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:45nTaNNNNC3HHC3HCHHHCHHHCHHHCHHHCHHHCHHHCHHCHHHHCHH/rB:s1;s1;s1;s1;;s6;s6;s6;s9;s1s9;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:.0626,.0964,.2162;-.0524,-1.6188,-.8781;-1.9754,.0039,.4689;2.134,.0387,.0758;-.1249,1.7132,-.9646;.005,-1.2542,2.4461;-1.0736,-1.4156,2.4611;.6319,-2.1387,2.5793;.5636,-.0025,2.6372;1.6409,.0061,2.8214;.0015,1.2577,2.331;-1.0646,1.4372,2.4905;.6417,2.1326,2.4749;-3.1653,-1.2305,1.7083;-2.7594,-1.187,.6761;-2.1593,-2.0905,.5137;-3.6326,-1.2178,-.0047;-3.6905,1.1666,.0607;-2.7903,1.1709,.706;-3.1538,1.2082,1.7542;-2.2297,2.0947,.515;4.0338,.6421,.783;3.3048,-.1888,.8776;3.8413,-1.108,.5618;3.0799,-.3039,1.9439;3.321,.869,-1.4739;2.553,.0862,-1.3149;2.9969,-.8774,-1.6356;1.7139,.3017,-1.99;1.6687,-2.4789,-.0379;.8148,-2.7516,-.6726;1.2102,-3.1347,-1.6344;.2842,-3.5955,-.1842;-1.6669,-2.8046,-1.6035;-1.0632,-1.9102,-1.862;-1.7565,-1.0674,-1.9861;-.6015,-2.1136,-2.8488;-1.1479,1.9399,-1.9535;-.7068,2.0458,-2.9644;-1.7191,2.8685,-1.7529;-1.8623,1.1065,-1.9825;.2534,3.7461,-.5121;.7781,2.837,-.8665;1.2258,3.0797,-1.8505;1.5957,2.6206,-.1656;/R:/0/N:6,15,19,23,27,31,35,38,43,9,11,3,4,2,5,1/E:(2,3,4,5,6,7,8,9)(12,13,14,15)/CRV:1.3,10.3 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_dhs_freq HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 387 ENuc 1448.4663340470 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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