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:.2667,-.1921,2.1447;-.6039,-.1342,3.6182;-.9427,-1.2522,3.9075;-.3935,-2.4537,2.115;.2347,.0287,.4114;-.9788,-1.5796,-.1499;2.0922,-.1867,-.3167;-.7062,1.764,.1212;-2.3682,-1.5906,.2597;3.3168,-.417,.4093;-1.241,2.6206,1.1561;2.3183,.0528,-1.7204;1.3711,.2464,-2.2548;2.9755,.9276,-1.8978;2.7917,-.8177,-2.2182;-.8532,2.3259,-1.1975;-.4404,1.6544,-1.971;-1.9175,2.4977,-1.4549;-.3326,3.2995,-1.2979;-.8055,-2.1734,-1.4562;-1.3846,-1.6552,-2.2503;.2553,-2.1626,-1.7536;-1.134,-3.2335,-1.4752;-2.7837,-2.6216,.3096;-3.0265,-1.0284,-.4341;-2.4973,-1.122,1.2509;3.8491,-1.3158,.0369;3.1066,-.5549,1.4784;4.0181,.4354,.3077;-.7281,3.6029,1.1715;-1.1228,2.1549,2.1453;-2.3183,2.8218,.9919;/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_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 304 ENuc 1108.7425761488 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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