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Sophie

distrib > Mandriva > 2010.0 > i586 > media > contrib-release > by-pkgid > b7d1325375ba2350d227462e0e96a91c > files > 15

mopac7-1.14-2mdv2010.0.i586.rpm

  FORCE
      TEST FOR FORCE CALCULATION
  ROOTS SHOULD BE WITHIN ONE CM**(-1) OF 1210, 1215, 1490, 2114, 3256, 3302.
   H    0.000000  0    0.000000  0    0.000000  0    0    0    0      -0.0009
   C    1.106143  1    0.000000  0    0.000000  0    1    0    0       0.2920
   H    1.106078  1  113.047446  1    0.000000  0    2    1    0      -0.0008
   O    1.216552  1  123.459523  1  180.002569  1    2    1    3      -0.2903
   0    0.000000  0    0.000000  0    0.000000  0    0    0    0
    T=3   FORCE NOINTER NOXYZ SYMMETRY                   
   FORCE CALCULATION OF FORMALDEHYDE
   HIGHEST FREQUENCY SHOULD BE 3303 CM(-1)
   XX    0.000000  0    0.000000  0    0.000000  0   0  0  0
    H    1.000000  0    0.000000  0    0.000000  0   1  0  0      -0.0010
    C    1.106004  1  180.000000  0    0.000000  0   2  1  0       0.2922
    H    1.106004  0  112.940520  1  180.000000  0   3  2  1      -0.0010
    O    1.216533  1  123.529882  1  180.000000  0   3  2  4      -0.2902
   XX    0.970000  1  118.281126  1  180.000000  0   3  2  4
    0    0.000000  0    0.000000  0    0.000000  0   0  0  0
    3,   1,   4,
 
  t=1h   RESTART FORCE NOINTER NOXYZ SYMMETRY                   
   FORCE CALCULATION OF FORMALDEHYDE
   HIGHEST FREQUENCY SHOULD BE 3303 CM(-1)
   XX    0.000000  0    0.000000  0    0.000000  0   0  0  0
    H    1.000000  0    0.000000  0    0.000000  0   1  0  0      -0.0010
    C    1.106004  1  180.000000  0    0.000000  0   2  1  0       0.2922
    H    1.106004  0  112.940520  1  180.000000  0   3  2  1      -0.0010
    O    1.216533  1  123.529882  1  180.000000  0   3  2  4      -0.2902
   XX    0.970000  1  118.281126  1  180.000000  0   3  2  4
    0    0.000000  0    0.000000  0    0.000000  0   0  0  0
    3,   1,   4,
 
    FORCE          ISOTOPE thermo(298,298) rot=5
   FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
  HIGHEST FREQUENCY SHOULD BE 3450 +/- 1.0 CM(-1)
    C    0.000000  0    0.000000  0    0.000000  0   0  0  0
    C    1.479146  1    0.000000  0    0.000000  0   1  0  0
    H    1.109475  1  111.328433  1    0.000000  0   2  1  0
    H    1.109470  1  111.753160  1  120.288410  1   2  1  3
    H    1.109843  1  110.103163  1  240.205278  1   2  1  3
    H    1.082055  1  121.214083  1   38.110989  1   1  2  3
    H    1.081797  1  121.521232  1  217.450268  1   1  2  3
    0    0.000000  0    0.000000  0    0.000000  0   0  0  0
   T=40    FORCE          
   FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
  HIGHEST FREQUENCY SHOULD BE 3450 +/- 1.0 CM(-1)
    C    0.000000  0    0.000000  0    0.000000  0   0  0  0
    C    1.479146  1    0.000000  0    0.000000  0   1  0  0
    H    1.109475  1  111.328433  1    0.000000  0   2  1  0
    H    1.109470  1  111.753160  1  120.288410  1   2  1  3
    H    1.109843  1  110.103163  1  240.205278  1   2  1  3
    H    1.082055  1  121.214083  1   38.110989  1   1  2  3
    H    1.081797  1  121.521232  1  217.450268  1   1  2  3
    0    0.000000  0    0.000000  0    0.000000  0   0  0  0
   t=1d  RESTART FORCE          
   FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
  HIGHEST FREQUENCY SHOULD BE 3450 +/-1.0 CM(-1)
    C    0.000000  0    0.000000  0    0.000000  0   0  0  0
    C    1.479146  1    0.000000  0    0.000000  0   1  0  0
    H    1.109475  1  111.328433  1    0.000000  0   2  1  0
    H    1.109470  1  111.753160  1  120.288410  1   2  1  3
    H    1.109843  1  110.103163  1  240.205278  1   2  1  3
    H    1.082055  1  121.214083  1   38.110989  1   1  2  3
    H    1.081797  1  121.521232  1  217.450268  1   1  2  3
    0    0.000000  0    0.000000  0    0.000000  0   0  0  0