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:-3.939,.8124,-.9332;-2.6136,.4403,-1.1391;-1.5885,1.273,-.6326;-1.9267,2.3258,.2526;-3.2725,2.6667,.4611;-4.2719,1.9446,-.1731;-.8149,2.796,1.0298;.4449,2.8953,.3764;.6895,1.8451,-.5496;2.0091,1.6213,-1.0349;3.0011,2.5231,-.6962;2.7428,3.6109,.166;1.4939,3.7697,.7308;-4.7354,.1861,-1.345;-3.5219,3.4871,1.1389;-5.3204,2.2182,-.0374;-1.009,3.4183,1.9094;4.0144,2.3702,-1.0789;3.5494,4.3047,.4127;1.3046,4.5693,1.4514;-.2761,.9122,-.7918;.3307,-.6604,.7457;-2.2174,-.9025,-1.6571;-1.4077,-.8319,-2.4007;-3.0691,-1.4504,-2.0891;2.2789,.3298,-1.736;1.5315,.1453,-2.5235;3.2861,.3035,-2.1803;-1.5036,-1.8541,-.2137;2.1002,-1.0972,-.5422;3.7194,-1.1531,.3013;3.7105,-1.9569,1.0518;4.543,-1.3187,-.4097;3.8602,-.1974,.8256;2.1898,-2.5385,-1.6723;3.1242,-2.5333,-2.255;2.1311,-3.4665,-1.0857;1.3362,-2.5067,-2.3639;-2.9584,-2.05,.8851;-3.819,-2.497,.3623;-2.6745,-2.6859,1.7366;-3.2379,-1.0605,1.273;-1.3249,-3.5496,-.8936;-.9526,-4.2151,-.1008;-2.2836,-3.9375,-1.2714;-.5901,-3.5474,-1.71;.7757,-1.9085,1.983;1.0514,-2.7151,2.7703;-.416,1.025,1.6399;1.4064,.3422,1.4281;/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_qcits_freq HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 500 ENuc 2943.2681333634 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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