File: test_ef_.dat

package info (click to toggle)
mopac7 1.15-7
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 3,752 kB
  • sloc: fortran: 35,321; sh: 9,039; ansic: 428; makefile: 82
file content (9 lines) | stat: -rw-r--r-- 284 bytes parent folder | download | duplicates (6) 
1
2
3
4
5
6
7
8
9
 
      Geo-ok xyz NOINTER  ef          
Test of optimizing all cartesian coordinates
 Heat should be -56.993
   H    0.0  1    0.0  1    0.0  1
   C    1.1  1    0.0  1    0.0  1
   F    1.6  1    1.2  1    0.0  1
  Cl    1.6  1   -0.8  1   -1.4  1
  Br    1.6  1   -1.0  1    1.5  1