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Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP

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This commit is contained in:
Anthony Scemama 2019-06-08 15:52:33 +02:00
commit 00375418e5
4 changed files with 150 additions and 147 deletions
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112
data/basis/cc-pv5z_ecp_ncsu
View File

@ -1,5 +1,5 @@
BORON
S 9 1.00
S 9
1 11.76050 -0.0036757
2 5.150520 0.0250517
3 2.578276 -0.1249228
@ -9,15 +9,15 @@ BORON
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9 0.040569 0.0317295
S 1 1.00
S 1
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S 1 1.00
S 1
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S 1 1.00
S 1
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S 1 1.00
S 1
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P 9 1.00
P 9
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@ -27,37 +27,37 @@ P 9 1.00
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9 0.029207 0.0176962
P 1 1.00
P 1
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P 1 1.00
P 1
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P 1 1.00
P 1
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P 1 1.00
P 1
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D 1 1.00
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D 1 1.00
D 1
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D 1 1.00
D 1
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D 1 1.00
D 1
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F 1 1.00
F 1
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F 1 1.00
F 1
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F 1 1.00
F 1
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G 1 1.00
G 1
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G 1 1.00
G 1
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H 1 1.00
H 1
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CARBON
S 9 1.00
S 9
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2 6.541187 0.0603424
3 4.573411 -0.1978471
@ -67,15 +67,15 @@ CARBON
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8 0.102619 0.2131940
9 0.051344 0.0049848
S 1 1.00
S 1
1 0.098302 1.000000
S 1 1.00
S 1
1 0.232034 1.000000
S 1 1.00
S 1
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S 1 1.00
S 1
1 1.009914 1.000000
P 9 1.00
P 9
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2 3.886955 0.0572698
3 1.871016 0.1122682
@ -85,33 +85,33 @@ P 9 1.00
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9 0.029281 0.0029775
P 1 1.00
P 1
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P 1 1.00
P 1
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P 1 1.00
P 1
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P 1 1.00
P 1
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D 1 1.00
D 1
1 0.206619 1.000000
D 1 1.00
D 1
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D 1
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D 1 1.00
D 1
1 1.504882 1.000000
F 1 1.00
F 1
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F 1 1.00
F 1
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F 1 1.00
F 1
1 1.501091 1.000000
G 1 1.00
G 1
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G 1 1.00
G 1
1 1.401343 1.000000
H 1 1.00
H 1
1 1.001703 1.000000
NITROGEN
@ -320,7 +320,7 @@ G 1
H 1
1 0.249975 1.00000000
MG
MAGNESIUM
S 12
1 63.931893 -0.00079400
2 31.602596 0.00747900
@ -500,7 +500,7 @@ G 1
H 1
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SI
SILICON
S 12
1 96.651837 -0.00044000
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S 1
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PHOSPHORUS 12
P 12
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@ -638,7 +638,7 @@ PHOSPHORUS 12
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PHOSPHORUS 12
P 12
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PHOSPHORUS 1
P 1
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PHOSPHORUS 1
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PHOSPHORUS 1
P 1
1 0.464229 1.00000000
PHOSPHORUS 1
P 1
1 0.218072 1.00000000
D 1
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@ -681,7 +681,7 @@ H 1
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SULFUR
SULFUR 12
S 12
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3 70.163647 0.02247100
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SULFUR 12
S 12
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12 0.092436 0.12580000
SULFUR 1
S 1
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SULFUR 1
S 1
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SULFUR 1
S 1
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SULFUR 1
S 1
1 0.123766 1.00000000
P 12
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@ -1206,7 +1206,7 @@ H 1
I 1
1 2.384691 1.00000000
TI
TITANIUM
S 13
1 68.910511 0.00061600
2 33.720700 -0.00750100
@ -2742,7 +2742,7 @@ H 1
I 1
1 3.729940 1.00000000
NI
NICKEL
S 13
1 97.161835 0.00070900
2 51.187866 -0.01239900

39
data/basis/cc-pvdz_ecp_ncsu
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@ -1,5 +1,5 @@
BORON
S 9 1.00
S 9
1 11.76050 -0.0036757
2 5.150520 0.0250517
3 2.578276 -0.1249228
@ -9,9 +9,9 @@ BORON
7 0.161898 0.4308431
8 0.081044 0.2486558
9 0.040569 0.0317295
S 1 1.00
S 1
1 0.082513 1.000000
P 9 1.00
P 9
1 7.470701 0.0047397
2 3.735743 0.0376009
3 1.868068 0.0510600
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8 0.058408 0.1448808
9 0.029207 0.0176962
P 1 1.00
P 1
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D 1 1.00
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CARBON
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S 9
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S 1 1.00
S 1
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P 9 1.00
P 9
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P 1 1.00
P 1
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D 1 1.00
D 1
1 0.561160 1.000000
NITROGEN
@ -170,7 +170,7 @@ P 1
D 1
1 0.093145 1.00000000
MG
MAGNESIUM
S 12
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D 1
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SI
SILICON
S 12
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S 1
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PHOSPHORUS 12
P 12
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PHOSPHORUS 12
P 12
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PHOSPHORUS 1
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SULFUR
SULFUR 12
S 12
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2 146.602801 -0.00078500
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@ -424,7 +424,7 @@ SULFUR
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SULFUR 12
S 12
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SULFUR 1
S 1
1 0.138193 1.00000000
P 12
1 55.148271 0.01344700
@ -708,7 +708,7 @@ D 1
F 1
1 0.280673 1.00000000
TI
TITANIUM
S 13
1 68.910511 0.00061600
2 33.720700 -0.00750100
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F 1
1 3.171936 1.00000000

85
data/basis/cc-pvqz_ecp_ncsu
View File

@ -1,5 +1,5 @@
BORON
S 9 1.00
S 9
1 11.76050 -0.0036757
2 5.150520 0.0250517
3 2.578276 -0.1249228
@ -9,13 +9,13 @@ BORON
7 0.161898 0.4308431
8 0.081044 0.2486558
9 0.040569 0.0317295
S 1 1.00
S 1
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S 1 1.00
S 1
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S 1 1.00
S 1
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P 9 1.00
P 9
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P 1 1.00
P 1
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P 1 1.00
P 1
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P 1 1.00
P 1
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D 1 1.00
D 1
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D 1 1.00
D 1
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D 1 1.00
D 1
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F 1 1.00
F 1
1 0.870011 1.000000
F 1 1.00
F 1
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G 1 1.00
G 1
1 0.710746 1.000000
CARBON
S 9 1.00
S 9
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2 6.541187 0.0603424
3 4.573411 -0.1978471
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7 0.231300 0.4336405
8 0.102619 0.2131940
9 0.051344 0.0049848
S 1 1.00
S 1
1 0.846879 1.000000
S 1 1.00
S 1
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S 1 1.00
S 1
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P 9 1.00
P 9
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2 3.886955 0.0572698
3 1.871016 0.1122682
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9 0.029281 0.0029775
P 1 1.00
P 1
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P 1
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P 1 1.00
P 1
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D 1
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D 1
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D 1 1.00
D 1
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F 1 1.00
F 1
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F 1 1.00
F 1
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G 1 1.00
G 1
1 1.034180 1.000000
NITROGEN
@ -260,7 +260,7 @@ F 1
G 1
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MG
MAGNESIUM
S 12
1 63.931893 -0.00079400
2 31.602596 0.00747900
@ -416,7 +416,7 @@ F 1
G 1
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SI
SILICON
S 12
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S 1
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PHOSPHORUS 12
P 12
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3 13.404555 0.17821500
@ -540,7 +540,7 @@ PHOSPHORUS 12
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PHOSPHORUS 12
P 12
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PHOSPHORUS 1
P 1
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PHOSPHORUS 1
P 1
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PHOSPHORUS 1
P 1
1 0.273816 1.00000000
D 1
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@ -573,7 +573,7 @@ G 1
1 0.589583 1.00000000
SULFUR
SULFUR 12
S 12
1 306.317903 0.00006400
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3 70.163647 0.02247100
@ -586,7 +586,7 @@ SULFUR
10 0.403554 0.00443600
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12 0.092436 0.00050700
SULFUR 12
S 12
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3 70.163647 -0.00611900
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11 0.193140 0.46625400
12 0.092436 0.12580000
SULFUR 1
S 1
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SULFUR 1
S 1
1 0.358094 1.00000000
SULFUR 1
S 1
1 0.143590 1.00000000
P 12
1 55.148271 0.01344700
@ -1014,7 +1014,7 @@ G 1
H 1
1 3.057835 1.00000000
TI
TITANIUM
S 13
1 68.910511 0.00061600
2 33.720700 -0.00750100
@ -2262,7 +2262,7 @@ G 1
H 1
1 2.901601 1.00000000
NI
NICKEL
S 13
1 97.161835 0.00070900
2 51.187866 -0.01239900
@ -2886,3 +2886,4 @@ G 1
H 1
1 4.405055 1.00000000

61
data/basis/cc-pvtz_ecp_ncsu
View File

@ -1,5 +1,5 @@
BORON
S 9 1.00
S 9
1 11.76050 -0.0036757
2 5.150520 0.0250517
3 2.578276 -0.1249228
@ -9,11 +9,11 @@ BORON
7 0.161898 0.4308431
8 0.081044 0.2486558
9 0.040569 0.0317295
S 1 1.00
S 1
1 0.626026 1.000000
S 1 1.00
S 1
1 0.092094 1.000000
P 9 1.00
P 9
1 7.470701 0.0047397
2 3.735743 0.0376009
3 1.868068 0.0510600
@ -23,19 +23,19 @@ P 9 1.00
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8 0.058408 0.1448808
9 0.029207 0.0176962
P 1 1.00
P 1
1 0.235016 1.000000
P 1 1.00
P 1
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D 1 1.00
D 1
1 0.699153 1.000000
D 1 1.00
D 1
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F 1 1.00
F 1
1 0.478872 1.000000
CARBON
S 9 1.00
S 9
1 13.073594 0.0051583
2 6.541187 0.0603424
3 4.573411 -0.1978471
@ -45,11 +45,11 @@ CARBON
7 0.231300 0.4336405
8 0.102619 0.2131940
9 0.051344 0.0049848
S 1 1.00
S 1
1 0.921552 1.000000
S 1 1.00
S 1
1 0.132800 1.000000
P 9 1.00
P 9
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2 3.886955 0.0572698
3 1.871016 0.1122682
@ -59,15 +59,15 @@ P 9 1.00
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8 0.058547 0.0453575
9 0.029281 0.0029775
P 1 1.00
P 1
1 0.376742 1.000000
P 1 1.00
P 1
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D 1 1.00
D 1
1 1.141611 1.000000
D 1 1.00
D 1
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F 1 1.00
F 1
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NITROGEN
@ -210,7 +210,7 @@ D 1
F 1
1 0.134692 1.00000000
MG
MAGNESIUM
S 12
1 63.931893 -0.00079400
2 31.602596 0.00747900
@ -346,7 +346,7 @@ D 1
F 1
1 0.254342 1.00000000
SI
SILICON
S 12
1 96.651837 -0.00044000
2 48.652547 0.01867100
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1 0.115599 1.00000000
S 1
1 0.725938 1.00000000
PHOSPHORUS 12
P 12
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3 13.404555 0.17821500
@ -458,7 +458,7 @@ PHOSPHORUS 12
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PHOSPHORUS 12
P 12
1 48.154282 -0.00315200
2 25.406431 -0.02300600
3 13.404555 -0.04239800
@ -471,9 +471,9 @@ PHOSPHORUS 12
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PHOSPHORUS 1
P 1
1 0.093233 1.00000000
PHOSPHORUS 1
P 1
1 0.625438 1.00000000
D 1
1 0.214392 1.00000000
@ -483,7 +483,7 @@ F 1
1 0.457026 1.00000000
SULFUR
SULFUR 12
S 12
1 306.317903 0.00006400
2 146.602801 -0.00078500
3 70.163647 0.02247100
@ -496,7 +496,7 @@ SULFUR
10 0.403554 0.00443600
11 0.193140 -0.00101500
12 0.092436 0.00050700
SULFUR 12
S 12
1 306.317903 0.00002100
2 146.602801 -0.00000400
3 70.163647 -0.00611900
@ -509,9 +509,9 @@ SULFUR 12
10 0.403554 0.52928200
11 0.193140 0.46625400
12 0.092436 0.12580000
SULFUR 1
S 1
1 0.898845 1.00000000
SULFUR 1
S 1
1 0.146364 1.00000000
P 12
1 55.148271 0.01344700
@ -848,7 +848,7 @@ F 1
G 1
1 0.413265 1.00000000
TI
TITANIUM
S 13
1 68.910511 0.00061600
2 33.720700 -0.00750100
@ -1820,7 +1820,7 @@ F 1
G 1
1 2.525364 1.00000000
NI
NICKEL
S 13
1 97.161835 0.00070900
2 51.187866 -0.01239900
@ -2306,3 +2306,4 @@ F 1
G 1
1 4.099533 1.00000000