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:27,28,11,9,15,36,14,26,17,5,4,25,3,2,18;23,24;1/E:(1,2);;/CRV:5.3,6.3,7.3,10-1,11-1,15.2;1.1,2.1;/rA:37nFeP4P4NNHHHCHCHHC3C3HCH2HHHHC2O1O3CCCHHHHHHHC3H/rB:s1;s1;s1;s1;;;;s4s6s8;;s5s7s9s10;;;s4s12;s5s13;;s2s14s16;s17;s3;s3;s2;s2;s1;s23;s1s18;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s3s15;s36;/rC:-.6749,-.0287,-.1715;-.6084,-1.63,-1.7261;-.699,1.9125,-1.2766;-.3371,-1.4683,1.1022;-.2893,1.0702,1.3789;.0232,-1.7477,3.1741;-.2354,.8553,3.4926;-1.551,-1.0243,2.7251;-.4761,-1.0535,2.4751;1.2114,.27,2.6381;.1074,.3594,2.5646;.639,-3.2777,1.3863;.0712,2.9772,2.1473;.2441,-2.5325,.6761;-.1827,2.3886,1.2503;.9281,-3.5926,-1.1113;.5473,-2.6368,-.7383;1.3075,-1.5515,-.7386;.2481,2.0873,-2.3269;-1.8449,2.3685,-1.9933;.1031,-1.432,-2.9355;-1.6705,-2.4351,-2.2297;-2.403,-.0126,.051;-3.5456,-.0244,.1583;1.3181,-.2191,-.6416;2.4134,.4192,-.0462;3.3468,-.604,.5898;3.136,1.2764,-1.076;2.0491,1.0928,.7515;2.8205,-1.1942,1.3557;3.7354,-1.3008,-.1716;4.2077,-.1157,1.0712;2.4622,2.0555,-1.4609;4.0182,1.7733,-.6421;3.4671,.6545,-1.9232;-.3661,3.0406,.0458;-.3258,4.1257,-.041;/R:/0/N:27,28,11,9,15,36,14,23,26,17,1,5,4,24,25,3,2,18/E:(1,2)/CRV:5.3,6.3,7.3,8.2,14.1,15.3,16.4,17.4,18.2 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-5_degsm_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2219.5062290496 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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