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:.2617,-.1915,2.1464;-.6156,-.1348,3.6157;-.9544,-1.2532,3.9037;-.3943,-2.4541,2.114;.2334,.0303,.4129;-.9742,-1.581,-.1525;2.0931,-.1793,-.3113;-.7118,1.7631,.1215;-2.365,-1.5947,.2522;3.3169,-.4065,.417;-1.2513,2.6175,1.1557;2.3214,.0626,-1.7143;1.3748,.2537,-2.2505;2.9762,.9397,-1.8893;2.7987,-.8058,-2.2121;-.8569,2.3258,-1.1971;-.4405,1.656,-1.9702;-1.921,2.4952,-1.457;-.3385,3.3008,-1.2953;-.7953,-2.1734,-1.4586;-1.3724,-1.6557,-2.2544;.2666,-2.1606,-1.7522;-1.1219,-3.2341,-1.4796;-2.7788,-2.6265,.2999;-3.022,-1.0331,-.4434;-2.4985,-1.1272,1.2433;3.8529,-1.3032,.0446;3.1049,-.5464,1.4854;4.0157,.4483,.3179;-.7406,3.6008,1.1735;-1.1348,2.1511,2.1449;-2.3286,2.8164,.9887;/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_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 304 ENuc 1108.7826491607 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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