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:.9587,-1.6704,-.5107;.9259,-1.4093,.8772;1.866,-.3863,1.162;2.4718,-.0085,-.057;1.9054,-.7934,-1.0938;.1535,.5589,-.3108;-1.5755,.5612,1.3127;-2.1683,-.1129,.3163;-2.9793,-.9209,-.3263;-.887,.5834,-1.6464;.6292,2.375,-.0214;2.0718,.0424,2.1424;.29,-1.9181,1.6017;3.2221,.7695,-.1884;2.1481,-.7273,-2.1532;.3393,-2.3892,-1.0441;-1.1194,.024,2.1484;-1.5228,.433,-2.428;1.4053,2.7288,.5309;.2096,3.1397,-.5421;-1.6712,1.6477,1.3897;-3.915,-1.2169,.1606;-2.7582,-1.3104,-1.3198;/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_nebtsh_freq HFTyp RHF Charge 0 Mult 1 NEL 96 Dim 231 ENuc 832.9737702293 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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