156
2-TaAu2H PBE0 TaAu / def2-SVPD // CHN / def2-SVPD
Au       1.2036210000     -0.3177660000      0.3282780000                 
Au      -1.5118310000     -0.2642350000     -0.2859220000                 
Ta       0.0374200000      2.1340970000     -0.6166470000                 
N       -4.1091930000     -1.5488500000      0.4698560000                 
N        3.8526350000     -1.8317420000      0.8844070000                 
C        2.6453080000     -1.4986150000      1.2781410000                 
C       -4.4419020000     -0.3221340000      1.1504110000                 
C        4.3409730000     -1.4804790000     -0.4302300000                 
C        1.1290680000      4.4618170000      1.1750970000                 
C       -0.0749670000      5.0017360000      0.6676580000                 
C        2.1887090000      5.3079070000      1.4866540000                 
H        3.1184230000      4.8864260000      1.8815360000                 
C       -5.0842140000      0.7205340000      0.4454450000                 
C       -4.0463650000     -0.1628280000      2.4954730000                 
C       -2.9681500000     -1.6828750000     -0.1754800000                 
C        5.0460910000     -0.2706580000     -0.6118650000                 
C       -1.0962780000      3.9900250000      0.3265930000                 
H       -1.9964360000      4.3498720000     -0.1807570000                 
C       -0.0825380000      2.3549110000      1.7410040000                 
H       -0.0774410000      1.5037360000      2.4210740000                 
C        1.1348090000      2.9884060000      1.2667420000                 
H        2.0653890000      2.5295580000      1.6064520000                 
C        4.0509730000     -2.3318790000     -1.5185110000                 
C       -4.1308540000     -3.7862500000     -0.2259300000                 
H       -3.7572900000     -4.4632350000      0.5568290000                 
H       -4.6843220000     -4.4071100000     -0.9453200000                 
C       -0.3243090000      1.7480970000     -3.1248700000                 
C       -1.2676770000      2.8921820000      1.2427780000                 
H       -2.2407960000      2.4524860000      1.4728330000                 
C        2.0749010000      6.6909670000      1.2714190000                 
H        2.9211820000      7.3472630000      1.4918430000                 
C       -6.2804500000     -2.4249950000     -0.4114660000                 
H       -6.0337730000     -2.1654480000     -1.4489260000                 
H       -6.8543880000     -1.5991230000      0.0299300000                 
H       -6.9281090000     -3.3137450000     -0.4299400000                 
C        1.8848700000      1.8138060000     -1.9714560000                 
H        2.8428400000      1.3267450000     -1.8023730000                 
C       -5.0399260000     -2.7294700000      0.4229690000                 
C       -0.1917370000      6.3761560000      0.4827160000                 
H       -1.1258700000      6.7918060000      0.0924930000                 
C        4.5086110000      2.0123350000      0.2963540000                 
H        4.8098130000      2.5344310000     -0.6258810000                 
H        4.6730000000      2.7047910000      1.1366160000                 
H        3.4320460000      1.8042500000      0.2303320000                 
C        1.1428810000     -0.2023900000     -3.2840730000                 
H        2.0997100000     -0.6709060000     -3.0450320000                 
C        5.3109740000      0.7284600000      0.4999760000                 
H        4.9557670000      0.2848230000      1.4367790000                 
C       -3.1898380000     -1.1731660000      3.2373970000                 
H       -3.0773280000     -2.0593580000      2.5971450000                 
C       -1.2891990000      1.0298580000     -3.8738180000                 
H       -2.2404910000      1.5191460000     -4.0964000000                 
C       -5.3731200000      0.6866120000     -1.0461060000                 
H       -5.0549200000     -0.2924150000     -1.4281150000                 
C       -5.4896460000     -3.1377460000      1.8212720000                 
H       -6.1642690000     -4.0033280000      1.7442740000                 
H       -6.0373240000     -2.3230740000      2.3182600000                 
H       -4.6418960000     -3.4281230000      2.4551160000                 
C       -5.4001400000      1.8873170000      1.1493150000                 
H       -5.8947390000      2.7065940000      0.6225770000                 
C        4.6837720000     -2.6418290000      1.8582580000                 
C        0.9116050000      1.1110340000     -2.8068130000                 
C       -0.5800780000      3.0706430000     -2.5748680000                 
H       -1.5264980000      3.5570760000     -2.8084450000                 
C       -1.7839800000     -0.6133220000      3.4617210000                 
H       -1.8110660000      0.3148480000      4.0539770000                 
H       -1.2927660000     -0.3932110000      2.4998990000                 
H       -1.1652380000     -1.3417770000      4.0078630000                 
C        0.2019660000     -0.8616960000     -4.0452880000                 
H        0.4050550000     -1.8697950000     -4.4149820000                 
C        0.5589540000      3.8629090000     -2.1724030000                 
H        0.4423560000      4.9305590000     -1.9773970000                 
C        3.7349400000     -2.7285170000      3.0686770000                 
H        3.5463740000     -3.7782460000      3.3350110000                 
H        4.1986610000     -2.2634800000      3.9500910000                 
C        5.0201150000     -4.0126300000      1.2781580000                 
H        5.6414190000     -4.5614090000      2.0008850000                 
H        5.5926290000     -3.9179040000      0.3442390000                 
H        4.1243060000     -4.6146410000      1.0813360000                 
C       -4.3846870000      1.0271340000      3.1468440000                 
H       -4.0816420000      1.1710970000      4.1864700000                 
C        6.7989990000      1.0467280000      0.6550030000                 
H        7.4128790000      0.1425340000      0.7748890000                 
H        6.9601110000      1.6880260000      1.5355220000                 
H        7.1836180000      1.5944110000     -0.2194240000                 
C        2.1161710000     -0.8075650000      3.6169650000                 
H        1.1354020000     -0.4031030000      3.3216840000                 
H        1.9947230000     -1.2115880000      4.6372830000                 
C       -3.8174630000     -1.6161700000      4.5594250000                 
H       -3.2131160000     -2.4118750000      5.0226840000                 
H       -4.8401250000     -1.9975480000      4.4247640000                 
H       -3.8659980000     -0.7845830000      5.2795390000                 
C        1.7632120000      3.2441260000     -1.8751420000                 
H        2.5724770000      3.8341970000     -1.4387710000                 
C        0.8912300000      7.2220690000      0.7731220000                 
H        0.8018780000      8.2980040000      0.6005490000                 
C        4.5143480000     -1.9639350000     -2.7855340000                 
H        4.2925440000     -2.6074060000     -3.6401070000                 
C        5.2258290000     -0.7875920000     -2.9822670000                 
H        5.5685060000     -0.5130940000     -3.9825650000                 
C       -6.8597740000      0.8719360000     -1.3581670000                 
H       -7.4984850000      0.1530840000     -0.8257910000                 
H       -7.0413210000      0.7539840000     -2.4379760000                 
H       -7.1991310000      1.8820160000     -1.0799270000                 
C        5.4787580000      0.0489370000     -1.9035470000                 
H        6.0147530000      0.9868840000     -2.0654460000                 
C       -5.0708830000      2.0397770000      2.4895590000                 
H       -5.3217500000      2.9640990000      3.0151070000                 
C        5.9959220000     -1.9446760000      2.1983930000                 
H        5.8396920000     -0.9747260000      2.6866760000                 
H        6.6096400000     -1.7930740000      1.2993770000                 
H        6.5650330000     -2.5814830000      2.8914270000                 
C        3.2038420000     -3.5845360000     -1.3956070000                 
H        3.0168390000     -3.7562470000     -0.3304130000                 
C        1.8381830000     -3.3871360000     -2.0508860000                 
H        1.3102100000     -2.5233500000     -1.6194110000                 
H        1.2140820000     -4.2835940000     -1.9116330000                 
H        1.9383070000     -3.2165410000     -3.1340700000                 
C        2.4238020000     -2.0029610000      2.6868100000                 
C       -1.0297380000     -0.2426070000     -4.3373750000                 
H       -1.7784310000     -0.7696550000     -4.9343470000                 
C        1.1877160000     -2.9273760000      2.7182040000                 
H        1.0475380000     -3.2490620000      3.7651990000                 
H        0.3143950000     -2.3110650000      2.4532670000                 
C       -4.5482680000      1.7413070000     -1.7895590000                 
H       -4.8472340000      2.7605200000     -1.4970240000                 
H       -4.7064420000      1.6472580000     -2.8757630000                 
H       -3.4742740000      1.6335740000     -1.5826480000                 
C        1.2179890000     -4.1351870000      1.7998130000                 
H        2.0916610000     -4.7821840000      1.9753660000                 
H        1.2227830000     -3.8222260000      0.7455530000                 
H        0.3229550000     -4.7572100000      1.9499370000                 
C        3.1280140000      0.3241250000      3.6151230000                 
H        4.1365420000     -0.0092130000      3.9070400000                 
H        2.8282640000      1.1126820000      4.3206790000                 
H        3.1921980000      0.7879400000      2.6198830000                 
C        3.8998960000     -4.8250350000     -1.9550210000                 
H        4.0305910000     -4.7580650000     -3.0463710000                 
H        3.2944470000     -5.7230710000     -1.7551910000                 
H        4.8941420000     -4.9791570000     -1.5110430000                 
C       -2.9466750000     -3.0339150000     -0.8642550000                 
C       -1.5881710000     -3.6972860000     -0.5632610000                 
H       -0.8184280000     -3.1474470000     -1.1257040000                 
H       -1.6872230000      1.5186740000     -0.7972690000                 
C       -3.1506850000     -2.7058190000     -2.3620880000                 
H       -4.1249440000     -2.1993420000     -2.4679960000                 
H       -2.3983240000     -1.9477200000     -2.6371100000                 
C       -3.0847450000     -3.8623480000     -3.3472240000                 
H       -2.0616030000     -4.2503120000     -3.4525040000                 
H       -3.4055420000     -3.5255690000     -4.3449410000                 
H       -3.7369610000     -4.7023390000     -3.0584950000                 
C       -1.4621720000     -5.1960150000     -0.8001130000                 
H       -0.4717440000     -5.5427180000     -0.4666900000                 
H       -1.5682380000     -5.4781300000     -1.8555910000                 
H       -2.2088040000     -5.7712070000     -0.2301480000                 
H       -1.3564900000     -3.4912340000      0.4953540000                                     