Orca 5.0.4 RELEASE 1 2 3 4 7s4p1d 7s4p1d 4s1p 14s9p5d1f 3s2p1d 3s2p1d 2s1p 5s3p2d1f 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 N C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H C H C H H C H H H 1 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 4 2 2 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 2 3 2 3 3 2 3 3 3 289.1619099999999 AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;30,27,25,28,24,29,26;45,48,43;23/E:(2,3);(3,4)(5,6);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;1.3,3.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s23s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s23;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:1.2361,1.3277,1.4058;1.9908,1.0279,-1.353;2.8871,.738,-.784;2.1976,1.0212,-2.4289;1.3019,2.2337,-.885;.8688,2.3781,.4673;.0628,3.457,.8619;-.239,3.5625,1.9046;-.3491,4.4026,-.0611;-.9709,5.2414,.2567;.0424,4.2729,-1.3994;-.2803,5.0129,-2.1357;.8403,3.2159,-1.7942;1.1454,3.1251,-2.8393;.3204,1.1616,2.5357;.3685,2.0026,3.2474;.5896,.2466,3.0834;-.7206,1.0811,2.1813;2.6278,1.4067,1.8659;3.301,1.5507,1.0128;2.901,.4795,2.3895;2.7544,2.2592,2.5543;.4128,.0014,-.2124;1.8342,-2.5913,1.2363;3.3237,-2.423,1.0006;1.0395,-2.0688,.1123;3.7407,-3.0794,-.3082;2.9273,-2.5071,-1.4603;1.4363,-2.6217,-1.1956;-.3937,-2.0941,.28;1.509,-2.0707,2.1518;1.5906,-3.6619,1.3756;3.5732,-1.3481,.9707;3.8682,-2.8529,1.855;4.816,-2.9342,-.4888;3.5798,-4.1696,-.2406;3.188,-1.4481,-1.6131;3.1532,-3.0263,-2.4037;.8617,-2.0911,-1.9778;1.1104,-3.6794,-1.239;-.8629,-3.0084,-.1055;-.6532,-1.956,1.3431;-1.898,-.9328,-.759;-1.827,-1.5936,-1.6314;-1.6084,.4313,-.9907;-2.0848,1.1948,-.3629;-1.364,.7559,-2.0106;-2.9774,-1.3159,.2142;-2.9417,-2.3705,.52;-2.9516,-.6854,1.1162;-3.9512,-1.1476,-.2721;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,45,2,30,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.8 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 1399 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-2_qcits_freq HFTyp RHF Charge 1 Mult 1 NEL 172 Dim 461 ENuc 2189.5313763027 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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