You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
35 lines
738 B
35 lines
738 B
2 years ago
|
#
|
||
|
# Number of atoms
|
||
|
#
|
||
|
5
|
||
|
#
|
||
|
# The current total energy in Eh
|
||
|
#
|
||
|
-4.175218519960
|
||
|
#
|
||
|
# The current gradient in Eh/bohr
|
||
|
#
|
||
|
-0.000001468287
|
||
|
-0.000001452748
|
||
|
-0.000001409928
|
||
|
0.000099625376
|
||
|
0.000000596936
|
||
|
0.000000170656
|
||
|
-0.000032985992
|
||
|
-0.000054178347
|
||
|
0.000076588754
|
||
|
-0.000032654559
|
||
|
-0.000038682622
|
||
|
-0.000084843552
|
||
|
-0.000032516537
|
||
|
0.000093716782
|
||
|
0.000009494069
|
||
|
#
|
||
|
# The atomic numbers and current coordinates in Bohr
|
||
|
#
|
||
|
6 1.9696099 -0.1033438 -0.1365649
|
||
|
1 4.0145972 -0.1033340 -0.1365671
|
||
|
1 1.2879566 -1.2234273 1.4327440
|
||
|
1 1.2879485 -0.9023595 -1.8912376
|
||
|
1 1.2879498 1.8157567 0.0488109
|