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:.2649,-.1918,2.1434;-.606,-.1317,3.6166;-.9437,-1.2495,3.9081;-.3931,-2.454,2.118;.2339,.0254,.4095;-.9779,-1.5851,-.1491;2.0922,-.19,-.3167;-.708,1.7595,.1152;-2.3675,-1.5965,.2599;3.3163,-.418,.4107;-1.2443,2.6175,1.1481;2.3192,.0469,-1.7207;1.3723,.2387,-2.2563;2.9758,.9219,-1.8992;2.7937,-.8242,-2.2164;-.854,2.3192,-1.2046;-.4398,1.6467,-1.9765;-1.9181,2.4898,-1.4635;-.3339,3.2929,-1.306;-.8036,-2.1809,-1.4543;-1.3827,-1.6646,-2.2496;.2574,-2.1698,-1.7513;-1.1312,-3.2414,-1.4717;-2.7821,-2.6278,.3114;-3.026,-1.0361,-.4352;-2.4974,-1.1264,1.2502;3.8496,-1.3172,.0405;3.1054,-.554,1.4799;4.0171,.4348,.3081;-.7321,3.6002,1.1623;-1.1267,2.1537,2.1382;-2.3217,2.8177,.9826;/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_dhs_freq HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 304 ENuc 1108.7243370773 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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