Orca 5.0.4 RELEASE 1 2 3 4 5 6 7s4p1d 4s1p 7s4p1d 7s6p5d1f 10s7p1d 7s4p1d 3s2p1d 2s1p 3s2p1d 5s3p2d1f 4s3p1d 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 39 40 41 42 43 44 45 46 47 48 49 C C C C C C C C C C C C C H H H H H H H N Ru C H H C H H P P C H H H C H H H C H H H C H H H C O H H 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 4 1 2 2 1 2 2 5 5 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 6 2 2 1 Ru ECP Def2-ECP 21 Ru 1 433.2376219999999 AuxInfo=1/0/N:31,35,39,43,12,6,13,5,11,1,7,26,23,8,4,10,2,9,3,21,30,29;47,48;22;49;50/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22);;;;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1;1.1,2.1;;;/rA:50nC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHNRuCHHCHHP4P4CHHHCHHHCHHHCHHHC2O1H0H/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s11;s8s12;s1;s5;s6;s7;s11;s12;s13;s3s9;s21;s2;s23;s23;s10;s26;s26;s22s23;s22s26;s30;s31;s31;s31;s30;s35;s35;s35;s29;s39;s39;s39;s29;s43;s43;s43;s22;s47;;s22;/rC:-3.8793,.7843,-.7017;-2.5551,.4112,-.9124;-1.5276,1.2451,-.4128;-1.8606,2.299,.4729;-3.2053,2.6403,.6877;-4.2077,1.918,.0581;-.7437,2.7697,1.2431;.5128,2.8674,.5827;.7512,1.8166,-.3442;2.0674,1.5903,-.8372;3.0631,2.4896,-.5032;2.8113,3.5773,.3612;1.5655,3.7388,.9322;-4.6779,.1577,-1.109;-3.4514,3.4608,1.3665;-5.2554,2.1923,.1983;-.9329,3.3943,2.1218;4.0742,2.3354,-.8906;3.6208,4.2687,.6049;1.3825,4.5376,1.6552;-.2166,.8845,-.5802;.4019,-.6829,.9594;-2.161,-.9331,-1.428;-1.3554,-.8642,-2.1762;-3.0145,-1.4832,-1.854;2.3292,.298,-1.5406;1.5736,.1158,-2.3208;3.3319,.2685,-1.9944;-1.4381,-1.8779,.0157;2.1549,-1.1304,-.3474;3.7824,-1.2038,.478;3.7722,-2.0076,1.2285;4.5957,-1.3799,-.2423;3.941,-.2501,1.0007;2.2209,-2.5698,-1.4819;3.1489,-2.5705,-2.0749;2.1619,-3.4988,-.8969;1.3599,-2.5295,-2.1637;-2.8871,-2.0732,1.1222;-3.7459,-2.5324,.6072;-2.5949,-2.6984,1.9788;-3.1734,-1.0824,1.5018;-1.2582,-3.5757,-.6572;-.872,-4.2339,.135;-2.2192,-3.9715,-1.0205;-.5336,-3.5749,-1.4826;.8575,-1.928,2.1955;1.1407,-2.7335,2.9813;-.341,1.0033,1.8558;1.4867,.3208,1.6277;/R:/0/N:31,35,39,43,12,6,13,5,11,1,7,26,23,47,8,4,10,2,9,3,21,48,30,29,22;49/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)(23,24);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.4,24.4,25.5; 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 1544 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-10_nebtsh_4_freq HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 500 ENuc 2944.1429271475 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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