10
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mirror of https://github.com/LCPQ/quantum_package synced 2024-06-28 16:12:26 +02:00
quantum_package/src/AOs/tests/test_aos.ref

62091 lines
2.2 MiB

data = {
'AlCl.ezfio' : {
'nucl 1' : 1,
'expo 1 1' : 0.3300000000000000E+01,
'coef 1 1' : 0.2213846989830626E-01,
'expo 1 2' : 0.1177000000000000E+02,
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},
'Al.ezfio' : {
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},
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},
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},
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},
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},
'CH2_3B1.ezfio' : {
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},
'CH2-.ezfio' : {
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},
'CH3-.ezfio' : {
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},
'CH3.ezfio' : {
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'CH4.ezfio' : {
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},
'CH4+.ezfio' : {
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},
'Cl+.ezfio' : {
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},
'ClH2+.ezfio' : {
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},
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'H3CCl.ezfio' : {
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'expo 3 2' : 0.1482000000000000E+01,
'coef 3 2' : -0.3290475825879722E+00,
'expo 3 3' : 0.4053000000000000E+01,
'coef 3 3' : -0.1315313088766564E+00,
'expo 3 4' : 0.1451000000000000E+02,
'coef 3 4' : 0.2137330104202703E-01,
'expo 3 5' : 0.3529000000000000E+02,
'coef 3 5' : 0.1522659490798263E-01,
'expo 3 6' : 0.9028000000000000E+02,
'coef 3 6' : 0.9889000138334164E-02,
'expo 3 7' : 0.7634000000000000E+03,
'coef 3 7' : 0.1646736322602899E-02,
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'power 3 2' : 0,
'power 3 3' : 0,
'nucl 4' : 1,
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'coef 4 1' : 0.1194730104318565E+00,
'power 4 1' : 0,
'power 4 2' : 0,
'power 4 3' : 0,
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'coef 5 2' : 0.2817283588920428E+01,
'expo 5 3' : 0.8488000000000000E+01,
'coef 5 3' : 0.6665003234907128E+01,
'expo 5 4' : 0.2348000000000000E+02,
'coef 5 4' : 0.9428191446621051E+01,
'expo 5 5' : 0.7442000000000000E+02,
'coef 5 5' : 0.9360215931100450E+01,
'expo 5 6' : 0.3159000000000000E+03,
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'power 5 3' : 0,
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'expo 6 3' : 0.8488000000000000E+01,
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'expo 6 4' : 0.2348000000000000E+02,
'coef 6 4' : 0.9428191446621051E+01,
'expo 6 5' : 0.7442000000000000E+02,
'coef 6 5' : 0.9360215931100450E+01,
'expo 6 6' : 0.3159000000000000E+03,
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'power 6 2' : 1,
'power 6 3' : 0,
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'expo 7 3' : 0.8488000000000000E+01,
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'expo 7 4' : 0.2348000000000000E+02,
'coef 7 4' : 0.9428191446621051E+01,
'expo 7 5' : 0.7442000000000000E+02,
'coef 7 5' : 0.9360215931100450E+01,
'expo 7 6' : 0.3159000000000000E+03,
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'power 7 2' : 0,
'power 7 3' : 1,
'nucl 8' : 1,
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'coef 8 2' : 0.1342978226410331E+00,
'expo 8 3' : 0.3217000000000000E+01,
'coef 8 3' : -0.2308183385931372E+00,
'expo 8 4' : 0.8488000000000000E+01,
'coef 8 4' : 0.2586299759268587E-01,
'expo 8 5' : 0.2348000000000000E+02,
'coef 8 5' : -0.1429414799430501E+00,
'expo 8 6' : 0.7442000000000000E+02,
'coef 8 6' : 0.1321877322413872E+00,
'power 8 1' : 1,
'power 8 2' : 0,
'power 8 3' : 0,
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'coef 9 1' : 0.3015312065826075E+00,
'expo 9 2' : 0.1229000000000000E+01,
'coef 9 2' : 0.1342978226410332E+00,
'expo 9 3' : 0.3217000000000000E+01,
'coef 9 3' : -0.2308183385931372E+00,
'expo 9 4' : 0.8488000000000000E+01,
'coef 9 4' : 0.2586299759268587E-01,
'expo 9 5' : 0.2348000000000000E+02,
'coef 9 5' : -0.1429414799430501E+00,
'expo 9 6' : 0.7442000000000000E+02,
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'power 9 1' : 0,
'power 9 2' : 1,
'power 9 3' : 0,
'nucl 10' : 1,
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'expo 10 3' : 0.3217000000000000E+01,
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'expo 10 4' : 0.8488000000000000E+01,
'coef 10 4' : 0.2586299759268587E-01,
'expo 10 5' : 0.2348000000000000E+02,
'coef 10 5' : -0.1429414799430501E+00,
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'power 10 2' : 0,
'power 10 3' : 1,
'nucl 11' : 1,
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'power 11 3' : 0,
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'power 12 3' : 0,
'nucl 13' : 1,
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'power 13 3' : 1,
'nucl 14' : 1,
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'power 16 3' : 2,
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'power 18 3' : 1,
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'power 19 2' : 1,
'power 19 3' : 1,
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'expo 20 2' : 0.1451000000000000E+02,
'coef 20 2' : 0.1112112721513623E+01,
'expo 20 3' : 0.3529000000000000E+02,
'coef 20 3' : 0.4313071501096263E+01,
'expo 20 4' : 0.9028000000000000E+02,
'coef 20 4' : 0.6602928540904912E+01,
'expo 20 5' : 0.2496000000000000E+03,
'coef 20 5' : 0.6154951318947362E+01,
'expo 20 6' : 0.7634000000000000E+03,
'coef 20 6' : 0.4516827001344693E+01,
'expo 20 7' : 0.2692000000000000E+04,
'coef 20 7' : 0.2887758626647493E+01,
'expo 20 8' : 0.1182000000000000E+05,
'coef 20 8' : 0.1692795425905614E+01,
'expo 20 9' : 0.7886000000000000E+05,
'coef 20 9' : 0.9047853378852957E+00,
'power 20 1' : 0,
'power 20 2' : 0,
'power 20 3' : 0,
'nucl 21' : 2,
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'expo 21 2' : 0.4053000000000000E+01,
'coef 21 2' : 0.1051884040731673E+01,
'expo 21 3' : 0.1451000000000000E+02,
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'expo 21 4' : 0.3529000000000000E+02,
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'expo 21 5' : 0.9028000000000000E+02,
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'expo 21 6' : 0.2496000000000000E+03,
'coef 21 6' : -0.1674728132917842E+00,
'expo 21 7' : 0.7634000000000000E+03,
'coef 21 7' : -0.2110270114674180E-01,
'expo 21 8' : 0.2692000000000000E+04,
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'power 21 2' : 0,
'power 21 3' : 0,
'nucl 22' : 2,
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'expo 22 3' : 0.4053000000000000E+01,
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'expo 22 4' : 0.1451000000000000E+02,
'coef 22 4' : 0.2137330104202703E-01,
'expo 22 5' : 0.3529000000000000E+02,
'coef 22 5' : 0.1522659490798263E-01,
'expo 22 6' : 0.9028000000000000E+02,
'coef 22 6' : 0.9889000138334164E-02,
'expo 22 7' : 0.7634000000000000E+03,
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'power 22 2' : 0,
'power 22 3' : 0,
'nucl 23' : 2,
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'power 23 3' : 0,
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'expo 24 3' : 0.8488000000000000E+01,
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'expo 24 5' : 0.7442000000000000E+02,
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'power 24 3' : 0,
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'nucl 56' : 6,
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},
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},
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},
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},
'NF.ezfio' : {
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},
'NH2-.ezfio' : {
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},
'NH2.ezfio' : {
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},
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},
'OH2+.ezfio' : {
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'coef 3 1' : 0.2905619240088511E+00,
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'power 3 2' : 0,
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'coef 4 2' : 0.2567279652495533E+01,
'expo 4 3' : 0.1770000000000000E+02,
'coef 4 3' : 0.3243619345485016E+01,
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'coef 5 2' : 0.2567279652495533E+01,
'expo 5 3' : 0.1770000000000000E+02,
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'expo 6 3' : 0.1770000000000000E+02,
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'power 6 2' : 0,
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'coef 16 2' : 0.2774175417281936E+00,
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'coef 25 1' : 0.9568813750595654E+00,
'power 25 1' : 0,
'power 25 2' : 0,
'power 25 3' : 1,
},
'OH3+.ezfio' : {
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'coef 1 1' : 0.6535152905295171E+00,
'expo 1 2' : 0.1327000000000000E+02,
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'expo 1 3' : 0.3703000000000000E+02,
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'expo 1 4' : 0.1137000000000000E+03,
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'expo 1 5' : 0.4008000000000000E+03,
'coef 1 5' : 0.1781823237141438E+01,
'expo 1 6' : 0.1759000000000000E+04,
'coef 1 6' : 0.1061822923170562E+01,
'expo 1 7' : 0.1172000000000000E+05,
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'expo 2 3' : 0.1327000000000000E+02,
'coef 2 3' : -0.5983622013271628E+00,
'expo 2 4' : 0.3703000000000000E+02,
'coef 2 4' : -0.1163506437934579E+00,
'expo 2 5' : 0.1137000000000000E+03,
'coef 2 5' : -0.7360771485255523E-01,
'expo 2 6' : 0.4008000000000000E+03,
'coef 2 6' : 0.2001345452147960E-01,
'expo 2 7' : 0.1172000000000000E+05,
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'coef 30 1' : 0.9568813750595654E+00,
'power 30 1' : 0,
'power 30 2' : 0,
'power 30 3' : 1,
},
'OH-.ezfio' : {
'nucl 1' : 1,
'expo 1 1' : 0.5025000000000000E+01,
'coef 1 1' : 0.6535152905295171E+00,
'expo 1 2' : 0.1327000000000000E+02,
'coef 1 2' : 0.2238145540347424E+01,
'expo 1 3' : 0.3703000000000000E+02,
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'expo 1 4' : 0.1137000000000000E+03,
'coef 1 4' : 0.2608977629044936E+01,
'expo 1 5' : 0.4008000000000000E+03,
'coef 1 5' : 0.1781823237141438E+01,
'expo 1 6' : 0.1759000000000000E+04,
'coef 1 6' : 0.1061822923170562E+01,
'expo 1 7' : 0.1172000000000000E+05,
'coef 1 7' : 0.5714827110272411E+00,
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'expo 2 3' : 0.1327000000000000E+02,
'coef 2 3' : -0.5983622013271628E+00,
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'coef 2 4' : -0.1163506437934579E+00,
'expo 2 5' : 0.1137000000000000E+03,
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'expo 2 6' : 0.4008000000000000E+03,
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'expo 2 7' : 0.1172000000000000E+05,
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'expo 16 2' : 0.1962000000000000E+01,
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'expo 16 3' : 0.1301000000000000E+02,
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'power 16 2' : 0,
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'nucl 17' : 2,
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'nucl 18' : 2,
'expo 18 1' : 0.7270000000000000E+00,
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'power 18 1' : 1,
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'power 18 3' : 0,
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'coef 20 1' : 0.9568813750595654E+00,
'power 20 1' : 0,
'power 20 2' : 0,
'power 20 3' : 1,
},
'OH.ezfio' : {
'nucl 1' : 1,
'expo 1 1' : 0.5025000000000000E+01,
'coef 1 1' : 0.6535152905295171E+00,
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},
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},
'P2+.ezfio' : {
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},
'PH3+.ezfio' : {
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},
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},
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}