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:45nTaNNNNCHHC3HC3HHHCHHHCHHHCHHHCHHHCHHHCHHCHHHHCHH/rB:s1;s1;s1;s1;s1;s6;s6;s6;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:.0635,-.0959,.2178;-.1381,-1.7249,-.9437;-1.973,.0131,.4756;2.1348,-.0525,.0706;-.0438,1.6075,-.8958;.0023,-1.2293,2.3465;-1.0643,-1.4002,2.5126;.6375,-2.1062,2.4995;.5731,.0312,2.6362;1.6509,.018,2.8172;.0215,1.2838,2.4321;-1.056,1.4519,2.4473;.6542,2.166,2.5523;-3.1546,-1.1682,1.7792;-2.7944,-1.1458,.7295;-2.2402,-2.0754,.5478;-3.6967,-1.1437,.0872;-3.6237,1.2397,-.0081;-2.7489,1.2113,.6709;-3.1519,1.2693,1.7035;-2.1436,2.109,.4963;3.8507,1.0902,.5352;3.3093,.1792,.8658;4.0328,-.6576,.7814;3.0881,.3115,1.9309;2.9964,.8379,-1.655;2.5491,-.1194,-1.3207;3.313,-.9078,-1.4722;1.7069,-.3395,-1.9904;1.5796,-2.6337,-.1401;.7586,-2.8528,-.836;1.2018,-3.1088,-1.8187;.2296,-3.7549,-.4702;-1.7419,-2.8792,-1.7137;-1.1658,-1.9564,-1.9266;-1.8752,-1.1191,-1.9626;-.7287,-2.0763,-2.9377;-1.0556,1.8939,-1.8802;-.5954,2.0836,-2.8703;-1.6535,2.7946,-1.63;-1.754,1.0538,-1.9931;.3061,3.5894,-.2235;.8303,2.7376,-.7048;1.2248,3.1084,-1.6718;1.6847,2.4667,-.07;/R:/0/N:11,15,19,23,27,31,35,38,43,9,6,3,4,2,5,1/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_nebtsh_4_freq HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 387 ENuc 1448.4548227744 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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