Gaussian 09 16-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=n,n-dimethylformamide) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(conver=6) 561.7905 0 1 AuxInfo=1/0/N:26,37,27,35,31,34,30,38,28,33,29,32,47,46;4,5,22,18,20,16,17,2,15,3,7,6;49,50,58,54,56,52,53,51;1;48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nBr0C3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHN2NCuC2C2C3C3C3C3HC3HC3HHH/rB:;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;;s26;s27;s28;s26;s28;s29;s32;s31s33;s33;s35;s35;s37;s31;s26;s27;s30;s34;s37;s38;s32s38;s29s30;s47;s48;s49;s50;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-7.5585,2.4848,1.6404;-6.0362,.487,-.5027;-5.738,-.2362,.7935;-5.241,1.6516,-.981;-7.3004,.111,-1.1682;-6.4619,-1.1594,1.1709;-4.6303,.2124,1.4555;-5.5531,1.9542,-1.9806;-5.4034,2.4874,-.2877;-4.1685,1.434,-.9983;-8.0927,.6808,-.6577;-7.3001,.3846,-2.2224;-7.53,-.9466,-1.0248;-4.108,.9673,1.0288;-4.1149,-.2238,2.6821;-2.9002,.357,3.0987;-4.7278,-1.2038,3.4836;-2.3049,-.0429,4.2897;-2.4248,1.1085,2.4734;-4.1144,-1.5932,4.675;-5.6556,-1.6543,3.1652;-2.9067,-1.0246,5.0856;-1.3633,.4063,4.5918;-4.5906,-2.3562,5.2848;-2.4375,-1.3416,6.0125;-3.9809,-4.3273,1.8187;-2.7623,-4.1003,2.4275;-1.9311,-3.0594,1.9564;-2.3945,-2.294,.8586;-4.3627,-3.519,.7347;-.6634,-2.7455,2.5526;-1.591,-1.2006,.3639;-.3508,-.9088,.9869;.0969,-1.7138,2.0871;.3804,.1928,.4864;1.3323,.4526,.9413;-.1275,.9244,-.57;-1.3649,.5461,-1.1278;-.3295,-3.3463,3.3935;-4.648,-5.1108,2.161;-2.4364,-4.7036,3.27;-5.3139,-3.6627,.2355;1.0508,-1.4746,2.5484;.4072,1.7773,-.9749;-1.7901,1.0952,-1.9641;-2.0749,-.4805,-.6767;-3.5938,-2.5389,.2615;-4.087,-1.4566,-1.3496;-4.801,-.8306,-2.9365;-5.2236,-.3476,-3.9878;-5.7445,.2455,-5.1775;-7.0137,-.1266,-5.6729;-5.0112,1.2332,-5.8712;-7.5286,.4731,-6.8209;-7.5857,-.8868,-5.1483;-5.5337,1.8277,-7.0183;-4.0336,1.527,-5.4991;-6.7928,1.4512,-7.498;-8.5073,.1762,-7.1888;-4.9573,2.5876,-7.5395;-7.1972,1.9165,-8.3929;/R:/0/N:58,54,56,37,26,52,53,35,27,34,31,50,49,38,30,51,33,28,32,29,48,46,47;4,5,22,18,20,16,17,2,15,3,7,6;1/E:(2,3)(6,7);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3504088.1.iqtc09.q/Gau-17841.inp" -scrdir="/scratch/3504088.1.iqtc09.q/" mem=5GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=n,n-dimethylformamide) 5D 7F nosymm emp 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,25=1,30=1,70=32201,72=148,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=6,38=5,53=148,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 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 79 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 12 12 1 12 1 12 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1810 RedAO= T EigKep= 1.04D-06 NBF= 1810 NBsUse= 1792 1.00D-06 EigRej= 8.24D-07 NBFU= 1792 (5D, 7F) 8 9 10 11 12 13 14 19 21 23 24 25 36 39 40 41 42 43 44 45 55 57 59 60 61 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 2 3 4 5 15 16 17 18 20 22 26 27 28 29 30 31 32 33 34 35 37 38 49 50 51 52 53 54 56 58 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 7 46 47 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 6 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 48 S 8 1.00 3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01 2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01 S 4 1.00 4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00 -2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01 S 2 1.00 1.3741372006e+01 2.2431246833e+00 -2.2736061821e-01 7.1761210873e-01 S 1 1.00 8.9370549079e-01 1.0000000000e+00 S 1 1.00 1.0836699534e-01 1.0000000000e+00 S 1 1.00 3.8806178058e-02 1.0000000000e+00 P 6 1.00 2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00 2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01 P 3 1.00 3.7596171210e+01 5.1240690810e+00 2.0119996085e+00 -2.8991094530e-02 5.4919083831e-01 9.3793330488e-01 P 1 1.00 7.3860686002e-01 1.0000000000e+00 P 1 1.00 2.7110000000e-01 1.0000000000e+00 P 1 1.00 9.9540000000e-02 1.0000000000e+00 P 1 1.00 3.4015997020e-02 1.0000000000e+00 D 4 1.00 7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00 1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01 D 1 1.00 9.5362061236e-01 3.9427042447e-01 D 1 1.00 2.8420862520e-01 2.3091146816e-01 D 1 1.00 8.5000000000e-02 1.0000000000e+00 F 1 1.00 4.9360000000e+00 1.0000000000e+00 F 1 1.00 1.2090000000e+00 1.0000000000e+00 G 1 1.00 3.2450000000e+00 1.0000000000e+00 1 S 8 1.00 5.6507325256e+05 8.4701723179e+04 1.9276271900e+04 5.4564284576e+03 1.7769503500e+03 6.3919398276e+02 2.4878823961e+02 9.8678305494e+01 2.3660314690e-04 1.8348332508e-03 9.5465849860e-03 3.8877142153e-02 1.2718314231e-01 3.0437662191e-01 4.4490940497e-01 2.4381643058e-01 S 4 1.00 6.0607824568e+02 1.8845598484e+02 3.1497144506e+01 1.3736008320e+01 -2.6527158709e-02 -1.2484584809e-01 5.6468683559e-01 5.5555268564e-01 S 2 1.00 2.1203212766e+01 3.7616420178e+00 -2.4940920493e-01 7.1213119743e-01 S 1 1.00 1.7735933962e+00 1.0000000000e+00 S 1 1.00 4.5197413664e-01 1.0000000000e+00 S 1 1.00 1.6613377099e-01 1.0000000000e+00 S 1 1.00 5.2769579657e-02 1.0000000000e+00 P 6 1.00 3.0196955723e+03 7.1535481126e+02 2.2998328751e+02 8.6167844615e+01 3.4667870802e+01 1.4113870307e+01 2.4971049798e-03 2.0419267596e-02 9.6897148309e-02 2.8053901252e-01 4.4606390473e-01 2.4410073923e-01 P 4 1.00 5.7085653082e+01 8.8193845840e+00 3.9340302872e+00 1.7998830384e+00 -2.1855950710e-02 3.2707075320e-01 5.7855229520e-01 3.3570987698e-01 P 1 1.00 6.6899410512e-01 1.0000000000e+00 P 1 1.00 2.7136238231e-01 1.0000000000e+00 P 1 1.00 1.0083790243e-01 1.0000000000e+00 P 1 1.00 2.9005224647e-02 1.0000000000e+00 D 5 1.00 1.6885370257e+02 4.9977949919e+01 1.8274913338e+01 7.2455694631e+00 2.8562315025e+00 8.9663981988e-03 6.2062059316e-02 2.1474732384e-01 4.0335336746e-01 4.2208813080e-01 D 1 1.00 1.0459621144e+00 1.7874813267e-01 D 1 1.00 5.6865655000e-01 1.0000000000e+00 D 1 1.00 2.2031490000e-01 1.0000000000e+00 D 1 1.00 7.5865567476e-02 1.0000000000e+00 F 1 1.00 5.7083312000e-01 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 61 61 61 1.00e+00 60 T Grimme-D3 -0.0925510985 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561.7905 AuxInfo=1/0/N:26,37,27,35,31,34,30,38,28,33,29,32,47,46;4,5,22,18,20,16,17,2,15,3,7,6;49,50,58,54,56,52,53,51;1;48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nBr0C3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHN2NCuC2C2C3C3C3C3HC3HC3HHH/rB:;s2;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;;s26;s27;s28;s26;s28;s29;s32;s31s33;s33;s35;s35;s37;s31;s26;s27;s30;s34;s37;s38;s32s38;s29s30;s47;s48;s49;s50;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-7.5585,2.4848,1.6404;-6.0362,.487,-.5027;-5.738,-.2362,.7935;-5.241,1.6516,-.981;-7.3004,.111,-1.1682;-6.4619,-1.1594,1.1709;-4.6303,.2124,1.4555;-5.5531,1.9542,-1.9806;-5.4034,2.4874,-.2877;-4.1685,1.434,-.9983;-8.0927,.6808,-.6577;-7.3001,.3846,-2.2223;-7.53,-.9466,-1.0248;-4.108,.9673,1.0287;-4.1149,-.2238,2.6821;-2.9002,.357,3.0987;-4.7278,-1.2038,3.4836;-2.3049,-.0429,4.2897;-2.4248,1.1085,2.4734;-4.1144,-1.5931,4.675;-5.6556,-1.6543,3.1652;-2.9067,-1.0246,5.0856;-1.3632,.4063,4.5918;-4.5906,-2.3562,5.2848;-2.4376,-1.3416,6.0125;-3.9809,-4.3273,1.8187;-2.7623,-4.1003,2.4275;-1.9311,-3.0594,1.9564;-2.3945,-2.294,.8585;-4.3627,-3.519,.7346;-.6634,-2.7455,2.5526;-1.591,-1.2006,.3639;-.3508,-.9088,.9869;.0969,-1.7138,2.0871;.3804,.1928,.4864;1.3323,.4526,.9413;-.1275,.9244,-.57;-1.3649,.5461,-1.1278;-.3295,-3.3463,3.3935;-4.648,-5.1108,2.161;-2.4364,-4.7036,3.27;-5.3139,-3.6627,.2355;1.0508,-1.4746,2.5484;.4072,1.7773,-.9749;-1.7901,1.0952,-1.9641;-2.0749,-.4805,-.6767;-3.5938,-2.5389,.2615;-4.087,-1.4566,-1.3496;-4.801,-.8306,-2.9365;-5.2236,-.3476,-3.9878;-5.7445,.2455,-5.1775;-7.0137,-.1266,-5.6729;-5.0112,1.2332,-5.8712;-7.5286,.4731,-6.8209;-7.5857,-.8868,-5.1483;-5.5337,1.8277,-7.0183;-4.0336,1.527,-5.4991;-6.7928,1.4512,-7.498;-8.5073,.1762,-7.1888;-4.9573,2.5876,-7.5395;-7.1972,1.9165,-8.3929;/R:/0/N:58,54,56,37,26,52,53,35,27,34,31,50,49,38,30,51,33,28,32,29,48,46,47;4,5,22,18,20,16,17,2,15,3,7,6;1/E:(2,3)(6,7);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1; 0.1205244 0.0667536 0.0531941 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1938 1941 1941 1941 1941 MxSgAt= 61 MxSgA2= 61. 1 Closed 1 1 1 -5595.25896358997 -5600.90755412498 -5.648590535013 -5604.29600760339 -3.388453478410 -5601.18428838306 3.111719220329 -5610.85021951642 -9.665931133357 -5611.98374554236 -1.133526025946 -5612.26787255543 -0.284127013063 -5612.61115780030 -0.343285244875 -5612.89915254779 -0.287994747492 -5613.09094220957 -0.191789661778 -5613.12986544722 -0.038923237644 -5613.14135995954 -0.011494512322 -5613.14450689098 -0.003146931444 -5613.14472452218 -0.000217631199 -5613.14486641586 -0.000141893675 -5613.14488377527 -0.000017359411 -5613.14488684724 -0.000003071971 -5613.14488768345 -0.000000836215 -5613.14488791878 -0.000000235326 -5613.14488786905 0.000000049726 -5613.14488749248 0.000000376574 -5613.14488748257 0.000000009906 -5613.14488741187 0.000000070699 -5613.14488730337 0.000000108501 -5613.14488727143 0.000000031945 -5613.14488723704 0.000000034388 -5613.14488719963 0.000000037411 -5613.14488718296 0.000000016667 -5613.14488716056 0.000000022401 -5613.14488716045 0.000000000107 -5613.14488716333 -0.000000002881 -5613.14488717121 -0.000000007871 -5613.14488717110 0.000000000106 -5613.14488717570 -0.000000004602 -5613.14488717319 0.000000002512 -5613.14488716773 0.000000005457 -5613.14488716761 0.000000000127 -5613.14488717 37 5.598584595548e+03 -2.338603049384e+04 7.143266785273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 12831965 IEndB= 12831965 NGot= 671088640 MDV= 662531348 LenX= 662531348 LenY= 658273316 Requested convergence on RMS density matrix=1.00D-06 within 128 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT351205.200S Fri Jan 16 18:45:47 2026 -56.20799 -38.80848 -34.01616 -34.01361 -34.00722 -19.10531 -14.36702 -14.35750 -14.34036 -10.29586 -10.28312 -10.23526 -10.23113 -10.23008 -10.22959 -10.22450 -10.20787 -10.20664 -10.20429 -10.20244 -10.20106 -10.19326 -10.19272 -10.19188 -10.19102 -10.18146 -10.17985 -10.17964 -10.17961 -10.17952 -10.17852 -10.17827 -10.17805 -10.17736 -10.17616 -10.17576 -10.17329 -10.14881 -10.14197 -8.58365 -6.40683 -6.40534 -6.40528 -4.29129 -2.79152 -2.78473 -2.77460 -2.52238 -2.52200 -2.52195 -2.52076 -2.52076 -1.05069 -0.98263 -0.95616 -0.95446 -0.86323 -0.86107 -0.85548 -0.82768 -0.82169 -0.81633 -0.77453 -0.76263 -0.75889 -0.75367 -0.75075 -0.74857 -0.71487 -0.70530 -0.67138 -0.66686 -0.66055 -0.65047 -0.64949 -0.62558 -0.61712 -0.61535 -0.60638 -0.60208 -0.56721 -0.56566 -0.55261 -0.53966 -0.53548 -0.52953 -0.49962 -0.49712 -0.49582 -0.49151 -0.48288 -0.48026 -0.47193 -0.45703 -0.45667 -0.45292 -0.44762 -0.44381 -0.43879 -0.43568 -0.43539 -0.43261 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0.85560 0.85849 0.86168 0.86221 0.86448 0.86717 0.86882 0.87319 0.87410 0.87463 0.87735 0.88005 0.88153 0.88437 0.88552 0.88799 0.89300 0.89788 0.90168 0.90320 0.90651 0.90715 0.90813 0.90940 0.91343 0.91649 0.91994 0.92312 0.92471 0.92577 0.92908 0.93155 0.93699 0.93833 0.94090 0.94358 0.94623 0.95040 0.95227 0.95435 0.95940 0.96171 0.96520 0.96612 0.97095 0.97339 0.97619 0.97958 0.98050 0.98161 0.98652 0.98886 0.99305 0.99851 1.00003 1.00586 1.00822 1.00948 1.01178 1.01308 1.01652 1.01873 1.02343 1.02493 1.02841 1.03298 1.03457 1.03720 1.04050 1.04469 1.04563 1.04898 1.05289 1.05505 1.05593 1.06057 1.06845 1.07029 1.07156 1.07646 1.07866 1.08209 1.08489 1.08936 1.09067 1.09826 1.10306 1.10597 1.11091 1.11496 1.11659 1.11962 1.12155 1.12592 1.13031 1.13166 1.13222 1.13413 1.13996 1.14679 1.15185 1.15322 1.15684 1.16076 1.16130 1.16675 1.16929 1.17443 1.17729 1.18042 1.18283 1.18751 1.19164 1.19632 1.19916 1.20154 1.20295 1.20744 1.20986 1.21035 1.21592 1.21864 1.22241 1.22740 1.22998 1.23438 1.24258 1.24612 1.24759 1.24973 1.25171 1.25426 1.25943 1.26109 1.26504 1.26683 1.26706 1.27147 1.27565 1.27811 1.28124 1.28252 1.29064 1.29282 1.29576 1.29662 1.30208 1.30479 1.30730 1.31042 1.31344 1.31517 1.32140 1.32223 1.32973 1.33113 1.33220 1.33868 1.34438 1.34820 1.34956 1.35030 1.35434 1.36054 1.36266 1.36582 1.36735 1.37277 1.37496 1.37847 1.38114 1.38830 1.39091 1.39345 1.39396 1.39599 1.40093 1.40282 1.40566 1.41260 1.41546 1.41689 1.41942 1.42282 1.42697 1.42861 1.43277 1.43282 1.43662 1.43699 1.44347 1.44494 1.44901 1.44933 1.45167 1.45428 1.45824 1.46108 1.46271 1.46682 1.47030 1.47693 1.47794 1.47940 1.48543 1.48626 1.49039 1.49441 1.50006 1.50101 1.50581 1.50946 1.51132 1.51450 1.51797 1.51910 1.52301 1.52619 1.53378 1.53621 1.53878 1.53900 1.54315 1.54378 1.54917 1.55333 1.55439 1.55970 1.56308 1.56705 1.56977 1.57911 1.58565 1.58990 1.59110 1.59451 1.59875 1.60539 1.60951 1.61255 1.61410 1.61794 1.61862 1.62429 1.62590 1.62992 1.63018 1.63607 1.63990 1.64328 1.64842 1.65043 1.65352 1.65712 1.65907 1.66083 1.66666 1.66849 1.67351 1.67569 1.68167 1.68494 1.68726 1.69222 1.69638 1.70041 1.70110 1.70419 1.70683 1.70999 1.71901 1.72193 1.72514 1.73050 1.73232 1.73666 1.74045 1.74444 1.74618 1.75019 1.75596 1.75852 1.76189 1.76433 1.76583 1.77069 1.77367 1.77599 1.78088 1.78433 1.78934 1.79100 1.79632 1.79747 1.79989 1.80342 1.81458 1.81606 1.81900 1.82140 1.82803 1.83098 1.83507 1.83645 1.84200 1.84502 1.85222 1.85417 1.85453 1.85578 1.86132 1.86379 1.87449 1.87707 1.88304 1.88581 1.88888 1.89261 1.89423 1.89638 1.89997 1.90223 1.90358 1.90534 1.91821 1.92303 1.92568 1.93080 1.93567 1.93942 1.94129 1.94547 1.95302 1.95525 1.96350 1.96553 1.97064 1.97228 1.98017 1.98076 1.98382 1.98829 1.99476 1.99868 2.00052 2.00867 2.01384 2.02017 2.02058 2.02547 2.03325 2.03867 2.04524 2.05166 2.05459 2.05875 2.06369 2.06669 2.07129 2.07675 2.08455 2.09290 2.09613 2.10333 2.10542 2.12051 2.12165 2.12405 2.12590 2.12902 2.13627 2.14187 2.14479 2.15184 2.15976 2.17041 2.17097 2.18026 2.18479 2.18601 2.19099 2.19674 2.20544 2.20996 2.21338 2.21948 2.22038 2.22661 2.22949 2.23474 2.23615 2.24322 2.24630 2.25167 2.25329 2.26078 2.27094 2.27658 2.28100 2.28427 2.29292 2.29500 2.29832 2.30501 2.31154 2.31225 2.32002 2.32506 2.33008 2.33277 2.34027 2.34857 2.35247 2.35738 2.36233 2.37676 2.38244 2.38440 2.38739 2.39049 2.39439 2.40414 2.41060 2.41785 2.42266 2.43003 2.43256 2.43764 2.44862 2.45365 2.46041 2.46123 2.47060 2.47797 2.48050 2.48760 2.49859 2.50736 2.51669 2.52127 2.53189 2.53427 2.54536 2.55258 2.55956 2.56424 2.57083 2.57622 2.58684 2.58859 2.59905 2.60069 2.61080 2.62549 2.62967 2.63660 2.64939 2.65018 2.65292 2.66272 2.66956 2.67138 2.68278 2.69299 2.69663 2.70475 2.70720 2.71593 2.71965 2.72597 2.72782 2.73375 2.73937 2.74426 2.74911 2.75460 2.76083 2.76907 2.77206 2.77820 2.78193 2.78401 2.78634 2.79005 2.79668 2.79928 2.80406 2.80807 2.81254 2.82001 2.82242 2.82453 2.82859 2.83517 2.83948 2.84594 2.85354 2.85664 2.86554 2.87167 2.87879 2.87952 2.88733 2.89035 2.89634 2.89867 2.90311 2.90735 2.91418 2.91944 2.92303 2.92672 2.93197 2.93271 2.93759 2.94527 2.95030 2.95463 2.95870 2.96692 2.96925 2.97456 2.98132 2.98709 2.99164 2.99429 3.00233 3.00496 3.00901 3.01426 3.02088 3.02384 3.02884 3.03336 3.03611 3.04048 3.04314 3.04717 3.04911 3.05081 3.05462 3.05780 3.06050 3.06794 3.07280 3.07332 3.08357 3.08812 3.09816 3.10161 3.10525 3.10569 3.10635 3.10864 3.11110 3.11769 3.12159 3.12487 3.12793 3.12918 3.13491 3.13886 3.14065 3.14395 3.14543 3.14698 3.15109 3.15352 3.15805 3.15860 3.16050 3.16229 3.16550 3.16980 3.17311 3.17418 3.18134 3.18443 3.18808 3.19298 3.19471 3.19953 3.20459 3.20828 3.20856 3.21170 3.21603 3.21905 3.22088 3.22674 3.23158 3.23278 3.23969 3.24127 3.24534 3.25209 3.25274 3.25673 3.26197 3.26609 3.26696 3.27113 3.27496 3.27863 3.28053 3.28421 3.28583 3.29213 3.29358 3.29710 3.29881 3.30279 3.30901 3.31147 3.31749 3.32260 3.32553 3.32806 3.33342 3.33591 3.33806 3.34107 3.34578 3.34829 3.34915 3.35568 3.35767 3.36374 3.36483 3.36973 3.37174 3.37316 3.37922 3.38101 3.38673 3.38725 3.38933 3.39285 3.39384 3.39709 3.40432 3.40927 3.41413 3.41697 3.42017 3.42229 3.42738 3.43021 3.43537 3.43636 3.43926 3.44215 3.44460 3.44920 3.45365 3.45428 3.45656 3.45719 3.46047 3.46408 3.46620 3.47140 3.47259 3.47525 3.48028 3.48130 3.48529 3.48649 3.49012 3.49497 3.49687 3.50342 3.50590 3.50762 3.50912 3.51219 3.51670 3.51778 3.52010 3.52551 3.52727 3.53124 3.53489 3.53832 3.54044 3.54489 3.54644 3.54943 3.55245 3.55783 3.56102 3.56615 3.56730 3.57197 3.57586 3.57664 3.58003 3.58680 3.58808 3.59349 3.59882 3.59930 3.60101 3.60305 3.61094 3.61338 3.61812 3.62352 3.62561 3.62885 3.63332 3.63520 3.63965 3.64227 3.64804 3.64972 3.65417 3.66002 3.66201 3.66820 3.67203 3.67306 3.67494 3.68146 3.68368 3.69413 3.69619 3.69948 3.70334 3.70520 3.71389 3.71641 3.71794 3.72168 3.72391 3.72967 3.73526 3.73811 3.74027 3.74447 3.75009 3.75324 3.75573 3.75687 3.76109 3.76636 3.76857 3.77211 3.77462 3.77670 3.78069 3.78599 3.78804 3.79032 3.79366 3.79467 3.79821 3.80056 3.80832 3.81191 3.81546 3.82007 3.82724 3.83180 3.83397 3.83799 3.84469 3.84596 3.85125 3.85464 3.86500 3.86879 3.87426 3.87933 3.88415 3.88874 3.89097 3.89551 3.90109 3.90383 3.90736 3.91040 3.91239 3.91972 3.92670 3.93011 3.93046 3.93541 3.94564 3.94777 3.95263 3.95546 3.96383 3.96981 3.97213 3.98332 3.98807 3.98922 3.99487 3.99560 4.00332 4.00903 4.01334 4.02034 4.02896 4.03433 4.03618 4.04126 4.04187 4.04629 4.05159 4.05627 4.06362 4.06738 4.07251 4.07787 4.08302 4.08379 4.09004 4.09372 4.09698 4.10111 4.10316 4.10812 4.11105 4.11491 4.12047 4.12805 4.12960 4.13178 4.13387 4.14373 4.14976 4.15471 4.15895 4.16248 4.16491 4.16858 4.17532 4.17972 4.18335 4.19035 4.19602 4.20000 4.20665 4.20999 4.21556 4.21901 4.22228 4.22349 4.22735 4.23193 4.23437 4.23744 4.24232 4.24639 4.25269 4.25680 4.25781 4.26147 4.26668 4.26864 4.27451 4.27852 4.27949 4.28319 4.28560 4.28706 4.28825 4.29169 4.29668 4.30114 4.30271 4.31123 4.31610 4.31722 4.32417 4.32919 4.33457 4.33804 4.34519 4.34805 4.35263 4.35473 4.35747 4.36149 4.36286 4.36837 4.37002 4.37358 4.37927 4.38196 4.38256 4.38835 4.39408 4.39836 4.40402 4.40720 4.40949 4.41256 4.41577 4.41869 4.42272 4.42539 4.43301 4.43418 4.43444 4.44406 4.44914 4.45369 4.45931 4.46313 4.46783 4.47845 4.48667 4.49036 4.49753 4.50609 4.51115 4.51312 4.51708 4.52381 4.52659 4.52935 4.53073 4.53536 4.54069 4.54154 4.54780 4.54966 4.55930 4.56940 4.57805 4.59157 4.59984 4.60432 4.61182 4.61817 4.63492 4.63770 4.65657 4.67124 4.67547 4.68809 4.69000 4.69713 4.69895 4.71066 4.71224 4.71878 4.72924 4.73458 4.73626 4.73858 4.73967 4.74875 4.75518 4.75797 4.75964 4.76210 4.76972 4.77801 4.77880 4.78247 4.79462 4.80534 4.80673 4.82064 4.82516 4.82702 4.83018 4.83551 4.84397 4.84547 4.85210 4.85408 4.86132 4.86557 4.86898 4.88255 4.88546 4.88597 4.89351 4.89905 4.91257 4.91884 4.92906 4.94154 4.94729 4.95465 4.95981 4.96439 4.98332 4.98766 4.99216 4.99755 5.00438 5.00529 5.00902 5.02068 5.02868 5.04040 5.04884 5.05266 5.05545 5.06041 5.06909 5.08077 5.08441 5.09600 5.10491 5.11711 5.12408 5.14676 5.15604 5.16215 5.16984 5.17313 5.17545 5.18604 5.18904 5.20136 5.20733 5.21598 5.22417 5.23162 5.24252 5.24673 5.24800 5.26147 5.26811 5.27364 5.27614 5.28114 5.28408 5.29490 5.30208 5.30599 5.30979 5.31616 5.31688 5.32089 5.32699 5.33578 5.34485 5.35192 5.35601 5.36917 5.37693 5.37809 5.38375 5.39397 5.39692 5.40738 5.41345 5.41942 5.43007 5.43107 5.43633 5.44801 5.45213 5.46025 5.46381 5.47435 5.48401 5.49331 5.49961 5.50365 5.50984 5.53495 5.54817 5.55524 5.56753 5.57354 5.58119 5.59497 5.59841 5.60058 5.61543 5.62898 5.63647 5.64590 5.64972 5.65668 5.66530 5.67614 5.68307 5.70534 5.72068 5.73880 5.74357 5.75378 5.76084 5.76403 5.77762 5.78802 5.79476 5.81512 5.82456 5.84736 5.85609 5.86639 5.87853 5.88759 5.89795 5.92008 5.93105 5.94613 5.95838 5.99936 6.02641 6.05658 6.06061 6.08295 6.08982 6.09670 6.10715 6.11684 6.12801 6.19740 6.20146 6.20916 6.23225 6.23784 6.24729 6.29316 6.34429 6.43898 6.44127 6.58256 6.63335 6.69317 6.70244 6.71458 6.86978 6.92895 6.94480 7.00485 7.00992 7.32880 7.37213 7.91402 12.96644 12.96726 12.97009 12.97109 12.97374 12.97575 12.97641 12.98677 13.01262 13.17265 13.18266 13.19787 13.23070 13.24913 13.30727 13.56076 22.97470 23.09724 23.11033 23.14229 23.18604 23.20262 23.23886 23.24476 23.25899 23.26224 23.31628 23.32351 23.34113 23.35298 23.37642 23.39941 23.42677 23.44198 23.44718 23.46507 23.48855 23.64257 23.73748 23.78477 23.81141 24.00043 24.03909 24.09425 24.11545 24.18303 33.11547 33.18294 33.38137 44.65078 Mulliken charges: 1 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 Br C C C C O N H H H H H H H C C C C H C H C H H H C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H -0.816868 1.090287 0.355228 -0.590518 -0.713175 -0.801843 0.233882 0.196899 0.197089 0.151961 0.169379 0.176832 0.106701 0.051162 0.239835 -0.093226 0.078997 -0.235359 0.110287 -0.305205 0.152588 -0.281972 0.129091 0.125138 0.166140 -0.401654 -0.072835 0.517641 -0.140966 -0.031721 -0.273809 0.533135 0.357603 -0.270340 -0.046591 0.130249 -0.373098 0.140536 0.084742 0.163449 0.095392 0.026944 0.086727 0.184093 0.126526 -0.486347 -0.054497 0.043604 -0.627177 -0.085073 0.682467 -0.080653 -0.305974 -0.263799 0.155248 -0.182978 0.159185 -0.198355 0.167222 0.164783 0.182992 0.00000 19.9128 -9.6271 0.0225 22.1178 -397.8558 -223.1613 -230.2132 71.6022 46.4855 -49.0712 -114.1124 60.5821 53.5302 71.6022 46.4855 -49.0712 4256.0261 101.6112 129.1592 1047.0595 -440.4930 -419.6229 1028.3724 70.9121 65.1984 226.6998 -42868.3700 -4520.1240 -14088.6186 4232.2096 1625.2533 1109.4884 815.2641 -1774.1158 309.3851 -7225.7023 -8031.4365 -3033.6938 -886.9733 -731.4985 93.7751 GINC-G4NODER18 ROOT 16-Jan-2026 0 TitleCard Required 0 1 Version=ES64L-G09RevD.01 HF=-5613.1448872 RMSD=8.696e-07 Dipole=7.8342823,-3.7875884,0.0088525 Quadrupole=-84.8397515,45.0413263,39.7984252,53.2344493,34.5608054,-36.4831998 PG=C01 [X(C30H25Br1Cu1N3O1)] 0 -7.558501 2.484822 1.640377 0 -6.036242 0.487009 -0.502738 0 -5.738005 -0.236228 0.793478 0 -5.241022 1.651634 -0.981026 0 -7.300374 0.11099 -1.168211 0 -6.461885 -1.159364 1.170889 0 -4.630253 0.212441 1.455543 0 -5.553098 1.954193 -1.980613 0 -5.403403 2.487351 -0.287703 0 -4.168459 1.433985 -0.99828 0 -8.092683 0.680812 -0.657735 0 -7.300104 0.384649 -2.222345 0 -7.529967 -0.946637 -1.024777 0 -4.108024 0.967314 1.028748 0 -4.114943 -0.223799 2.682087 0 -2.90016 0.356962 3.098662 0 -4.7278 -1.20377 3.483599 0 -2.304903 -0.042934 4.289688 0 -2.424771 1.108535 2.473425 0 -4.114395 -1.593149 4.675012 0 -5.6556 -1.654276 3.165177 0 -2.906714 -1.024555 5.085614 0 -1.363247 0.406309 4.591849 0 -4.590561 -2.356228 5.284755 0 -2.437554 -1.341615 6.01251 0 -3.980868 -4.327268 1.818683 0 -2.762276 -4.100325 2.427495 0 -1.931063 -3.059421 1.956371 0 -2.394542 -2.293967 0.858549 0 -4.362744 -3.51902 0.734647 0 -0.663373 -2.745456 2.552624 0 -1.59097 -1.200573 0.363874 0 -0.350796 -0.908787 0.986897 0 0.096868 -1.713834 2.08711 0 0.380396 0.192822 0.486437 0 1.332292 0.452643 0.94133 0 -0.127454 0.924406 -0.570035 0 -1.364893 0.54613 -1.127823 0 -0.329502 -3.34633 3.3935 0 -4.647995 -5.110757 2.161036 0 -2.436361 -4.703589 3.269979 0 -5.31392 -3.662705 0.235457 0 1.050797 -1.474582 2.548412 0 0.407163 1.77732 -0.974946 0 -1.790066 1.095167 -1.964095 0 -2.074916 -0.480507 -0.676717 0 -3.593809 -2.538948 0.261493 0 -4.087001 -1.456637 -1.349623 0 -4.801009 -0.83058 -2.936501 0 -5.223575 -0.347598 -3.987829 0 -5.74452 0.245528 -5.177464 0 -7.013679 -0.126628 -5.672859 0 -5.011224 1.233242 -5.871213 0 -7.528628 0.473122 -6.820871 0 -7.585722 -0.886818 -5.148289 0 -5.533665 1.827701 -7.018257 0 -4.033592 1.526968 -5.499091 0 -6.792759 1.451232 -7.49801 0 -8.507305 0.176164 -7.188764 0 -4.957251 2.587612 -7.539451 0 -7.197218 1.916476 -8.392871