File: dvb_gopt.gjf

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cclib-data 1.6.2-2
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%chk=PhCCCC.chk
%mem=400MB
%nproc=1
#p b3lyp/sto-3g opt
 
Title Card Required
 
0 1
 C
 C                  1              B1
 C                  2              B2    1              A1
 C                  3              B3    2              A2    1              D1
 C                  4              B4    3              A3    2              D2
 H                  2              B5    1              A4    5              D3
 H                  3              B6    2              A5    1              D4
 H                  5              B7    4              A6    3              D5
 C                  4              B8    3              A7    2              D6
 C                  9              B9    4              A8    3              D7
 H                 10             B10    9              A9    4              D8
 H                  9             B11    4             A10    3              D9
 H                 10             B12    9             A11    4             D10
 C                  1             B13    2             A12    3             D11
 H                 14             B14    1             A13    2             D12
 C                 14             B15    1             A14    2             D13
 H                 16             B16   14             A15    1             D14
 H                 16             B17   14             A16    1             D15
 C                  5             B18    4             A17    3             D16
 H                 19             B19    5             A18    4             D17

   B1             1.39155762
   B2             1.38920112
   B3             1.36617670
   B4             1.39155762
   B5             1.09491754
   B6             1.09598547
   B7             1.09491754
   B8             1.48585283
   B9             1.34292581
   B10            1.10354826
   B11            1.09829801
   B12            1.07000000
   B13            1.48585283
   B14            1.09829801
   B15            1.34292581
   B16            1.10354826
   B17            1.07000000
   B18            1.38920112
   B19            1.09598547
   A1           120.26061806
   A2           119.60307576
   A3           120.13630618
   A4           119.89927090
   A5           119.94428410
   A6           119.89927090
   A7           119.97332138
   A8           123.60169362
   A9           119.56877435
   A10          115.51294680
   A11          122.34164357
   A12          119.89037245
   A13          115.51294680
   A14          123.60169362
   A15          119.56877435
   A16          122.34164357
   A17          120.26061806
   A18          119.94428410
   D1             0.00000000
   D2             0.00000000
   D3           180.00000000
   D4           180.00000000
   D5           180.00000000
   D6           180.00000000
   D7           180.00000000
   D8             0.00000000
   D9             0.00000000
   D10          180.00000000
   D11          180.00000000
   D12          180.00000000
   D13            0.00000000
   D14            0.00000000
   D15          180.00000000
   D16            0.00000000
   D17          180.00000000

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