Orca 6.0.0 RELEASE 1 2 3 4 5 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 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 C H H C H H C H H C H H C H H C H H C H H C H H C H H H H H N B B B B B B B B B B F F F F F F F F F F F F B B N H H H 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 4 4 3 2 2 2 493.82253839999987 AuxInfo=1/0/N:13,10,16,7,19,4,22,1,25,56,31;32,35,37,40,41,55,38,34,54,33,36,39,52,44,53,45,48,51,43,42,50,46,49,47/E:(2,3)(4,5)(6,7)(8,9)(10,11);(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20,21,22,23,24)/CRV:10.4,11.4;1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:59nCHHCHHCHHCHHCHHCHHCHHCHHCHHHHHN4B6B6B6B6B6B6B6B6B6B6FFFFFFFFFFFFB6B6N4HHH/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s10;s13;s13;s13;s16;s16;s16;s19;s19;s19;s22;s22;s22;s25;s25;;;;s25s28s29s30;;;s33;s32s34;s33;s32s35;s34s35s37;s33s34s36s38;s32s33s34s35;s32s36s37;s34;s38;s35;s40;s33;s39;s41;s36;;;s32;s37;s36s37s38s39s41s50;s32s33s36s40s41s51;s1;s56;s56;s56;/rC:-.6471,1.3717,.2815;-.4336,1.3901,1.3514;.2152,1.7645,-.257;-1.0377,-.0247,-.1774;-1.0969,-.0471,-1.2696;-2.0412,-.2278,.1955;-.0962,-1.1101,.3263;-.1047,-1.0973,1.422;.9335,-.901,.0177;-.4946,-2.509,-.1591;.1085,-3.2483,.376;-.2442,-2.6131,-1.2215;-1.9817,-2.8192,.0281;-2.5702,-2.2004,-.6535;-2.2997,-2.54,1.038;-2.3228,-4.2897,-.214;-1.8143,-4.9023,.5363;-1.9281,-4.6079,-1.1855;-3.8251,-4.5778,-.1628;-4.2468,-4.1043,.729;-3.9865,-5.6552,-.0482;-4.5767,-4.126,-1.4194;-4.1915,-4.6813,-2.2788;-4.4091,-3.0678,-1.634;-6.0753,-4.3835,-1.3363;-6.2813,-5.3339,-.8416;-6.5423,-4.4,-2.3207;-6.8678,-2.452,-1.1371;-7.6914,-3.5616,-.2338;-6.2215,-2.9909,.2535;-6.7631,-3.3049,-.5601;-7.8221,1.1003,-.3952;-6.3029,.4159,1.9979;-6.1517,2.185,1.7236;-7.0921,2.6126,.245;-5.5517,-.3981,.5934;-6.3415,1.7716,-1.16;-5.3233,2.4196,.1562;-4.846,1.0814,1.2298;-7.7082,1.3587,1.3844;-6.4803,.0215,-.867;-5.9664,3.0626,2.7608;-4.3955,3.4495,-.0488;-7.7011,3.8312,.1084;-8.8232,1.5602,2.1526;-6.2733,-.17,3.2399;-3.5759,1.1243,1.8462;-6.611,-.9402,-1.8949;-4.9548,-1.6687,.7174;-3.7976,.6539,-1.3193;-8.0912,-1.3862,.8523;-9.0228,1.0574,-1.0574;-6.3178,2.2982,-2.4284;-4.9536,.8299,-.5432;-7.321,-.2326,.6837;-1.8014,2.3046,.06;-2.5242,2.1245,.7824;-1.5546,3.2898,.0893;-2.279,2.1108,-.826; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1979 RIJ-COSX (HFX calculated with COS-X)) on IntName diamino_09_b12f12x2_n_opt_freq HFTyp RHF Charge 0 Mult 1 NEL 260 Dim 1421 ENuc 4286.9415316704 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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