Orca 5.0.4 RELEASE 1 2 3 4 7s4p1d 7s4p1d 4s1p 14s9p5d1f 3s2p1d 3s2p1d 2s1p 5s3p2d1f 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 N N C H H C C C H C H C H C H C H H H C H H H C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H H 1 1 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 4 2 2 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 375.23280999999986 AuxInfo=1/0/N:24,37,41,33,31,35,29,27,28,2;3,16,20,12,10,14,8,6,7,1;52,49,47,50,46,51,48;45/E:2*(2,3);(3,4)(5,6);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:65nN4N4CHHC3C3C3HC3HC3HC3HCHHHCHHHC5HHC3C3C3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHH2H/rB:;;s3;s3;s3;s1s6;s7;s8;s8;s10;s10;s12;s6s12;s14;s1;s16;s16;s16;s1;s20;s20;s20;;s24;s24;s24;s2s27;s28;s29;s29;s31;s31;s33;s27s33;s35;s2;s37;s37;s37;s2;s41;s41;s41;s1s2s3s24;;s46;s45s46;s47;s49;s48s50;s45s48;s46;s46;s47;s47;s49;s49;s50;s50;s51;s51;s52;s24s45;s52;/rC:.6305,2.189,.3226;1.3626,-2.0119,-.5294;-.224,.6577,-1.9035;.7479,1.0217,-2.2639;-.7235,.0819,-2.6933;-1.1127,1.6519,-1.3011;-.7285,2.3768,-.1356;-1.6327,3.2204,.5264;-1.3179,3.7788,1.4088;-2.9306,3.3636,.0603;-3.6254,4.0279,.5772;-3.3334,2.6687,-1.0874;-4.3477,2.7915,-1.4726;-2.4464,1.8309,-1.7413;-2.7651,1.2964,-2.6387;.8912,2.6166,1.6977;.8241,3.7129,1.8009;1.912,2.3175,1.966;.1865,2.1491,2.3958;1.6112,2.8417,-.5622;1.3779,2.6461,-1.6131;2.6173,2.4646,-.3394;1.5855,3.933,-.4044;1.6261,-.6754,2.0217;1.9276,-.1101,2.9138;1.4981,-1.7229,2.3261;2.5951,-.4663,.9203;2.4485,-1.0775,-.3579;3.3385,-.7663,-1.3982;3.2227,-1.2391,-2.3729;4.3824,.1226,-1.1977;5.0716,.3443,-2.0147;4.5608,.711,.058;5.3965,1.392,.2328;3.6784,.4242,1.0856;3.8323,.8704,2.0709;1.5934,-3.2768,.1882;.6782,-3.8829,.1722;1.8922,-3.1049,1.2264;2.3996,-3.8454,-.3049;1.0528,-2.3429,-1.9252;.9286,-1.4335,-2.5199;.1116,-2.9065,-1.9546;1.8394,-2.9768,-2.3691;.1397,-.0868,.1868;-1.712,-2.4129,1.332;-2.1258,-3.2952,.168;-1.76,-.9864,.979;-3.4966,-2.9076,-.3699;-3.5344,-1.4167,-.6774;-3.1096,-.6069,.5312;-1.2108,-.1343,2.0278;-.6958,-2.658,1.6757;-2.3859,-2.5806,2.1957;-1.3803,-3.1947,-.6376;-2.1071,-4.3474,.4913;-3.7392,-3.5003,-1.2645;-4.2684,-3.1481,.3817;-2.8562,-1.1845,-1.5174;-4.5417,-1.1002,-.987;-3.1089,.4671,.3064;-3.8134,-.7697,1.3709;-1.7042,.8473,2.0152;.2883,-.2821,2.0724;-1.3034,-.5709,3.0345;/R:/0/N:16,20,37,41,49,12,33,10,31,47,50,14,35,8,29,46,51,3,52,6,27,7,28,24,1,2,48,45,64/E:(1,2)(3,4)(10,11)(16,17)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3,24.5,25.4,26.4,27.4,28.7,29.2 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 1819 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-1_dneb_freq HFTyp RHF Charge 1 Mult 1 NEL 222 Dim 594 ENuc 3437.9797851472 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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