Orca 5.0.4 RELEASE 1 2 3 4 7s4p1d 14s9p5d1f 7s4p1d 4s1p 3s2p1d 5s3p2d1f 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 C C C C C Ti C C C N N H H H H H H H H H H H H 1 1 1 1 1 2 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 171.966 AuxInfo=1/0/N:1,2,5,3,4;7,9,8;11;10;6/E:(1,2,3,4,5);(1,2);;;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,2.3,3.2;1-1;1.1;/rA:23nCCC3CCTiCC2C3N2NHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s4s5;s6;s7;s8;s6;s6;s3;s2;s4;s5;s1;s7;s10;s11;s11;s7;s9;s9;/rC:.8589,-1.7303,-.3285;.9173,-1.4169,1.0487;1.8736,-.3881,1.2323;2.4006,-.0597,-.0381;1.7716,-.8846,-1.0046;.0824,.5129,-.1704;-1.6682,.4597,1.4218;-2.25,-.1796,.395;-3.0672,-.9564,-.2778;-.942,.5514,-1.5184;.5515,2.3245,.155;2.1404,.0793,2.1796;.3315,-1.8957,1.8332;3.1409,.7112,-.2467;1.9474,-.8619,-2.0786;.2052,-2.4675,-.7917;-1.2304,-.1058,2.2484;-1.5048,.408,-2.3555;1.3285,2.6691,.7118;.1203,3.1007,-.3385;-1.7657,1.5431,1.5331;-4.0082,-1.2561,.1963;-2.8466,-1.3173,-1.282;/R:/0/N:9,8,7,3,2,4,1,5,10,11,6/E:(5,6)(7,8)/CRV:1.3,2.2,4.3,9.2,11.7 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 711 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-3_degsm_freq HFTyp RHF Charge 0 Mult 1 NEL 96 Dim 231 ENuc 832.7730677452 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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-0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.2023 1.2005 0.3079 1.0100 1.1994 0.3301 1.0160 1.2261 0.2605 1.0109 1.1905 0.3227 1.0123 0.3440 1.0110 0.3975 0.2467 1.9140 1.2012 1.5534 0.9162 0.8900 2.0294 0.1818 0.9350 0.9170 0.9359 0.9510 0.9540 0 1 0 4 0 5 0 15 1 2 1 5 1 12 2 3 2 5 2 11 3 4 3 5 3 13 4 5 4 14 5 6 5 7 5 9 5 10 6 7 6 16 6 20 7 8 7 9 8 21 8 22 9 17 10 18 10 19 -0.025772030 -1269.946965286637 -2.57500 2.05741 -0.51759 -1.42973 1.41173 -0.01800 1.96703 -1.64017 0.32686 0.61243 1.55666 298.15 1.00 184.10 -1269.94696529 0.18131720 0.00955722 0.00141627 0.00141627 -1269.75325833 0.01238976 0.18131720 0.19370696 -1269.75325833 0.00094421 -1269.75231412 0.00000000 0.01613071 0.01433384 0.01973559 0.05020014 -1269.75231412 -0.05020014 -1269.80251425 0.14445103