156
TaAu2H middle_H PBE0 TaAu / def2-SVPD // CHN / def2-SVPD
Au       1.2878890000     -0.7285660000      0.5914290000                 
Au      -1.3071590000     -0.5705130000     -0.1367560000                 
Ta      -0.2975480000      1.8831350000     -0.7134840000                 
N       -4.1531990000     -1.4059950000      0.5780210000                 
N        4.2584070000     -1.3196980000      0.7408230000                 
C        3.1304770000     -1.0066630000      1.3667700000                 
C       -4.2774270000     -0.2965670000      1.4844390000                 
C        4.3963130000     -1.2016090000     -0.6899230000                 
C        0.8773110000      4.2851180000      0.9032470000                 
C       -0.3958810000      4.7628920000      0.5210230000                 
C        1.9258950000      5.1802880000      1.0911230000                 
H        2.9094120000      4.8049100000      1.3897810000                 
C       -4.9095520000      0.8838660000      1.0289930000                 
C       -3.7486850000     -0.3817540000      2.7896290000                 
C       -3.1007880000     -1.5593590000     -0.2172190000                 
C        4.9641260000     -0.0188180000     -1.2201120000                 
C       -1.4138970000      3.7070520000      0.3269310000                 
H       -2.3833890000      4.0281910000     -0.0626740000                 
C       -0.1668610000      2.1578670000      1.6505200000                 
H       -0.0556300000      1.3178990000      2.3369100000                 
C        0.9590140000      2.8129830000      1.0029840000                 
H        1.9411900000      2.3909490000      1.2244660000                 
C        3.9381700000     -2.2344080000     -1.5406830000                 
C       -4.5443950000     -3.4483750000     -0.4976650000                 
H       -4.1136040000     -4.2749780000      0.0876400000                 
H       -5.2657980000     -3.8928700000     -1.1989440000                 
C       -0.7056660000      1.4645840000     -3.1912530000                 
C       -1.4171000000      2.6335170000      1.2837580000                 
H       -2.3340650000      2.1392810000      1.6133250000                 
C        1.7271230000      6.5521660000      0.8723730000                 
H        2.5606350000      7.2488800000      0.9949310000                 
C       -6.5432790000     -1.9063850000     -0.0667490000                 
H       -6.4633840000     -1.5150580000     -1.0882820000                 
H       -6.9234580000     -1.1083090000      0.5865100000                 
H       -7.2890000000     -2.7148610000     -0.0773060000                 
C        1.4916390000      1.6938750000     -2.0376950000                 
H        2.4705860000      1.2612440000     -1.8496230000                 
C       -5.2214630000     -2.4590520000      0.4643970000                 
C       -0.5935300000      6.1274620000      0.3295420000                 
H       -1.5815010000      6.4960100000      0.0374190000                 
C        4.4622010000      2.3542120000     -0.5150700000                 
H        4.4457530000      2.7259720000     -1.5519520000                 
H        4.7922160000      3.1827660000      0.1308950000                 
H        3.4336880000      2.0938910000     -0.2332040000                 
C        0.8617760000     -0.4098880000     -3.2686170000                 
H        1.8269680000     -0.8315720000     -2.9842690000                 
C        5.4003370000      1.1578340000     -0.3635300000                 
H        5.3310390000      0.8442130000      0.6832640000                 
C       -2.9180450000     -1.5529570000      3.2816930000                 
H       -2.8848380000     -2.3041850000      2.4793360000                 
C       -1.6088380000      0.6924620000     -3.9548100000                 
H       -2.5804050000      1.1241110000     -4.2078880000                 
C       -5.3261300000      1.0944100000     -0.4154770000                 
H       -5.2388440000      0.1308140000     -0.9287190000                 
C       -5.4943300000     -3.0987600000      1.8217410000                 
H       -6.2384080000     -3.9001510000      1.7001470000                 
H       -5.8985830000     -2.3652730000      2.5351980000                 
H       -4.5864690000     -3.5432030000      2.2492640000                 
C       -5.0768020000      1.9365200000      1.9336040000                 
H       -5.5588590000      2.8568720000      1.5962840000                 
C        5.3580530000     -1.8871080000      1.6023540000                 
C        0.5623660000      0.9082190000     -2.8600840000                 
C       -1.0495160000      2.7660230000     -2.6186150000                 
H       -2.0247380000      3.1942280000     -2.8521260000                 
C       -1.4727380000     -1.1200830000      3.5339850000                 
H       -1.4117100000     -0.3533630000      4.3228570000                 
H       -1.0164500000     -0.7203280000      2.6170620000                 
H       -0.8717730000     -1.9845620000      3.8554710000                 
C       -0.0279490000     -1.1336110000     -4.0378920000                 
H        0.2284670000     -2.1450170000     -4.3626350000                 
C        0.0688920000      3.6539090000     -2.3440270000                 
H       -0.1049260000      4.7236010000     -2.2119070000                 
C        4.7888050000     -1.6680770000      3.0162140000                 
H        4.8234950000     -2.6023570000      3.5940660000                 
H        5.4069440000     -0.9424490000      3.5633210000                 
C        5.5589930000     -3.3654550000      1.2799560000                 
H        6.3221520000     -3.7836530000      1.9529320000                 
H        5.9131580000     -3.4932810000      0.2475660000                 
H        4.6360270000     -3.9440060000      1.4081450000                 
C       -3.9438880000      0.7027710000      3.6529740000                 
H       -3.5415860000      0.6531040000      4.6675630000                 
C        6.8447420000      1.5775840000     -0.6404990000                 
H        7.5449750000      0.7324080000     -0.5781910000                 
H        7.1643720000      2.3403670000      0.0866790000                 
H        6.9496270000      2.0222290000     -1.6424190000                 
C        3.1206850000      0.2136400000      3.5498720000                 
H        2.0630960000      0.4888540000      3.4031780000                 
H        3.2545750000      0.0616410000      4.6352860000                 
C       -3.5028910000     -2.1981560000      4.5397620000                 
H       -2.9250290000     -3.0949960000      4.8130990000                 
H       -4.5527640000     -2.4955070000      4.4093170000                 
H       -3.4589030000     -1.5090100000      5.3977950000                 
C        1.3114630000      3.1278870000     -2.0718670000                 
H        2.1079520000      3.7870350000     -1.7200400000                 
C        0.4746230000      7.0227990000      0.4937720000                 
H        0.3194200000      8.0908590000      0.3199750000                 
C        4.1235730000     -2.0797710000     -2.9195650000                 
H        3.7816020000     -2.8713550000     -3.5905780000                 
C        4.6992070000     -0.9356900000     -3.4550750000                 
H        4.8171410000     -0.8336060000     -4.5363360000                 
C       -6.7675140000      1.5805630000     -0.5599510000                 
H       -7.4827090000      0.9252680000     -0.0411910000                 
H       -7.0509300000      1.6193860000     -1.6234340000                 
H       -6.8943470000      2.5968750000     -0.1552660000                 
C        5.0985000000      0.0892630000     -2.6078670000                 
H        5.5219760000      1.0028840000     -3.0312290000                 
C       -4.6169550000      1.8452380000      3.2417770000                 
H       -4.7551640000      2.6804130000      3.9323900000                 
C        6.6960910000     -1.1833910000      1.4060650000                 
H        6.6703110000     -0.1338740000      1.7247460000                 
H        7.0209120000     -1.2277370000      0.3566430000                 
H        7.4551000000     -1.6967620000      2.0144520000                 
C        3.2067960000     -3.4779930000     -1.0621880000                 
H        3.1342480000     -3.4229140000      0.0317480000                 
C        1.7735160000     -3.5258850000     -1.5997030000                 
H        1.2011050000     -2.6297400000     -1.3203160000                 
H        1.2431560000     -4.3967720000     -1.1830970000                 
H        1.7592270000     -3.6216240000     -2.6973970000                 
C        3.3397730000     -1.1555710000      2.8651270000                 
C       -1.2651890000     -0.5714770000     -4.3963770000                 
H       -1.9662320000     -1.1439700000     -5.0086460000                 
C        2.3044110000     -2.1206510000      3.4829650000                 
H        2.5079240000     -2.1606600000      4.5675840000                 
H        1.3138070000     -1.6547050000      3.3683930000                 
C       -4.3561120000      2.0444310000     -1.1175380000                 
H       -4.3942380000      3.0522280000     -0.6746310000                 
H       -4.6123530000      2.1355950000     -2.1854480000                 
H       -3.3230770000      1.6686110000     -1.0435440000                 
C        2.2442800000     -3.5282810000      2.9182040000                 
H        3.1893300000     -4.0779560000      3.0493320000                 
H        1.9895300000     -3.5090650000      1.8472560000                 
H        1.4599580000     -4.1096070000      3.4260110000                 
C        3.9934610000      1.3613700000      3.0772750000                 
H        5.0680250000      1.1609530000      3.2154630000                 
H        3.7588210000      2.2800240000      3.6348630000                 
H        3.8215440000      1.5738700000      2.0139480000                 
C        3.9419110000     -4.7660930000     -1.4406100000                 
H        3.9498320000     -4.9119090000     -2.5323440000                 
H        3.4337590000     -5.6375750000     -0.9989430000                 
H        4.9863050000     -4.7738390000     -1.1000250000                 
C       -3.4104510000     -2.6824640000     -1.1997180000                 
C       -2.1570200000     -3.5463080000     -1.4490030000                 
H       -1.4742630000     -2.9718010000     -2.0981430000                 
C       -3.8831620000     -1.9446750000     -2.4769370000                 
H       -4.7731790000     -1.3487000000     -2.2217610000                 
H       -3.1044500000     -1.2091920000     -2.7265170000                 
C       -4.1960270000     -2.7911390000     -3.7002060000                 
H       -3.2901710000     -3.2472530000     -4.1247500000                 
H       -4.6423810000     -2.1634460000     -4.4872840000                 
H       -4.9109170000     -3.6013260000     -3.4839440000                 
C       -2.3693930000     -4.9477230000     -2.0078450000                 
H       -1.3987650000     -5.4583430000     -2.1067320000                 
H       -2.8456200000     -4.9588120000     -2.9971260000                 
H       -2.9885530000     -5.5671450000     -1.3400600000                 
H       -1.6225450000     -3.6302560000     -0.4889740000                 
H       -0.1668080000     -1.8289140000      0.5464110000                  