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:.2609,-.199,2.1428;-.6185,-.1343,3.6109;-.9624,-1.2502,3.9021;-.3947,-2.4538,2.1134;.2316,.0274,.4097;-.9804,-1.5762,-.161;2.0911,-.1825,-.3145;-.705,1.7659,.1258;-2.3675,-1.6037,.254;3.3154,-.4057,.414;-1.2317,2.6246,1.1629;2.3191,.0666,-1.7162;1.3718,.2559,-2.2521;2.97,.9473,-1.8872;2.8002,-.7977,-2.2176;-.8603,2.3253,-1.1929;-.4525,1.652,-1.9678;-1.9261,2.4967,-1.4441;-.3399,3.2984,-1.2988;-.8022,-2.1738,-1.4645;-1.3944,-1.6702,-2.2582;.2569,-2.145,-1.7672;-1.1108,-3.2401,-1.4768;-2.7685,-2.64,.3156;-3.0363,-1.0585,-.4434;-2.5,-1.1269,1.2406;3.859,-1.2952,.0355;3.1029,-.5556,1.481;4.0076,.4553,.3229;-.7153,3.605,1.1756;-1.1108,2.1584,2.1517;-2.3091,2.8294,1.0039;/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_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 304 ENuc 1108.7098580045 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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