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:-1.2873,-.0566,-.405;-1.2617,-1.7119,-1.9104;-1.2865,1.89,-1.4999;-.9809,-1.5069,.878;-.9325,1.0307,1.1645;-.6803,-1.794,2.9583;-.904,.8088,3.2771;-2.233,-1.0505,2.4679;-1.1522,-1.0931,2.2474;.5466,.21,2.4366;-.5559,.312,2.3515;.0386,-3.2885,1.1906;-.5436,2.9293,1.94;-.357,-2.5547,.4691;-.7943,2.3464,1.0383;.3608,-3.6066,-1.3116;-.0381,-2.6569,-.9418;.7011,-1.556,-.9492;-.3394,2.0627,-2.5499;-2.429,2.3617,-2.212;-.6791,-1.6272,-3.2003;-2.357,-2.5671,-2.2244;-3.015,.0159,-.1897;-4.1536,.0819,-.0604;.7031,-.2369,-.8407;1.7948,.4109,-.2495;2.7611,-.6108,.3389;2.4831,1.3129,-1.264;1.4334,1.052,.5764;2.2594,-1.2388,1.0918;3.1536,-1.2731,-.4505;3.6173,-.1184,.8252;1.7886,2.0886,-1.617;3.3591,1.8173,-.826;2.817,.7228,-2.1327;-.949,3.0047,-.1671;-.8881,4.0894,-.2497;/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_noew_freq HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 363 ENuc 2218.9466630189 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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