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:-2.4479,.6492,.1125;-1.503,1.7189,.1321;-.5837,1.4675,1.1711;-.9901,.2707,1.853;-2.136,-.2246,1.196;-.3826,-.2883,-.4309;1.5783,-1.9025,-.2146;.4295,-2.2223,-1.0699;.6287,-2.2984,-2.1418;-.9164,-2.3912,-.6016;-1.0871,-2.8279,.3911;-1.6547,-2.7079,-1.3434;2.8903,-2.3064,-.8801;2.9465,-1.9454,-1.9149;3.7581,-1.9197,-.3264;2.9376,-3.4076,-.9046;-.4291,.2652,-2.1221;-.6202,.8224,-3.1543;1.5036,-2.4939,1.1865;1.42,-3.5871,1.0908;2.4105,-2.2685,1.7633;.635,-2.1427,1.761;1.8823,-.0968,-.0267;2.477,.5584,-1.1341;2.3293,.2977,1.2541;3.3834,1.597,-.9665;2.2002,.2534,-2.1457;3.256,1.3222,1.4233;1.9137,-.1795,2.1429;3.779,1.9877,.3151;3.7906,2.1043,-1.8445;3.5664,1.6087,2.4314;4.5036,2.7949,.447;-2.6905,-1.1231,1.461;.2777,2.0837,1.4213;-.5173,-.159,2.7343;-3.2868,.5464,-.5739;-1.4673,2.5501,-.571;/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_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 379 ENuc 1632.8641451132 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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