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:.4891,.3358,-.0781;-.7045,2.0663,-.7689;1.8963,-.2117,-1.7314;-.7667,.2376,1.365;1.1101,-1.3304,.7224;-1.1586,-.8971,3.114;1.2759,-2.007,2.7312;.3158,.0949,3.1316;-.3182,-.545,2.4879;-.1348,-2.6127,1.8512;.5184,-1.724,1.9752;-2.7412,.5216,1.995;2.4432,-2.9324,.6545;-2.0256,.6434,1.1616;2.0829,-2.0239,.1445;-1.9783,2.772,1.1709;-2.1306,1.9739,.4266;-3.1063,2.1416,-.053;1.3061,-.4902,-3.0012;2.9158,.6689,-2.1985;-1.3226,2.0308,-2.0412;-.3814,3.4548,-.7444;1.7558,1.2315,.684;2.624,1.8308,1.1398;-1.0845,-.4349,-1.2465;-2.2157,-.9191,-.877;-3.3961,-.6186,-1.7825;-2.222,-2.2718,-.2064;-2.574,-.1661,.2651;-3.3108,.3965,-2.1935;-3.383,-1.3238,-2.6313;-4.3611,-.73,-1.267;-1.5891,-2.245,.6884;-3.2353,-2.6038,.062;-1.77,-3.0053,-.8942;2.6497,-1.6627,-1.0634;3.4434,-2.2412,-1.5347;/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_degsm_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2214.6731460162 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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