Orca 5.0.4 RELEASE 1 2 3 4 5 6 7s4p1d 7s4p1d 7s4p1d 10s6p1d 7s6p5d1f 4s1p 3s2p1d 3s2p1d 3s2p1d 4s2p1d 5s3p2d1f 2s1p 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 N C O Na Nb N N N C C C C H H H C H H H C H H H H H H H H H H H H 1 2 3 4 5 1 1 1 2 2 2 2 6 6 6 2 6 6 6 2 6 6 6 6 6 6 6 6 6 6 6 6 1 Nb ECP Def2-ECP 4 Nb 1 271.99724999999995 AuxInfo=1/0/N:9,20,6;10,12,7;11,16,8;2,1,3;4;5/E:3*(1,2);;;/CRV:3.2;2*3-1;1.2,2.1,3-1;;/rA:32nNC2ONa4NbN4NNCCCCHHHCHHHCHHHHHHHHHHHH/rB:s1;s2;s1s3;s1s4;s4s5;s5;s5;s6;s7;s8;s7;s12;s12;s12;s8;s16;s16;s16;s6;s20;s20;s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:.3302,-.254,1.5066;-.5438,-.2134,2.9779;-.8728,-1.337,3.2589;-.3057,-2.5223,1.4585;.2999,-.0205,-.225;-.9113,-1.6241,-.7969;2.1601,-.2275,-.9516;-.6382,1.7169,-.5061;-2.2942,-1.6614,-.3681;3.3808,-.4702,-.2228;-1.1554,2.5801,.5321;2.3954,.0419,-2.3485;1.4513,.2412,-2.8858;3.0492,.9235,-2.5021;2.8767,-.8159,-2.8611;-.7959,2.2728,-1.8261;-.4034,1.5906,-2.6007;-1.8616,2.4575,-2.07;-.2626,3.238,-1.9409;-.7511,-2.1909,-2.1167;-1.3462,-1.6616,-2.8914;.3053,-2.1663,-2.4298;-1.0713,-3.253,-2.1513;-2.695,-2.6987,-.3273;-2.9703,-1.0994,-1.0451;-2.4167,-1.2084,.6311;3.9173,-1.3602,-.6096;3.1644,-.6307,.8421;4.0808,.3852,-.3024;-.6262,3.5538,.5479;-1.0401,2.1104,1.5199;-2.23,2.7989,.3724;/R:/0/N:10,12,11,16,9,20,2,7,8,1,6,4,5,3/E:(1,2,3,4)(5,6)(8,9)/CRV:7.2,11.4,12.4 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 931 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-7_qcits_freq HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 304 ENuc 1108.7597007452 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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