Orca 5.0.4 RELEASE 1 2 3 4 5 6 10s7p1d 7s4p1d 7s4p1d 4s1p 7s4p1d 14s9p5d1f 4s3p1d 3s2p1d 3s2p1d 2s1p 3s2p1d 5s3p2d1f 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 37 P N C C C H H C H P C O Mn C O C H C H H H H H H C H C H H H H H H H H H H H 1 2 3 3 3 4 4 3 4 1 3 5 6 3 5 3 4 3 4 4 4 4 4 4 3 4 3 4 4 4 4 4 4 4 4 4 4 4 282.998071 AuxInfo=1/0/N:16,27,18,25,4,3,5,8,2,1,10;11,12;14,15;13;29;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;;/CRV:9-1;2*1.1,2.1;;;/rA:38nP4NCCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/rB:;s2;s2;s1s4;s5;s5;s3;s8;s8;;s11;s1s2s10s11;s13;s14;s1;s16;s10;s18;s3;s3;s8;s4;s4;s10;s25;s1;s27;s13;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.1991,.3138,.2769;-.0088,-1.0647,-.9124;1.2118,-1.753,-1.2266;-1.2289,-1.7741,-1.1771;-2.3965,-.7924,-1.1851;-3.3791,-1.2913,-1.2064;-2.315,-.1397,-2.0698;2.3614,-.7517,-1.278;2.2348,-.0993,-2.1576;2.2026,.3482,.1933;.0218,1.6665,1.7987;.0352,2.3632,2.7229;.0032,.5666,.4177;-.0314,1.8442,-.8031;-.0543,2.6598,-1.6241;-3.2826,1.7451,-.0638;-4.319,1.4363,-.2681;3.2525,1.7954,-.1833;2.815,2.3455,-1.0287;1.4702,-2.5641,-.4968;1.1291,-2.2643,-2.2065;3.3508,-1.2339,-1.3381;-1.4447,-2.5873,-.4357;-1.1763,-2.2868,-2.1583;3.1596,-.5085,1.4994;4.2129,-.6486,1.2113;-3.0943,-.5521,1.6202;-2.6152,-1.5251,1.7993;.0202,-1.0781,.602;.0332,-.7718,1.4985;-4.1558,-.707,1.3724;-3.0176,.0375,2.5458;-2.8854,2.2973,-.9276;-3.2703,2.4185,.806;2.7005,-1.4883,1.6935;3.1099,.0777,2.429;3.2654,2.4654,.6892;4.2842,1.5012,-.429;/R:/0/N:16,27,18,25,4,3,5,8,11,14,13,2,12,15,1,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:9.2,10.2,11.7,13.1,14.1,15.4,16.4 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 1070 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-4_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 359 ENuc 2008.1421263746 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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