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MOPAC 6.06 is included in the binary
[molby/Molby.git]
/
mopac606_nbo
/
test
/
test04.inp
1
gnorm=0 AIGIN
2
Ethane, showing use of Gaussian Z-matrix input (AIGIN is necessary in this run)
3
Check that heat of formation is -19.7220
4
C
5
C 1 r21
6
H 2 r32 1 a321
7
H 2 r32 1 a321 3 120 0
8
H 2 r32 1 a321 3 240 0
9
H 1 r32 2 a321 3 d6321 0
10
H 1 r32 2 a321 3 -d6321 0
11
H 1 r32 2 a321 3 180 0
12
13
r21 1.5
14
r32 1.0
15
a321 109.0
16
d6321 60.0
17