Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p5d1f 10s7p1d 7s4p1d 4s1p 7s4p1d 7s4p1d 5s3p2d1f 4s3p1d 3s2p1d 2s1p 3s2p1d 3s2p1d 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 Fe P P N N H H H C H C H H C C H C H H H H H C O O C C C H H H H H H H C H 1 2 2 3 3 4 4 4 5 4 5 4 4 5 5 4 5 4 4 4 4 4 5 6 6 5 5 5 4 4 4 4 4 4 4 5 4 297.9117219999999 AuxInfo=1/0/N:27,28,11,9,15,36,17,14,26,5,4,25,3,2,29;23,24;1/E:(1,2);;/CRV:5.3,6.3,10-1,11-1,12-1,15.2;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHCC3HCHHHHHC2O1OCCCH2HHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;s17;s3;s3;s2;s2;s1;s23;s1;s25;s26;s26;s14s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:1.1042,.7268,-.0714;-.1023,2.441,-.7775;2.4459,.1162,-1.7554;-.1635,.6989,1.378;1.662,-.9556,.7208;-.6019,-.4574,3.1001;1.8257,-1.6054,2.7382;.8988,.4882,3.1459;.2546,-.1238,2.4862;.4027,-2.2051,1.8775;1.0685,-1.3231,1.9811;-2.1706,.876,1.9398;2.8095,-2.6899,.5646;-1.4497,.9833,1.1087;2.5253,-1.7386,.0851;-1.6363,3.1168,.9935;-1.6171,2.2638,.2978;-2.549,2.2889,-.2849;1.7987,-.0797,-3.0113;3.5293,.9107,-2.2342;-.6108,2.4997,-2.0981;.1947,3.8264,-.6213;2.3537,1.6294,.7045;3.1808,2.2295,1.2303;-.446,-.0891,-1.2517;-1.5687,-.602,-.9155;-2.754,-.2646,-1.7993;-1.5669,-1.9903,-.3206;-1.9324,.1083,.2832;-2.7335,.7946,-2.0898;-2.677,-.8595,-2.726;-3.7166,-.5013,-1.3236;-.8268,-2.0483,.4851;-2.5564,-2.2938,.05;-1.2471,-2.6996,-1.1025;3.079,-1.413,-1.1388;3.7932,-2.0584,-1.6486;/R:/0/N:27,28,11,9,15,36,17,23,14,26,1,5,4,24,25,3,2,29/E:(1,2)/CRV:5.3,6.3,8.2,14.1,16.4,17.4,18.2 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 1097 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-6_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2215.9335972360 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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