Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s6p5d1f 4s1p 7s4p1d 7s4p1d 3s2p1d 6s3p2d1f 2s1p 3s2p1d 3s2p1d 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 C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H 1 1 1 1 1 2 1 1 3 1 3 3 1 3 3 3 4 5 1 3 3 3 1 1 1 1 3 1 3 1 3 3 3 3 3 3 3 3 1 W ECP Def2-ECP 5 W 1 406.01729999999986 AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.3455,.9848,.0893;-2.4179,2.0693,.0634;-1.4701,1.8565,1.0864;-1.8451,.6701,1.8045;-2.9963,.1424,1.1871;-1.2741,.0789,-.4847;.6805,-1.5443,-.275;-.4697,-1.8551,-1.1332;-.2706,-1.9263,-2.2056;-1.8157,-2.0229,-.6651;-1.9866,-2.4629,.326;-2.5563,-2.3346,-1.407;1.9916,-1.9494,-.9426;2.0523,-1.5766,-1.9729;2.86,-1.5731,-.3826;2.033,-3.0506,-.9791;-1.3141,.6416,-2.1726;-1.4982,1.2044,-3.2029;.6039,-2.1465,1.1219;.5149,-3.2385,1.0176;1.5127,-1.9303,1.6994;-.2616,-1.7964,1.7021;.9912,.2552,-.0748;1.5906,.9172,-1.1758;1.4391,.6374,1.2094;2.5039,1.9479,-.9988;1.3121,.6254,-2.1909;2.374,1.6522,1.3879;1.0209,.1557,2.0945;2.9032,2.3236,.2862;2.9136,2.46,-1.8729;2.6867,1.926,2.399;3.6334,3.1241,.4257;-3.529,-.7593,1.4846;-.6124,2.4906,1.3033;-1.3442,.2661,2.6824;-4.1979,.8532,-.5747;-2.4121,2.8842,-.6596;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8 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 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-17_nebtsh_4_freq HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 379 ENuc 1633.0011345479 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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