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:-.6669,-.0446,-.1985;-.64,-1.6981,-1.7068;-.681,1.9036,-1.2884;-.3584,-1.4951,1.0845;-.3122,1.0411,1.3722;-.0464,-1.7834,3.1619;-.2498,.8202,3.4847;-1.601,-1.037,2.6819;-.5218,-1.0814,2.4548;1.183,.2143,2.6201;.0798,.3217,2.5531;.6665,-3.2738,1.3954;.0397,2.9421,2.1572;.2666,-2.5416,.6745;-.1996,2.3597,1.2521;.9848,-3.5918,-1.1062;.5827,-2.6434,-.7369;1.32,-1.5424,-.7457;.2695,2.0937,-2.3324;-1.8269,2.3591,-2.0054;-.0491,-1.6079,-2.9925;-1.7343,-2.5517,-2.0302;-2.3935,.0286,.0235;-3.5309,.0987,.1612;1.3231,-.2216,-.6391;2.4151,.4224,-.044;3.3705,-.6028,.5566;3.1176,1.3133,-1.0586;2.0519,1.0709,.7755;2.8576,-1.2251,1.3064;3.766,-1.2707,-.227;4.2252,-.115,1.05;2.4282,2.0838,-1.4322;3.986,1.8243,-.6126;3.4646,.7134,-1.9154;-.3683,3.0195,.0496;-.3277,4.1052,-.0291;/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_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2218.8056043665 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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