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:.7161,2.3144,.2981;1.4488,-1.8927,-.5546;-.1029,.7825,-1.9404;.8782,1.1452,-2.2758;-.5859,.2104,-2.7427;-1.0031,1.7714,-1.3491;-.6382,2.4947,-.1762;-1.5562,3.3319,.4753;-1.2562,3.8894,1.3628;-2.8485,3.4694,-.0082;-3.5541,4.1269,.5028;-3.2306,2.7773,-1.1645;-4.2406,2.8966,-1.563;-2.3309,1.9468,-1.8087;-2.6325,1.4155,-2.7144;.9604,2.7476,1.6744;.8904,3.8442,1.7718;1.9784,2.4513,1.9562;.2488,2.2827,2.3668;1.7038,2.9703,-.5769;1.4797,2.777,-1.63;2.7084,2.5935,-.3471;1.6759,4.061,-.4161;1.7218,-.5383,1.9875;2.0269,.0346,2.8735;1.5951,-1.5836,2.3003;2.689,-.339,.8821;2.5386,-.961,-.3903;3.4275,-.6616,-1.435;3.3095,-1.1438,-2.4047;4.4732,.2277,-1.2447;5.16,.4411,-2.066;4.6544,.8274,.0051;5.492,1.5083,.1716;3.774,.5514,1.0375;3.9308,1.0069,2.0185;1.6745,-3.1541,.1705;.7596,-3.7607,.1481;1.9628,-2.979,1.2108;2.4856,-3.7243,-.3126;1.1387,-2.2317,-1.9486;1.0166,-1.3258,-2.5486;.1964,-2.7939,-1.9743;1.9248,-2.869,-2.3887;.23,.0361,.1552;-1.6358,-2.2816,1.3001;-2.0612,-3.1576,.1354;-1.6731,-.8539,.9512;-3.4306,-2.7557,-.3962;-3.4557,-1.2643,-.7029;-3.0191,-.4595,.5046;-1.1171,-.0071,2.0011;-.6199,-2.5349,1.6392;-2.3073,-2.4478,2.1661;-1.3182,-3.0629,-.6733;-2.0515,-4.2106,.4564;-3.6843,-3.3458,-1.2895;-4.2003,-2.9874,.3604;-2.7799,-1.0373,-1.546;-4.4617,-.9381,-1.0069;-3.0057,.6147,.2809;-3.7238,-.6142,1.345;-1.6125,.9732,1.9973;.3843,-.1486,2.04;-1.202,-.4495,3.0063;/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_dhs_freq HFTyp RHF Charge 1 Mult 1 NEL 222 Dim 594 ENuc 3437.8542871658 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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2 4 2 5 2 44 5 6 5 13 5 44 6 7 6 44 7 8 7 9 9 10 9 11 11 12 11 13 13 14 15 16 15 17 15 18 19 20 19 21 19 22 23 24 23 25 23 26 23 44 23 63 26 27 26 34 26 44 27 28 27 44 28 29 28 30 30 31 30 32 32 33 32 34 34 35 36 37 36 38 36 39 40 41 40 42 40 43 44 47 44 51 44 63 45 46 45 47 45 52 45 53 46 48 46 54 46 55 47 50 47 51 48 49 48 56 48 57 49 50 49 58 49 59 50 60 50 61 51 62 51 63 51 64 -0.097471379 -1859.364967653752 -6.82606 7.25046 0.42440 -10.31316 9.69601 -0.61714 2.82835 -2.23159 0.59676 0.95765 2.43416 298.15 1.00 412.54 -1859.36496765 0.57179631 0.02508482 0.00141627 0.00141627 -1858.76525398 0.02791736 0.57179631 0.59971367 -1858.76525398 0.00094421 -1858.76430977 0.00000000 0.04284930 0.01677778 0.02087833 0.08050542 -1858.76430977 -0.08050542 -1858.84481519 0.52015246