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:-2.1828,-.235,-.1047;-.0148,-1.6426,-1.2119;1.2211,-2.2838,-1.564;-1.1809,-2.1926,-1.8509;-2.4843,-1.4939,-1.4285;-3.2338,-2.2157,-1.0688;-2.9439,-.9662,-2.2778;2.3506,-1.2596,-1.6654;2.175,-.6077,-2.5368;2.211,-.1796,-.1832;-.0301,1.103,1.4286;-.0731,1.7887,2.3605;.0071,.0104,.0424;.0113,1.3575,-1.1061;.0801,2.2995,-1.7766;-3.2262,1.1867,-.5914;-4.2784,.8949,-.7294;3.2534,1.2809,-.5294;2.8171,1.8486,-1.3635;1.5245,-3.0781,-.8354;1.1279,-2.8084,-2.5349;3.3479,-1.7204,-1.7643;-1.288,-3.2829,-1.6493;-1.0921,-2.1183,-2.958;3.1821,-1.0576,1.0987;4.238,-1.1668,.8063;-3.0881,-.8841,1.3517;-2.628,-1.8327,1.6645;-.1004,-1.6264,.3578;.1901,-1.2684,1.1767;-4.1558,-1.0468,1.1384;-2.9878,-.1696,2.1824;-2.8375,1.6163,-1.5254;-3.1651,1.9601,.1891;2.7446,-2.0528,1.2595;3.1207,-.5033,2.0468;3.2615,1.932,.3575;4.2867,.9953,-.7774;/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_degsm_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 359 ENuc 2006.4322663122 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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