Subject: CCL: bond length problems

From: Jinsong Zhao <zh_jinsong(at)yahoo.com.cn>
Date: Fri, 5 Dec 2003 22:06:28 +0800 (CST)

Dear all,

The following is a MOPAC input file. This molecule have 29 bonds,
however, in this input file, there are 27 bonds. Why? How could I get
the other two bond length?

Thank you very much for any comments and suggestions.

Best wishes,

Jinsong

1SCF MMOK GEO-OK PM3

  C    0.000000  0    0.000000  0    0.000000  0    0   0   0
  C    1.406876  1    0.000000  0    0.000000  0    1   0   0
  C    1.405594  1  119.774185  1    0.000000  0    2   1   0
  C    1.407272  1  120.328476  1    0.000000  1    3   2   1
  C    1.410172  1  119.830139  1    0.000000  1    4   3   2
  C    1.405472  1  120.251541  1    0.000000  1    1   2   3
  S    1.768463  1  120.276016  1  182.026047  1    5   4   3
  O    1.531235  1  109.192093  1  139.154877  1    7   5   4
  O    1.529861  1  110.722061  1   14.208542  1    7   5   4
  C    1.818893  1  106.368225  1  256.936493  1    7   5   4
  C    1.513687  1  111.811386  1   61.586670  1   10   7   5
  O    1.228638  1  125.018021  1  273.977646  1   11  10   7
  O    1.353775  1  113.909622  1   94.768494  1   11  10   7
  C    1.407578  1  125.199875  1  185.026520  1   13  11  10
  C    1.547882  1  117.712677  1  207.225830  1   10   7   5
  C    1.545242  1  119.770691  1  274.953323  1   10   7   5
  H    1.090408  1  120.074936  1  179.999634  1    1   2   3
  H    1.090805  1  120.073196  1  179.999634  1    2   1   6
  H    1.090515  1  120.099411  1  180.000366  1    3   2   1
  H    1.091629  1  118.478531  1  180.000366  1    4   3   2
  H    1.091141  1  118.578200  1  179.451462  1    6   1   2
  H    1.115540  1  106.284302  1  177.258804  1   14  13  11
  H    1.115356  1  112.264267  1   58.596680  1   14  13  11
  H    1.115967  1  112.007233  1  295.757324  1   14  13  11
  H    1.097015  1  119.490936  1  359.452713  1   15  10   7
  H    1.097336  1  118.718079  1  219.862442  1   15  10   7
  H    1.097580  1  118.394608  1  143.255173  1   16  10   7
  H    1.096558  1  119.737473  1    3.705139  1   16  10   7

=====
(Mr.) Jinsong Zhao
Ph.D. Candidate
School of the Environment
Nanjing University
No.22 Hankou Road, Najing 210093
P.R. China
E-mail: zh_jinsong(at)yahoo.com.cn

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