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:-2.2097,-.2607,-.0265;-.0322,-1.749,-1.0828;1.223,-2.3072,-1.5191;-1.134,-1.7906,-2.0015;-2.4392,-1.6522,-1.2221;-2.6082,-2.5638,-.6263;-3.314,-1.4963,-1.8731;2.3197,-1.2478,-1.6579;2.0931,-.574,-2.5006;2.2019,-.2229,-.1337;.0091,1.1468,1.4353;.016,1.9103,2.3049;.003,-.0419,.1221;-.0058,1.1704,-1.1572;.0011,1.9513,-2.0138;-3.1899,1.1239,-.7117;-4.2488,.8505,-.8336;3.2171,1.2612,-.4634;2.758,1.8339,-1.2818;1.5861,-3.0769,-.8008;1.1005,-2.8422,-2.4787;3.3253,-1.6754,-1.8127;-1.1554,-2.7475,-2.5616;-1.0965,-.9848,-2.7753;3.2112,-1.1255,1.1016;4.2552,-1.2434,.772;-3.198,-.7498,1.4354;-2.7433,-1.6409,1.8911;-.1022,-1.6881,.4977;.0461,-1.3038,1.3067;-4.2444,-.9671,1.1711;-3.1726,.0631,2.1762;-2.7715,1.4174,-1.685;-3.1119,1.9883,-.0361;2.7695,-2.1173,1.2737;3.1905,-.5765,2.0542;3.2278,1.8973,.434;4.2512,.9984,-.7335;/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_qcits_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 359 ENuc 2014.0002700146 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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