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:.7167,2.3193,.3136;1.4446,-1.8958,-.5584;-.0819,.7996,-1.9388;.9021,1.1675,-2.2589;-.5545,.2339,-2.7517;-.9909,1.7784,-1.3458;-.6363,2.4954,-.1656;-1.5627,3.3229,.4865;-1.2705,3.8762,1.3792;-2.8531,3.4562,-.003;-3.5653,4.1062,.5088;-3.2253,2.7695,-1.1658;-4.2339,2.8856,-1.5687;-2.3175,1.9487,-1.811;-2.6114,1.4217,-2.7217;.9533,2.7458,1.6933;.8772,3.8415,1.7968;1.9718,2.4532,1.9774;.2417,2.2731,2.3804;1.704,2.9871,-.5529;1.4844,2.8016,-1.6084;2.7098,2.6135,-.323;1.6701,4.0763,-.3834;1.7274,-.5375,1.9809;2.0379,.0336,2.8659;1.5979,-1.5828,2.2925;2.6896,-.3396,.871;2.5339,-.9629,-.4002;3.4173,-.6633,-1.4496;3.2948,-1.1461,-2.4183;4.4629,.2273,-1.2651;5.1454,.4408,-2.0898;4.6497,.828,-.0164;5.4875,1.5097,.1454;3.7747,.552,1.0203;3.9356,1.0088,2;1.6754,-3.1558,.1674;.7606,-3.7626,.1529;1.9716,-2.9786,1.2051;2.4831,-3.7268,-.3206;1.128,-2.2366,-1.9504;.9981,-1.3311,-2.5496;.1885,-2.8035,-1.9704;1.9145,-2.8702,-2.3951;.2336,.0376,.1546;-1.6331,-2.2845,1.3038;-2.0595,-3.1621,.1407;-1.667,-.8574,.952;-3.4269,-2.7579,-.3944;-3.4476,-1.2672,-.7045;-3.0115,-.461,.5023;-1.1123,-.0091,2.0014;-.618,-2.5392,1.6441;-2.3057,-2.4472,2.1695;-1.315,-3.0718,-.667;-2.0533,-4.2144,.4645;-3.6804,-3.3495,-1.2868;-4.1986,-2.9857,.3612;-2.7698,-1.0432,-1.5469;-4.4523,-.9391,-1.011;-2.9955,.6127,.2765;-3.7181,-.6125,1.3417;-1.6114,.9694,1.9986;.3896,-.1464,2.0383;-1.1942,-.4519,3.0066;/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_nebts_freq HFTyp RHF Charge 1 Mult 1 NEL 222 Dim 594 ENuc 3438.4294389255 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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