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:.9404,-1.6984,-.5171;.9351,-1.4198,.8677;1.8782,-.3912,1.1205;2.4581,-.0275,-.1153;1.873,-.8269,-1.1304;.1336,.5317,-.3289;-1.5669,.5466,1.327;-2.174,-.1454,.3523;-2.9893,-.9661,-.2682;-.9304,.5387,-1.6454;.6083,2.3526,-.0674;2.1027,.0505,2.0909;.3153,-1.9208,1.6114;3.2039,.7503,-.2718;2.0943,-.7741,-2.1952;.3125,-2.4258,-1.0286;-1.0898,.0247,2.1608;-1.5779,.3761,-2.4149;1.3939,2.7147,.4657;.178,3.1098,-.5903;-1.6676,1.6335,1.3894;-3.9156,-1.2625,.236;-2.7804,-1.3655,-1.2605;/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_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 96 Dim 231 ENuc 832.8900610759 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 1.2042 1.2023 0.3018 1.0096 1.1918 0.3347 1.0168 1.2318 0.2600 1.0108 1.1894 0.3126 1.0134 0.3483 1.0117 0.3901 0.2472 1.9243 1.2000 1.5617 0.9169 0.8893 2.0273 0.1767 0.9353 0.9163 0.9360 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 -0.025821890 -1269.947146242169 -2.52352 2.00222 -0.52130 -1.38486 1.38041 -0.00446 2.19404 -1.82008 0.37396 0.64158 1.63076 298.15 1.00 184.10 -1269.94714624 0.18135268 0.00954972 0.00141627 0.00141627 -1269.75341130 0.01238226 0.18135268 0.19373494 -1269.75341130 0.00094421 -1269.75246709 0.00000000 0.01610840 0.01433225 0.01973559 0.05017624 -1269.75246709 -0.05017624 -1269.80264333 0.14450291