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:.5846,.3754,.0112;-.5898,2.0985,-.7259;1.9292,-.2805,-1.6541;-.6912,.3885,1.4546;1.1115,-1.3037,.8311;-1.161,-.7386,3.1873;1.2459,-1.9361,2.8554;.3564,.1801,3.2318;-.2946,-.4279,2.5753;-.1817,-2.5176,1.9889;.5001,-1.6474,2.0896;-2.6984,.6065,2.0024;2.2462,-3.0492,.7168;-1.9711,.6901,1.1739;1.9762,-2.1032,.2188;-2.1174,2.8241,1.0304;-2.1119,1.9624,.3454;-3.0414,1.9978,-.2402;1.2836,-.4984,-2.9074;3.0208,.4937,-2.1474;-1.0918,2.1453,-2.0495;-.2721,3.4813,-.5896;1.8432,1.2675,.7839;2.677,1.8588,1.309;-.9726,-.4327,-1.1656;-2.1076,-.9181,-.8315;-3.2805,-.5642,-1.7252;-2.1391,-2.3012,-.2253;-2.4636,-.1873,.3584;-3.2391,.4928,-2.0217;-3.2072,-1.1659,-2.6476;-4.2507,-.7811,-1.2556;-1.3943,-2.3743,.5749;-3.1338,-2.5743,.1549;-1.8461,-3.0244,-1.0052;2.5475,-1.8016,-1.0029;3.2626,-2.4609,-1.4933;/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_qcits_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2215.5347482597 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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