Orca 5.0.4 RELEASE 1 2 3 4 7s4p1d 7s4p1d 4s1p 14s9p5d1f 3s2p1d 3s2p1d 2s1p 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 38 39 40 41 42 43 44 45 46 47 48 49 50 N C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H C H C H H C H H H 1 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 4 2 2 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 2 3 2 3 3 2 3 3 3 289.1619099999999 AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;30,27,25,28,24,29,26;45,48,43;23/E:(2,3);(3,4)(5,6);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;1.3,3.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s23s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s23;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.4151,1.3941,1.3256;1.1996,1.1177,-1.4274;2.0929,.8293,-.8537;1.4149,1.1197,-2.5015;.4962,2.3146,-.9588;.0476,2.4473,.3905;-.7744,3.5153,.783;-1.0879,3.6119,1.823;-1.187,4.4611,-.1397;-1.8216,5.2912,.1756;-.7802,4.3425,-1.4748;-1.1018,5.0832,-2.2103;.0329,3.2962,-1.8678;.3492,3.2147,-2.9104;-.5011,1.218,2.4537;-.4579,2.0554,3.1698;-.2281,.3015,2.9969;-1.5412,1.1328,2.0984;1.806,1.4723,1.7876;2.479,1.6286,.9367;2.0829,.5407,2.3012;1.9288,2.317,2.486;-.3918,.0814,-.309;1.0676,-2.4937,1.1045;2.5478,-2.3205,.8188;.2364,-1.991,-.0015;2.928,-2.998,-.4906;2.0716,-2.4563,-1.6264;.5911,-2.5713,-1.3092;-1.1909,-2.0051,.2133;.769,-1.9609,2.0217;.8336,-3.5633,1.2671;2.7883,-1.2446,.764;3.1222,-2.7327,1.6622;3.9951,-2.8459,-.7097;2.7806,-4.088,-.3958;2.3221,-1.3998,-1.8121;2.268,-2.9971,-2.5643;-.0132,-2.0623,-2.0827;.2702,-3.6316,-1.3166;-1.6794,-2.9229,-.1383;-1.414,-1.847,1.2821;-2.7112,-.8522,-.8167;-2.665,-1.5394,-1.6692;-2.4124,.5023,-1.0936;-2.8759,1.2898,-.487;-2.1717,.7918,-2.1246;-3.7731,-1.1944,.1902;-3.7436,-2.2415,.5222;-3.7201,-.5416,1.0749;-4.7556,-1.0265,-.2787;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,45,2,30,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.8 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 1399 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-2_ieip_freq HFTyp RHF Charge 1 Mult 1 NEL 172 Dim 461 ENuc 2190.8737472642 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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