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,.276;-.0084,-1.0639,-.9132;1.2123,-1.7532,-1.2245;-1.2284,-1.7736,-1.1782;-2.3958,-.7918,-1.1866;-3.3786,-1.2904,-1.2079;-2.3141,-.1392,-2.0713;2.3619,-.7521,-1.2768;2.2353,-.1007,-2.1571;2.2027,.3493,.1935;.0211,1.6593,1.8059;.0337,2.3485,2.7358;.0033,.5651,.4204;-.0318,1.8447,-.7985;-.0559,2.6586,-1.621;-3.2823,1.7452,-.0658;-4.3178,1.4357,-.2731;3.25,1.7976,-.1866;2.8109,2.3456,-1.0325;1.4696,-2.5625,-.4922;1.1306,-2.267,-2.2031;3.3513,-1.2342,-1.3362;-1.4443,-2.5867,-.4369;-1.1753,-2.2862,-2.1594;3.1628,-.5041,1.4995;4.2162,-.6419,1.2109;-3.0959,-.5522,1.6182;-2.6168,-1.5252,1.7974;.0197,-1.0799,.5999;.0336,-.7759,1.4976;-4.1572,-.7071,1.3696;-3.0197,.0371,2.544;-2.8834,2.2987,-.9279;-3.2729,2.4175,.805;2.7061,-1.4848,1.6944;3.1122,.0826,2.4287;3.2629,2.4691,.6847;4.2818,1.5044,-.4328;/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_5_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 359 ENuc 2008.1402844930 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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