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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 N N C H H C C C H C H C H C H C H H H C H H H 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 H 1 1 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 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 3 375.23280999999986 AuxInfo=1/0/N:24,37,41,33,31,35,29,27,28,2;3,16,20,12,10,14,8,6,7,1;52,49,47,50,46,51,48;45/E:2*(2,3);(3,4)(5,6);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:65nN4N4CHHC3C3C3HC3HC3HC3HCHHHCHHHC5HHC3C3C3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHH2H/rB:;;s3;s3;s3;s1s6;s7;s8;s8;s10;s10;s12;s6s12;s14;s1;s16;s16;s16;s1;s20;s20;s20;;s24;s24;s24;s2s27;s28;s29;s29;s31;s31;s33;s27s33;s35;s2;s37;s37;s37;s2;s41;s41;s41;s1s2s3s24;;s46;s45s46;s47;s49;s48s50;s45s48;s46;s46;s47;s47;s49;s49;s50;s50;s51;s51;s52;s24s45;s52;/rC:.717,2.3144,.2996;1.4508,-1.8922,-.5533;-.1004,.7826,-1.9397;.8809,1.1455,-2.2742;-.5827,.2106,-2.7424;-1.0011,1.7712,-1.3488;-.6371,2.4943,-.1755;-1.5558,3.3311,.4756;-1.2565,3.8886,1.3634;-2.8478,3.4684,-.0087;-3.554,4.1256,.5021;-3.229,2.7763,-1.1653;-4.2388,2.8955,-1.5645;-2.3287,1.9463,-1.8092;-2.6296,1.4151,-2.7152;.9603,2.7474,1.6761;.89,3.8439,1.7737;1.9782,2.4512,1.9585;.2483,2.2821,2.368;1.7051,2.9706,-.5746;1.4817,2.7775,-1.628;2.7097,2.5938,-.3443;1.677,4.0613,-.4137;1.7218,-.5382,1.9893;2.0261,.0347,2.8754;1.5953,-1.5836,2.302;2.6898,-.3387,.8846;2.5404,-.9605,-.388;3.4301,-.6609,-1.432;3.3129,-1.1429,-2.4018;4.4757,.2284,-1.2408;5.1631,.4419,-2.0614;4.6559,.8279,.0093;5.4934,1.5088,.1765;3.7747,.5517,1.041;3.9307,1.0071,2.0221;1.676,-3.1537,.1718;.7614,-3.7605,.1483;1.9632,-2.9787,1.2124;2.4878,-3.7236,-.3106;1.1419,-2.2311,-1.9476;1.0203,-1.3251,-2.5477;.1996,-2.7932,-1.9741;1.9283,-2.8683,-2.387;.2311,.0361,.1561;-1.6351,-2.2823,1.2987;-2.0598,-3.1579,.1335;-1.6726,-.8544,.9504;-3.429,-2.756,-.3987;-3.4541,-1.2645,-.7048;-3.0184,-.46,.5033;-1.1173,-.008,2.001;-.6194,-2.5355,1.6383;-2.3071,-2.4489,2.1643;-1.3164,-3.0627,-.6748;-2.0501,-4.211,.4541;-3.682,-3.3458,-1.2924;-4.1991,-2.9881,.3573;-2.7779,-1.037,-1.5474;-4.4601,-.9383,-1.0093;-3.0051,.6142,.28;-3.7235,-.6153,1.3433;-1.6127,.9724,1.9972;.384,-.1493,2.041;-1.203,-.4507,3.006;/R:/0/N:16,20,37,41,49,12,33,10,31,47,50,14,35,8,29,46,51,3,52,6,27,7,28,24,1,2,48,45,64/E:(1,2)(3,4)(10,11)(16,17)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3,24.5,25.4,26.4,27.4,28.7,29.2 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 1819 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-1_ieip_freq HFTyp RHF Charge 1 Mult 1 NEL 222 Dim 594 ENuc 3437.8627228327 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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