Orca 5.0.4 RELEASE 1 2 3 4 5 6 7 7s6p5d1f 4s1p 10s7p1d 7s4p1d 7s4p1d 7s4p1d 7s4p1d 6s3p2d1f 2s1p 4s3p1d 3s2p1d 3s2p1d 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 38 Os H H P P C H H H C H H H C H H H C H H H C H H H C H H H C O H H H H B N H H 1 2 2 3 3 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 2 2 2 4 5 2 2 2 2 6 7 2 2 1 Os ECP Def2-ECP 0 Os 1 377.0695219999999 AuxInfo=1/0/N:18,22,26,4;6,10,14,5;30,31;36,37;1;3;38;39/E:2*(1,2,3);;;;;;/CRV:;;1.1,2.1;1.4;;;;/rA:39nOsH2H0P4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4NHH/rB:s1;;s1;s1;s5;s6;s6;s6;s5;s10;s10;s10;s5;s14;s14;s14;s4;s18;s18;s18;s4;s22;s22;s22;s4;s26;s26;s26;s1;s30;;;;;s2s34s35;s32s33s36;s1;s1;/rC:-.028,-.5028,-.1869;.0572,.5929,1.2313;.1782,1.326,-.8566;-2.3711,-.3075,-.2424;2.3187,-.5939,-.1685;3.0622,-2.1788,-.6948;4.1619,-2.1498,-.6526;2.6916,-2.9796,-.0383;2.7323,-2.4012,-1.7193;3.1419,.6326,-1.2483;2.7876,1.6366,-.9741;4.2376,.5865,-1.1561;2.8532,.4402,-2.2917;3.0845,-.2966,1.4638;2.7479,-1.0806,2.1579;4.184,-.2985,1.412;2.7214,.6667,1.851;-3.0133,1.2658,-.9185;-4.1131,1.2967,-.8904;-2.6074,2.0898,-.3143;-2.6707,1.3847,-1.9564;-3.2599,-1.5763,-1.2145;-3.004,-2.5686,-.8155;-4.3509,-1.4339,-1.1767;-2.9132,-1.5331,-2.2566;-3.17,-.4061,1.3976;-2.743,.3838,2.0321;-4.262,-.286,1.3285;-2.9359,-1.3803,1.8509;-.1457,-2.0829,.7861;-.2183,-3.0876,1.356;1.2737,3.2077,.2791;-.2981,3.4904,-.0471;-1.2177,2.1002,1.728;.7282,2.0032,2.3624;-.0434,1.947,1.4084;.368,2.7572,.1792;.0462,.7465,-1.4987;-.0477,-1.4518,-1.5399;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2;3/E:(1,2,3,4,5,6)(12,13);/CRV:7.2,8.4,10.1,11.6,12.4,13.4,14.2; 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 967 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-19_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 134 Dim 338 ENuc 1323.2546730090 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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