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Fix double are unsafe

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This commit is contained in:
Mickaël Véril 2020-03-19 16:26:51 +01:00
parent 78aea33f81
commit 9d3c413239
33 changed files with 51 additions and 51 deletions
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2
static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false

2
static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.74 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.50 _ _ false

2
static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.55 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.67 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.87 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.73 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_CC3_6-31+G(d).dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.72 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false

2
static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.55 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false
1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true
1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false
1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat
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@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false
1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false
1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ false
1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 7.26 _ _ true
1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false

2
static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat
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@ -10,6 +10,6 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.67 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.67 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.79 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.76 _ _ false

2
static/data/abs/glyoxal_CCSDT_6-31+G(d).dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.83 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.74 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false

2
static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.56 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.69 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_FCI_6-31+G(d).dat
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@ -10,5 +10,5 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.93 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.54 _ _ false

2
static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.64 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.84 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false

2
static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false
1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.24 88.3 _ false
1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ false
1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.61 0.5 _ true
1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.57 83.9 _ false
1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.71 91.7 0.095 false
1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 97.6 _ false

2
static/data/abs/glyoxal_TBE_CBS.dat
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@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false
1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 88.3 _ false
1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ false
1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ true
1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 83.9 _ false
1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.78 91.7 0.095 false
1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.50 97.6 _ false

6
static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat
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@ -10,12 +10,12 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false
@ -25,5 +25,5 @@
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false

6
static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat
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@ -10,12 +10,12 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false
@ -25,5 +25,5 @@
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false

6
static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat
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@ -10,12 +10,12 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.68 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.19 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.19 _ _ true
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.60 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.60 _ _ true
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false
@ -25,5 +25,5 @@
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.34 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.34 _ _ true
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.43 _ _ false

6
static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat
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@ -10,12 +10,12 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.67 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.91 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.23 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false
@ -25,5 +25,5 @@
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false

6
static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat
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@ -10,12 +10,12 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.67 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.17 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.17 _ _ true
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.50 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.58 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.58 _ _ true
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.91 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false
@ -25,5 +25,5 @@
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.32 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.32 _ _ true
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false

6
static/data/abs/tetrazine_CC3_6-31+G(d).dat
View File

@ -10,12 +10,12 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false
@ -25,5 +25,5 @@
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false

6
static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat
View File

@ -10,12 +10,12 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false
@ -25,5 +25,5 @@
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false

6
static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat
View File

@ -10,12 +10,12 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false
1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ false
1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false
1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false
1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ false
1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true
1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false
1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false
1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false
@ -25,5 +25,5 @@
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ false
1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true
1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false

2
static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.52 _ _ false
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ false
1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ true
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false

2
static/data/abs/tetrazine_CCSDT_6-31+G(d).dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.54 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.02 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.26 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.52 _ _ false

2
static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.50 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.70 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.98 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.25 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false

2
static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat
View File

@ -10,7 +10,7 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.47 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ true
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.93 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false

6
static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat
View File

@ -10,12 +10,12 @@
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ false
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ true
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.63 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.62 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ true
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.73 _ _ false
@ -25,5 +25,5 @@
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ false
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ true
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.56 _ _ false

2
static/data/abs/tetrazine_exp.dat
View File

@ -12,6 +12,6 @@
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.6 _ _ false
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.5 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.92 _ _ false
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.92 _ _ true
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.7 _ _ false
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 2.90 _ _ false