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:39nOsH2HP4P4CHHHCHHHCHHHCHHHCHHHCHHHC2O1HHHHB4NHH/rB:s1;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:-.0879,-.5098,-.308;.0289,.6292,1.0273;-.0775,1.0917,-1.1803;-2.4317,-.3826,-.1831;2.2598,-.5171,-.3454;3.0408,-1.9806,-1.1147;4.1386,-1.9276,-1.0814;2.7005,-2.8823,-.5851;2.703,-2.0523,-2.1606;3.0214,.9124,-1.1867;2.6524,1.8014,-.6441;4.1204,.8687,-1.1416;2.6959,.9542,-2.2375;3.0181,-.4323,1.3156;2.6583,-1.2691,1.9288;4.1172,-.4508,1.268;2.6789,.5104,1.7681;-3.2259,.8749,-1.251;-4.3165,.8959,-1.1037;-2.8047,1.8577,-1.0019;-3.0112,.6487,-2.3031;-3.3304,-1.9113,-.6202;-2.9966,-2.7165,.0497;-4.4207,-1.7897,-.5313;-3.0676,-2.1966,-1.6458;-3.0586,.0311,1.4785;-2.5971,.9778,1.7925;-4.156,.1153,1.4995;-2.7381,-.7496,2.1831;-.1018,-1.9838,.8379;-.1138,-2.9113,1.5241;1.8094,2.9724,1.7966;1.2432,3.5227,.3305;-.9834,2.4592,.5614;-.3226,1.8689,2.4209;-.0407,2.0773,1.2466;1.2548,2.7328,.9771;-.0844,.46,-1.808;-.1744,-1.5994,-1.5727;/R:/0/N:6,10,14,18,22,26,30,36,37,31,1,5,4,2/E:(1,2,3,4,5,6)(12,13)/CRV:7.2,8.4,10.1,11.7,12.4,13.4,14.2 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_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 134 Dim 338 ENuc 1319.5023535657 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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