98
1Cu-TaCuH2 PBE0 TaCu / def2-TZVPD // CHN / def2-SVPD
Ta       1.6472100000      0.0089350000      0.0259420000                 
Cu      -0.9341040000      0.7143430000      0.0402330000                 
N       -3.7531900000      0.2910430000     -0.0283190000                 
C       -3.3237130000     -0.9934870000      2.5907600000                 
H       -3.6127930000      0.0414910000      2.3814880000                 
C       -3.2908840000     -1.7433050000      1.2715080000                 
C       -3.2618350000     -1.8122100000     -1.1901580000                 
C       -3.4634610000     -1.1182840000      0.0200890000                 
C        4.4413210000     -1.9032680000      1.4119140000                 
H        4.4546820000     -1.8636870000      2.5022360000                 
C        4.3866150000      1.3802350000      0.6490930000                 
C       -2.9654050000     -3.1759060000     -1.1195450000                 
H       -2.8026440000     -3.7330780000     -2.0426830000                 
C       -2.7773780000      1.1643520000      0.0131030000                 
C       -2.9930120000     -3.1089940000      1.2822480000                 
H       -2.8520350000     -3.6143440000      2.2381510000                 
C        4.3927670000     -1.9583050000     -1.3758400000                 
H        4.3682580000     -1.9614970000     -2.4666760000                 
C        5.5973760000     -1.9899640000     -0.7043320000                 
H        6.5325560000     -2.0155250000     -1.2643990000                 
C       -4.3373720000     -1.5846930000      3.5709670000                 
H       -5.3407790000     -1.6626450000      3.1342460000                 
H       -4.4039310000     -0.9592050000      4.4717520000                 
H       -4.0369600000     -2.5912320000      3.8936710000                 
C        3.0545640000      1.3813080000      1.2986860000                 
H        3.0403270000      1.3282890000      2.3892250000                 
C       -5.1516230000      0.8405390000     -0.0865720000                 
C       -1.9304930000     -0.9380870000      3.2230910000                 
H       -1.5636240000     -1.9458280000      3.4650490000                 
H       -1.9621620000     -0.3619320000      4.1580260000                 
H       -1.2048150000     -0.4598850000      2.5530720000                 
C        1.9291610000     -1.6947420000      1.4737500000                 
H        1.9456200000     -1.6838370000      2.5611970000                 
C        5.6218370000     -1.9625110000      0.7006700000                 
H        6.5759780000     -1.9671830000      1.2284170000                 
C        2.9946690000      1.3370640000     -1.3499540000                 
H        2.9313410000      1.2501520000     -2.4365700000                 
C        4.3547370000      1.3569810000     -0.7619210000                 
C       -2.8445570000     -3.8261610000      0.1021010000                 
H       -2.6047660000     -4.8898220000      0.1346250000                 
C       -4.8633330000      2.3323240000     -0.3282810000                 
H       -5.0810290000      2.5861860000     -1.3726190000                 
H       -5.5088420000      2.9651000000      0.2937930000                 
C        3.1955280000     -1.8647440000      0.7515310000                 
C       -5.9579130000      0.2094030000     -1.2142560000                 
H       -5.5258180000      0.4232060000     -2.1969820000                 
H       -6.9743170000      0.6220770000     -1.1985700000                 
H       -6.0332130000     -0.8784300000     -1.0877560000                 
C        0.7064850000     -2.1145650000     -0.6063600000                 
H       -0.2414480000     -2.2875860000     -1.1118710000                 
C       -4.2427810000     -1.7848540000     -3.5232180000                 
H       -3.9249880000     -2.8034650000     -3.7853430000                 
H       -4.2880360000     -1.2076730000     -4.4570750000                 
H       -5.2567280000     -1.8491560000     -3.1096520000                 
C        1.8795650000     -1.7505950000     -1.3581180000                 
H        1.8573640000     -1.7847480000     -2.4450310000                 
C        2.0754640000      2.2459230000      0.6787490000                 
H        1.3492970000      2.8212790000      1.2525990000                 
C        3.1705240000     -1.8934340000     -0.6746390000                 
C       -3.2621120000     -1.1335260000     -2.5476250000                 
H       -3.5636290000     -0.0905930000     -2.4021010000                 
C        0.7315180000     -2.0881520000      0.7797250000                 
H       -0.1977800000     -2.2388400000      1.3258200000                 
C        2.0442490000      2.2234910000     -0.7143560000                 
H        1.2945380000      2.7827170000     -1.2737380000                 
C        5.5467680000      1.3642560000     -1.4792340000                 
H        5.5187080000      1.3459470000     -2.5712290000                 
C        5.6098230000      1.4101980000      1.3111580000                 
H        5.6311860000      1.4278220000      2.4033240000                 
C       -3.3656230000      2.5555680000     -0.0151260000                 
C       -5.8852150000      0.5892770000      1.2288950000                 
H       -5.9668110000     -0.4849900000      1.4328660000                 
H       -6.9014670000      0.9958110000      1.1538200000                 
H       -5.3926620000      1.0731840000      2.0789250000                 
C       -1.8514840000     -1.0975440000     -3.1416040000                 
H       -1.1491900000     -0.5773230000     -2.4777020000                 
H       -1.8616110000     -0.5730010000     -4.1068410000                 
H       -1.4682140000     -2.1127350000     -3.3177840000                 
C        6.7761050000      1.3808500000     -0.8066230000                 
H        7.7075430000      1.3683030000     -1.3762980000                 
C        6.8075490000      1.4040840000      0.5836040000                 
H        7.7637350000      1.4097260000      1.1107760000                 
C       -3.2128050000      3.1985670000      1.3874750000                 
H       -3.7466250000      4.1616020000      1.3482680000                 
H       -3.7676610000      2.5793270000      2.1088850000                 
C       -1.8010380000      3.4192530000      1.9117360000                 
H       -1.8391360000      3.8538230000      2.9194880000                 
H       -1.2276000000      4.1108370000      1.2814720000                 
H       -1.2385580000      2.4776160000      1.9734140000                 
C       -2.6507860000      3.4044530000     -1.0805720000                 
H       -3.1337600000      4.3940720000     -1.1094610000                 
H       -1.6159450000      3.5691010000     -0.7491590000                 
C       -2.6071010000      2.7880570000     -2.4717550000                 
H       -2.0984210000      3.4584280000     -3.1762900000                 
H       -3.6088790000      2.5871780000     -2.8778030000                 
H       -2.0491640000      1.8411350000     -2.4553220000                 
H        0.2508270000      0.4951100000     -1.1254970000                 
H        0.2788750000      0.5301120000      1.1930100000                               