Orca 5.0.4 RELEASE 1 2 3 4 7s6p5d1f 7s4p1d 7s4p1d 4s1p 6s3p2d1f 3s2p1d 3s2p1d 2s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Ta N N N N C H H C H C H H H C H H H C H H H C H H H C H H H C H H H C H H C H H H H C H H 1 2 2 2 2 3 4 4 3 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 4 4 4 4 3 4 4 1 Ta ECP Def2-ECP 0 Ta 1 369.0923999999998 AuxInfo=1/0/N:6,11,9;31,35,2;15,19,3;23,27,4;38,43,5;1/E:5*(1,2);/CRV:1.3,2.3,3.3;4*3-1;/rA:45nTaNNNNC3HHCHC3HHHCHHHCHHHCHHHCHHHCHHHCHHCHHHHCHH/rB:s1;s1;s1;s1;;s6;s6;s1s6;s9;s9;s11;s11;;s3s14;s15;s15;;s3s18;s19;s19;;s4s22;s23;s23;;s4s26;s27;s27;;s2s30;s31;s31;;s2s34;s35;s35;s5;s38;s38;s38;;s5s42;s43;s43;/rC:.0319,-.0026,.1162;-.1293,-1.6713,-1.0163;-2.0092,.0169,.3661;2.1035,-.0024,-.0361;-.1097,1.6603,-1.0331;-.034,-1.2324,2.2784;-1.108,-1.4009,2.3774;.5991,-2.112,2.4183;.5294,.0249,2.5249;1.6077,.021,2.7025;-.0242,1.2815,2.2716;-1.0984,1.4571,2.3509;.6138,2.1598,2.3954;-3.1999,-1.1881,1.6363;-2.8154,-1.1564,.5954;-2.2399,-2.0745,.424;-3.703,-1.1686,-.0673;-3.6886,1.2139,-.0914;-2.8039,1.2016,.5749;-3.1924,1.2519,1.6135;-2.2179,2.1109,.3929;3.9216,.91,.538;3.2916,.0267,.7716;3.9294,-.8636,.5923;3.0809,.0598,1.8464;3.1195,.8694,-1.6835;2.5162,-.0248,-1.4292;3.1417,-.913,-1.6483;1.6567,-.0488,-2.1124;1.5939,-2.5551,-.2013;.7569,-2.801,-.8686;1.1768,-3.1117,-1.8458;.2296,-3.6807,-.4472;-1.7367,-2.8435,-1.7633;-1.1506,-1.9318,-1.9984;-1.8548,-1.0926,-2.0733;-.7036,-2.0891,-3.0001;-1.1297,1.9216,-2.0162;-.6811,2.0722,-3.0182;-1.7123,2.8372,-1.7865;-1.838,1.0855,-2.0884;.262,3.6694,-.4693;.782,2.7861,-.8928;1.1965,3.0939,-1.8733;1.6223,2.5375,-.2306;/R:/0/N:6,11,15,19,23,27,31,35,38,43,9,3,4,2,5,1/E:(1,2)(3,4,5,6,7,8,9,10)(12,13,14,15)/CRV:1.3,2.3 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1143 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-15_degsm_freq HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 387 ENuc 1448.6482853392 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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