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:.6942,-.3611,-.1743;1.4767,-.6947,1.644;2.3439,.5323,-.9537;.6917,-2.2923,-.7782;-.3916,1.4616,.178;-1.3621,-.4855,.2512;2.4998,.0894,2.2902;3.2785,-.5624,2.7335;2.982,.7662,1.5735;2.084,.7059,3.1116;.8666,-1.6303,2.5585;.1294,-2.2637,2.0452;1.6278,-2.2961,3.0111;.3487,-1.1126,3.3897;3.4037,-1.2185,-.4096;3.5354,-.2893,-.9825;4.403,.243,-.5439;3.8102,-.5751,-2.0167;2.773,1.5662,-2.7454;2.5599,1.7563,-1.6744;3.4267,2.3141,-1.2677;1.6859,2.4156,-1.6209;-.255,-2.8981,-1.6812;-.7672,-3.7613,-1.211;-1.0196,-2.1769,-1.9891;.2441,-3.278,-2.5942;1.1547,-4.1492,.1223;1.6576,-3.2696,-.3268;2.2787,-3.6449,-1.1637;2.3293,-2.8481,.4332;-.2226,2.8961,.222;-.0776,3.2757,-.8137;1.0247,3.2373,1.0294;1.8984,2.6827,.6639;1.2481,4.3137,.9767;.8733,2.9624,2.085;-1.428,3.6319,.7996;-1.2228,4.7122,.8305;-2.3379,3.4849,.2008;-1.6318,3.2971,1.8294;-4.2493,-2.337,.0272;-3.5495,-1.5603,-.3181;-4.1029,-.6105,-.3721;-3.229,-1.8232,-1.3348;-2.3632,-1.4558,.6388;-1.8479,-2.4316,.6314;-2.8542,-1.2072,2.0668;-2.0091,-1.1472,2.7664;-3.4158,-.2618,2.1342;-3.5266,-2.0138,2.3978;-2.4801,1.3101,.6886;-1.6044,.8575,.2044;-.241,.3865,-2.5504;.2605,1.3552,-2.6001;.2305,-.4023,-3.148;-1.6261,.382,-2.4104;-2.1431,-.5569,-2.6444;-2.3789,1.352,-1.7537;-2.0173,2.3845,-1.7394;-3.4666,1.243,-1.7166;/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_nebtsh_cc_freq HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 516 ENuc 2372.0006613822 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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