Gaussian 09 26-Jun-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen pseudo=cards scf=(conver=6) scrf=(smd,solvent=toluene)5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) 641.4115999999999 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;26;24;27;30;23;21;22;25;28;29;11;14;15;16;17;18;19;20/rA:30nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0O0C0Cs0O0O0Cs0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9127,-4.7453,-.1828;-2.7118,-4.8758,.4901;-1.7741,-3.8198,.4511;-2.124,-2.6604,-.2943;-4.1655,-3.5556,-.8938;-.5071,-3.8728,1.1221;-1.2017,-1.5506,-.3627;.0435,-1.6375,.314;.3624,-2.826,1.0556;.9234,-.5377,.2314;1.8822,-.5762,.7411;.5458,.573,-.5029;-.6991,.5799,-1.1443;-.2558,-4.7665,1.6876;-4.6609,-5.5316,-.1771;-2.4783,-5.7781,1.0497;-5.1063,-3.4388,-1.4276;1.3207,-2.8697,1.5664;1.195,1.4379,-.5926;-1.0218,1.4343,-1.729;-1.5631,-.4446,-1.0862;-3.3051,-2.5461,-.9497;-3.3128,-.3819,-1.9179;-7.734,-4.3622,-2.0952;-5.1996,.4085,-1.657;-5.4947,.0411,-2.8858;-7.6422,-.9036,-.4526;-6.6768,.041,-3.3323;-4.4713,-.3956,-3.5948;-6.0534,-2.5505,-5.0137; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3579284.1.iqtc12.q/Gau-1409886.inp" -scrdir="/scratch/3579284.1.iqtc12.q/" mem=6GB nprocshared=16 #p b3lyp/gen pseudo=cards scf=(conver=6) scrf=(smd,solvent=toluene) 5D 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,70=32201,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=6,38=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 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 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 79 16 12 133 16 16 133 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 78.9183361 15.9949146 12.0000000 132.9054290 15.9949146 15.9949146 132.9054290 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 3 0 0 0 0 0 0 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. (5D, 7F) 11 14 15 16 17 18 19 20 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 1 2 3 4 5 6 7 8 9 10 12 13 26 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 21 22 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 25 28 29 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 23 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 24 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 27 30 S 3 1.00 5.8778113443e+00 4.3631538286e+00 1.8048475155e+00 1.2859994983e-01 -3.4632569725e-01 6.9930637051e-01 S 1 1.00 3.7485237136e-01 1.0000000000e+00 S 1 1.00 1.6384858778e-01 1.0000000000e+00 S 1 1.00 2.7230462048e-02 1.0000000000e+00 S 1 1.00 1.1991533212e-02 1.0000000000e+00 P 4 1.00 4.2751856154e+00 1.9656663360e+00 4.7689195212e-01 2.1529749588e-01 4.5723074174e-02 -2.5019961976e-01 5.5660850066e-01 5.8218553406e-01 P 1 1.00 9.1450850296e-02 1.0000000000e+00 P 1 1.00 1.7592078473e-02 1.0000000000e+00 D 1 1.00 2.7941471548e-01 1.5040680034e-01 D 1 1.00 6.2419809739e-02 3.6150912942e-01 D 1 1.00 1.5987870156e-02 1.0000000000e+00 F 1 1.00 5.8777000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 29 No pseudopotential on this center. 24 35 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 28 8 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 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 30 30 30 1.00e+00 60 F Grimme-D3 -0.0489419651 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 0 641.4115999999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;26;24;27;30;23;21;22;25;28;29;11;14;15;16;17;18;19;20/rA:30nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0O0C0Cs0O0O0Cs0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9127,-4.7453,-.1828;-2.7118,-4.8758,.4901;-1.7741,-3.8198,.4511;-2.124,-2.6604,-.2943;-4.1655,-3.5556,-.8938;-.507,-3.8728,1.1221;-1.2017,-1.5506,-.3627;.0435,-1.6375,.314;.3624,-2.8259,1.0556;.9234,-.5377,.2314;1.8822,-.5762,.7411;.5458,.573,-.5029;-.6991,.5799,-1.1443;-.2558,-4.7665,1.6875;-4.6609,-5.5316,-.1771;-2.4783,-5.7781,1.0497;-5.1063,-3.4388,-1.4276;1.3207,-2.8697,1.5664;1.195,1.4379,-.5926;-1.0218,1.4343,-1.729;-1.5631,-.4446,-1.0862;-3.3051,-2.5462,-.9497;-3.3128,-.3819,-1.9179;-7.734,-4.3622,-2.0952;-5.1996,.4085,-1.657;-5.4947,.0411,-2.8858;-7.6422,-.9036,-.4526;-6.6768,.041,-3.3323;-4.4713,-.3956,-3.5948;-6.0534,-2.5505,-5.0137; 0.000000 1.382696 0.000000 2.415013 1.412798 0.000000 2.749326 2.422495 1.422050 0.000000 1.408888 2.402314 2.756375 2.308346 0.000000 3.750026 2.503310 1.434704 2.467900 4.189133 0.000000 4.193826 3.750249 2.477730 1.444638 3.617454 2.842501 0.000000 5.055389 4.255475 2.843352 2.472734 4.780531 2.439772 1.419899 0.000000 4.847126 3.738010 2.432652 2.834092 4.983464 1.362442 2.466757 1.436701 0.000000 6.423694 5.665748 4.254032 3.750867 6.022517 3.736618 2.427992 1.410913 2.496036 0.000000 7.198373 6.297186 4.896262 4.633132 6.937199 4.089140 3.417415 2.165579 2.733131 1.086584 0.000000 6.947313 6.425481 5.058486 4.198351 6.276468 4.849105 2.753730 2.409550 3.743715 1.383973 2.157398 0.000000 6.293619 6.040382 4.801877 3.640382 5.401907 4.999969 2.324314 2.755913 4.191229 2.402945 3.399245 1.400448 0.000000 4.107540 2.734630 2.174899 3.442878 4.838975 1.086990 3.929410 3.430228 2.132384 4.625291 4.798426 5.826679 6.066252 0.000000 1.085352 2.161968 3.414488 3.833160 2.159536 4.657700 5.277169 6.126686 5.837296 7.502682 8.259018 8.030024 7.347179 4.844343 0.000000 2.154829 1.087214 2.165497 3.413506 3.400542 2.742533 4.636453 4.903615 4.096973 6.301069 6.794807 7.203635 6.957270 2.523879 2.515890 0.000000 2.163591 3.387555 3.844247 3.283919 1.087930 5.276560 4.465942 5.726938 6.037273 6.893877 7.857276 6.992500 5.971007 5.915582 2.478246 4.302991 0.000000 5.828051 4.630771 3.424037 3.920691 6.051555 2.131707 3.438616 2.172078 1.086752 2.716295 2.501280 4.090772 4.829814 2.469338 6.775317 4.812308 7.112911 0.000000 8.030566 7.503244 6.127700 5.282195 7.332214 5.834473 3.837798 3.406828 4.646589 2.157760 2.511571 1.085236 2.151386 6.767470 9.112563 8.262108 8.011625 4.820045 0.000000 6.995449 6.899102 5.737993 4.476626 5.956468 6.046416 3.287684 3.839927 5.274502 3.393512 4.310148 2.168554 1.084469 7.121058 8.010933 7.865255 6.365604 5.905212 2.491146 0.000000 4.983300 4.841434 3.714816 2.419019 4.060518 4.212403 1.370134 2.442301 3.737120 2.815571 3.902152 2.413105 1.341406 5.299191 6.024967 5.817772 4.651436 4.607994 3.375625 2.058277 0.000000 2.406996 2.802107 2.434835 1.355580 1.327520 3.725764 2.399977 3.692657 4.189324 4.827964 5.800694 4.975749 4.074463 4.602516 3.368626 3.889316 2.066239 5.275723 6.020958 4.654582 2.733109 0.000000 4.733935 5.133632 4.449598 3.039888 3.442120 5.412937 2.870696 4.221669 5.321879 4.752772 5.839193 4.219288 2.890427 6.447394 5.600618 6.214695 3.577945 6.308586 5.038692 2.929642 1.938291 2.370989 0.000000 4.290206 5.671758 6.503690 6.132753 3.850671 7.925815 7.319582 8.585839 8.822643 9.746249 10.716765 9.769599 8.649674 8.390212 3.806571 6.286265 2.864092 9.880336 10.752944 8.876164 7.378680 4.921856 5.951549 0.000000 5.512889 6.222772 5.835880 4.553573 4.167247 6.933514 4.636462 5.963382 6.982632 6.477117 7.541475 5.862493 4.532870 7.899918 6.145333 7.280593 3.855279 7.978221 6.563883 4.302530 3.778634 3.580471 2.062281 5.419802 0.000000 5.720046 6.581504 6.315410 5.037414 4.320980 7.500542 5.227690 6.612701 7.619749 7.158454 8.243439 6.515216 5.130326 8.454249 6.251949 7.645285 3.793019 8.645449 7.208456 4.825516 4.351051 3.903426 2.424137 5.002845 1.315991 0.000000 5.361070 6.401199 6.614829 5.793278 4.394868 7.887101 6.473536 7.758653 8.369268 8.600653 9.604541 8.320203 7.133419 8.605909 5.512006 7.258389 3.716004 9.395517 9.143270 7.136172 6.129253 4.664275 4.600340 3.829900 3.022992 3.380052 0.000000 6.361501 7.382817 7.297726 6.103702 5.018791 8.557178 6.428688 7.827865 8.776349 8.414149 9.498993 7.775229 6.388295 9.462576 6.713612 8.407848 4.266560 9.819837 8.451217 6.040761 5.606309 4.872235 3.673705 4.694259 2.263523 1.263652 3.180696 0.000000 5.556432 6.312974 5.947246 4.640337 4.168262 7.074987 4.740317 6.099573 7.134316 6.615383 7.694204 5.972405 4.602835 8.048512 6.172076 7.383443 3.789590 8.142875 6.669540 4.327704 3.841006 3.603016 2.038284 5.350443 2.220834 1.319367 4.492892 2.263570 0.000000 5.721610 6.845695 7.056019 6.142035 4.641944 8.376023 6.794812 8.147970 8.836000 8.957560 9.999475 8.582102 7.310224 9.133939 5.849588 7.743583 3.813936 9.888155 9.380456 7.210027 6.326337 4.906025 4.668822 3.824139 4.555414 3.399515 5.102941 3.151476 3.026487 0.000000 0.1487792 0.0739901 0.0715656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1135 1135 1135 1135 1135 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -5083.81231085755 -5084.42319243463 -0.610881577074 -5066.54671879801 17.876473636621 -5080.91460298207 -14.367884184069 -5088.23893028683 -7.324327304757 -5090.08236135270 -1.843431065863 -5090.68853469142 -0.606173338726 -5091.15283637423 -0.464301682810 -5091.16855271092 -0.015716336691 -5091.18296565054 -0.014412939615 -5091.18403164587 -0.001065995332 -5091.18449511321 -0.000463467337 -5091.18451856619 -0.000023452979 -5091.18452477210 -0.000006205916 -5091.18452528418 -0.000000512074 -5091.18452552775 -0.000000243579 -5091.18452553 16 5.051233870464e+03 -1.729529557929e+04 4.563355612559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 4073951 IEndB= 4073951 NGot= 805306368 MDV= 802593498 LenX= 802593498 LenY= 801249058 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. PT20860.100S 2026-06-26T13:14:15.000 -56.19786 -38.74318 -33.94885 -33.94775 -33.94582 -19.04923 -19.04787 -19.03858 -14.35544 -14.32981 -10.25585 -10.23045 -10.22674 -10.22321 -10.21440 -10.20835 -10.20566 -10.20208 -10.20122 -10.19590 -10.19516 -10.19491 -10.18883 -8.57383 -6.39616 -6.39606 -6.39584 -4.23231 -2.72879 -2.72647 -2.72214 -2.51194 -2.51193 -2.51174 -2.51167 -2.51163 -1.02539 -1.01564 -1.01294 -0.97426 -0.94802 -0.91047 -0.89388 -0.86209 -0.82039 -0.81285 -0.76003 -0.75733 -0.67015 -0.65806 -0.64643 -0.64186 -0.61533 -0.56641 -0.54897 -0.52766 -0.49861 -0.49636 -0.49396 -0.49347 -0.49282 -0.49159 -0.49089 -0.48914 -0.47960 -0.46235 -0.44880 -0.44584 -0.43578 -0.43225 -0.41912 -0.41226 -0.40800 -0.40406 -0.39967 -0.38979 -0.38330 -0.36879 -0.35691 -0.33810 -0.31634 -0.31270 -0.29764 -0.28390 -0.26179 -0.25682 -0.24797 -0.24635 -0.24518 -0.22775 -0.21079 -0.20775 -0.20735 -0.20650 -0.20545 -0.20410 -0.18124 -0.16130 -0.07563 -0.07099 -0.02951 -0.01630 -0.00695 -0.00420 0.00080 0.00861 0.01575 0.01939 0.02080 0.02124 0.02373 0.02546 0.02895 0.03218 0.03413 0.03671 0.03889 0.03984 0.04119 0.04151 0.04362 0.04588 0.05332 0.05740 0.06089 0.06281 0.06469 0.06655 0.06958 0.07356 0.07654 0.07882 0.07919 0.08104 0.08444 0.08615 0.08832 0.09115 0.09408 0.09656 0.09741 0.09873 0.10059 0.10560 0.10612 0.10838 0.10983 0.11468 0.11622 0.11811 0.12472 0.12748 0.12909 0.13260 0.13439 0.13720 0.13868 0.14022 0.14720 0.14819 0.15186 0.15912 0.16080 0.16450 0.16789 0.16965 0.17253 0.17426 0.17664 0.18126 0.18485 0.18747 0.19098 0.19735 0.19815 0.20212 0.20333 0.20635 0.21181 0.21466 0.21749 0.21872 0.21953 0.22168 0.22323 0.22866 0.23090 0.23395 0.23463 0.23865 0.24199 0.24344 0.24415 0.24851 0.25027 0.25307 0.25650 0.25960 0.26238 0.26952 0.27258 0.27433 0.27617 0.27808 0.28019 0.28396 0.28570 0.28809 0.29125 0.29333 0.29729 0.30063 0.30478 0.30517 0.30702 0.30781 0.30951 0.31476 0.31910 0.32143 0.32372 0.32549 0.32736 0.33043 0.33376 0.33812 0.34240 0.34305 0.34565 0.34822 0.35206 0.35525 0.35571 0.35816 0.35878 0.36306 0.36511 0.36661 0.37079 0.37556 0.37637 0.37908 0.38035 0.38410 0.38749 0.38968 0.39397 0.39876 0.40061 0.40164 0.40656 0.40974 0.41230 0.41678 0.41960 0.42129 0.42271 0.42725 0.43025 0.43290 0.44057 0.44573 0.44783 0.44826 0.45460 0.45574 0.45770 0.46114 0.46510 0.46944 0.47344 0.47444 0.48178 0.48613 0.48909 0.49183 0.49408 0.49730 0.49920 0.50061 0.50379 0.50698 0.51099 0.51284 0.51307 0.51560 0.51904 0.52374 0.52809 0.53072 0.53438 0.53904 0.54127 0.54818 0.54933 0.55006 0.55797 0.55856 0.56229 0.56612 0.56880 0.57039 0.57297 0.57631 0.57976 0.58276 0.58398 0.58840 0.59180 0.59791 0.59875 0.60174 0.60306 0.60514 0.61108 0.61398 0.61810 0.62285 0.62484 0.62699 0.63095 0.63464 0.63706 0.64037 0.64645 0.64835 0.65153 0.65382 0.65962 0.66031 0.66221 0.66320 0.66456 0.66497 0.66681 0.67087 0.67467 0.67584 0.67736 0.68320 0.68697 0.68973 0.69620 0.69643 0.70072 0.70357 0.70489 0.70879 0.71152 0.71682 0.72177 0.72417 0.72663 0.72728 0.73247 0.73402 0.73774 0.73972 0.74441 0.74798 0.75188 0.75501 0.75951 0.76195 0.76464 0.76723 0.77626 0.77848 0.77944 0.78546 0.78751 0.79049 0.79952 0.80641 0.80917 0.81296 0.81757 0.82355 0.82683 0.83404 0.83833 0.84754 0.85372 0.85883 0.85906 0.87202 0.87782 0.88402 0.88686 0.88935 0.89047 0.90115 0.90359 0.90504 0.90836 0.91092 0.92219 0.92675 0.92980 0.93444 0.93651 0.93897 0.94291 0.94622 0.95052 0.95710 0.96073 0.96285 0.96828 0.96970 0.97455 0.97651 0.97972 0.98966 0.99368 0.99611 1.00521 1.00832 1.01397 1.01745 1.01979 1.02337 1.02683 1.02765 1.03541 1.03619 1.04461 1.04633 1.04860 1.05445 1.05670 1.06347 1.06974 1.07202 1.07771 1.08143 1.08542 1.08720 1.09537 1.10037 1.10414 1.11356 1.11616 1.12844 1.13416 1.13909 1.14591 1.15061 1.15429 1.15766 1.16763 1.16905 1.17370 1.17813 1.18448 1.19195 1.19387 1.20086 1.21016 1.21702 1.22865 1.23604 1.24277 1.24354 1.24959 1.25883 1.26829 1.27650 1.28660 1.29569 1.30188 1.30503 1.30760 1.31714 1.32920 1.33768 1.35030 1.35104 1.35363 1.35682 1.36681 1.37421 1.38409 1.38508 1.38703 1.39041 1.39896 1.40484 1.41427 1.41978 1.42588 1.43621 1.44278 1.44544 1.45257 1.45973 1.47302 1.48429 1.49195 1.50012 1.50488 1.51209 1.52221 1.52908 1.53353 1.53950 1.55015 1.55966 1.56731 1.57891 1.58690 1.59915 1.59988 1.60672 1.61889 1.62587 1.62749 1.62950 1.63583 1.63835 1.63960 1.64362 1.64890 1.65062 1.66276 1.67052 1.67817 1.68108 1.68330 1.68693 1.69048 1.69365 1.70802 1.71633 1.72653 1.73123 1.74485 1.75607 1.76449 1.77295 1.78015 1.78511 1.79350 1.79798 1.80895 1.81716 1.82962 1.83014 1.83649 1.84074 1.84347 1.85005 1.85554 1.86270 1.86672 1.86888 1.87640 1.88255 1.89105 1.89568 1.90020 1.92207 1.93284 1.93593 1.95231 1.95607 1.96098 1.96848 1.97307 1.98147 2.00747 2.01622 2.01738 2.03197 2.03388 2.03550 2.05926 2.07473 2.08487 2.10567 2.11574 2.11807 2.12720 2.15129 2.15586 2.17168 2.18276 2.19051 2.19322 2.20055 2.21094 2.22236 2.22757 2.24765 2.25766 2.26701 2.28750 2.29554 2.30917 2.31392 2.32624 2.33202 2.33544 2.36584 2.37208 2.39016 2.40034 2.40428 2.40904 2.41516 2.43551 2.44095 2.44390 2.46291 2.48912 2.49751 2.50765 2.53251 2.53659 2.55905 2.56524 2.57485 2.58863 2.59282 2.60694 2.64617 2.65737 2.66255 2.67827 2.69392 2.70422 2.72685 2.73707 2.74700 2.75949 2.76664 2.78034 2.78221 2.78562 2.79187 2.80151 2.81130 2.82454 2.86272 2.88835 2.90106 2.92467 2.92741 2.94003 2.94525 2.95995 2.96242 2.97322 2.97611 2.98383 2.99368 3.01908 3.02353 3.02797 3.02984 3.03635 3.04862 3.05881 3.06578 3.07146 3.07521 3.08947 3.09403 3.10022 3.10083 3.11320 3.11643 3.12828 3.12904 3.13978 3.14039 3.15260 3.15694 3.16654 3.17282 3.17714 3.17880 3.18527 3.20005 3.20467 3.21659 3.22054 3.22503 3.24031 3.24593 3.25353 3.25960 3.27379 3.27852 3.28740 3.29500 3.31387 3.31864 3.32254 3.32761 3.33059 3.33606 3.33849 3.34093 3.34522 3.35958 3.37883 3.38074 3.38297 3.39925 3.40128 3.40243 3.40401 3.41515 3.42436 3.43124 3.45443 3.46277 3.46408 3.47148 3.47293 3.48282 3.48641 3.49297 3.49909 3.50441 3.50917 3.52097 3.52225 3.52921 3.53653 3.54393 3.54656 3.55355 3.55590 3.56087 3.56492 3.56957 3.57690 3.58017 3.58523 3.59382 3.59572 3.59651 3.60153 3.61634 3.62279 3.62903 3.63638 3.65293 3.65784 3.66606 3.67064 3.68427 3.70336 3.70879 3.72254 3.72508 3.72973 3.73599 3.74227 3.75022 3.76354 3.76851 3.78570 3.78793 3.79658 3.80460 3.82460 3.83352 3.86243 3.86718 3.87302 3.87474 3.90498 3.91716 3.92565 3.94906 3.96082 3.96356 3.96987 3.97624 3.98843 3.99627 4.00790 4.01038 4.02413 4.02569 4.02748 4.03268 4.04061 4.07082 4.07727 4.09571 4.09956 4.10869 4.11775 4.13027 4.13899 4.15678 4.15917 4.16801 4.17239 4.18504 4.18926 4.19429 4.19566 4.20101 4.21238 4.23446 4.25370 4.25525 4.26003 4.26328 4.26524 4.27876 4.29794 4.31022 4.31679 4.32896 4.33491 4.34623 4.35673 4.36738 4.37095 4.37362 4.38291 4.39378 4.39933 4.41755 4.44415 4.44905 4.46149 4.46838 4.48682 4.48695 4.49006 4.50504 4.51273 4.52259 4.54365 4.56609 4.58639 4.60698 4.64777 4.66158 4.67281 4.69534 4.70908 4.71078 4.71478 4.73643 4.74259 4.75442 4.77104 4.78208 4.82412 4.83950 4.84044 4.86677 4.87988 4.88173 4.89207 4.92904 4.93566 4.96859 4.97180 4.97763 4.98372 4.99725 5.01668 5.02415 5.04770 5.13235 5.14072 5.15253 5.15992 5.18259 5.18872 5.20386 5.21120 5.21481 5.22670 5.23664 5.24710 5.25823 5.26413 5.27134 5.27386 5.28398 5.31238 5.31935 5.31986 5.33850 5.34390 5.34846 5.37914 5.39346 5.39547 5.40457 5.43114 5.44100 5.45941 5.48993 5.49569 5.53823 5.53978 5.54518 5.55739 5.57600 5.59292 5.61757 5.63305 5.65070 5.65664 5.70771 5.74637 5.77917 5.78568 5.81200 5.86811 5.89537 5.90335 5.94557 5.95276 6.00564 6.02206 6.05594 6.06980 6.07704 6.15212 6.18250 6.19746 6.21082 6.22682 6.30611 6.31277 6.34686 6.40972 6.47534 6.56122 6.62120 6.62783 6.65738 6.70317 6.71843 6.72611 6.86642 6.89337 6.91534 6.93503 6.93624 7.22186 7.22630 7.27924 7.35463 7.38034 7.45603 7.67785 13.02157 13.02319 13.02375 13.02543 13.02576 13.02714 13.02738 13.03185 13.04421 13.21233 13.22056 13.23180 13.26999 13.30400 13.30756 13.44162 19.79212 19.80655 23.06591 23.13427 23.16625 23.22474 23.27338 23.30377 23.37749 23.39826 23.43472 23.68319 23.69953 23.75958 24.06340 32.91694 33.04150 44.19932 44.28468 44.38398 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 C C C C C C C C C C H C C H H H H H H H N N Cu Br O C Cs O O Cs -0.297539 -0.044786 0.365850 0.426591 -0.362421 -0.028274 -0.006984 0.360235 -0.062191 -0.158662 0.060067 -0.190784 -0.005328 0.061680 0.195432 0.062256 0.504291 0.059070 0.118432 0.110070 -0.471331 -0.567146 0.124087 -0.949386 -0.837200 1.221059 0.979622 -0.815828 -0.831881 0.980999 0.00000 6.6101 0.2212 3.1907 7.3432 -209.3053 -195.2746 -144.9810 -33.7092 -19.6932 5.9116 -26.1183 -12.0876 38.2060 -33.7092 -19.6932 5.9116 2401.1982 1163.1988 466.2802 1043.0995 753.8500 457.0103 536.4755 183.1855 304.7919 -26.3012 -28331.4269 -8183.8125 -3615.7632 -8746.7119 -6432.2284 -6432.1691 -1798.2481 -2745.6934 -204.8146 -8764.8796 -4369.0243 -1862.7605 -700.6185 -1955.6878 -713.5310 GINC-G2NODEAG2 ROOT 2026-06-26T00:00:00.000 0 Title Card Required 0 1 Version=ES64L-G09RevD.01 HF=-5091.1845255 RMSD=9.674e-07 Dipole=2.6006187,0.0870383,1.2553189 Quadrupole=-19.4183424,-8.986871,28.4052134,-25.0619965,-14.6414487,4.3951432 PG=C01 [X(C13H8Br1Cs2Cu1N2O3)] 0 -3.912705 -4.745338 -0.18281 0 -2.711836 -4.875754 0.49006 0 -1.774074 -3.819778 0.451133 0 -2.124007 -2.660409 -0.294278 0 -4.165526 -3.555551 -0.893762 0 -0.507047 -3.872769 1.122109 0 -1.201716 -1.550602 -0.362743 0 0.043514 -1.637528 0.313984 0 0.362434 -2.825949 1.055642 0 0.923384 -0.537668 0.231445 0 1.882231 -0.576213 0.741143 0 0.545765 0.573005 -0.502851 0 -0.699117 0.579885 -1.144314 0 -0.255765 -4.766462 1.687545 0 -4.66091 -5.531561 -0.177122 0 -2.478296 -5.778135 1.049704 0 -5.106276 -3.438777 -1.427564 0 1.320705 -2.869705 1.56636 0 1.195042 1.437943 -0.592624 0 -1.021793 1.434315 -1.729038 0 -1.563096 -0.444582 -1.086201 0 -3.305117 -2.546154 -0.949657 0 -3.312776 -0.381874 -1.917862 0 -7.733954 -4.362161 -2.095165 0 -5.199634 0.408534 -1.657044 0 -5.494664 0.041129 -2.885784 0 -7.64221 -0.903585 -0.452615 0 -6.676801 0.041022 -3.33229 0 -4.471315 -0.39562 -3.594824 0 -6.05337 -2.550524 -5.013666