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,.2758;-.0084,-1.0639,-.9131;1.2124,-1.7533,-1.2242;-1.2283,-1.7737,-1.1782;-2.3957,-.792,-1.1867;-3.3785,-1.2906,-1.208;-2.314,-.1394,-2.0715;2.362,-.7522,-1.2765;2.2355,-.1009,-2.1569;2.2027,.3493,.1936;.0209,1.6594,1.8058;.0334,2.3486,2.7357;.0032,.5651,.4204;-.0317,1.8446,-.7985;-.0558,2.6587,-1.6211;-3.2822,1.7452,-.0662;-4.3178,1.4356,-.2736;3.25,1.7976,-.1865;2.8109,2.3455,-1.0326;1.4696,-2.5625,-.4917;1.1308,-2.2673,-2.2028;3.3514,-1.2343,-1.3358;-1.4443,-2.5868,-.4368;-1.1751,-2.2864,-2.1593;3.1627,-.5039,1.4998;4.2162,-.6417,1.2113;-3.0961,-.552,1.618;-2.6169,-1.5251,1.7973;.0197,-1.0799,.5999;.0335,-.7758,1.4976;-4.1573,-.707,1.3693;-3.0199,.0374,2.5437;-2.8833,2.2986,-.9284;-3.273,2.4175,.8044;2.706,-1.4846,1.6948;3.112,.0829,2.429;3.2628,2.4692,.6847;4.2818,1.5044,-.4327;/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_nebtsh_4_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 359 ENuc 2008.1391235044 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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