NORMAL TERMINATION
NORMAL TERMINATION
NORMAL TERMINATION
Outer rotational iteration: 0
optimize time: 1.82641s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
NORMAL TERMINATION
Outer rotational iteration: 1
optimize time: 4.0798s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
 Inner rotational iteration: 12
NORMAL TERMINATION
Outer rotational iteration: 2
optimize time: 7.16107s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
NORMAL TERMINATION
Outer rotational iteration: 3
optimize time: 14.9649s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
 Inner rotational iteration: 12
NORMAL TERMINATION
Outer rotational iteration: 4
optimize time: 27.1286s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
 Inner rotational iteration: 12
NORMAL TERMINATION
Outer rotational iteration: 5
Rotated the initial dimer in 6 outer iterations (total number of image evaluations: 7).
WARNING: Maximum number of iterations 5 was reached during the initial rotations.
Outer relaxation iteration: 0
optimize time: 25.8186s
Started relaxation phase from the initial location.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
Stopped relaxation phase: converged after 6 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 1
optimize time: 14.108s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
Stopped relaxation phase: converged after 9 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 2
optimize time: 4.70312s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 3
optimize time: 10.7642s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
Stopped relaxation phase: converged after 16 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 4
optimize time: 9.32114s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
Stopped relaxation phase: converged after 12 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 5
optimize time: 20.9411s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 6
optimize time: 4.19196s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 65
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 66
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 67
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 68
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 69
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 70
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 71
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 72
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 73
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 74
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 75
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 76
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 77
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 78
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 79
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 80
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 81
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 82
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 83
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 84
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 85
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
Stopped the relaxation phase after 86 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 7
optimize time: 25.6481s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
Stopped relaxation phase: converged after 2 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 8
optimize time: 19.3018s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
Stopped relaxation phase: converged after 22 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 9
optimize time: 14.9299s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
Stopped relaxation phase: converged after 26 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 10
optimize time: 27.8925s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 65
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 66
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 67
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 68
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 69
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 70
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 71
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 72
Stopped relaxation phase: converged after 73 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 11
optimize time: 67.5999s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
Stopped relaxation phase: converged after 24 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 12
optimize time: 14.5845s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
Stopped relaxation phase: converged after 30 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 13
optimize time: 16.6675s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
Stopped relaxation phase: converged after 54 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 14
optimize time: 89.8976s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
Stopped relaxation phase: converged after 11 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 15
optimize time: 21.0833s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
Stopped relaxation phase: converged after 16 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 16
optimize time: 22.9092s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
Stopped relaxation phase: converged after 36 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 17
optimize time: 121.319s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
Stopped relaxation phase: converged after 11 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 18
optimize time: 26.1943s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
Stopped relaxation phase: converged after 34 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 19
optimize time: 29.2074s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
Stopped relaxation phase: converged after 12 inner iterations.
NORMAL TERMINATION
Final convergence obtained after 20 relaxation phases (total number of image evaluations: 27).
Elapsed time: 4768.36s

14.2456 11.0488 10.1507 11.8112 10.8422 11.0022 14.8449 12.1317 10.5768 10.8767 11.8189 10.8398 12.7446 10.8482 12.0792 14.9045 12.5765 11.8879 10.168 11.788 10.0162 10.8272 12.6702 11.5157 12.6374 11.5803 12.8712 14.8827 11.8532 12.697 13.3637 9.97792 12.2604 15.2811 13.5703 12.1179 11.8899 10.04 10.2742 15.3726 12.7168 9.8072


-8.68413


0.00121517 0.00192781 0.00150678 0.00228756 0.000544853 -0.00283392 0.00158716 -0.000271467 0.00424059 0.00200603 -0.00422791 -0.00349699 -0.000770467 0.00142284 -0.000138752 -0.0031483 0.00180338 0.00376638 0.00123029 -0.00350457 -0.00657383 0.00213684 -0.000440307 -0.00603673 -0.00466123 -0.00237457 -0.000890862 -0.00457 0.00318229 0.000828698 0.000854548 0.000491328 0.00379442 -0.00185251 0.00344354 0.00192291 0.00192746 -0.00395351 -0.00130416 0.00175744 0.00195628 0.00521546

NORMAL TERMINATION
eOn Client
VERSION: rUnversioned directory
BUILD DATE: Sun Feb 28 00:04:12 CET 2021

Hostname: int1.bullx
OS: Linux
Arch: x86_64
PID: 27415
DIR: /scratch/nodespecific/int1/rgoswami/myRuns/op2_b3lypdz/noPrune

Loading parameter file config.ini
* [Main] job: saddle_search
* [Main] temperature: 300
* [Main] random_seed: 706253457
* [Potential] potential: ams
* [AMS] engine: ADF
* [AMS] xc: B3LYP
* [Optimizer] converged_force: 0.01
* [Optimizer] max_iterations: 1000
* [GPR Dimer] finite_angle: 0.05
* [GPR Dimer] converged_angle: 0.0873
* [GPR Dimer] relaxation_converged_angle: 0.01
* [GPR Dimer] max_initial_rotation_iterations: 6
* [GPR Dimer] max_relaxation_rotation_iterations: 10
* [GPR Dimer] divisor_t_dimer: 10
* [GPR Dimer] max_outer_iterations: 300
* [GPR Dimer] max_inner_iterations: 1000
* [GPR Dimer] max_midpoint_displacement: 0.5
* [GPR Dimer] rotation_opt_method: "lbfgs"
* [GPR Dimer] translation_opt_method: "lbfgs"
* [GPR Dimer] active_radius: 20.0
* [GPR Dimer] dimer_separation: 0.01
* [GPR Dimer] convex_region_step_size: 0.1
* [GPR Dimer] max_step_size: 0.1
* [GPR Dimer] force_threshold: 0.01
* [GPR Dimer] ratio_at_limit: 0.666666666667
* [GPR Dimer] nogp_initial_rotations: true
* [GPR Dimer] has_many_iterations: true
* [GPR Dimer] hyperparameter_opt_method: "scg"
* [GPR Dimer] gpr_variance: 1e-7
* [GPR Dimer] gpr_jitter_variance: 0
* [GPR Dimer] gpr_noise_variance: 1e-5
* [GPR Dimer] prior_mean: 0.0
* [GPR Dimer] prior_variance: 1.0
* [GPR Dimer] prior_degrees_of_freedom: 66
* [GPR Dimer] opt_max_iterations: 400
* [GPR Dimer] opt_tol_sol: 0.01
* [GPR Dimer] opt_lambda_limit: 1e17
* [GPR Dimer] opt_lambda_init: 100
* [GPR Dimer] report_level: 0
* [GPR Dimer] debug_level: 0
* [GPR Dimer] debug_output_directory: output
* [GPR Dimer] debug_position_basename: position
* [GPR Dimer] debug_energy_basename: energy
* [GPR Dimer] debug_gradient_basename: gradient
* [GPR Dimer] debug_midpoint_offset: 3.
* [GPR Dimer] debug_y_step: 0.1
* [GPR Dimer] debug_z_step: 0.1
* [GPR Dimer] use_dropout: false
* [GPR Dimer] start_dropout_at: 100000
* [GPR Dimer] ndropout_vals: 4
* [GPR Dimer] dropout_threshold: 0.5
* [Saddle Search] min_mode_method: gprdimer
* [Saddle Search] displace_magnitude: 0.01 # Actually from the displacement.con DO NOT CHANGE
* [Saddle Search] displace_radius: 3.3
* [Saddle Search] max_energy: 10.0
Saddle point search started from reactant with energy -83.600938 eV.
================= Using the GP Dimer Library =================
Current Max is 19.0587
Current Max is 5.71161
Current Max is 5.75692
Current Max is 2.10355
Current Max is 1.04621
Current Max is 1.24725
Current Max is 0.786116
Current Max is 3.63638
Current Max is 0.256334
Current Max is 0.25148
Current Max is 0.261946
Current Max is 0.419239
Current Max is 0.275097
Current Max is 0.247562
Current Max is 0.42118
Current Max is 0.178037
Current Max is 0.12639
Current Max is 0.103243
Current Max is 0.0287576
Current Max is 0.0134857
[Saddle Search] Final status: Success
timing information:
real   5050.900 seconds
user    691.944 seconds
sys       4.537 seconds
