kcal/angstrom
     23         10 H     ANGLE         120.311875    -0.003591  kcal/radian  
     24         10 H     DIHEDRAL      -65.090112    -0.001997  kcal/radian  
 
    ATOM    CHEMICAL   BOND LENGTH    BOND ANGLE    TWIST ANGLE
   NUMBER   SYMBOL     (ANGSTROMS)     (DEGREES)     (DEGREES)
    (I)                   NA:I          NB:NA:I      NC:NB:NA:I     NA    NB    NC
      1     C 
      2     C          1.38870 *                                     1
      3     C          1.42774 *      103.83515 *                    2     1
      4     C          1.42780 *      103.83087 *   -18.66597 *      1     2     3
      5     H          1.08819 *      129.19900 *   154.42716 *      1     2     3
      6     H          1.08820 *      129.19323 *   154.42697 *      2     1     4
      7     H          1.09594 *      121.10523 *   136.75966 *      4     1     2
      8     H          1.09594 *      121.10907 *   136.76942 *      3     2     1
      9     H          1.09824 *      120.31953 *   -65.09302 *      4     1     2
     10     H          1.09825 *      120.31188 *   -65.09011 *      3     2     1

   MOLECULAR POINT GROUP            SYMMETRY CRITERIA
            C2                          0.10000000

          RHF EIGENVALUES
    -37.23621    -27.67107    -24.67975    -19.24721    -16.24071    -14.91917
    -14.37767    -12.74003    -12.64659     -9.47216     -9.07302      0.56156
      1.21769      4.23796      4.48563      4.57493      4.62482      4.94560
      4.96850      5.29256      5.38627      6.04972

          NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
      ATOM            CHARGE        ATOM ELECTRON DENSITY
       1 C           -0.1709          4.1709
       2 C           -0.1709          4.1709
       3 C           -0.1858          4.1858
       4 C           -0.1858          4.1858
       5 H            0.1382          0.8618
       6 H            0.1382          0.8618
       7 H            0.0989          0.9011
       8 H            0.0989          0.9011
       9 H            0.1195          0.8805
      10 H            0.1195          0.8805

 DIPOLE (DEBYE)   X         Y         Z       TOTAL
 POINT-CHG.     0.000     0.368     0.060     0.373
 HYBRID         0.000     0.073     0.012     0.073
 SUM            0.000     0.440     0.072     0.446


          CARTESIAN COORDINATES
      ATOM            X               Y               Z
       1 C        0.00000000      0.00000000      0.00000000
       2 C        1.38870260      0.00000000      0.00000000
       3 C        1.73011768      1.38632136      0.00000000
       4 C       -0.34132481      1.31347633      0.44371780
       5 H       -0.68775615     -0.76069023     -0.36401843
       6 H        2.07637820     -0.83725619      0.10142387
       7 H       -1.14044227      1.88524034     -0.04165879
       8 H        2.52935711      1.77264724      0.64269589
       9 H       -0.08617881      1.63873047      1.46119079
      10 H        1.47491381      2.02002943     -0.85991125


          ATOMIC ORBITAL ELECTRON POPULATIONS
      1.23313      0.94831      0.95832      1.03113      1.23312      0.94831
      0.95559      1.03385      1.27054      0.96071      0.94438      1.01015
      1.27055      0.96069      0.94388      1.01065      0.86175      0.86177
      0.90112      0.90110      0.88048      0.88048

                    BOND ORDERS AND VALENCIES

           |        1 C 
       1 C |     3.925940
 
           |        1 C        2 C 
       2 C |     1.582483   3.925949
 
           |        1 C        2 C        3 C 
       3 C |     0.007699   1.336573   3.915890
 
           |        1 C        2 C        3 C        4 C 
       4 C |     1.336560   0.007698   0.642961   3.915884
 
           |        1 C        2 C        3 C        4 C        5 H 
       5 H |     0.941906   0.009240   0.015938   0.009510   0.980888
 
           |        1 C        2 C        3 C        4 C        5 H        6 H 
       6 H |     0.009238   0.941908   0.009510   0.015941   0.000151   0.980891
 
           |        1 C        2 C        3 C        4 C        5 H        6 H 
       7 H |     0.008221   0.011551   0.001859   0.957692   0.000018   0.001018
           |        7 H 
           |     0.990222
 
           |        1 C        2 C        3 C        4 C        5 H        6 H 
       8 H |     0.011552   0.008221   0.957687   0.001860   0.001018   0.000018
           |        7 H        8 H 
           |     0.000056   0.990219
 
           |        1 C        2 C        3 C        4 C        5 H        6 H 
       9 H |     0.007986   0.020291   0.000196   0.943467   0.003098   0.000009
           |        7 H        8 H        9 H 
           |     0.009432   0.000376   0.985714
 
           |        1 C        2 C        3 C        4 C        5 H        6 H 
      10 H |     0.020295   0.007984   0.943466   0.000196   0.000009   0.003098
           |        7 H        8 H        9 H       10 H 
           |     0.000376   0.009432   0.000859   0.985716
 
 
     ELAPSED WALL CLOCK TIME :      0.30 SECONDS
     FULL COMPUTATION TIME :      0.30 SECONDS
	

1

Information on the set-up and initial stages of the LTRD procedure are listed in this section.

2

Frequencies are reported just as in a FORCE calculation. We note that there is one and only one negative frequency, which indicates that this geometry is a transition state.

3

The keyword INERTIAL causes an additional display of frequencies and normal modes but this time in the inertial frame. The Cartesian coordinates representing the inertial frame are displayed here.

4

The normal mode components in the inertial frame are listed.

5

Thermodynamic properties are listed here. By default, these properties are calculated at every 20 K in the range 200-400 K. THERMO(nnn,mmm,ooo) can be used to adjust this.