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:-1.2874,-.0567,-.4049;-1.2616,-1.7118,-1.9106;-1.287,1.89,-1.4995;-.9806,-1.5072,.8779;-.9326,1.0304,1.1647;-.6796,-1.7945,2.958;-.9037,.8082,3.2773;-2.2325,-1.0513,2.468;-1.1518,-1.0937,2.2473;.5469,.2097,2.4364;-.5557,.3116,2.3516;.0396,-3.2885,1.19;-.544,2.9289,1.9405;-.3564,-2.5547,.4687;-.7947,2.3462,1.0388;.3615,-3.6061,-1.3123;-.0376,-2.6566,-.9422;.7013,-1.5555,-.9495;-.3399,2.0629,-2.5495;-2.4296,2.3617,-2.2115;-.6793,-1.6268,-3.2005;-2.3567,-2.5673,-2.2245;-3.0151,.0156,-.1896;-4.1538,.0817,-.0605;.7029,-.2365,-.8409;1.7946,.4115,-.2498;2.7604,-.61,.3398;2.4835,1.3125,-1.2648;1.433,1.0533,.5754;2.2584,-1.2373,1.0929;3.1532,-1.2729,-.449;3.6164,-.1173,.8261;1.7893,2.088,-1.6188;3.3594,1.8172,-.8268;2.8177,.7216,-2.1328;-.9496,3.0046,-.1665;-.8889,4.0893,-.2489;/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_nebtsh_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2218.9507546693 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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