Orca 6.1.1 RELEASE 1 2 3 4 17s11p7d1f 11s6p2d1f 11s6p2d1f 5s1p 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 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 Fe N C H C C C H C C C H C C H C H C C C C H C H C H H C H H H H H H 1 2 3 4 3 3 3 4 3 3 3 4 3 3 4 3 4 3 3 3 3 4 3 4 3 4 4 3 4 4 4 4 4 4 274.0335999999998 AuxInfo=1/0/N:7,18,14,19,20,3,13,16,5,11,23,25,28,9,6,21,10,2;1/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13)(14,15)(16,17);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2;/rA:34nFeN2CHCC3CHC3C3C3HCCHCHCCC3C3HC3HCHHCHHHHHH/rB:;s1;s3;s1;s5;s1s3;s7;s3;s2;;s11;s1s9;s1;s14;s1s6s14;s16;s1s7s13;s1s5s14;s11;s2s11;s20;s10s20;s23;s9s21;s25;s25;s6s10;s28;s28;s5;s13;s19;s18;/rC:.0379,.0084,-.2123;-.2878,.4586,2.2493;-.449,-2.1573,.2405;.2062,-2.8078,.8021;.5173,2.2093,-.463;1.3867,1.7841,.5712;-.3744,-1.902,-1.1589;.3332,-2.3389,-1.847;-1.5503,-1.4376,.7678;.4292,1.4056,2.8599;-1.2695,-.1386,4.339;-1.9541,-.7736,4.8899;-2.1145,-.6803,-.2886;1.8351,.528,-1.3089;2.2908,-.1823,-1.9817;2.1684,.7161,.0631;2.9107,.1589,.6167;-1.4087,-.9849,-1.4883;.8084,1.4546,-1.6357;-.5233,.8389,4.9816;-1.1253,-.2985,2.9634;-.6113,.9845,6.0523;.3389,1.6262,4.2317;.9383,2.4007,4.6969;-1.9249,-1.3429,2.2075;-1.7906,-2.3091,2.7052;-2.9878,-1.0957,2.3049;1.3485,2.242,1.9895;2.352,2.2226,2.4272;1.0139,3.2839,2.0405;-.2225,2.9929,-.3816;-2.9558,-.0076,-.2015;.3437,1.5767,-2.6021;-1.6302,-.599,-2.4715;/R:/0/N:20,11,23,25,28,21,10,9,6,3,13,5,16,7,18,19,14,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(14,15,16,17)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,18.8,19.2 Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.100000 ScalDFX 0.900000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 5.200000 RI-approximation to the Coulomb term is turned on functions 1136 RIJ-COSX (HFX calculated with COS-X)) on IntName FeCp2-ansaMECP2-freq HFTyp UHF Charge 0 Mult 5 NEL 150 Dim 693 ENuc 1834.7243428395 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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