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:-3.3483,.9726,.1052;-2.4249,2.0606,.0775;-1.4719,1.8493,1.096;-1.8394,.6601,1.8133;-2.9913,.1294,1.1999;-1.276,.0755,-.4794;.685,-1.5412,-.2812;-.4676,-1.8541,-1.1355;-.2726,-1.9224,-2.2088;-1.8111,-2.0278,-.6623;-1.9764,-2.4705,.3285;-2.5536,-2.3403,-1.4019;1.9948,-1.9404,-.9549;2.0501,-1.5651,-1.9846;2.8642,-1.5622,-.3976;2.0399,-3.0413,-.9939;-1.3251,.6419,-2.1659;-1.5155,1.2065,-3.1941;.616,-2.1465,1.1148;.5303,-3.2385,1.0086;1.5264,-1.9284,1.689;-.2483,-1.8004,1.6991;.9903,.259,-.0785;1.5828,.9253,-1.1806;1.4422,.6401,1.2046;2.4932,1.9588,-1.0054;1.3011,.6346,-2.1952;2.3744,1.6578,1.3813;1.0295,.1551,2.0904;2.8966,2.3332,.2787;2.8975,2.4741,-1.88;2.6904,1.9305,2.3916;3.6246,3.136,.4168;-3.5194,-.7748,1.4978;-.6156,2.4861,1.3105;-1.3334,.2563,2.6884;-4.2031,.8392,-.5554;-2.4251,2.8769,-.6439;/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_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 379 ENuc 1633.0020148834 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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