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Add molecule parameter to each XYZ

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This commit is contained in:
Mickaël Véril 2020-09-27 16:41:49 +02:00
parent f45f0f0436
commit d77fb78cc9
107 changed files with 116 additions and 116 deletions
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2
static/data/structures/QUEST1/acetaldehyde.xyz
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7
^1A^\prime,CC3,aug-cc-pVTZ
Acetaldehyde,^1A^\prime,CC3,aug-cc-pVTZ
C -0.00124094 0.00000000 0.46104598
C -0.93054640 0.00000000 -0.71424991
O 1.20624568 0.00000000 0.38083840

6
static/data/structures/QUEST1/acetylene.xyz
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4
^1\Sigma_g,CC3,aug-cc-pVTZ
Acetylene,^1\Sigma_g,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.60351788
C 0.00000000 0.00000000 -0.60351788
H 0.00000000 0.00000000 1.66166429
H 0.00000000 0.00000000 -1.66166429
4
^1A_u,CC3,aug-cc-pVTZ
Acetylene,^1A_u,CC3,aug-cc-pVTZ
C 0.68564316 0.00000000 -0.00976886
C -0.68564316 0.00000000 0.00976886
H 1.28028433 0.00000000 0.90426692
H -1.28028433 0.00000000 -0.90426692
4
^1A_2,CC3,aug-cc-pVTZ
Acetylene,^1A_2,CC3,aug-cc-pVTZ
C 0.00000000 0.67117931 -0.06205209
C 0.00000000 -0.67117931 -0.06205209
H 0.00000000 1.41439715 0.73888624

2
static/data/structures/QUEST1/ammonia.xyz
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4
^1A_1,CC3,aug-cc-pVTZ
Ammonia,^1A_1,CC3,aug-cc-pVTZ
N 0.06775910 0.00000000 0.00000000
H -0.31382291 0.46874559 -0.81189118
H -0.31382291 -0.93749118 0.00000000

2
static/data/structures/QUEST1/carbon_monoxide.xyz
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2
^1\Sigma^+,CC3,aug-cc-pVTZ
Carbon monoxide,^1\Sigma^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.66116488
O 0.00000000 0.00000000 0.47237899

2
static/data/structures/QUEST1/cyclopropene.xyz
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7
^1A_1,CC3,aug-cc-pVTZ
Cyclopropene,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.88277808
C 0.00000000 0.64836859 0.47986540
C 0.00000000 -0.64836859 0.47986540

4
static/data/structures/QUEST1/diazomethane.xyz
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5
^1A_1,CC3,aug-cc-pVTZ
Diazomethane^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.22149978
N 0.00000000 0.00000000 0.07650786
N 0.00000000 0.00000000 1.21670126
@ -7,7 +7,7 @@ H 0.00000000 0.95185857 -1.71597520
H 0.00000000 -0.95185857 -1.71597520
5
^1A^\prime,CC3,aug-cc-pVTZ
Diazomethane^1A^\prime,CC3,aug-cc-pVTZ
C 0.95360965 0.00000000 -0.54711349
N -0.00922733 0.00000000 0.44843717
N -1.19172700 0.00000000 0.28594082

2
static/data/structures/QUEST1/dinitrogen.xyz
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2
^1\Sigma_g,CC3,aug-cc-pVTZ
Dinitrogen,^1\Sigma_g,CC3,aug-cc-pVTZ
N 0.00000000 0.00000000 0.55038998
N 0.00000000 0.00000000 -0.55038998

2
static/data/structures/QUEST1/ethylene.xyz
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6
^1A_g,CC3,aug-cc-pVTZ
Ethylene,^1A_g,CC3,aug-cc-pVTZ
C 0.00000000 0.66690396 0.00000000
C 0.00000000 -0.66690396 0.00000000
H 0.00000000 1.22952195 0.92229064

4
static/data/structures/QUEST1/formaldehyde.xyz
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4
^1A_1,CC3,aug-cc-pVTZ
Formaldehyde,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.60298508
O 0.00000000 0.00000000 0.60539399
H 0.00000000 0.93467313 -1.18217476
H 0.00000000 -0.93467313 -1.18217476
4
^1A^\prime,CC3,aug-cc-pVTZ
Formaldehyde,^1A^\prime,CC3,aug-cc-pVTZ
C -0.05261453 0.00000000 0.67243114
O 0.01051633 0.00000000 -0.65237250
H 0.22637595 0.93521292 1.15609813

2
static/data/structures/QUEST1/formamide.xyz
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6
^1A^\prime,CC3,aug-cc-pVTZ
Formamide^1A^\prime,CC3,aug-cc-pVTZ
C 0.00096902 0.00000000 0.41970790
O 1.20026470 0.00000000 0.23240841
N -0.93604058 0.00000000 -0.56208803

2
static/data/structures/QUEST1/hydrogen_chloride.xyz
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2
^1\Sigma^+,CC3,aug-cc-pVTZ
Hydrogen_Chloride,^1\Sigma^+,CC3,aug-cc-pVTZ
Cl 0.00000000 0.00000000 -0.01317536
H 0.00000000 0.00000000 1.26199843

4
static/data/structures/QUEST1/ketene.xyz
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5
^1A_1,CC3,aug-cc-pVTZ
Ketene,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.29547953
C 0.00000000 0.00000000 0.01851350
O 0.00000000 0.00000000 1.18357846
@ -7,7 +7,7 @@ H 0.00000000 0.93893013 -1.81881376
H 0.00000000 -0.93893013 -1.81881376
5
^1A^\prime,CC3,aug-cc-pVTZ
Ketene,^1A^\prime,CC3,aug-cc-pVTZ
C 1.08114240 0.00000000 -0.49243496
C 0.00212157 0.00000000 0.44202910
O -1.18382434 0.00000000 0.24863171

2
static/data/structures/QUEST1/methanimine.xyz
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5
^1A^\prime,CC3,aug-cc-pVTZ
Methanimine,^1A^\prime,CC3,aug-cc-pVTZ
C 0.05660421 0.00000000 0.58786894
N 0.05696070 0.00000000 -0.68622506
H -0.84213766 0.00000000 1.20280208

4
static/data/structures/QUEST1/nitrosomethane.xyz
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6
^1A^\prime,CC3,aug-cc-pVTZ
Nitrosomethane,^1A^\prime,CC3,aug-cc-pVTZ
C -0.94419297 0.00000000 -0.56740524
N -0.00286683 0.00000000 0.57183096
O 1.15791903 0.00000000 0.22993880
@ -8,7 +8,7 @@ H -1.57415127 0.88267715 -0.45733920
H -1.57415127 -0.88267715 -0.45733920
6
^1A^\prime,CC3,aug-cc-pVTZ
Nitrosomethane,^1A^\prime,CC3,aug-cc-pVTZ
C 0.98589034 0.00000000 -0.56111355
N 0.00337982 0.00000000 0.54265012
O -1.20082518 0.00000000 0.25241483

2
static/data/structures/QUEST1/streptocyanine-c1.xyz
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^1A_1,CC3,aug-cc-pVTZ
Streptocyanine-C1,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.42592856
N 0.00000000 1.16113896 -0.17770068
N 0.00000000 -1.16113896 -0.17770068

4
static/data/structures/QUEST1/thioformaldehyde.xyz
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4
^1A_1,CC3,aug-cc-pVTZ
Thioformaldehyde,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.10427274
S 0.00000000 0.00000000 0.51463116
H 0.00000000 0.91895736 -1.67756323
H 0.00000000 -0.91895736 -1.67756323
4
^1A_1,CC3,aug-cc-pVTZ
Thioformaldehyde,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.16554829
S 0.00000000 0.00000000 0.54355587
H 0.00000000 0.93470789 -1.70347110

2
static/data/structures/QUEST1/water.xyz
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3
^1A_1,CC3,aug-cc-pVTZ
Water,^1A_1,CC3,aug-cc-pVTZ
O 0.00000000 0.00000000 -0.06990256
H 0.00000000 0.75753241 0.51843495
H 0.00000000 -0.75753241 0.51843495

2
static/data/structures/QUEST2/acrolein.xyz
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^1A^\prime,CC3,aug-cc-pVTZ
Acrolein,^1A^\prime,CC3,aug-cc-pVTZ
C -0.59080028 -0.36168618 0.00000000
C 0.63844091 0.44299839 0.00000000
C 1.83535092 -0.15278741 0.00000000

2
static/data/structures/QUEST2/benzene.xyz
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^1A_{1g},CC3,aug-cc-pVTZ
Benzene,^1A_{1g},CC3,aug-cc-pVTZ
C 0.00000000 1.39250319 0.00000000
C -1.20594314 0.69625160 0.00000000
C -1.20594314 -0.69625160 0.00000000

2
static/data/structures/QUEST2/beryllium.xyz
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1
^1S
Beryllium,^1S
Be 0.00000000 0.00000000 0.00000000

2
static/data/structures/QUEST2/butadiene.xyz
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10
^1A_g,CC3,aug-cc-pVTZ
Butadiene,^1A_g,CC3,aug-cc-pVTZ
C 0.60673471 0.00000000 0.39936380
C -0.60673471 0.00000000 -0.39936380
C 1.84223863 0.00000000 -0.11897388

2
static/data/structures/QUEST2/carbon_dimer.xyz
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2
^1\Sigma_g^+,CC3,aug-cc-pVTZ
Carbon dimer,^1\Sigma_g^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.62402126
C 0.00000000 0.00000000 -0.62402126

2
static/data/structures/QUEST2/carbon_trimer.xyz
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3
^1\Sigma_g^+,CC3,aug-cc-pVTZ
Carbon trimer,^1\Sigma_g^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.00000000
C 0.00000000 0.00000000 1.29831307
C 0.00000000 0.00000000 -1.29831307

2
static/data/structures/QUEST2/ethylene.xyz
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6
^1A_g,CC3,aug-cc-pVTZ
Ethylene,^1A_g,CC3,aug-cc-pVTZ
C 0.00000000 0.66690396 0.00000000
C 0.00000000 -0.66690396 0.00000000
H 0.00000000 1.22952195 0.92229064

2
static/data/structures/QUEST2/formaldehyde.xyz
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4
^1A_1,CC3,aug-cc-pVTZ
Formaldehyde,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.60298508
O 0.00000000 0.00000000 0.60539399
H 0.00000000 0.93467313 -1.18217476

2
static/data/structures/QUEST2/glyoxal.xyz
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6
^1A_g,CC3,aug-cc-pVTZ
Glyoxal,^1A_g,CC3,aug-cc-pVTZ
C 0.64221096 0.40132913 0.00000000
C -0.64221096 -0.40132913 0.00000000
O 1.72290261 -0.13998423 0.00000000

2
static/data/structures/QUEST2/hexatriene.xyz
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^1A_g,CCSD(T),aug-cc-pVTZ
Hexatriene,^1A_g,CCSD(T),aug-cc-pVTZ
C -0.0001310 0.6729979 0.0000000
C 0.0001310 -0.6729979 0.0000000
C 1.2017199 1.4805689 0.0000000

2
static/data/structures/QUEST2/nitrosomethane.xyz
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^1A^\prime,CC3,aug-cc-pVTZ
Nitrosomethane,^1A^\prime,CC3,aug-cc-pVTZ
C -0.94419297 0.00000000 -0.56740524
N -0.00286683 0.00000000 0.57183096
O 1.15791903 0.00000000 0.22993880

2
static/data/structures/QUEST2/nitroxyl.xyz
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3
^1A^\prime,CC3,aug-cc-pVTZ
Nitroxyl,^1A^\prime,CC3,aug-cc-pVTZ
O 0.11165478 0.00000000 1.14017824
N -0.23694895 0.00000000 -0.01899356
H 0.62529418 0.00000000 -0.62118467

2
static/data/structures/QUEST2/pyrazine.xyz
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^1A_g,,CC3,aug-cc-pVTZ
Pyrazine,^1A_g,,CC3,aug-cc-pVTZ
N -1.41089287 0.00000000 0.00000000
N 1.41089287 0.00000000 0.00000000
C -0.69592552 1.12814594 0.00000000

2
static/data/structures/QUEST2/tetrazine.xyz
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^1A_g,CC3,aug-cc-pVTZ
Tetrazine,^1A_g,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.66705080
C 0.00000000 0.00000000 -0.66705080
N 0.00000000 0.63194945 0.34996078

2
static/data/structures/QUEST3/acetone.xyz
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^1A_1,CC3,aug-cc-pVTZ
Acetone,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.09952607
C 0.00000000 1.28064878 -0.69726875
C 0.00000000 -1.28064878 -0.69726875

2
static/data/structures/QUEST3/acrolein.xyz
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8
^1A^\prime,CC3,aug-cc-pVTZ
Acrolein,^1A^\prime,CC3,aug-cc-pVTZ
C -0.59080028 -0.36168618 0.00000000
C 0.63844091 0.44299839 0.00000000
C 1.83535092 -0.15278741 0.00000000

2
static/data/structures/QUEST3/benzene.xyz
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^1A_{1g},CC3,aug-cc-pVTZ
Benzene,^1A_{1g},CC3,aug-cc-pVTZ
C 0.00000000 1.39250319 0.00000000
C -1.20594314 0.69625160 0.00000000
C -1.20594314 -0.69625160 0.00000000

2
static/data/structures/QUEST3/butadiene.xyz
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^1A_g,CC3,aug-cc-pVTZ
Butadiene,^1A_g,CC3,aug-cc-pVTZ
C 0.60673471 0.00000000 0.39936380
C -0.60673471 0.00000000 -0.39936380
C 1.84223863 0.00000000 -0.11897388

4
static/data/structures/QUEST3/cyanoacetylene.xyz
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5
^1\Sigma^+,CC3,aug-cc-pVTZ
Cyanoacetylene,^1\Sigma^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.90038216
C 0.00000000 0.00000000 -0.69160236
C 0.00000000 0.00000000 0.68200486
@ -7,7 +7,7 @@ N 0.00000000 0.00000000 1.84519972
H 0.00000000 0.00000000 -2.96138090
5
^1A^\prime,aug-cc-pVTZ
Cyanoacetylene,^1A^\prime,aug-cc-pVTZ
C 1.05523849 0.00000000 1.49112124
C -0.03865253 0.00000000 0.70447126
C -0.33671613 0.00000000 -0.60620783

2
static/data/structures/QUEST3/cyanoformaldehyde.xyz
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5
^1A^\prime,CC3,aug-cc-pVTZ
Cyanoformaldehyde,^1A^\prime,CC3,aug-cc-pVTZ
C -0.48452250 0.00000000 -0.64836291
C -0.00577977 0.00000000 0.73832485
N 0.33957439 0.00000000 1.84587767

4
static/data/structures/QUEST3/cyanogen.xyz
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4
^1\Sigma_g^+,CC3,aug-cc-pVTZ
Cyanogen,^1\Sigma_g^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.69005726
C 0.00000000 0.00000000 -0.69005726
N 0.00000000 0.00000000 1.85097785
N 0.00000000 0.00000000 -1.85097785
4
^1\Sigma_g^+,CC3,aug-cc-pVTZ
Cyanogen,^1\Sigma_g^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.64974555
C 0.00000000 0.00000000 -0.64974555
N 0.00000000 0.00000000 1.88631863

2
static/data/structures/QUEST3/cyclopentadiene.xyz
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^1A_1,CC3,aug-cc-pVTZ
Cyclopentadiene,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.23358114
C 0.00000000 1.17587987 -0.30094937
C 0.00000000 -1.17587987 -0.30094937

2
static/data/structures/QUEST3/cyclopropenethione.xyz
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6
^1A_1,CC3,aug-cc-pVTZ
Cyclopropenethione,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.66798433 -1.51647332
C 0.00000000 -0.66798433 -1.51647332
C 0.00000000 0.00000000 -0.26053106

2
static/data/structures/QUEST3/cyclopropenone.xyz
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6
^1A_1,CC3,aug-cc-pVTZ
Cyclopropenone,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.67465769 -0.98919371
C 0.00000000 -0.67465769 -0.98919371
C 0.00000000 0.00000000 0.27419081

2
static/data/structures/QUEST3/diacetylene.xyz
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6
^1\Sigma_g,CC3,aug-cc-pVTZ
Diacetylene,^1\Sigma_g,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.68500773
C 0.00000000 0.00000000 -0.68500773
C 0.00000000 0.00000000 1.89682740

2
static/data/structures/QUEST3/furan.xyz
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^1A_1,CC3,aug-cc-pVTZ
Furan,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 1.09204092 -0.31777753
C 0.00000000 -1.09204092 -0.31777753
C 0.00000000 0.71623383 0.98604985

2
static/data/structures/QUEST3/glyoxal.xyz
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6
^1A_g,CC3,aug-cc-pVTZ
Glyoxal,^1A_g,CC3,aug-cc-pVTZ
C 0.64221096 0.40132913 0.00000000
C -0.64221096 -0.40132913 0.00000000
O 1.72290261 -0.13998423 0.00000000

2
static/data/structures/QUEST3/imidazole.xyz
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^1A^\prime,CC3,aug-cc-pVTZ
Imidazole,^1A^\prime,CC3,aug-cc-pVTZ
C 0.22047002 1.09013818 0.00000000
C -0.80762172 -0.85908302 0.00000000
C 0.55119348 -1.02135132 0.00000000

2
static/data/structures/QUEST3/isobutene.xyz
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^1A_1,CC3,aug-cc-pVTZ
Isobutene,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 1.43296298
C 0.00000000 0.00000000 0.09753414
C 0.00000000 1.26946740 -0.70106844

2
static/data/structures/QUEST3/methylenecyclopropene.xyz
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^1A_1,CC3,aug-cc-pVTZ
Methylenecyclopropene,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.28317798
C 0.00000000 0.00000000 1.61261370
C 0.00000000 0.66169883 -0.99787773

2
static/data/structures/QUEST3/propynal.xyz
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^1A^\prime,CC3,aug-cc-pVTZ
Propynal,^1A^\prime,CC3,aug-cc-pVTZ
C -0.41302871 0.00000000 -0.73502918
C -0.09458282 0.00000000 0.67642536
C 0.12575216 0.00000000 1.86611591

2
static/data/structures/QUEST3/pyrazine.xyz
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^1A_g,CC3,aug-cc-pVTZ
Pyrazine,^1A_g,CC3,aug-cc-pVTZ
C 0.00000000 1.12814594 0.69592552
C 0.00000000 -1.12814594 0.69592552
C 0.00000000 1.12814594 -0.69592552

2
static/data/structures/QUEST3/pyridazine.xyz
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10
^1A_1,CC3,aug-cc-pVTZ
Pyridazine,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.68872866 -1.22532499
C 0.00000000 -0.68872866 -1.22532499
C 0.00000000 1.31909012 0.01859220

2
static/data/structures/QUEST3/pyridine.xyz
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^1A_1,CC3,aug-cc-pVTZ
Pyridine,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.40999871
C 0.00000000 1.19326807 -0.69888375
C 0.00000000 -1.19326807 -0.69888375

2
static/data/structures/QUEST3/pyrimidine.xyz
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^1A_1,CC3,aug-cc-pVTZ
Pyrimidine,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 1.27806007
C 0.00000000 0.00000000 -1.37803506
C 0.00000000 1.18150751 -0.65019687

2
static/data/structures/QUEST3/pyrrole.xyz
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^1A_1,CC3,aug-cc-pVTZ
Pyrrole,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 1.12145687 0.33167012
C 0.00000000 -1.12145687 0.33167012
C 0.00000000 0.71210775 -0.98166028

2
static/data/structures/QUEST3/tetrazine.xyz
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^1A_g,CC3,aug-cc-pVTZ
Tetrazine,^1A_g,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 1.26054332
C 0.00000000 0.00000000 -1.26054332
N 1.19421138 0.00000000 0.66133002

2
static/data/structures/QUEST3/thioacetone.xyz
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10
^1A_1,CC3,aug-cc-pVTZ
Tetrazine,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.36235955
C 0.00000000 1.26230829 1.16781524
C 0.00000000 -1.26230829 1.16781524

2
static/data/structures/QUEST3/thiophene.xyz
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@ -1,5 +1,5 @@
9
^1A_1,CC3,aug-cc-pVTZ
Thiophene,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 1.23479556 -0.05216852
C 0.00000000 -1.23479556 -0.05216852
C 0.00000000 0.71106451 -1.31393498

2
static/data/structures/QUEST3/thiopropynal.xyz
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@ -1,5 +1,5 @@
6
A^\prime,CC3,aug-cc-pVTZ
Thiopropynal,A^\prime,CC3,aug-cc-pVTZ
C -0.00202635 0.00000000 -0.66279397
C -1.20563726 0.00000000 0.08018483
C -2.25593316 0.00000000 0.68554269

2
static/data/structures/QUEST3/triazine.xyz
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@ -1,5 +1,5 @@
9
^1A_1^\prime,CC3,aug-cc-pVTZ
Triazine,^1A_1^\prime,CC3,aug-cc-pVTZ
C 0.00000000 -1.11875858 -0.64591557
C 0.00000000 0.00000000 1.29183114
C 0.00000000 1.11875858 -0.64591557

2
static/data/structures/QUEST4/allyl.xyz
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@ -1,5 +1,5 @@
8
^2A_2,CC3,aug-cc-pVTZ
allyl,^2A_2,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.43948555
C 0.00000000 1.22230000 -0.20491245
C 0.00000000 -1.22230000 -0.20491245

2
static/data/structures/QUEST4/bef.xyz
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@ -1,4 +1,4 @@
2
^2\Sigma^+,CC3,aug-cc-pVTZ
\ce{BeF},^2\Sigma^+,CC3,aug-cc-pVTZ
Be 0.00000000 0.00000000 -0.94160200
F 0.00000000 0.00000000 0.41849000

2
static/data/structures/QUEST4/beh.xyz
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@ -1,4 +1,4 @@
2
^2\Sigma^+,CC3,aug-cc-pVTZ
\ce{BeH},^2\Sigma^+,CC3,aug-cc-pVTZ
Be 0.00000000 0.00000000 0.13284452
H 0.00000000 0.00000000 -1.18792348

2
static/data/structures/QUEST4/bh2.xyz
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@ -1,5 +1,5 @@
3
^2A_1,CC3,aug-cc-pVTZ
\ce{BH2},^2A_1,CC3,aug-cc-pVTZ
B 0.00000000 0.00000000 0.07929680
H 0.00000000 1.06427600 -0.43311221
H 0.00000000 -1.06427600 -0.43311221

2
static/data/structures/QUEST4/carbonylfluoride.xyz
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@ -1,5 +1,5 @@
4
^1A_1,CC3,aug-cc-pVTZ
Carbonylfluoride,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.16220675
O 0.00000000 0.00000000 -1.33601124
F 0.00000000 1.05970360 0.61386164

2
static/data/structures/QUEST4/ccl2.xyz
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@ -1,5 +1,5 @@
3
^1A_1,CC3,aug-cc-pVTZ
\ce{CCl2},^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.85155553
Cl 0.00000000 1.40422788 0.14606856
Cl 0.00000000 -1.40422788 0.14606856

2
static/data/structures/QUEST4/cclf.xyz
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@ -1,5 +1,5 @@
3
^1A^\prime,CC3,aug-cc-pVTZ
\ce{CClF},^1A^\prime,CC3,aug-cc-pVTZ
C 0.15756826 0.00000000 0.78301862
F 1.14821011 0.00000000 -0.05593339
Cl -1.30577836 0.00000000 -0.17368824

2
static/data/structures/QUEST4/cf2.xyz
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@ -1,5 +1,5 @@
3
^1A_1,CC3,aug-cc-pVTZ
\ce{CF2},^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.60416558
F 0.00000000 1.03089339 0.19110948
F 0.00000000 -1.03089339 0.19110948

2
static/data/structures/QUEST4/ch.xyz
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@ -1,4 +1,4 @@
2
^2\Pi,CC3,aug-cc-pVTZ
\ce{CH},^2\Pi,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.08596945
H 0.00000000 0.00000000 1.02362355

2
static/data/structures/QUEST4/ch3.xyz
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@ -1,5 +1,5 @@
4
^2A_2^{\prime\prime},CC3,aug-cc-pVTZ
\ce{CH3},^2A_2^{\prime\prime},CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.00000000
H 0.00000000 0.00000000 1.07623800
H 0.00000000 0.93205000 -0.53811900

2
static/data/structures/QUEST4/cn.xyz
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@ -1,4 +1,4 @@
2
^2\Sigma^+,CC3,aug-cc-pVTZ
\ce{CN},^2\Sigma^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.62947686
N 0.00000000 0.00000000 0.53943315

2
static/data/structures/QUEST4/cno.xyz
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@ -1,5 +1,5 @@
3
^2\Sigma^+,CC3,aug-cc-pVTZ
\ce{CNO},^2\Sigma^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.32654521
N 0.00000000 0.00000000 -0.11854721
O 0.00000000 0.00000000 1.09900979

2
static/data/structures/QUEST4/co+.xyz
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@ -1,4 +1,4 @@
2
^2\Sigma^+,CC3,aug-cc-pVTZ
\ce{CO+},^2\Sigma^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.63672810
O 0.00000000 0.00000000 0.47769790

2
static/data/structures/QUEST4/con.xyz
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@ -1,5 +1,5 @@
3
,CC3,aug-cc-pVTZ
\ce{CON},,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.29152344
O 0.00000000 0.00000000 -0.10824635
N 0.00000000 0.00000000 1.23042072

2
static/data/structures/QUEST4/difluorodiazirine.xyz
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@ -1,5 +1,5 @@
5
^1A_1,CC3,aug-cc-pVTZ
Difluorodiazirine,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -0.08087430
F 0.00000000 1.09051409 -0.83454859
F 0.00000000 -1.09051409 -0.83454859

2
static/data/structures/QUEST4/f2bo.xyz
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@ -1,5 +1,5 @@
4
^2B_2,CC3,aug-cc-pVTZ
\ce{F2BO},^2B_2,CC3,aug-cc-pVTZ
O 0.00000000 0.00000000 1.40369556
B 0.00000000 0.00000000 0.04064956
F 0.00000000 1.14531900 -0.60266944

2
static/data/structures/QUEST4/f2bs.xyz
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@ -1,5 +1,5 @@
4
^2B_2,CC3,aug-cc-pVTZ
\ce{F2BS},^2B_2,CC3,aug-cc-pVTZ
S 0.00000000 0.00000000 1.40211314
B 0.00000000 0.00000000 -0.39374086
F 0.00000000 1.13333500 -1.06571186

2
static/data/structures/QUEST4/formylfluoride.xyz
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@ -1,5 +1,5 @@
4
A^\prime,CC3,aug-cc-pVTZ
formylfluoride,A^\prime,CC3,aug-cc-pVTZ
C 0.00283691 0.00000000 0.39858135
O 1.15027151 0.00000000 0.11794170
H -0.44369578 0.00000000 1.38983618

2
static/data/structures/QUEST4/h2bo.xyz
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@ -1,5 +1,5 @@
4
^2B_2,CC3,aug-cc-pVTZ
\ce{H2BO},^2B_2,CC3,aug-cc-pVTZ
O 0.00000000 0.00000000 0.62104383
B 0.00000000 0.00000000 -0.67276117
H 0.00000000 1.04973300 -1.25364516

2
static/data/structures/QUEST4/h2po.xyz
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@ -1,5 +1,5 @@
4
^2A^\prime,CC3,aug-cc-pVTZ
\ce{H2PO},^2A^\prime,CC3,aug-cc-pVTZ
P 0.00000000 0.46444181 -0.05297517
O 0.00000000 -1.03672337 0.03017006
H 1.10122600 1.08986752 0.57463978

2
static/data/structures/QUEST4/h2ps.xyz
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@ -1,5 +1,5 @@
4
^2A^\prime,CC3,aug-cc-pVTZ
\ce{H2PS},^2A^\prime,CC3,aug-cc-pVTZ
P 0.00000000 0.96307350 -0.05698841
S 0.00000000 -1.02505786 0.01104311
H 1.07826500 1.46018038 0.70055526

2
static/data/structures/QUEST4/hccl.xyz
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@ -1,5 +1,5 @@
3
^1A^\prime,CC3,aug-cc-pVTZ
\ce{HCCl},^1A^\prime,CC3,aug-cc-pVTZ
H -0.99521495 0.00000000 -0.07579894
Cl 1.20948440 0.00000000 -0.22892822
C -0.21426945 0.00000000 0.69937099

2
static/data/structures/QUEST4/hcf.xyz
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@ -1,5 +1,5 @@
3
^1A^\prime,CC3,aug-cc-pVTZ
\ce{HCF},^1A^\prime,CC3,aug-cc-pVTZ
C -0.07176217 0.00000000 0.63710012
F 0.98159185 0.00000000 -0.14610981
H -0.90982968 0.00000000 -0.09634648

2
static/data/structures/QUEST4/hco.xyz
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@ -1,5 +1,5 @@
3
^2A^\prime,CC3,aug-cc-pVTZ
\ce{HCO},^2A^\prime,CC3,aug-cc-pVTZ
H 0.00000000 -1.34960560 0.73977971
C 0.00000000 -0.62073003 -0.10078798
O 0.00000000 0.55073296 0.02900217

2
static/data/structures/QUEST4/hcp.xyz
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@ -1,5 +1,5 @@
3
^1\Sigma^+,CC3,aug-cc-pVTZ
\ce{HCP},^1\Sigma^+,CC3,aug-cc-pVTZ
H 0.00000000 0.00000000 -2.13306279
C 0.00000000 0.00000000 -1.06730620
P 0.00000000 0.00000000 0.48367655

2
static/data/structures/QUEST4/hoc.xyz
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@ -1,5 +1,5 @@
3
^2A^\prime,CC3,aug-cc-pVTZ
\ce{HOC},^2A^\prime,CC3,aug-cc-pVTZ
H 0.00000000 0.96311826 0.79827222
O 0.00000000 0.51048596 -0.06819948
C 0.00000000 -0.76131950 0.02386051

2
static/data/structures/QUEST4/hpo.xyz
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@ -1,5 +1,5 @@
3
^1A^\prime,CC3,aug-cc-pVTZ
\ce{HPO},^1A^\prime,CC3,aug-cc-pVTZ
H 0.16758321 0.00000000 0.07446965
P -0.42637671 0.00000000 1.40304419
O 0.75879350 0.00000000 2.32248616

2
static/data/structures/QUEST4/hps.xyz
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@ -1,5 +1,5 @@
3
^1A^\prime,CC3,aug-cc-pVTZ
\ce{HPS},^1A^\prime,CC3,aug-cc-pVTZ
H -1.35616985 0.00000000 1.25042461
P 0.04823017 0.00000000 0.96611112
S 0.04205367 0.00000000 -0.98309574

2
static/data/structures/QUEST4/hsif.xyz
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@ -1,5 +1,5 @@
3
^1A^\prime,CC3,aug-cc-pVTZ
\ce{HSiF},^1A^\prime,CC3,aug-cc-pVTZ
Si -0.03406915 0.00000000 0.88506555
F 1.19059667 0.00000000 -0.17953987
H -1.15652752 0.00000000 -0.15212868

2
static/data/structures/QUEST4/nco.xyz
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@ -1,5 +1,5 @@
3
^2\Pi,CC3,aug-cc-pVTZ
\ce{NCO},^2\Pi,CC3,aug-cc-pVTZ
N 0.00000000 0.00000000 -1.26655156
C 0.00000000 0.00000000 -0.03830257
O 0.00000000 0.00000000 1.13756443

2
static/data/structures/QUEST4/nh2.xyz
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@ -1,5 +1,5 @@
3
^2B_1,CC3,aug-cc-pVTZ
\ce{NH2},^2B_1,CC3,aug-cc-pVTZ
N 0.00000000 0.00000000 0.04231680
H 0.00000000 0.42445251 -0.29398220
H 0.00000000 -0.42445251 -0.29398220

2
static/data/structures/QUEST4/nitromethyl.xyz
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@ -1,5 +1,5 @@
6
^2B_1,CC3,aug-cc-pVTZ
Nitromethyl,^2B_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.36748442
N 0.00000000 0.00000000 0.04599858
O 0.00000000 -1.09389200 0.60907358

2
static/data/structures/QUEST4/no.xyz
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@ -1,4 +1,4 @@
2
^2\Pi,CC3,aug-cc-pVTZ
\ce{NO},^2\Pi,CC3,aug-cc-pVTZ
N 0.00000000 0.00000000 -0.61265537
O 0.00000000 0.00000000 0.53636163

2
static/data/structures/QUEST4/oh.xyz
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@ -1,4 +1,4 @@
2
^2\Pi,CC3,aug-cc-pVTZ
\ce{OH},^2\Pi,CC3,aug-cc-pVTZ
O 0.00000000 0.00000000 -0.05749385
H 0.00000000 0.00000000 0.91246915

2
static/data/structures/QUEST4/ph2.xyz
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@ -1,5 +1,5 @@
3
^2B_1,CC3,aug-cc-pVTZ
\ce{PH2},^2B_1,CC3,aug-cc-pVTZ
P 0.00000000 0.00000000 0.06047247
H 0.00000000 1.01549100 -0.92925852
H 0.00000000 -1.01549100 -0.92925852

2
static/data/structures/QUEST4/sicl2.xyz
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@ -1,5 +1,5 @@
3
^1A_1,CC3,aug-cc-pVTZ
\ce{SiCl2},^1A_1,CC3,aug-cc-pVTZ
Si 0.00000000 0.00000000 -0.94473119
Cl 0.00000000 1.61089231 0.37899364
Cl 0.00000000 -1.61089231 0.37899364

2
static/data/structures/QUEST4/silylidene.xyz
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@ -1,5 +1,5 @@
4
^1A_1,CC3,aug-cc-pVTZ
Silylidene,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 -1.10883755
Si 0.00000000 0.00000000 0.60851638
H 0.00000000 0.90452009 -1.70868401

2
static/data/structures/QUEST4/vinyl.xyz
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@ -1,5 +1,5 @@
5
^2A^{\prime\prime},CC3,aug-cc-pVTZ
Vinyl,^2A^{\prime\prime},CC3,aug-cc-pVTZ
C 0.00000000 0.61791845 -0.02277127
C 0.00000000 -0.68764125 0.08366330
H 0.00000000 1.26171515 0.84563482

2
static/data/structures/QUEST5/aza-naphthalene.xyz
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@ -1,5 +1,5 @@
14
^1A_g,CC3/cc-pVTZ
Aza-naphthalene,^1A_g,CC3/cc-pVTZ
C 0.00000000 0.70770032 0.00000000
C 0.00000000 -0.70770032 0.00000000
C 2.25666080 0.70974464 0.00000000

2
static/data/structures/QUEST5/benzoquinone.xyz
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@ -1,5 +1,5 @@
12
^1A_g,CC3,aug-cc-pVTZ
Benzoquinone,^1A_g,CC3,aug-cc-pVTZ
C 1.43654376 0.00000000 0.00000000
C -1.43654376 0.00000000 0.00000000
C 0.67018012 1.26325165 0.00000000

2
static/data/structures/QUEST5/cyclopentadienethione.xyz
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@ -1,5 +1,5 @@
10
^1A_1,CC3,aug-cc-pVTZ
Cyclopentadienethione,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.28955986
C 0.00000000 1.18215089 -0.59082034
C 0.00000000 -1.18215089 -0.59082034

2
static/data/structures/QUEST5/cyclopentadienone.xyz
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@ -1,5 +1,5 @@
10
^1A_1,CC3,aug-cc-pVTZ
Cyclopentadienone,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.76853878
C 0.00000000 1.19974276 -0.13448057
C 0.00000000 -1.19974276 -0.13448057

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