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:.3327,-.2534,1.5076;-.5466,-.2142,2.9763;-.8718,-1.3385,3.2572;-.3016,-2.5237,1.4589;.3019,-.0216,-.2242;-.9107,-1.6261,-.7946;2.1628,-.2274,-.9502;-.6395,1.7142,-.5059;-2.2939,-1.6616,-.366;3.3836,-.4731,-.2225;-1.158,2.5766,.5329;2.397,.0421,-2.3473;1.4525,.2416,-2.8835;3.0496,.9245,-2.5025;2.8789,-.8149,-2.8606;-.7969,2.271,-1.8256;-.4043,1.5885,-2.6005;-1.862,2.4542,-2.0714;-.2641,3.2361,-1.9413;-.7529,-2.1897,-2.1162;-1.3464,-1.6556,-2.8887;.303,-2.1675,-2.4297;-1.0772,-3.2507,-2.1533;-2.6953,-2.6987,-.3265;-2.9692,-1.0974,-1.0415;-2.416,-1.2099,.6337;3.9181,-1.3636,-.6118;3.1673,-.6351,.8417;4.0861,.3812,-.3;-.629,3.5499,.5512;-1.0443,2.1052,1.5201;-2.2321,2.7957,.3727;/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_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 304 ENuc 1108.7652227838 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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