Gaussian 09 28-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(MaxCycle=256) 481.88649999999967 1 1 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;39,40,57,53,55,51,52,37,50,38,42,41;24,25,33,29,31,27,28,26;1/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;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:60nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNC2C2C3C3C3C3HC3HC3HHHCC3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s1s5s6;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;s37;s37;s37;s38;s38;s39;s39;s39;s40;s40;s40;s42;s42;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;/rC:-4.1258,-.3436,-.7434;-2.7906,-4.4477,.0117;-3.0377,-4.5749,1.3657;-3.6054,-3.4938,2.0797;-3.88,-2.3145,1.3491;-3.1118,-3.2403,-.6353;-3.9222,-3.5354,3.4784;-4.4616,-1.1746,1.9999;-4.7866,-1.256,3.3747;-4.4938,-2.4624,4.0967;-5.3969,-.1275,3.9668;-5.6616,-.1507,5.0202;-5.653,.9859,3.193;-5.2814,.9861,1.837;-3.7048,-4.443,4.0336;-2.3609,-5.2619,-.5616;-2.807,-5.4987,1.8886;-2.96,-3.0996,-1.7005;-4.7423,-2.5019,5.153;-6.1288,1.8673,3.6082;-5.4592,1.8604,1.2213;-4.6923,-.0565,1.2496;-3.6347,-2.21,.0202;-4.3211,-.8165,-2.5054;-4.6886,-1.2652,-3.5835;-5.1251,-1.7868,-4.8401;-4.4405,-1.4623,-6.0282;-6.2563,-2.6257,-4.9039;-4.8842,-1.9644,-7.2496;-3.5672,-.8183,-5.982;-6.6938,-3.1194,-6.1307;-6.7819,-2.8811,-3.9881;-6.0093,-2.7923,-7.3049;-4.3508,-1.7099,-8.1611;-7.5678,-3.7634,-6.1708;-6.352,-3.1805,-8.2598;-3.9989,1.5779,-1.584;-5.3986,2.1158,-1.3042;-2.9269,2.0077,-.5972;-3.5491,1.8307,-3.0164;-5.5308,3.064,-.527;-6.3982,1.4993,-1.9846;-3.2178,1.9471,.4504;-2.0044,1.4387,-.758;-2.6899,3.0609,-.8042;-4.2823,1.5361,-3.7654;-3.3901,2.9163,-3.1043;-2.6009,1.3328,-3.2309;-6.1106,.6955,-2.5374;-7.79,1.7389,-1.9448;-8.6006,.8346,-2.6508;-8.3738,2.8084,-1.2491;-9.9831,.9941,-2.6577;-8.1404,.0123,-3.1945;-9.7622,2.9518,-1.2657;-7.7513,3.5102,-.7122;-10.5726,2.054,-1.9629;-10.5995,.2893,-3.2084;-10.2109,3.7824,-.7278;-11.6512,2.1805,-1.9692;/R:/0/N:39,40,33,57,29,31,53,55,2,13,27,28,3,11,51,52,7,10,25,24,6,14,26,4,9,50,5,8,38,37,1,42,23,22,41/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(24,25)(27,28)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,31.4,35.1 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3509027.1.iqtc09bis.q/Gau-60087.inp" -scrdir="/scratch/3509027.1.iqtc09bis.q/" mem=6GB nprocshared=16 #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=toluene) 5D 7F nosymm em 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=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=6,7=256,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title 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 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 12 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 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 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 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 3 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0.0000000 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= 1753 RedAO= T EigKep= 1.08D-06 NBF= 1753 NBsUse= 1736 1.00D-06 EigRej= 9.88D-07 NBFU= 1736 (5D, 7F) 12 15 16 17 18 19 20 21 30 32 34 35 36 43 44 45 46 47 48 49 54 56 58 59 60 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 6 7 8 9 10 11 13 14 24 25 26 27 28 29 31 33 37 38 39 40 50 51 52 53 55 57 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 22 23 42 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 41 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 1 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 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 60 60 60 1.00e+00 60 T Grimme-D3 -0.0741725699 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 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 0 481.88649999999967 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;39,40,57,53,55,51,52,37,50,38,42,41;24,25,33,29,31,27,28,26;1/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;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:60nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNC2C2C3C3C3C3HC3HC3HHHCC3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s1s5s6;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;s37;s37;s37;s38;s38;s39;s39;s39;s40;s40;s40;s42;s42;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;/rC:-4.1258,-.3436,-.7434;-2.7906,-4.4477,.0117;-3.0377,-4.5749,1.3657;-3.6054,-3.4938,2.0797;-3.88,-2.3145,1.3491;-3.1118,-3.2403,-.6353;-3.9222,-3.5354,3.4784;-4.4616,-1.1746,1.9999;-4.7866,-1.256,3.3747;-4.4938,-2.4624,4.0966;-5.3969,-.1275,3.9668;-5.6616,-.1507,5.0201;-5.653,.9859,3.1931;-5.2814,.9861,1.837;-3.7048,-4.443,4.0336;-2.3609,-5.2619,-.5616;-2.807,-5.4987,1.8886;-2.96,-3.0996,-1.7005;-4.7423,-2.5019,5.153;-6.1288,1.8673,3.6082;-5.4592,1.8604,1.2213;-4.6923,-.0565,1.2496;-3.6347,-2.21,.0202;-4.3211,-.8165,-2.5054;-4.6886,-1.2652,-3.5835;-5.1251,-1.7867,-4.8401;-4.4405,-1.4623,-6.0282;-6.2563,-2.6257,-4.9039;-4.8842,-1.9644,-7.2496;-3.5672,-.8183,-5.982;-6.6938,-3.1194,-6.1307;-6.7819,-2.8811,-3.9881;-6.0093,-2.7923,-7.3049;-4.3508,-1.7099,-8.1611;-7.5678,-3.7634,-6.1708;-6.352,-3.1805,-8.2598;-3.9988,1.5779,-1.584;-5.3986,2.1158,-1.3042;-2.9269,2.0077,-.5972;-3.5491,1.8307,-3.0164;-5.5308,3.064,-.527;-6.3982,1.4993,-1.9846;-3.2178,1.9471,.4504;-2.0044,1.4387,-.758;-2.6899,3.0609,-.8042;-4.2823,1.5361,-3.7654;-3.3901,2.9163,-3.1043;-2.6009,1.3328,-3.2309;-6.1106,.6955,-2.5374;-7.79,1.739,-1.9448;-8.6006,.8346,-2.6508;-8.3738,2.8084,-1.2491;-9.9831,.9941,-2.6577;-8.1404,.0123,-3.1945;-9.7622,2.9518,-1.2657;-7.7513,3.5102,-.7122;-10.5726,2.054,-1.9629;-10.5995,.2893,-3.2084;-10.2109,3.7824,-.7277;-11.6512,2.1805,-1.9692;/R:/0/N:39,40,33,57,29,31,53,55,2,13,27,28,3,11,51,52,7,10,25,24,6,14,26,4,9,50,5,8,38,37,1,42,23,22,41/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(24,25)(27,28)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,31.4,35.1 0.1252008 0.0896260 0.0655751 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= 1876 1876 1877 1881 1881 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 1 1 -3022.32090732998 -3026.71886865335 -4.397961323367 -3010.92852059673 15.790348056622 -2987.58354697115 23.344973625580 -3035.18614698748 -47.602600016335 -3036.25034375106 -1.064196763580 -3037.82763350205 -1.577289750989 -3038.05667135186 -0.229037849803 -3038.31398250563 -0.257311153772 -3038.62190113447 -0.307918628843 -3038.74645328254 -0.124552148072 -3038.75614424627 -0.009690963724 -3038.75979160703 -0.003647360768 -3038.76005716567 -0.000265558636 -3038.76017240020 -0.000115234526 -3038.76019006264 -0.000017662441 -3038.76019262882 -0.000002566181 -3038.76019313021 -0.000000501396 -3038.76019335369 -0.000000223471 -3038.76019339803 -0.000000044342 -3038.76019311027 0.000000287759 -3038.76019312215 -0.000000011881 -3038.76019311561 0.000000006543 -3038.76019310945 0.000000006154 -3038.76019310676 0.000000002692 -3038.76019310707 -0.000000000311 -3038.76019310808 -0.000000001009 -3038.76019310870 -0.000000000621 -3038.76019310813 0.000000000575 -3038.76019310802 0.000000000104 -3038.76019311 30 3.028132611522e+03 -1.539787544827e+04 5.202567528805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 12088430 IEndB= 12088430 NGot= 805306368 MDV= 797277989 LenX= 797277989 LenY= 793283987 Requested convergence on RMS density matrix=1.00D-06 within 256 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. PT269935.200S Wed Jan 28 23:56:29 2026 -19.15556 -14.42038 -14.41468 -14.40525 -10.33674 -10.29778 -10.29296 -10.29097 -10.28510 -10.28375 -10.26473 -10.26440 -10.26307 -10.26099 -10.26080 -10.24933 -10.24852 -10.24693 -10.24621 -10.23967 -10.22721 -10.21853 -10.21787 -10.21746 -10.21435 -10.21320 -10.21279 -10.21267 -10.21232 -10.21152 -10.20977 -10.20882 -10.20856 -10.20582 -4.42231 -2.92067 -2.92023 -2.89990 -1.09784 -1.04524 -1.01838 -0.99407 -0.92051 -0.89877 -0.88884 -0.87906 -0.87482 -0.86374 -0.81965 -0.81834 -0.81630 -0.78847 -0.78491 -0.78327 -0.76090 -0.74697 -0.72891 -0.71797 -0.70944 -0.70202 -0.67558 -0.66157 -0.65689 -0.64362 -0.63894 -0.62442 -0.61309 -0.60452 -0.58748 -0.57606 -0.57450 -0.55536 -0.55381 -0.54178 -0.54017 -0.52847 -0.52238 -0.51673 -0.51151 -0.50319 -0.49867 -0.49495 -0.49471 -0.49221 -0.48638 -0.48484 -0.47735 -0.47520 -0.47276 -0.47051 -0.46843 -0.46137 -0.45922 -0.45521 -0.45268 -0.44316 -0.43917 -0.43243 -0.42965 -0.42166 -0.42130 -0.41593 -0.41461 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0.88404 0.88870 0.89173 0.89363 0.89832 0.90207 0.90556 0.90771 0.91053 0.91446 0.91729 0.91856 0.92171 0.92373 0.92577 0.92990 0.93387 0.93532 0.93798 0.94232 0.94333 0.94505 0.94832 0.94907 0.95210 0.95470 0.95933 0.96076 0.96276 0.96610 0.96874 0.97243 0.97436 0.97802 0.98118 0.98202 0.98502 0.98742 0.98929 0.99354 0.99659 0.99960 1.00166 1.00540 1.01009 1.01545 1.01716 1.01915 1.02379 1.02455 1.03080 1.03204 1.03415 1.03837 1.03916 1.04423 1.04511 1.04992 1.05139 1.05906 1.06142 1.06299 1.06886 1.07163 1.07670 1.08106 1.08365 1.08690 1.09299 1.09502 1.09602 1.10070 1.10496 1.11014 1.11533 1.11945 1.12298 1.12731 1.12840 1.13077 1.13713 1.14041 1.14263 1.14588 1.15019 1.15116 1.15867 1.16152 1.16470 1.16864 1.17441 1.17624 1.17711 1.17981 1.18173 1.18515 1.18764 1.19000 1.19270 1.19665 1.19779 1.20632 1.20816 1.21502 1.21774 1.21981 1.22331 1.22675 1.22967 1.23131 1.23829 1.23941 1.24435 1.24577 1.24733 1.24849 1.25368 1.25824 1.26051 1.26611 1.26962 1.26978 1.27190 1.27585 1.28063 1.28271 1.28519 1.28877 1.29329 1.29565 1.30092 1.30523 1.30811 1.31023 1.31333 1.31526 1.32267 1.32502 1.32902 1.33141 1.33547 1.34179 1.34204 1.34385 1.34761 1.35350 1.36059 1.36235 1.36399 1.36838 1.36944 1.37528 1.37655 1.38380 1.38721 1.38940 1.39339 1.39485 1.39932 1.40083 1.40561 1.41157 1.41200 1.41382 1.41480 1.41638 1.42080 1.42366 1.42747 1.43070 1.43281 1.43807 1.43869 1.43956 1.44553 1.44780 1.45382 1.45926 1.46242 1.46431 1.46767 1.47461 1.47708 1.47962 1.48398 1.49089 1.49349 1.49481 1.49842 1.49988 1.50055 1.50365 1.50935 1.51210 1.51632 1.52303 1.52947 1.53217 1.53372 1.53451 1.53975 1.54504 1.54952 1.55034 1.55339 1.55738 1.55950 1.56193 1.56467 1.56932 1.57876 1.58257 1.58407 1.59112 1.59445 1.59673 1.60195 1.60813 1.61403 1.61802 1.62355 1.62627 1.62935 1.63403 1.64100 1.64525 1.64991 1.65458 1.65938 1.66550 1.66944 1.67161 1.67394 1.68200 1.68502 1.68646 1.69167 1.69254 1.69853 1.70065 1.70736 1.70929 1.71177 1.71584 1.71764 1.72269 1.72732 1.72977 1.73513 1.73611 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2.36857 2.37424 2.37674 2.38031 2.38576 2.38984 2.40098 2.40608 2.41725 2.42538 2.42964 2.43922 2.44187 2.44953 2.45591 2.46785 2.47695 2.48482 2.49075 2.49148 2.49745 2.50578 2.51240 2.52120 2.53002 2.53578 2.53813 2.55185 2.55916 2.56326 2.57056 2.58142 2.58891 2.58958 2.59841 2.60402 2.61186 2.61449 2.61780 2.62348 2.64223 2.64863 2.65499 2.65859 2.66589 2.67210 2.67603 2.68650 2.69588 2.69762 2.69964 2.70476 2.70785 2.71094 2.71382 2.71670 2.71917 2.72702 2.73087 2.73309 2.73617 2.73781 2.74333 2.74937 2.75014 2.75232 2.75886 2.77028 2.77395 2.77759 2.78597 2.79226 2.79750 2.80127 2.80784 2.81165 2.81894 2.82132 2.82884 2.84556 2.84984 2.86056 2.86357 2.86688 2.87123 2.87672 2.87956 2.88365 2.88785 2.88960 2.89123 2.89715 2.90504 2.90761 2.91246 2.91825 2.92146 2.92449 2.92770 2.93130 2.93562 2.93762 2.94756 2.94839 2.95304 2.95535 2.95857 2.97354 2.97878 2.98140 2.98635 2.99025 2.99600 2.99841 2.99958 3.00565 3.00886 3.01136 3.01503 3.01794 3.02290 3.02931 3.02987 3.03332 3.03607 3.04094 3.04203 3.04517 3.04603 3.05454 3.05571 3.05823 3.06174 3.06731 3.06954 3.07172 3.07468 3.07871 3.08261 3.08507 3.08975 3.09036 3.09324 3.09801 3.10029 3.10236 3.10362 3.10721 3.10816 3.11076 3.11385 3.11720 3.12383 3.12836 3.12851 3.13122 3.13217 3.13545 3.14099 3.14400 3.14919 3.15173 3.15514 3.15872 3.16038 3.16745 3.16772 3.17315 3.17884 3.17988 3.18556 3.18602 3.19093 3.19379 3.19739 3.20002 3.20522 3.20880 3.21155 3.21350 3.21773 3.22026 3.22568 3.22854 3.23311 3.23680 3.24326 3.24807 3.25118 3.25495 3.25963 3.26147 3.26255 3.26438 3.27094 3.27590 3.28021 3.28196 3.28390 3.28948 3.29112 3.29636 3.29854 3.30372 3.30496 3.30707 3.30789 3.31228 3.31677 3.32600 3.32858 3.33047 3.33425 3.33805 3.34192 3.34419 3.34666 3.35040 3.35179 3.35463 3.35896 3.36112 3.36783 3.37011 3.37078 3.37493 3.37667 3.37870 3.38339 3.38428 3.38970 3.39159 3.39561 3.40100 3.40165 3.40498 3.41134 3.41277 3.41760 3.42002 3.42085 3.42493 3.42868 3.43054 3.43174 3.43332 3.43880 3.44380 3.44761 3.44815 3.45189 3.45550 3.45671 3.46042 3.46346 3.46678 3.46948 3.47399 3.47860 3.48149 3.48446 3.48786 3.49308 3.49535 3.50002 3.50244 3.50539 3.50881 3.51424 3.51616 3.51848 3.52004 3.52480 3.52856 3.53065 3.53771 3.53861 3.54129 3.54463 3.55055 3.55254 3.55393 3.55806 3.56123 3.56352 3.56829 3.57444 3.57555 3.57830 3.58520 3.58953 3.59465 3.59697 3.60128 3.60607 3.61048 3.61376 3.61710 3.62162 3.63350 3.63712 3.63919 3.64240 3.64916 3.65375 3.65656 3.66253 3.66560 3.66943 3.67218 3.67585 3.68107 3.68474 3.69066 3.69348 3.69798 3.70147 3.70389 3.70840 3.71786 3.71948 3.72177 3.72467 3.72865 3.73070 3.73486 3.73809 3.74016 3.74295 3.74513 3.74628 3.75250 3.75943 3.76155 3.76482 3.76655 3.77174 3.78015 3.78411 3.79083 3.79879 3.80387 3.81127 3.81824 3.82028 3.82179 3.82744 3.83114 3.83360 3.83796 3.83958 3.84749 3.85101 3.85373 3.86021 3.86214 3.86659 3.87445 3.87750 3.88101 3.88451 3.89135 3.89363 3.90274 3.90716 3.90949 3.91415 3.91791 3.92631 3.92781 3.93306 3.94011 3.94574 3.94699 3.95410 3.96696 3.96874 3.97127 3.97303 3.97403 3.97551 3.98186 3.98552 3.98878 3.99362 3.99463 4.00532 4.00811 4.01579 4.01870 4.02360 4.02739 4.02956 4.03166 4.03739 4.03990 4.05438 4.05768 4.06749 4.06906 4.07172 4.07796 4.08055 4.08851 4.09469 4.09807 4.10639 4.10803 4.11202 4.11449 4.11961 4.12380 4.12937 4.13196 4.13541 4.13913 4.14305 4.14679 4.15020 4.15157 4.15412 4.16049 4.17113 4.17572 4.18316 4.19129 4.19561 4.19766 4.20597 4.20993 4.21341 4.21370 4.21580 4.22512 4.22800 4.22966 4.23289 4.23389 4.23781 4.23886 4.24698 4.24939 4.25110 4.25192 4.25477 4.25910 4.26115 4.26855 4.27288 4.27480 4.28057 4.28298 4.28413 4.29019 4.29663 4.30754 4.30983 4.31537 4.31662 4.31953 4.32241 4.32536 4.32952 4.33384 4.33583 4.34112 4.34922 4.35168 4.35639 4.36201 4.36436 4.36731 4.37028 4.37498 4.37900 4.38654 4.39711 4.40268 4.40876 4.41138 4.41596 4.42695 4.43261 4.43899 4.44259 4.44888 4.45067 4.45344 4.45918 4.46280 4.47116 4.47238 4.47864 4.47900 4.49583 4.49775 4.50814 4.51297 4.52798 4.53665 4.53851 4.55725 4.56181 4.56895 4.57310 4.58266 4.59120 4.60831 4.61238 4.62506 4.63203 4.63979 4.64233 4.64620 4.65324 4.66077 4.66661 4.67103 4.67635 4.68184 4.68354 4.68553 4.69513 4.69892 4.70502 4.70818 4.71435 4.71939 4.72407 4.73079 4.73744 4.74650 4.75112 4.75465 4.76744 4.77451 4.77661 4.78139 4.78815 4.79359 4.79488 4.79736 4.79940 4.80649 4.81767 4.82062 4.82209 4.82493 4.83321 4.84054 4.84467 4.84723 4.85496 4.87104 4.87531 4.88238 4.88866 4.89239 4.89456 4.90437 4.92271 4.93519 4.93712 4.94182 4.94782 4.95549 4.96134 4.97354 4.97514 4.97606 4.98028 4.98350 4.99422 5.01175 5.01451 5.02189 5.03332 5.03841 5.05075 5.06445 5.08085 5.08361 5.08509 5.09052 5.09913 5.10918 5.11049 5.11986 5.12970 5.13481 5.14496 5.15531 5.15887 5.17037 5.17574 5.19178 5.19881 5.20696 5.21193 5.21402 5.22230 5.22967 5.23149 5.23483 5.24202 5.24910 5.25093 5.26276 5.26773 5.27371 5.27781 5.28271 5.29142 5.30238 5.30904 5.31889 5.32112 5.33802 5.34210 5.35128 5.35428 5.36140 5.36619 5.36900 5.37874 5.38651 5.39177 5.39953 5.40470 5.40952 5.42527 5.43368 5.43738 5.44275 5.45929 5.46640 5.49012 5.49429 5.50264 5.51227 5.52347 5.52945 5.53833 5.54785 5.55624 5.57021 5.57705 5.58490 5.59179 5.60345 5.60937 5.61761 5.62623 5.64026 5.64635 5.65526 5.67118 5.68652 5.69354 5.70718 5.71524 5.71922 5.72435 5.72818 5.73787 5.75245 5.76341 5.76514 5.79501 5.82732 5.83626 5.83921 5.84184 5.85455 5.87465 5.88680 5.90496 5.91186 5.97990 5.99406 6.00677 6.02426 6.04015 6.06047 6.06953 6.07774 6.08656 6.12459 6.16868 6.17284 6.17553 6.19175 6.20489 6.25870 6.27876 6.37823 6.38805 6.50960 6.57840 6.62021 6.64580 6.68861 6.82745 6.87546 6.88831 6.92662 6.97298 7.26252 7.35370 12.84102 12.84279 12.84440 12.84656 12.85137 12.85336 12.85762 12.86161 12.86872 13.06900 13.08101 13.12656 13.14676 13.17940 13.21551 13.43774 22.96314 23.02511 23.04684 23.08484 23.11086 23.11869 23.14054 23.17539 23.18524 23.20006 23.21849 23.22377 23.23391 23.28803 23.29995 23.33030 23.33975 23.34304 23.37815 23.39288 23.41585 23.66647 23.67457 23.73632 23.87922 23.93814 23.96819 24.04471 24.06679 24.15469 32.96492 33.02274 33.30924 44.56004 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 Cu C C C C C C C C C C H C C H H H H H H H N N C C C C C C H C H C H H H C C C C O N H H H H H H H C C C C H C H C H H H -0.520327 -0.245617 -0.043905 0.281439 -0.007278 0.132774 -0.153966 0.012974 0.314839 -0.140981 -0.125959 0.084481 -0.369138 0.023688 0.083382 0.120844 0.095057 0.117985 0.073376 0.131987 0.356685 -0.153117 -0.470414 0.076913 -0.071344 0.599895 -0.102895 -0.138530 -0.172929 0.119578 -0.229326 0.124146 -0.133935 0.113719 0.110612 0.122131 1.567439 0.613537 -0.962619 -0.783294 -0.739535 0.080318 0.186500 0.123145 0.195034 0.194505 0.251665 0.134574 0.200996 0.126556 -0.184780 -0.149963 -0.225331 0.205228 -0.211596 0.158106 -0.140785 0.107568 0.104724 0.131165 1.00000 -20.9110 -7.3333 2.1098 22.2598 -92.2386 -165.5299 -138.0130 25.5482 -8.2506 -5.1285 39.6886 -33.6027 -6.0859 25.5482 -8.2506 -5.1285 2490.5740 117.5192 591.0169 965.9351 33.0082 201.4023 741.0381 -14.2645 268.5246 -38.6151 -33455.8069 -5848.7414 -10627.2530 -399.5364 -3680.5747 302.0105 -509.9606 -4166.2871 124.0656 -7247.0476 -6995.3961 -2941.6049 479.8194 -1608.1385 679.6640 GINC-G1NODER29 ROOT 28-Jan-2026 0 Title 1 1 Version=ES64L-G09RevD.01 HF=-3038.7601931 RMSD=8.396e-07 Dipole=1.7234035,-1.9715987,2.8146738 Quadrupole=29.5075003,-24.9828139,-4.5246864,18.9944901,-6.1341359,-3.8129061 PG=C01 [X(C30H25Cu1N3O1)] 0 -4.12579 -0.343577 -0.743394 0 -2.790586 -4.447703 0.011651 0 -3.037697 -4.574898 1.365678 0 -3.605391 -3.493826 2.079724 0 -3.88002 -2.314486 1.349134 0 -3.111758 -3.240272 -0.635286 0 -3.922155 -3.535391 3.478438 0 -4.461576 -1.174615 1.99987 0 -4.786556 -1.25597 3.374721 0 -4.493834 -2.462408 4.096647 0 -5.396897 -0.12745 3.966846 0 -5.661648 -0.15073 5.020147 0 -5.652985 0.985875 3.193051 0 -5.281433 0.986146 1.836979 0 -3.704752 -4.442986 4.033602 0 -2.36094 -5.261868 -0.561567 0 -2.807009 -5.498677 1.888603 0 -2.959982 -3.099638 -1.70045 0 -4.742315 -2.501914 5.152994 0 -6.128795 1.867316 3.608239 0 -5.459212 1.86037 1.221329 0 -4.692268 -0.056529 1.249649 0 -3.634716 -2.20995 0.020216 0 -4.321083 -0.816522 -2.505402 0 -4.688644 -1.265232 -3.58352 0 -5.125131 -1.786748 -4.840096 0 -4.440473 -1.462256 -6.028194 0 -6.256293 -2.625742 -4.903934 0 -4.884249 -1.964375 -7.249603 0 -3.567192 -0.818295 -5.98202 0 -6.693795 -3.119387 -6.130689 0 -6.781891 -2.881066 -3.988107 0 -6.009314 -2.792315 -7.304931 0 -4.350759 -1.709888 -8.161106 0 -7.567795 -3.763398 -6.170803 0 -6.351986 -3.180517 -8.259813 0 -3.998845 1.577904 -1.583959 0 -5.398608 2.115793 -1.304172 0 -2.926938 2.007723 -0.597211 0 -3.549067 1.830693 -3.016403 0 -5.530755 3.064026 -0.526993 0 -6.3982 1.499309 -1.984614 0 -3.217808 1.947074 0.450417 0 -2.004354 1.438688 -0.758033 0 -2.689881 3.060914 -0.804155 0 -4.282293 1.536126 -3.765379 0 -3.390052 2.916338 -3.104337 0 -2.600863 1.332775 -3.230926 0 -6.110569 0.695474 -2.537395 0 -7.790045 1.738953 -1.944799 0 -8.600604 0.834615 -2.650783 0 -8.373764 2.808428 -1.249061 0 -9.983142 0.994141 -2.657696 0 -8.140398 0.012263 -3.194461 0 -9.762207 2.951763 -1.265668 0 -7.751277 3.51023 -0.712174 0 -10.572646 2.054031 -1.962865 0 -10.599525 0.28925 -3.208438 0 -10.210875 3.782372 -0.727746 0 -11.651186 2.180481 -1.969209