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;30/E:(1,2,3,4)(5,6)(7,8)(10,11);;;;/CRV:;2*1.1,2.1;;/rA:38nP4N4CCCHHCHP4C2O1MnC2O1CHCHHHHHHCHCHHHHHHHHHHH/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;s2;s13;s27;s27;s16;s16;s25;s25;s18;s18;/rC:-2.161,-.1852,-.0282;-.0107,-1.8258,-.9838;1.2593,-2.3261,-1.5524;-1.2518,-2.2627,-1.6542;-2.3633,-1.2171,-1.5542;-3.3596,-1.683,-1.6296;-2.2692,-.4949,-2.3823;2.323,-1.234,-1.6144;2.1264,-.5679,-2.4715;2.1781,-.1466,-.1224;.0251,1.3609,1.2798;.0368,2.1454,2.1325;.0088,.1115,.0481;-.0306,1.1969,-1.3445;-.0547,1.941,-2.2402;-3.2945,1.2168,-.3452;-4.3233,.8877,-.5576;3.2694,1.2642,-.5346;2.8344,1.8115,-1.3835;1.6315,-3.1856,-.9557;1.0667,-2.7199,-2.5685;3.3306,-1.6634,-1.7429;-1.5965,-3.233,-1.236;-1.0215,-2.452,-2.7194;3.1568,-1.0227,1.1576;4.2025,-1.1848,.8526;-3.0659,-1.1182,1.2664;-2.5611,-2.0801,1.4366;-.0532,-2.112,-.0012;.0525,-.8617,1.3465;-4.1208,-1.2918,1.0021;-3.0117,-.5508,2.2074;-2.9061,1.7995,-1.1931;-3.2996,1.8705,.5399;2.677,-1.9869,1.3779;3.1324,-.4279,2.0829;3.2994,1.9472,.3276;4.2945,.9469,-.7801;/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:9.2,10.2,12.4,13.1,14.1,15.4,16.4 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-minim_PROD_pbe0 HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 359 ENuc 2004.1351244017 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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(alpha) 1.000 Maximum AH scaling param. 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