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:.5054,-.2746,-.1307;1.2992,-.6112,1.681;2.1499,.6208,-.9201;.4998,-2.2069,-.7323;-.5778,1.5478,.234;-1.5464,-.3999,.3146;2.3359,.1604,2.3198;3.1182,-.5002,2.7438;2.8107,.8433,1.6038;1.9357,.7691,3.1545;.688,-1.5426,2.5989;-.0627,-2.1652,2.092;1.446,-2.2194,3.0407;.1857,-1.021,3.4369;3.2181,-1.1279,-.3841;3.3435,-.1976,-.9568;4.2126,.3362,-.5228;3.6134,-.4808,-1.993;2.5688,1.658,-2.7117;2.3579,1.8466,-1.64;3.2224,2.4096,-1.2353;1.4802,2.5009,-1.5839;-.4488,-2.8087,-1.6361;-.9645,-3.671,-1.1679;-1.2104,-2.0842,-1.9433;.0491,-3.189,-2.5496;.9541,-4.0657,.1694;1.4609,-3.1881,-.2797;2.0809,-3.5667,-1.1158;2.1344,-2.7694,.4803;-.4065,2.9817,.2813;-.2717,3.3658,-.7542;.8499,3.3168,1.0768;1.7168,2.7572,.7028;1.0793,4.3918,1.0213;.7075,3.0436,2.1341;-1.6037,3.7185,.8746;-1.3927,4.7978,.9085;-2.5201,3.5783,.2843;-1.7984,3.3801,1.9049;-4.4184,-2.2783,.1065;-3.7214,-1.5038,-.2494;-4.2798,-.5582,-.3237;-3.3933,-1.7843,-1.2589;-2.5406,-1.3734,.7113;-2.0152,-2.3441,.7193;-3.0408,-1.1102,2.1335;-2.1996,-1.0233,2.8355;-3.62,-.1742,2.1831;-3.7005,-1.9227,2.4753;-2.6613,1.3954,.7642;-1.79,.9433,.2716;-.4518,.476,-2.4969;.0503,1.4439,-2.5533;.0123,-.3129,-3.1005;-1.8356,.4717,-2.343;-2.3549,-.4668,-2.5733;-2.5829,1.4395,-1.6774;-2.2233,2.4727,-1.6633;-3.6704,1.328,-1.6319;/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_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 516 ENuc 2372.1117414732 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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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 0.019172 -0.160190 -0.176007 -0.170910 -0.131450 -0.142897 0.024649 0.017138 0.038786 0.019654 0.026283 0.044095 0.017757 0.021478 0.045506 0.027977 0.018169 0.023650 0.021600 0.015946 0.016888 0.031610 0.022702 0.015038 0.037451 0.020941 0.018166 0.021258 0.020373 0.037463 0.018749 0.017127 -0.058955 0.036936 0.026797 0.030088 -0.070556 0.032997 0.028546 0.028713 0.028247 -0.067182 0.027763 0.025349 0.021990 0.030553 -0.068893 0.029256 0.024302 0.027939 0.012425 0.139499 -0.177327 0.039107 0.044770 0.014627 0.024482 -0.144318 0.019876 0.014796 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 12.0513 7.6313 7.6333 7.6222 7.4811 7.5075 5.9052 0.9713 0.9211 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44 5 51 6 7 6 8 6 9 10 11 10 12 10 13 14 15 15 16 15 17 18 19 19 20 19 21 22 23 22 24 22 25 26 27 27 28 27 29 30 31 30 32 30 36 32 33 32 34 32 35 36 37 36 38 36 39 40 41 41 42 41 43 41 44 44 45 44 46 46 47 46 48 46 49 50 51 51 57 52 53 52 54 52 55 55 56 55 57 57 58 57 59 -0.079995744 -961.718992996414 -74.61571 75.11867 0.50296 38.58683 -38.95864 -0.37181 17.07680 -16.34477 0.73204 0.96285 2.44738 298.15 1.00 481.46 -961.71899300 0.53481458 0.02725860 0.00141627 0.00141627 -961.15408727 0.03009114 0.53481458 0.56490573 -961.15408727 0.00094421 -961.15314306 0.00000000 0.04810629 0.01630826 0.02109714 0.08551168 -961.15314306 -0.08551168 -961.23865475 0.48033825