Gaussian 09 16-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen SP #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=n,n-dimethylformamide) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(MaxCycle=256) guess=read geom=check 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=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;24,25,33,29,31,27,28,26;37;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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;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:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNN2C2C2C3C3C3C3HC3HC3HHHBrC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s4s14;s1;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s1;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.4399,.6404,-1.5736;-.6219,-2.2416,-1.8425;-1.1647,-1.593,.3166;-.2079,-1.859,-3.1686;-.8482,-3.6078,-1.5475;-1.4227,-2.9219,.6947;-1.2648,-.782,1.0296;-.0215,-2.8524,-4.1604;-.6541,-4.5913,-2.5761;-1.2612,-3.9304,-.2353;-1.7384,-3.1342,1.7104;.3944,-2.4153,-5.4393;-.2559,-4.2298,-3.8296;.3733,-.1551,-4.6172;-.8324,-5.6339,-2.3293;-1.4459,-4.9684,.0271;.5941,-1.0673,-5.6672;.5513,-3.1448,-6.229;-.1094,-4.9789,-4.6026;.512,.9122,-4.7667;.9136,-.7007,-6.6369;-.7771,-1.2596,-.913;-.0146,-.5385,-3.4069;-.7795,2.4139,-2.1611;-1.0297,3.5412,-2.5873;-1.3385,4.849,-3.0821;-1.9751,5.8019,-2.2576;-1.0191,5.2151,-4.4077;-2.2808,7.0716,-2.7447;-2.2273,5.5344,-1.2352;-1.3262,6.4875,-4.8871;-.5299,4.4918,-5.0543;-1.9586,7.4209,-4.0599;-2.7723,7.7913,-2.0951;-1.0721,6.7506,-5.9107;-2.1985,8.4116,-4.4366;1.1708,1.2314,.3607;3.2802,1.4319,2.1494;2.7927,.3749,3.071;4.4077,1.0384,1.2486;3.1488,2.8924,2.473;3.1669,-.8003,2.9639;1.9246,.7967,4.0592;4.3375,-.007,.9443;4.4501,1.6804,.3637;5.3647,1.1626,1.7846;2.1471,3.1922,2.7966;3.8509,3.1611,3.28;3.4064,3.502,1.6019;1.6623,1.7737,4.0479;1.2776,.0417,5.051;.3791,.7296,5.8908;1.4814,-1.3361,5.2519;-.2998,.0582,6.9037;.2201,1.7952,5.7411;.7913,-1.9941,6.2727;2.1717,-1.8691,4.6142;-.0997,-1.3117,7.1035;-.9881,.6098,7.5388;.9597,-3.0586,6.416;-.629,-1.836,7.8942;/R:/0/N:33,29,31,17,6,27,28,12,10,13,9,25,24,14,3,26,8,5,4,2,37,1,23,22;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(6,7);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2;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/3503954.1.iqtc09.q/Gau-12595.inp" -scrdir="/scratch/3503954.1.iqtc09.q/" chk=os_ts_xat_52.chk mem=6GB nprocshared=16 #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=n,n-dimethylformamide) 5 1/29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,8=11,11=2,14=-4,16=1,25=1,30=1,70=32201,72=148,74=-5,75=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,6=6,7=256,38=6,53=148,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Redundant internal coordinates found in file. 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 63 12 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 1 1 1 14 14 12 12 12 12 12 12 1 12 1 12 1 1 1 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 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 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 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 3 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 2 2 0 0 0 0 0 0 1 0 1 0 1 1 1 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 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -5.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (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= 1.11D-06 NBF= 1810 NBsUse= 1797 1.00D-06 EigRej= 7.96D-07 NBFU= 1797 (5D, 7F) 7 11 15 16 18 19 20 21 30 32 34 35 36 44 45 46 47 48 49 50 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 6 8 9 10 12 13 14 17 24 25 26 27 28 29 31 33 38 39 40 41 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 22 23 43 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 42 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 37 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 -0.0627481265 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 0.0913099 0.0583817 0.0415947 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= 1918 1923 1923 1923 1929 MxSgAt= 61 MxSgA2= 61. 1 open 1 1 1 -2094.82752427347 -2732.94622887030 -638.118704596832 -4644.27419397240 -1911.327965102101 -4672.76293066599 -28.488736693593 -5178.32700794746 -505.564077281468 -5490.38160581641 -312.054597868952 -5312.56786975009 177.813736066322 -5573.25175586559 -260.683886115505 -5490.72524176640 82.526514099192 -5599.10781554358 -108.382573777180 -5559.24035821266 39.867457330920 -5609.14863645596 -49.908278243298 -5610.24370544563 -1.095068989674 -5612.66203050896 -2.418325063323 -5612.19066853332 0.471361975633 -5612.05880680042 0.131861732905 -5613.09155416201 -1.032747361587 -5613.11124252291 -0.019688360906 -5613.13858235448 -0.027339831564 -5613.13931773715 -0.000735382675 -5613.14006290907 -0.000745171914 -5613.14013830288 -0.000075393818 -5613.14016860577 -0.000030302883 -5613.14017029185 -0.000001686079 -5613.14017073538 -0.000000443533 -5613.14017089202 -0.000000156637 -5613.14017089930 -0.000000007280 -5613.14017089745 0.000000001844 -5613.14017090062 -0.000000003170 -5613.14017090664 -0.000000006015 -5613.14017090593 0.000000000704 -5613.14017090784 -0.000000001904 -5613.14017090855 -0.000000000717 -5613.14017090999 -0.000000001433 -5613.14017091 34 0.0000 5.598502044282e+03 -2.279035012550e+04 6.848773519008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 12881757 IEndB= 12881757 NGot= 805306368 MDV= 796748692 LenX= 796748692 LenY= 792490660 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. 0.0000 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 Cu C C C C C H C C C H C C C H H C H H H H N N C C C C C C H C H C H H H 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 63 13 13 13 13 13 1 13 13 13 1 13 13 13 1 1 13 1 1 1 1 14 14 13 13 13 13 13 13 1 13 1 13 1 1 1 79 13 13 13 13 17 14 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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4.79490 4.80302 4.80507 4.81902 4.82299 4.82355 4.82685 4.83073 4.83902 4.84579 4.84900 4.85106 4.85929 4.87105 4.87419 4.87523 4.87994 4.88155 4.88706 4.89374 4.90203 4.92182 4.93019 4.93304 4.94293 4.94886 4.95300 4.97963 4.98339 4.98395 4.99143 4.99345 4.99940 5.00803 5.00853 5.01292 5.02937 5.03231 5.03358 5.04671 5.05657 5.07381 5.07655 5.08640 5.08929 5.10600 5.12136 5.12720 5.12787 5.13941 5.14033 5.14732 5.15686 5.16753 5.17357 5.18321 5.19008 5.20883 5.21341 5.21809 5.22995 5.24238 5.24936 5.25665 5.26003 5.26333 5.26584 5.26797 5.27027 5.27481 5.28092 5.29062 5.29912 5.30462 5.30904 5.31105 5.32027 5.32701 5.33098 5.34619 5.34868 5.35595 5.37311 5.37628 5.38012 5.38498 5.39390 5.39641 5.39915 5.40367 5.41503 5.42030 5.42687 5.43593 5.44710 5.44856 5.45085 5.45797 5.46334 5.46672 5.48109 5.49280 5.51687 5.52668 5.54350 5.54447 5.55382 5.56653 5.56838 5.59267 5.59389 5.60301 5.61297 5.62285 5.63509 5.64565 5.65089 5.65843 5.66011 5.67487 5.70266 5.70997 5.71186 5.73673 5.74635 5.74875 5.75579 5.75654 5.76211 5.78826 5.78931 5.80141 5.80731 5.86328 5.86441 5.86909 5.87466 5.87649 5.90102 5.94274 5.94543 6.01786 6.02184 6.03176 6.04880 6.05765 6.08140 6.08880 6.10496 6.10819 6.15225 6.16014 6.18556 6.19778 6.22155 6.22227 6.26895 6.30959 6.41003 6.41776 6.53061 6.60592 6.62915 6.65558 6.70822 6.82024 6.88718 6.92463 6.93940 6.97576 7.29937 7.31031 8.30679 12.97390 12.97448 12.97550 12.97651 12.97986 12.98037 12.98264 12.98604 13.00026 13.16796 13.17686 13.19723 13.21806 13.26148 13.28389 13.50428 22.89502 23.01053 23.06265 23.08138 23.12754 23.14857 23.17329 23.19648 23.20692 23.21779 23.24267 23.24426 23.26883 23.30258 23.32626 23.34368 23.36269 23.38503 23.38786 23.40719 23.43214 23.52269 23.69853 23.70278 23.76578 23.88917 23.98385 24.07764 24.07823 24.23644 32.91790 33.03759 33.26576 44.42431 1.1955 -8.6434 0.5306 8.7418 -226.8588 -191.7098 -173.2841 24.9971 -14.4484 43.6271 -29.5745 5.5744 24.0002 24.9971 -14.4484 43.6271 -87.6594 -452.4739 -16.6551 -85.3811 -58.2533 99.9474 -37.4683 -151.9778 38.6095 42.5319 -3786.7403 -12089.4790 -16201.1607 787.2951 -1829.1860 305.2197 1565.5180 -2524.0618 1854.5038 -2879.6329 -3950.2887 -4510.4542 710.2771 -489.6661 303.9514 GINC-G4NODER14 ROOT 16-Jan-2026 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-5613.1401709 S2=0. S2-1=0. S2A=0. RMSD=1.366e-07 Dipole=0.4703419,-3.4005723,0.2087367 Quadrupole=-21.9879493,4.1444218,17.8435275,18.5847445,-10.7419947,32.4356497 PG=C01 [X(C30H25Br1Cu1N3O1)] 0 -0.4399447238 0.6404287504 -1.5735621137 0 -0.6219394607 -2.2415539413 -1.8424510748 0 -1.1647049103 -1.5930483741 0.3166319396 0 -0.2079459469 -1.8589954786 -3.1686176098 0 -0.8481512468 -3.6077660713 -1.5474994137 0 -1.4227156091 -2.9218663438 0.6947267785 0 -1.2647835869 -0.7820470881 1.0295997716 0 -0.0214822166 -2.8523590026 -4.1603934661 0 -0.6540894526 -4.5912861195 -2.5761454119 0 -1.2612063064 -3.9304024511 -0.2353126197 0 -1.7383996021 -3.1341885315 1.7103944491 0 0.3943900351 -2.4152912088 -5.439281948 0 -0.255899453 -4.2298175886 -3.8296450033 0 0.3733237528 -0.1551203073 -4.6172152689 0 -0.8324393937 -5.6339251515 -2.3293070023 0 -1.4458817313 -4.9683508602 0.0271074434 0 0.5940668288 -1.0672864277 -5.6671825127 0 0.5512630639 -3.1447614954 -6.2289702072 0 -0.1094002942 -4.9789279564 -4.6025747727 0 0.5120460641 0.9121945739 -4.7666691885 0 0.9136354702 -0.7006923975 -6.6369409571 0 -0.7770609923 -1.2596153363 -0.9130063693 0 -0.0145514373 -0.5385372398 -3.4069387721 0 -0.7794809521 2.4138890889 -2.1610883144 0 -1.0297188219 3.541149537 -2.5873429515 0 -1.3384518448 4.8490017138 -3.0821205965 0 -1.9751290927 5.801851047 -2.2575747483 0 -1.0190837177 5.2150595102 -4.407676834 0 -2.2808399622 7.0715999883 -2.7447504954 0 -2.2272845 5.534415482 -1.2351920716 0 -1.3262373363 6.4874750925 -4.8870797519 0 -0.5299337273 4.491804361 -5.0542922909 0 -1.9585827447 7.420882577 -4.0598940448 0 -2.7722580916 7.7913301939 -2.0950496233 0 -1.0721373688 6.7506212763 -5.9107014119 0 -2.1984932755 8.4115779441 -4.4366283125 0 1.1707921758 1.2313901214 0.360700452 0 3.2801890143 1.4319231016 2.1494061885 0 2.7927370076 0.374889976 3.0710172133 0 4.4077276596 1.0383947429 1.248623358 0 3.1487952002 2.8923841543 2.4730464998 0 3.1669195485 -0.8002677009 2.9639488382 0 1.9246037177 0.7967098124 4.0592430439 0 4.3374664732 -0.0069901976 0.9442971995 0 4.4500872241 1.6803789502 0.3637068486 0 5.3647126773 1.1626410629 1.7846451251 0 2.1470572531 3.1922422382 2.7966115406 0 3.8508723281 3.1611429586 3.2800060315 0 3.4064356707 3.5020348758 1.6019440006 0 1.6622757368 1.7737370979 4.0478899965 0 1.2775768555 0.0416700434 5.0510461429 0 0.379140654 0.7295504181 5.8908329834 0 1.4813925695 -1.3360975278 5.2519014067 0 -0.2998188526 0.0581580589 6.9037077057 0 0.2200783558 1.7952433536 5.7410929019 0 0.7912585267 -1.9940521438 6.2726505885 0 2.1717298988 -1.8690953221 4.6141766653 0 -0.0997325694 -1.3117315984 7.1035025703 0 -0.9881244549 0.6098454398 7.5388478694 0 0.9597273322 -3.0586481521 6.4159759732 0 -0.629029418 -1.8360465284 7.8942286331