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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H 1 2 2 2 2 2 3 4 4 4 3 4 4 4 4 3 4 4 4 3 4 4 3 4 4 4 4 3 4 4 3 4 3 4 4 4 3 4 4 4 4 3 4 4 3 4 3 4 4 4 4 3 3 4 4 3 4 3 4 4 1 Ta ECP Def2-ECP 0 Ta 1 443.1525999999998 AuxInfo=1/0/N:33,37,42,47,52,31,45,5,6;53,58,56;7,11,2;16,20,3;23,28,4;1/E:(1,2,3,4)(6,7)(8,9);4*(1,2);/CRV:5.3,8-1,9-1;1.3,2.3,3.3;3*3-1;/rA:60nTaNNNNNCHHHCHHHHCHHHCHHCHHHHCHHCHCHHHCHHHHCHHCHCHHHHC3C3HHC3HC3HH/rB:s1;s1;s1;s1;s1;s2;s7;s7;s7;s2;s11;s11;s11;;s3s15;s16;s16;;s3s19;s20;s20;s4;s23;s23;s23;;s4s27;s28;s28;s5;s31;s31;s33;s33;s33;s31;s37;s37;s37;;s41;s42;s42;s6s42;s45;s45;s47;s47;s47;;s5s6s51;;s53;s53;s53;s56;s56;s58;s58;/rC:.5179,-.2597,-.1181;1.302,-.5903,1.7;2.1652,.636,-.8995;.5215,-2.1926,-.7182;-.5722,1.5623,.2312;-1.538,-.3874,.3077;2.331,.1874,2.3442;3.1179,-.4684,2.7666;2.8012,.877,1.632;1.9247,.7898,3.1807;.6918,-1.527,2.6132;-.0511,-2.1536,2.1003;1.4516,-2.1988,3.0595;.1797,-1.0108,3.4487;3.2356,-1.1096,-.3575;3.3612,-.1789,-.9293;4.2257,.3589,-.4911;3.6369,-.4627,-1.9638;2.5928,1.6725,-2.69;2.3746,1.8614,-1.6198;3.2359,2.4254,-1.21;1.4952,2.5138,-1.5699;-.4267,-2.8061,-1.6143;-.9407,-3.6634,-1.1351;-1.1895,-2.0863,-1.9298;.0715,-3.1975,-2.5231;.9929,-4.0395,.1995;1.4911,-3.1661,-.2667;2.1003,-3.5525,-1.1074;2.1731,-2.7369,.4797;-.4088,2.9973,.2802;-.2654,3.382,-.7538;.8378,3.3399,1.088;1.7148,2.7958,.7149;1.0533,4.4185,1.0459;.6907,3.0518,2.1405;-1.6171,3.7269,.8601;-1.4165,4.8079,.8936;-2.5268,3.5776,.2613;-1.8196,3.389,1.8891;-4.4171,-2.2526,.0984;-3.7154,-1.4822,-.2575;-4.2676,-.5331,-.334;-3.3867,-1.7652,-1.266;-2.5355,-1.3574,.7046;-2.0158,-2.3309,.7152;-3.0343,-1.0902,2.1264;-2.1926,-1.0085,2.828;-3.6069,-.1505,2.1764;-3.6986,-1.899,2.4685;-2.6596,1.4053,.7455;-1.7835,.955,.2595;-.4218,.4784,-2.4977;.0791,1.4469,-2.5531;.0483,-.3124,-3.0937;-1.8069,.4747,-2.355;-2.3254,-.4641,-2.586;-2.5575,1.4471,-1.6993;-2.1926,2.4784,-1.685;-3.6455,1.3409,-1.6619;/R:/0/N:33,37,42,47,7,11,16,20,23,28,52,31,45,2,3,4,5,6,1;53,58,56/E:(1,2,3,4)(5,6,7,8,9,10)(12,13)(14,15,16)(17,18);(1,2)/CRV:11.3;1.3,2.3,3.3 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 1536 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-16_qcits_freq HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 516 ENuc 2371.6610967448 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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