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:-1.2872,-.0567,-.4051;-1.2612,-1.7121,-1.9105;-1.2867,1.8898,-1.5;-.9807,-1.507,.8781;-.9326,1.0306,1.1644;-.6802,-1.7939,2.9583;-.9044,.8089,3.277;-2.233,-1.0507,2.4677;-1.1522,-1.0931,2.2474;.5464,.2101,2.4366;-.5561,.3121,2.3515;.0388,-3.2885,1.1908;-.5441,2.9293,1.9399;-.3568,-2.5548,.4692;-.7947,2.3464,1.0382;.3612,-3.6067,-1.3114;-.0378,-2.657,-.9416;.7014,-1.5561,-.9489;-.3396,2.0627,-2.55;-2.4293,2.3613,-2.2121;-.6784,-1.6274,-3.2002;-2.3565,-2.5673,-2.2247;-3.0149,.0149,-.1898;-4.1535,.0804,-.0599;.7032,-.237,-.8404;1.7948,.4109,-.2492;2.7618,-.6108,.3381;2.4824,1.3139,-1.2634;1.4335,1.0513,.5772;2.2607,-1.2394,1.0908;3.1542,-1.2724,-.4519;3.618,-.1184,.8243;1.7874,2.0896,-1.6155;3.3583,1.8184,-.8254;2.8161,.7246,-2.1327;-.9495,3.0046,-.1672;-.8888,4.0893,-.2498;/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_4_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2218.9416108638 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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