File: me2sr.mop

package info (click to toggle)
mopac 22.0.6%2Bdfsg-1
  • links: PTS, VCS
  • area: main
  • in suites: bookworm
  • size: 102,028 kB
  • sloc: f90: 161,334; python: 192; sh: 173; makefile: 5
file content (20 lines) | stat: -rw-r--r-- 812 bytes parent folder | download | duplicates (3)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
*
*    -6.224
*
 SYMMETRY PM7
Dimethyl thioether
 <C-S> <C-S-C> < > <H-C-S> < > <H'-C-S> GR=CHKL1976
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     1.80200000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.80200000 +0   98.9000000 +1    0.0000000 +0     2     1     0
  H     1.09911730 +1  106.6000000 +1  180.0000000 +0     1     2     3
  H     1.09911730 +0  107.5638110 +0  180.0000000 +0     3     2     1
  H     1.09749791 +1  106.6000000 +0   62.0320940 +1     1     2     3
  H     1.09073842 +1  114.1849118 +1  -59.7859284 +1     1     2     3
  H     1.09537696 +1  112.5794591 +1   61.3819337 +1     3     2     1
  H     1.09529453 +1  112.6196628 +1  -61.3870680 +1     3     2     1
 
   2  1    3
   4  1    5
   4  2    6