File: ch4.bs

package info (click to toggle)
xbs 0-6
  • links: PTS
  • area: main
  • in suites: woody
  • size: 444 kB
  • ctags: 333
  • sloc: ansic: 2,754; csh: 55; makefile: 54; perl: 15
file content (23 lines) | stat: -rw-r--r-- 695 bytes parent folder | download | duplicates (9) 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
 
* Saved Tue Nov 14 13:45:05 1995 from ../xbs-bw/ch4.bs

atom      C       0.000      0.000      0.000 
atom      H       1.155      1.155      1.155 
atom      H      -1.155     -1.155      1.155 
atom      H       1.155     -1.155     -1.155 
atom      H      -1.155      1.155     -1.155 

spec      C      1.000   0.7
spec      H      0.700   1.00 

bonds     C     C    0.000    4.000    0.109   1.00 
bonds     C     H    0.000    3.400    0.109   1.00 
bonds     H     H    0.000    2.800    0.109   1.00 

tmat  1.000  0.000  0.000  0.000  1.000  0.000  0.000  0.000  1.000
dist    12.000
inc      5.000
scale   20.000
rfac 1.00
bfac 1.00
pos    0.000    0.000
switches 1 0 1 0 0 1 1 0 0