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Retranslate the Gaussian'94 format from the ACES format #2

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Retranslate the Gaussian'94 format from the ACES format #2

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166 changes: 82 additions & 84 deletions ANO-VT-XZ/ANO-VT-DZ/gaussian/AL_ANO-VT-DZ_gaussian.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,88 +3,86 @@
! Please cite:
! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275
! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989
!
****
AL 0
S 12 1.00
64150.4067550 0.0001142
9617.0609780 0.0008806
2189.0138800 0.0046188
620.5039340 0.0184815
202.7012850 0.0608511
73.1504640 0.1446709
28.5501810 0.2397930
11.7700750 0.1033914
3.3000210 -0.4793863
1.1730070 -0.6216943
0.1752010 0.4361879
0.0647300 0.3623566
S 12 1.00
64150.4067550 0.0001567
9617.0609780 0.0012123
2189.0138800 0.0063042
620.5039340 0.0252836
202.7012850 0.0806825
73.1504640 0.1861892
28.5501810 0.2640464
11.7700750 0.1175635
3.3000210 -0.2280499
1.1730070 -0.1509908
0.1752010 -0.4419751
0.0647300 -0.3262661
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9617.0609780 0.0018006
2189.0138800 0.0092912
620.5039340 0.0373057
202.7012850 0.1155147
73.1504640 0.2575869
28.5501810 0.3001050
11.7700750 0.1388408
3.3000210 0.2060814
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0.1752010 0.1198746
0.0647300 0.0802958
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64150.4067550 0.0000021
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620.5039340 0.0000923
202.7012850 0.0016382
73.1504640 -0.0016535
28.5501810 0.0096008
11.7700750 -0.0205224
3.3000210 0.1110691
1.1730070 -0.0058604
0.1752010 -1.4039314
0.0647300 1.8267540
P 8 1.00
258.8016410 0.0040989
60.8903860 0.0309026
19.1401210 0.1301499
6.8810440 0.3231789
2.5740160 0.4579227
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0.2099010 -0.0039195
0.0598600 -0.0283352
P 8 1.00
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19.1401210 0.0053228
6.8810440 0.0157433
2.5740160 0.0066356
0.9572060 0.0347922
0.2099010 0.5085519
0.0598600 0.5818014
P 8 1.00
258.8016410 0.0002437
60.8903860 0.0007369
19.1401210 0.0092148
6.8810440 0.0053711
2.5740160 0.0759994
0.9572060 -0.0446140
0.2099010 -1.2181064
0.0598600 1.0663146
D 1 1.00
0.1890010 1.0000000
AL 0
S 12 1.0
64150.406755 0.0001142
9617.060978 0.0008806
2189.013880 0.0046188
620.503934 0.0184815
202.701285 0.0608511
73.150464 0.1446709
28.550181 0.2397930
11.770075 0.1033914
3.300021 -0.4793863
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0.175201 0.4361879
0.064730 0.3623566
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64150.406755 0.0001567
9617.060978 0.0012123
2189.013880 0.0063042
620.503934 0.0252836
202.701285 0.0806825
73.150464 0.1861892
28.550181 0.2640464
11.770075 0.1175635
3.300021 -0.2280499
1.173007 -0.1509908
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64150.406755 0.0002319
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620.503934 0.0373057
202.701285 0.1155147
73.150464 0.2575869
28.550181 0.3001050
11.770075 0.1388408
3.300021 0.2060814
1.173007 0.1832693
0.175201 0.1198746
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S 12 1.0
64150.406755 0.0000021
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73.150464 -0.0016535
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3.300021 0.1110691
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0.064730 1.8267540
P 8 1.0
258.801641 0.0040989
60.890386 0.0309026
19.140121 0.1301499
6.881044 0.3231789
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0.209901 -0.0039195
0.059860 -0.0283352
P 8 1.0
258.801641 0.0001924
60.890386 0.0016260
19.140121 0.0053228
6.881044 0.0157433
2.574016 0.0066356
0.957206 0.0347922
0.209901 0.5085519
0.059860 0.5818014
P 8 1.0
258.801641 0.0002437
60.890386 0.0007369
19.140121 0.0092148
6.881044 0.0053711
2.574016 0.0759994
0.957206 -0.0446140
0.209901 -1.2181064
0.059860 1.0663146
D 1 1.0
0.189001 1.0000000
****
166 changes: 82 additions & 84 deletions ANO-VT-XZ/ANO-VT-DZ/gaussian/AR_ANO-VT-DZ_gaussian.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,88 +3,86 @@
! Please cite:
! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275
! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989
!
****
AR 0
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21840.5067090 0.0006846
4972.1153550 0.0035962
1408.0326670 0.0145803
459.7106650 0.0491104
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64.6915010 0.2291577
26.4406130 0.1526565
7.6281770 -0.4800619
2.9960700 -0.6964541
0.6504150 0.4927122
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S 12 1.00
145703.3803790 0.0001454
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1408.0326670 0.0237507
459.7106650 0.0777454
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P 8 1.00
453.7105260 0.0040212
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P 8 1.00
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P 8 1.00
453.7105260 0.0002538
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1.6780390 -0.4768298
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0.1852040 1.1136028
D 1 1.00
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AR 0
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1408.032667 0.0237507
459.710665 0.0777454
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26.440613 0.1768703
7.628177 -0.1987585
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0.650415 -0.3985185
0.233705 -0.3150083
S 12 1.0
145703.380379 0.0001792
21840.506709 0.0013912
4972.115355 0.0071997
1408.032667 0.0292115
459.710665 0.0926870
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4972.115355 0.0000681
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459.710665 0.0011532
165.903849 -0.0005269
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26.440613 -0.0118269
7.628177 0.0953052
2.996070 0.0530579
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0.233705 1.8372714
P 8 1.0
453.710526 0.0040212
106.802478 0.0303707
33.730783 0.1265998
12.130281 0.2947762
4.594107 0.3407067
1.678039 -0.0737922
0.590914 -0.5239297
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P 8 1.0
453.710526 0.0043844
106.802478 0.0330597
33.730783 0.1346367
12.130281 0.3086090
4.594107 0.3369738
1.678039 0.1740578
0.590914 0.2565960
0.185204 0.1977300
P 8 1.0
453.710526 0.0002538
106.802478 0.0001810
33.730783 0.0130738
12.130281 0.0018999
4.594107 0.1058129
1.678039 -0.4768298
0.590914 -0.6828112
0.185204 1.1136028
D 1 1.0
0.738017 1.0000000
****
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