98
1-TaAuH2 PBE0 TaAu / def2-TZVPD // CHN / def2-SVPD
Au       0.6600150000      0.4788260000      0.0389950000                 
Ta      -2.1989990000      0.4060760000      0.0090650000                 
N        3.3904900000     -0.6054390000     -0.0220130000                 
C        2.4711410000     -2.5644480000      1.1335740000                 
C        2.6493530000      0.4794830000      0.0270700000                 
C        4.8744360000     -0.3909920000     -0.0396570000                 
C       -0.1900620000      4.3319780000     -0.7083500000                 
H        0.5524080000      4.9226970000     -1.2477320000                 
C       -3.0569970000      1.9472560000      1.3941470000                 
H       -3.0854530000      1.9787780000      2.4807810000                 
C       -4.2206600000      1.5180140000      0.6478430000                 
H       -5.0656910000      1.0685790000      1.1696030000                 
C        2.7817400000     -1.9101270000     -0.0763310000                 
C       -4.4076750000     -1.6866400000      0.6944770000                 
C       -1.8986260000     -1.8461850000     -0.6582670000                 
H       -1.0100760000     -2.1663400000     -1.2015120000                 
C       -2.1090320000      2.8149230000      0.6947330000                 
C       -1.9270880000     -1.8331980000      0.7346400000                 
H       -1.0607530000     -2.1398540000      1.3196680000                 
C       -1.0846410000      3.5493850000     -1.4040690000                 
H       -1.0551070000      3.5105420000     -2.4941620000                 
C       -4.1944960000      1.5013610000     -0.7344300000                 
H       -5.0191070000      1.0387950000     -1.2769240000                 
C       -5.5892790000     -1.9824000000      1.3657310000                 
H       -5.6073610000     -1.9732310000      2.4582370000                 
C        1.1781160000     -1.4130080000     -3.2422570000                 
H        1.2904190000     -0.8395350000     -4.1728570000                 
H        0.5599820000     -0.8252990000     -2.5538440000                 
H        0.6389290000     -2.3393300000     -3.4858410000                 
C        1.8726620000     -3.8246890000      1.0618710000                 
H        1.6210440000     -4.3465490000      1.9856830000                 
C       -3.0016010000      1.9081130000     -1.4454550000                 
H       -2.9861730000      1.9093280000     -2.5327600000                 
C       -6.7295830000     -2.2849880000     -0.7470820000                 
H       -7.6384860000     -2.5043120000     -1.3109200000                 
C       -5.5340330000     -2.0109160000     -1.4291770000                 
H       -5.5090530000     -2.0236320000     -2.5215230000                 
C       -6.7570570000     -2.2707420000      0.6426790000                 
H       -7.6875880000     -2.4789020000      1.1745630000                 
C        3.5387280000      1.7004780000      0.0329170000                 
C        2.4208540000     -2.4571140000     -1.3251510000                 
C       -3.1290000000     -1.2917610000      1.3258180000                 
H       -3.1296540000     -1.1752950000      2.4117770000                 
C       -3.0774350000     -1.3154930000     -1.3055480000                 
H       -3.0355560000     -1.2194940000     -2.3927640000                 
C       -1.1533640000      3.6042250000      1.3830430000                 
H       -1.1779610000      3.6111800000      2.4739450000                 
C       -4.3797670000     -1.7008290000     -0.7180380000                 
C        1.8274010000     -3.7226070000     -1.3359060000                 
H        1.5399260000     -4.1652760000     -2.2899750000                 
C       -0.2283270000      4.3627810000      0.7006910000                 
H        0.4815720000      4.9810410000      1.2526020000                 
C       -2.0775190000      2.7918860000     -0.7327490000                 
C        2.6698080000     -1.9345150000      2.4996010000                 
H        3.1697340000     -0.9703780000      2.3564790000                 
C        3.1437690000      2.6417060000      1.1843270000                 
H        3.8691430000      3.4676520000      1.2141940000                 
H        2.1668260000      3.0830110000      0.9371240000                 
C        4.9653780000      1.1306960000      0.1831800000                 
H        5.6636210000      1.5857320000     -0.5295700000                 
H        5.3608000000      1.3376320000      1.1848950000                 
C        5.4676830000     -0.8139470000     -1.3797290000                 
H        5.2997610000     -1.8816200000     -1.5626210000                 
H        6.5510480000     -0.6412280000     -1.3609210000                 
H        5.0489660000     -0.2414820000     -2.2146440000                 
C        1.3225940000     -1.6362200000      3.1638960000                 
H        0.7063870000     -0.9754710000      2.5417900000                 
H        1.4803610000     -1.1432180000      4.1332410000                 
H        0.7566080000     -2.5603340000      3.3479210000                 
C        1.5658030000     -4.4108430000     -0.1588650000                 
H        1.0942180000     -5.3940080000     -0.1921090000                 
C        5.5604790000     -1.1811020000      1.0673510000                 
H        5.2211610000     -0.8688390000      2.0604980000                 
H        6.6425370000     -1.0087320000      1.0111790000                 
H        5.3823670000     -2.2580590000      0.9531260000                 
C        3.0550990000      1.9859290000      2.5544980000                 
H        2.2633300000      1.2250200000      2.5722010000                 
H        2.8157330000      2.7317010000      3.3236470000                 
H        3.9993770000      1.5055180000      2.8504670000                 
C        4.0773050000      3.7067760000     -1.5097190000                 
H        3.7129270000      4.4831550000     -0.8245000000                 
H        3.9450990000      4.0841210000     -2.5321910000                 
H        5.1573710000      3.5894770000     -1.3400300000                 
C        2.5547720000     -1.7146130000     -2.6423440000                 
H        3.0283170000     -0.7482150000     -2.4370650000                 
C        3.3211470000      2.3991960000     -1.3300570000                 
H        3.6024530000      1.6964180000     -2.1299300000                 
H        2.2416220000      2.5757870000     -1.4482030000                 
C        3.5398840000     -2.7952560000      3.4169670000                 
H        3.0345050000     -3.7364810000      3.6739430000                 
H        3.7392800000     -2.2644660000      4.3582670000                 
H        4.5019600000     -3.0504560000      2.9564280000                 
C        3.4150470000     -2.4737180000     -3.6544610000                 
H        2.9232980000     -3.4052670000     -3.9676100000                 
H        4.3999490000     -2.7393480000     -3.2524680000                 
H        3.5664960000     -1.8648190000     -4.5565120000                 
H       -0.7435580000      0.4502620000      1.2172130000                 
H       -0.7274130000      0.4332360000     -1.1669940000                 