Gaussian 09 30-Jun-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(MaxCycle=256) pseudo=cards 737.4972 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;25;26;27;28;29;31;33;35;42;24;39;43;23;21;22;40;41;44;11;14;15;16;17;18;19;20;30;32;34;36;37;38/rA:44nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0C0C0C0C0C0H0C0H0C0H0C0H0H0H0Cs0O0O0C0Cs0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7063,-4.0726,-.4469;-4.5189,-4.7243,-.1726;-3.3247,-3.9748,-.0651;-3.4222,-2.5734,-.2591;-5.7066,-2.6755,-.6538;-2.0488,-4.5577,.2424;-2.2488,-1.7495,-.0718;-1.0024,-2.3573,.2275;-.9325,-3.7844,.3698;.1096,-1.5036,.4011;1.0818,-1.9314,.6319;-.055,-.1366,.2817;-1.3374,.3736,.008;-1.9914,-5.6351,.3747;-6.6429,-4.6178,-.5145;-4.4897,-5.8014,-.0255;-6.6156,-2.1018,-.8859;.029,-4.2351,.6015;.7794,.5455,.4088;-1.5192,1.4401,-.086;-2.4003,-.4047,-.1525;-4.5857,-1.9568,-.5836;-4.4073,.2629,-.3627;-4.0364,2.0925,-2.0312;-5.1819,.1694,1.723;-4.1956,-.3162,2.6418;-6.0819,.4824,.9407;-3.1957,.5299,3.159;-4.18,-1.6839,2.982;-7.0307,.633,.4365;-2.2042,.0164,3.9917;-3.2002,1.5812,2.8866;-3.1841,-2.1883,3.8159;-4.9458,-2.337,2.5755;-2.1917,-1.343,4.3204;-1.435,.6778,4.3818;-3.1789,-3.2459,4.0656;-1.4139,-1.74,4.9672;-7.4812,3.6055,-1.1761;-8.1798,1.112,-2.7166;-8.4106,.8976,-.4851;-8.1347,.372,-1.653;-6.059,-.5321,-4.1;-7.7687,-.8719,-1.7347; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3580171.1.iqtc12.q/Gau-1515308.inp" -scrdir="/scratch/3580171.1.iqtc12.q/" mem=6GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersi 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=2,7=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 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 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 79 12 12 12 12 12 1 12 1 12 1 12 1 1 1 133 16 16 12 133 16 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 132.9054290 15.9949146 15.9949146 12.0000000 132.9054290 15.9949146 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 1 0 1 0 1 0 1 1 1 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 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 30 32 34 36 37 38 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 25 26 27 28 29 31 33 35 42 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 40 41 44 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 39 43 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 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 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 40 8 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 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 44 8 No pseudopotential on this center. 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 44 44 44 1.00e+00 60 F Grimme-D3 -0.0811480473 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 0 737.4972 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;12;13;25;26;27;28;29;31;33;35;42;24;39;43;23;21;22;40;41;44;11;14;15;16;17;18;19;20;30;32;34;36;37;38/rA:44nC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0CuBr0C0C0C0C0C0H0C0H0C0H0C0H0H0H0Cs0O0O0C0Cs0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7063,-4.0726,-.4469;-4.5189,-4.7243,-.1726;-3.3247,-3.9748,-.0651;-3.4222,-2.5734,-.2591;-5.7066,-2.6755,-.6538;-2.0488,-4.5577,.2424;-2.2488,-1.7495,-.0718;-1.0024,-2.3573,.2275;-.9325,-3.7844,.3698;.1096,-1.5036,.4011;1.0818,-1.9314,.6319;-.055,-.1366,.2817;-1.3374,.3736,.008;-1.9914,-5.6351,.3747;-6.6429,-4.6178,-.5145;-4.4897,-5.8014,-.0255;-6.6156,-2.1018,-.8859;.029,-4.2351,.6015;.7795,.5456,.4088;-1.5192,1.4401,-.086;-2.4003,-.4047,-.1525;-4.5857,-1.9568,-.5836;-4.4073,.2629,-.3627;-4.0364,2.0925,-2.0312;-5.1819,.1694,1.723;-4.1956,-.3162,2.6417;-6.0819,.4824,.9407;-3.1957,.5298,3.159;-4.18,-1.6839,2.982;-7.0307,.633,.4365;-2.2042,.0164,3.9917;-3.2002,1.5812,2.8866;-3.1841,-2.1883,3.8159;-4.9458,-2.337,2.5755;-2.1917,-1.343,4.3204;-1.435,.6778,4.3818;-3.1789,-3.2459,4.0656;-1.4139,-1.74,4.9672;-7.4812,3.6055,-1.1761;-8.1798,1.112,-2.7166;-8.4106,.8976,-.4851;-8.1347,.372,-1.653;-6.0589,-.5321,-4.1;-7.7687,-.8719,-1.7347; 0.000000 1.381950 0.000000 2.413956 1.414001 0.000000 2.738563 2.415881 1.418108 0.000000 1.412298 2.416523 2.776346 2.320487 0.000000 3.753401 2.510323 1.436111 2.464809 4.210188 0.000000 4.182310 3.743408 2.471789 1.445982 3.626670 2.832820 0.000000 5.052064 4.257754 2.845172 2.477681 4.796600 2.436548 1.418631 0.000000 4.851749 3.747048 2.438917 2.839153 5.006973 1.363962 2.463438 1.435835 0.000000 6.414295 5.667907 4.256615 3.748866 6.026135 3.743172 2.417859 1.412639 2.507761 0.000000 7.199087 6.309970 4.907026 4.635997 6.949073 4.104827 3.409017 2.165412 2.749444 1.087021 0.000000 6.925356 6.417211 5.054086 4.191554 6.265983 4.850090 2.745794 2.415037 3.752912 1.382059 2.153272 0.000000 6.250038 6.011943 4.781598 3.619794 5.368933 4.987878 2.311837 2.760136 4.193287 2.402499 3.399268 1.407025 0.000000 4.113017 2.741811 2.174346 3.438444 4.860016 1.087015 3.919665 3.426912 2.132284 4.635134 4.819562 5.830323 6.055332 0.000000 1.085815 2.153907 3.409607 3.823249 2.160648 4.656425 5.266022 6.121678 5.838254 7.492137 8.258427 8.007233 7.303108 4.843723 0.000000 2.155558 1.087465 2.166780 3.407872 3.412709 2.752537 4.630477 4.907781 4.108304 6.309195 6.815424 7.200757 6.933131 2.535565 2.505234 0.000000 2.214418 3.432550 3.874512 3.288317 1.099691 5.306667 4.455989 5.728246 6.058545 6.873299 7.847497 6.947465 5.897994 5.954561 2.543431 4.352794 0.000000 5.832610 4.639218 3.429246 3.925935 6.075000 2.133113 3.438061 2.174841 1.086887 2.740087 2.533054 4.111901 4.843532 2.468503 6.775388 4.823348 7.135445 0.000000 8.007775 7.495483 6.123944 5.275250 7.319406 5.836939 3.829959 3.410963 4.656231 2.155861 2.505328 1.085227 2.161303 6.773449 9.088658 8.260490 7.960637 4.843067 0.000000 6.931948 6.856079 5.708052 4.445218 5.898763 6.030112 3.272016 3.845241 5.277055 3.399334 4.318342 2.182892 1.085972 7.105929 7.945691 7.827285 6.257660 5.922680 2.515735 0.000000 4.946691 4.811234 3.688903 2.399814 4.042248 4.186540 1.355706 2.431300 3.721502 2.795254 3.882190 2.400193 1.327139 5.272811 5.990056 5.788410 4.602921 4.598086 3.365841 2.045498 0.000000 2.398177 2.798680 2.435427 1.356150 1.333460 3.725992 2.401198 3.695653 4.194626 4.818725 5.796410 4.958717 4.041272 4.602038 3.364230 3.886086 2.057459 5.281156 6.002573 4.603206 2.714877 0.000000 4.526725 4.992103 4.383967 3.004349 3.226073 5.400712 2.965412 4.336756 5.384414 4.909811 5.994598 4.417883 3.094219 6.416196 5.370516 6.074234 3.277538 6.390891 5.251456 3.131061 2.125570 2.237787 0.000000 6.580837 7.082127 6.417537 5.028803 5.236533 7.303813 4.668611 5.840200 7.066638 6.003105 7.034260 5.115668 3.794441 8.347872 7.356811 8.157330 5.055321 7.968572 5.615984 3.247414 3.527405 4.335212 2.503776 0.000000 4.793477 5.289666 4.880657 3.814188 3.744058 5.861270 3.937828 5.107753 5.959958 5.704916 6.696148 5.334472 4.214681 6.759415 5.482509 6.259880 3.744344 6.914592 6.116126 4.278203 3.403588 3.193173 2.226859 4.370903 0.000000 5.092385 5.239868 4.633675 3.756040 4.325567 5.325072 3.634201 4.493446 5.276137 4.996429 5.873584 4.769322 3.947353 6.187815 5.869867 6.106372 4.635687 6.112929 5.520829 4.205739 3.322412 3.639574 3.067073 5.259633 1.432771 0.000000 4.776495 5.549080 5.336730 4.225098 3.557571 6.492833 4.549604 5.862901 6.711762 6.524489 7.565724 6.094301 4.836500 7.380850 5.333414 6.554009 3.209366 7.727445 6.882183 4.773789 3.941555 3.242218 2.133345 3.950774 1.232784 2.662577 0.000000 6.363022 6.360532 5.541080 4.622207 5.578258 5.975414 4.065691 4.662604 5.613734 4.760788 5.544428 4.311230 3.661464 6.870935 7.202535 7.204150 5.914654 6.296395 4.833781 3.764199 3.531536 4.703441 3.733856 5.485155 2.477374 1.408242 3.640459 0.000000 4.448919 4.394368 3.907047 3.445323 4.066119 4.506341 3.613816 4.258899 4.667146 5.009394 5.768106 5.167383 4.599849 5.215443 5.186484 5.108312 4.589991 5.467355 6.015673 5.123689 3.824759 3.598992 3.876723 6.278088 2.454290 1.409461 3.532250 2.429169 0.000000 4.967587 5.948144 5.934459 4.877093 3.726718 7.197291 5.366666 6.732452 7.530337 7.453158 8.510430 7.019747 5.715316 8.042867 5.350318 6.933346 3.065994 8.577039 7.810707 5.594750 4.781666 3.704832 2.767283 4.145581 2.299530 3.715099 1.085001 4.704253 4.469211 0.000000 6.977487 6.721098 5.800267 5.124433 6.410475 5.916449 4.430841 4.609593 5.401967 4.533894 5.087253 4.290314 4.092550 6.713274 7.841151 7.430176 6.909309 5.878486 4.692520 4.373119 4.170135 5.522504 4.886240 6.628933 3.746640 2.428671 4.955963 1.392843 2.795372 6.026144 0.000000 7.025541 7.131419 6.292681 5.215917 6.077565 6.782671 4.555331 5.235797 6.345594 5.162202 5.979814 4.430453 3.635248 7.736076 7.864334 8.040255 6.281865 7.034197 4.801064 3.417962 3.717510 5.145804 3.708526 5.014561 2.697152 2.156580 3.646582 1.086072 3.410263 4.644866 2.159134 0.000000 5.299361 4.911300 4.274761 4.100024 5.155459 4.435464 4.022583 4.202956 4.415038 4.793473 5.329285 5.146956 4.947057 5.014510 6.051305 5.432784 5.821505 4.984583 5.898448 5.582274 4.420771 4.623133 4.996520 7.296575 3.732296 2.430291 4.878129 2.796393 1.393407 5.846017 2.419001 3.882360 0.000000 3.567239 3.665105 3.504681 3.226684 3.334922 4.332163 3.824459 4.589472 4.802722 5.565825 6.346119 5.832900 5.192238 4.944641 4.198858 4.356021 3.850320 5.678727 6.766199 5.752485 4.201734 3.202157 3.960072 6.455128 2.657858 2.156557 3.451397 3.409115 1.085453 4.212204 3.880737 4.300690 2.159687 0.000000 6.521477 6.085689 5.238572 4.898914 6.234809 5.194715 4.411291 4.381207 4.811728 4.547743 4.966546 4.725655 4.719431 5.833619 7.342588 6.636583 6.874040 5.208280 5.262585 5.254920 4.574953 5.491504 5.423941 7.453067 4.239714 2.808480 5.466935 2.421631 2.420899 6.511888 1.398607 3.409353 1.397795 3.408456 0.000000 8.007877 7.709422 6.707652 6.004745 7.406008 6.702380 5.136943 5.163053 6.021541 4.794724 5.215684 4.402055 4.385429 7.497950 8.896029 8.410378 7.893922 6.369501 4.550365 4.533162 4.760574 6.443807 5.614014 7.063673 4.622505 3.411247 5.785539 2.148758 3.882263 6.846853 1.086893 2.483510 3.404970 4.967612 2.158677 0.000000 5.237671 4.684334 4.197029 4.383370 5.383985 4.197026 4.496903 4.500852 4.358315 5.222829 5.627738 5.809023 5.740739 4.554258 5.904102 4.998514 6.134936 4.823821 6.589085 6.476830 5.144971 5.025501 5.781932 8.148933 4.600442 3.412360 5.665018 3.883131 2.148556 6.561422 3.405612 4.969068 1.086749 2.483628 2.158857 4.305427 0.000000 7.292301 6.705546 5.828359 5.660537 7.134298 5.537764 5.107680 4.797432 5.054420 4.819314 5.005970 5.135311 5.391340 6.049556 8.103895 7.133166 7.838850 5.231388 5.550994 5.971508 5.382082 6.396727 6.432710 8.398982 5.326191 3.895163 6.552928 3.405322 3.405179 7.596443 2.158913 4.306941 2.158695 4.307047 1.086687 2.487677 2.489178 0.000000 7.914221 8.897596 8.716158 7.449493 6.547760 9.907630 7.567883 8.916241 9.994266 9.284897 10.356214 8.442524 7.042246 10.859624 8.292361 9.937908 5.779841 11.001735 8.950589 6.436004 6.553207 6.298713 4.613327 3.858324 5.049557 6.383624 4.023982 6.827737 7.494326 3.411634 8.211813 6.239385 8.772241 7.470960 9.092688 8.718836 9.639832 10.155052 0.000000 6.176544 7.344120 7.515151 6.500456 4.971616 8.859480 7.096428 8.498117 9.274894 9.234407 10.307858 8.749891 7.401805 9.663098 6.327874 8.285746 4.015766 10.343386 9.505602 7.168721 6.502089 5.185038 4.526917 4.312606 5.439238 6.828274 4.263053 7.726743 7.502610 3.389977 9.050340 7.510799 8.861243 7.096471 9.560472 9.801415 9.486717 10.627824 3.013080 0.000000 5.658427 6.844614 7.055727 6.081378 4.484140 8.412085 6.719057 8.123034 8.864226 8.896313 9.967818 8.454221 7.109723 9.199039 5.791884 7.775705 3.518412 9.937467 9.240145 6.924230 6.158762 4.773623 4.055125 4.790786 3.978752 5.386780 2.761999 6.372647 6.048418 1.680369 7.703114 6.243742 7.438954 5.642260 8.172402 8.508522 8.077670 9.254098 2.945124 2.253562 0.000000 5.206419 6.421698 6.674766 5.729414 4.022659 8.058145 6.453272 7.864791 8.558016 8.700863 9.770920 8.323657 6.997299 8.828234 5.331098 7.351617 3.002665 9.641321 9.151121 6.881915 5.978129 4.377522 3.945887 4.460809 4.489686 5.868177 3.309682 6.897420 6.430404 2.377634 8.195118 6.813191 7.808499 5.948800 8.598953 9.022124 8.387610 9.667292 3.333112 1.296410 1.310084 0.000000 5.099489 5.947339 5.967291 5.086457 4.073654 7.151447 5.676764 6.901223 7.539048 7.697684 8.679848 7.443339 6.323698 7.912538 5.467136 6.843200 3.619947 8.536955 8.261616 6.372675 5.383763 4.070057 4.162626 3.906327 5.930311 6.997866 5.141896 7.875233 7.417027 4.783524 8.979739 7.839118 8.583060 7.004178 9.301391 9.735803 9.073926 10.259103 5.262316 3.019097 4.543321 3.333757 0.000000 4.019542 5.276602 5.671409 4.895378 2.945132 7.086058 5.831367 7.199962 7.723077 8.187066 9.222555 8.006758 6.778659 7.779167 4.097379 6.162270 1.887535 8.807611 8.926080 6.864387 5.616184 3.554423 3.803830 4.775530 4.441982 5.677105 3.440599 6.842947 5.982118 2.742904 8.033954 6.945904 7.318517 5.356593 8.245544 8.940316 7.768251 9.276439 4.521228 2.251400 2.259320 1.299214 2.938276 0.000000 0.1187518 0.0632621 0.0536736 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= 1558 1559 1569 1569 1569 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -5387.61233146850 -5388.05171887515 -0.439387406659 -5369.56570090706 18.486017968093 -5378.96050835575 -9.394807448687 -5393.48329758975 -14.522789234001 -5395.23090167731 -1.747604087563 -5399.04963022708 -3.818728549772 -5399.40931700483 -0.359686777743 -5399.68203698745 -0.272719982620 -5399.71406115925 -0.032024171807 -5399.71797928397 -0.003918124716 -5399.71867584023 -0.000696556257 -5399.71878566081 -0.000109820583 -5399.71883655291 -0.000050892102 -5399.71884533457 -0.000008781657 -5399.71884791303 -0.000002578463 -5399.71884812063 -0.000000207599 -5399.71884815645 -0.000000035823 -5399.71884816107 -0.000000004617 -5399.71884816156 -0.000000000491 -5399.71884816321 -0.000000001650 -5399.71884816273 0.000000000486 -5399.71884816337 -0.000000000642 -5399.71884816396 -0.000000000588 -5399.71884816314 0.000000000813 -5399.71884816318 -0.000000000038 -5399.71884816283 0.000000000349 -5399.71884816230 0.000000000528 -5399.71884816295 -0.000000000640 -5399.71884816232 0.000000000624 -5399.71884816176 0.000000000564 -5399.71884816143 0.000000000324 -5399.71884816161 -0.000000000176 -5399.71884816 33 5.357947288458e+03 -2.118665854068e+04 6.251657885910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 7889835 IEndB= 7889835 NGot= 805306368 MDV= 800079514 LenX= 800079514 LenY= 797482582 Requested convergence on RMS density matrix=1.00D-08 within 256 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT134618S 2026-06-30T17:35:14.000 -56.22971 -38.76191 -33.96815 -33.96760 -33.96342 -19.00499 -19.00392 -19.00326 -14.34289 -14.33244 -10.22983 -10.22652 -10.22339 -10.22165 -10.20818 -10.20604 -10.20534 -10.20427 -10.20269 -10.20147 -10.19671 -10.19582 -10.19569 -10.18830 -10.18081 -10.18013 -10.17973 -10.17930 -10.17887 -10.17561 -10.15575 -8.60557 -6.42929 -6.42711 -6.42682 -4.25048 -2.74706 -2.74618 -2.73914 -2.54481 -2.54423 -2.54400 -2.54225 -2.54224 -1.00571 -1.00359 -0.97788 -0.97502 -0.94713 -0.86330 -0.86202 -0.86030 -0.85993 -0.82026 -0.81238 -0.78401 -0.75921 -0.75668 -0.74984 -0.72711 -0.67646 -0.66778 -0.65721 -0.64611 -0.62318 -0.61405 -0.60881 -0.56689 -0.54768 -0.54373 -0.52615 -0.50085 -0.49737 -0.49262 -0.48359 -0.48281 -0.48221 -0.48070 -0.48036 -0.47820 -0.47716 -0.47034 -0.45921 -0.44915 -0.44756 -0.43766 -0.43430 -0.42931 -0.42560 -0.42457 -0.41823 -0.40809 -0.40350 -0.38647 -0.38298 -0.37210 -0.36126 -0.36006 -0.35625 -0.35124 -0.34942 -0.34613 -0.33751 -0.31947 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0.21552 0.21897 0.22041 0.22197 0.22399 0.22443 0.22796 0.23053 0.23335 0.23413 0.23951 0.24127 0.24358 0.24374 0.24546 0.24802 0.25010 0.25166 0.25494 0.25751 0.25806 0.25876 0.26170 0.26243 0.26469 0.26890 0.26994 0.27348 0.27531 0.27587 0.27963 0.28094 0.28370 0.28575 0.28777 0.28910 0.29135 0.29303 0.29704 0.29968 0.30170 0.30312 0.30498 0.30613 0.30870 0.31100 0.31209 0.31352 0.31545 0.31838 0.32025 0.32212 0.32404 0.32499 0.32738 0.32900 0.33210 0.33468 0.33650 0.33725 0.33893 0.34315 0.34409 0.34511 0.34913 0.35062 0.35249 0.35511 0.35611 0.35802 0.35858 0.36106 0.36162 0.36481 0.36692 0.36860 0.37057 0.37428 0.37581 0.37644 0.37844 0.38001 0.38186 0.38413 0.38595 0.38705 0.38870 0.39181 0.39363 0.39743 0.39799 0.40239 0.40358 0.40571 0.40789 0.40954 0.41208 0.41309 0.41928 0.42253 0.42327 0.42478 0.42531 0.42637 0.42986 0.43555 0.43608 0.43638 0.43863 0.44097 0.44355 0.44700 0.44930 0.45044 0.45098 0.45461 0.45883 0.46256 0.46345 0.46870 0.47095 0.47181 0.47440 0.47685 0.47987 0.48321 0.48545 0.48687 0.48940 0.49455 0.49601 0.49853 0.50210 0.50493 0.50642 0.50807 0.50905 0.51200 0.51423 0.51911 0.52071 0.52212 0.52508 0.52771 0.52890 0.53078 0.53387 0.53864 0.53943 0.54294 0.54434 0.54561 0.54910 0.55050 0.55222 0.55486 0.55655 0.55854 0.56286 0.56638 0.56781 0.57041 0.57335 0.57465 0.58257 0.58307 0.58513 0.58751 0.59042 0.59307 0.59485 0.59605 0.59732 0.59814 0.60016 0.60415 0.60586 0.60770 0.60859 0.61247 0.61480 0.61587 0.62083 0.62094 0.62729 0.62952 0.63188 0.63422 0.63584 0.63763 0.64386 0.64565 0.64727 0.64831 0.65101 0.65432 0.65556 0.65683 0.65852 0.66203 0.66464 0.66728 0.66782 0.67160 0.67218 0.67494 0.67709 0.67772 0.68017 0.68394 0.68624 0.68827 0.68905 0.69351 0.69470 0.69628 0.69868 0.70112 0.70203 0.70592 0.70910 0.71067 0.71290 0.71458 0.71970 0.72138 0.72232 0.72660 0.72867 0.73155 0.73268 0.73478 0.73865 0.74159 0.74214 0.74437 0.74631 0.75006 0.75221 0.75467 0.75751 0.75908 0.76128 0.76218 0.76628 0.77052 0.77202 0.77500 0.77662 0.77836 0.77945 0.78233 0.78583 0.79076 0.79308 0.79567 0.79885 0.79920 0.80145 0.80537 0.80735 0.80811 0.81205 0.81371 0.81774 0.81796 0.82273 0.82457 0.83040 0.83214 0.83540 0.83794 0.84118 0.84399 0.84732 0.85037 0.85339 0.85673 0.85911 0.86088 0.86414 0.86746 0.87178 0.87247 0.87558 0.87923 0.88128 0.88587 0.88935 0.89536 0.89625 0.89898 0.90262 0.90531 0.90914 0.91389 0.91584 0.91924 0.92001 0.92692 0.92943 0.93238 0.93659 0.94226 0.94361 0.94593 0.95025 0.95431 0.95766 0.95975 0.96544 0.96846 0.97099 0.97611 0.98059 0.98497 0.98766 0.98976 0.99261 0.99711 0.99967 1.00124 1.00570 1.00748 1.01429 1.01575 1.01779 1.02065 1.02264 1.02520 1.02995 1.03204 1.03539 1.03807 1.04195 1.04435 1.04798 1.05174 1.05506 1.05722 1.06003 1.06423 1.06880 1.06994 1.07749 1.08020 1.08213 1.08815 1.09082 1.09280 1.09798 1.10053 1.10470 1.10559 1.11126 1.11252 1.11700 1.11845 1.12220 1.13535 1.13611 1.14213 1.14645 1.15015 1.15295 1.16165 1.16263 1.16552 1.17273 1.17338 1.17793 1.18430 1.18821 1.19302 1.19911 1.20238 1.20467 1.20806 1.21161 1.21461 1.22406 1.22797 1.22933 1.23383 1.23881 1.24466 1.24822 1.25187 1.25489 1.25767 1.25929 1.26509 1.27167 1.27404 1.27503 1.27987 1.28314 1.28589 1.29073 1.29694 1.30309 1.30615 1.30941 1.31294 1.32195 1.32359 1.32429 1.33179 1.33716 1.34289 1.34920 1.35016 1.35362 1.36256 1.36441 1.36630 1.37019 1.37329 1.37630 1.38143 1.38582 1.39061 1.39090 1.39699 1.39923 1.40806 1.41189 1.41329 1.41958 1.42679 1.42846 1.43206 1.43705 1.44037 1.44819 1.45447 1.45884 1.46227 1.46423 1.47010 1.47268 1.48126 1.48373 1.48521 1.49629 1.50244 1.50526 1.50807 1.51172 1.51560 1.52014 1.53041 1.53367 1.54062 1.54619 1.54976 1.55672 1.56336 1.56571 1.57509 1.57994 1.58577 1.59174 1.59492 1.60188 1.60550 1.60789 1.61259 1.61785 1.61935 1.62739 1.63406 1.63909 1.64067 1.64899 1.65581 1.66051 1.66693 1.67031 1.67122 1.67340 1.67995 1.68218 1.68729 1.69591 1.69969 1.70296 1.70576 1.71553 1.72012 1.72429 1.73203 1.73588 1.74755 1.75232 1.75831 1.76509 1.76790 1.77083 1.77628 1.78514 1.78726 1.79618 1.79914 1.80372 1.80633 1.81495 1.81596 1.82985 1.83214 1.83731 1.84349 1.84688 1.86022 1.86205 1.86537 1.87297 1.87659 1.88143 1.88497 1.88851 1.89443 1.90037 1.90295 1.91017 1.91779 1.92271 1.92930 1.93397 1.93926 1.94012 1.94671 1.95592 1.96185 1.96344 1.96435 1.96893 1.97566 1.98639 1.98939 1.99179 2.00007 2.00463 2.01349 2.01663 2.01940 2.02262 2.02372 2.03598 2.04306 2.04644 2.05835 2.06434 2.06529 2.07331 2.08235 2.08727 2.08749 2.09429 2.10662 2.11271 2.11907 2.12663 2.14049 2.14227 2.15317 2.15756 2.16277 2.17330 2.18303 2.18889 2.19693 2.20272 2.21217 2.22120 2.22490 2.23495 2.23950 2.24309 2.24736 2.25260 2.25429 2.27011 2.27141 2.27865 2.29020 2.29168 2.30158 2.30839 2.31799 2.32821 2.32969 2.33469 2.34175 2.34700 2.36179 2.37127 2.37663 2.38738 2.38843 2.40096 2.40983 2.41972 2.42534 2.42967 2.43188 2.44714 2.45211 2.46050 2.46326 2.46802 2.47594 2.47997 2.49385 2.50318 2.51845 2.52915 2.53651 2.55286 2.55641 2.56508 2.56704 2.57696 2.59849 2.60895 2.61625 2.63341 2.64147 2.65094 2.66067 2.66274 2.66436 2.66812 2.68573 2.69694 2.70861 2.71863 2.72497 2.72922 2.74393 2.75141 2.75780 2.76825 2.77108 2.77259 2.77789 2.77950 2.78671 2.79717 2.79858 2.79951 2.80723 2.81212 2.81893 2.82678 2.82899 2.83778 2.84483 2.86523 2.86737 2.87572 2.89512 2.91484 2.91998 2.92330 2.92912 2.94146 2.95187 2.95514 2.96025 2.96597 2.97526 2.97923 2.98653 2.99682 2.99932 3.00824 3.01304 3.01395 3.02644 3.03430 3.03713 3.04421 3.04589 3.05767 3.05926 3.06722 3.07032 3.07296 3.08089 3.08365 3.09014 3.09484 3.09969 3.10828 3.11197 3.11998 3.12156 3.12512 3.12828 3.13502 3.13819 3.14271 3.14665 3.15377 3.15521 3.16620 3.17081 3.17369 3.18155 3.18662 3.18923 3.19289 3.20118 3.20509 3.21039 3.21441 3.21928 3.22205 3.22329 3.23331 3.23877 3.24659 3.24836 3.25255 3.25773 3.25972 3.26454 3.27470 3.27696 3.28240 3.29017 3.29335 3.29461 3.30073 3.30139 3.30342 3.30955 3.31559 3.32305 3.32557 3.32970 3.33851 3.33933 3.34475 3.34930 3.35246 3.35811 3.36032 3.36581 3.37284 3.37610 3.38607 3.39193 3.39394 3.39883 3.40383 3.40610 3.41101 3.41691 3.42108 3.42580 3.43280 3.43481 3.44294 3.44447 3.44716 3.45362 3.45787 3.45915 3.46311 3.47310 3.47656 3.47805 3.48338 3.48702 3.49208 3.49375 3.49664 3.49762 3.50291 3.50888 3.51166 3.51663 3.52277 3.52825 3.53114 3.53438 3.53566 3.54684 3.55304 3.55507 3.55723 3.56418 3.56788 3.57466 3.57594 3.57927 3.58710 3.58961 3.59197 3.59508 3.59741 3.60314 3.60685 3.60959 3.61329 3.61806 3.62851 3.63163 3.63453 3.63837 3.64145 3.64788 3.65032 3.65141 3.65816 3.66390 3.67610 3.68757 3.69120 3.69459 3.70607 3.70982 3.71268 3.71647 3.72267 3.72879 3.73260 3.74128 3.74347 3.75559 3.75655 3.76534 3.76834 3.77233 3.77432 3.77776 3.78465 3.78766 3.80124 3.80279 3.80805 3.81617 3.81930 3.82299 3.82644 3.83500 3.84819 3.85224 3.85710 3.87156 3.87984 3.88317 3.89031 3.89208 3.89808 3.90902 3.92026 3.92707 3.93233 3.93712 3.94188 3.95639 3.97254 3.98118 3.98927 3.99616 4.00645 4.01333 4.01543 4.01903 4.02652 4.03035 4.03684 4.03915 4.04545 4.04822 4.05608 4.06307 4.06570 4.07808 4.08188 4.08544 4.08721 4.10056 4.10770 4.11585 4.11623 4.12719 4.13666 4.14243 4.14666 4.15774 4.15972 4.16560 4.17003 4.17889 4.18815 4.19109 4.19438 4.20182 4.20490 4.21112 4.22355 4.22825 4.23458 4.24251 4.25227 4.26118 4.26867 4.27072 4.27271 4.28908 4.29302 4.29700 4.30560 4.31027 4.31052 4.31736 4.32775 4.33341 4.33495 4.33930 4.34830 4.35385 4.35767 4.35950 4.36420 4.37250 4.37792 4.38352 4.38564 4.39043 4.39845 4.40846 4.41356 4.42140 4.42477 4.43806 4.43863 4.45056 4.46009 4.46181 4.46957 4.48080 4.48491 4.49535 4.50059 4.50951 4.51954 4.52438 4.52905 4.53480 4.53675 4.55511 4.55894 4.57328 4.58585 4.60473 4.61722 4.62188 4.64696 4.66040 4.67643 4.68948 4.68993 4.69578 4.70199 4.72208 4.72469 4.73155 4.73419 4.74550 4.75173 4.75568 4.77366 4.77737 4.79145 4.80166 4.80718 4.81767 4.83037 4.83909 4.84415 4.84887 4.86167 4.86489 4.87386 4.88223 4.88520 4.89123 4.89663 4.90704 4.93443 4.94387 4.96737 4.97802 4.98857 5.01054 5.01726 5.01944 5.02476 5.04598 5.04706 5.06444 5.07105 5.08957 5.10066 5.12139 5.15047 5.15890 5.18413 5.19049 5.19770 5.20666 5.21921 5.23347 5.24103 5.25039 5.25406 5.26040 5.26792 5.27452 5.28015 5.28932 5.29107 5.29548 5.29877 5.30704 5.31026 5.32003 5.33146 5.34333 5.34637 5.35434 5.36439 5.39156 5.39694 5.39761 5.40256 5.41165 5.41797 5.42342 5.44104 5.46159 5.46468 5.46901 5.48385 5.50351 5.51417 5.53486 5.55006 5.55562 5.56591 5.59284 5.60271 5.61887 5.62629 5.64211 5.64728 5.67239 5.67597 5.70530 5.72208 5.73982 5.75579 5.77246 5.79288 5.81016 5.83027 5.84225 5.85853 5.88130 5.91220 5.92193 5.94982 6.00911 6.02101 6.03270 6.04682 6.06011 6.06483 6.09074 6.10374 6.11300 6.17505 6.19780 6.19943 6.22435 6.23791 6.28278 6.31255 6.35426 6.37628 6.41700 6.43364 6.52612 6.62027 6.63754 6.67380 6.70455 6.72253 6.72891 6.75312 6.77030 6.92284 6.93878 6.96708 7.03922 7.13435 7.27392 7.31535 7.34386 7.42465 7.44223 7.48106 8.04542 13.00372 13.00407 13.00492 13.00741 13.00818 13.00894 13.01075 13.01189 13.01485 13.20721 13.23603 13.24442 13.26740 13.28755 13.31238 13.33186 19.85879 19.91556 23.10365 23.10929 23.16673 23.21686 23.22676 23.24878 23.26233 23.29751 23.30267 23.35194 23.39865 23.40339 23.44190 23.46339 23.60489 23.70346 23.70970 23.78863 24.07301 24.12968 24.25434 33.06349 33.12711 44.29445 44.37263 44.44118 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 C C C C C C C C C C H C C H H H H H H H N N Cu Br C C C C C H C H C H C H H H Cs O O C Cs O -0.390138 -0.145187 0.406011 0.520021 -0.232664 -0.238575 0.273135 0.364275 -0.221291 -0.132687 0.061237 -0.258712 0.083883 0.044394 0.135191 0.073852 0.590125 0.055090 0.112922 0.043389 0.020916 -0.376587 -0.011507 -0.941224 -0.108861 0.998158 -0.764234 -0.118101 -0.167692 0.393232 -0.186738 0.064431 -0.256563 0.116517 -0.140408 0.082890 0.079775 0.111530 0.956162 -0.924999 -0.855441 0.802619 0.958032 -0.876176 0.00000 10.0067 -2.2667 -1.3655 10.3507 -327.0729 -162.5884 -196.7589 -18.7721 16.1573 6.2636 -98.2661 66.2183 32.0479 -18.7721 16.1573 6.2636 4096.6180 308.6299 -16.3844 619.2285 347.2961 31.0280 862.7136 51.1895 55.7125 -21.7699 -45432.4834 -5603.5730 -5412.9096 -2202.1078 -2994.4158 -573.8457 479.9973 -1166.4029 884.6914 -4166.2927 -6174.7530 -2180.5294 232.1034 -556.2165 294.7266 GINC-G2NODEAG2 ROOT 2026-06-30T00:00:00.000 0 Title Card Required 0 1 Version=ES64L-G09RevD.01 HF=-5399.7188482 RMSD=6.263e-09 Dipole=3.9369449,-0.8918062,-0.5372173 Quadrupole=-73.0584763,49.2316758,23.8268005,-13.9565849,12.012578,4.6568519 PG=C01 [X(C21H14Br1Cs2Cu1N2O3)] 0 -5.706299 -4.072603 -0.446862 0 -4.518938 -4.724303 -0.172553 0 -3.324727 -3.974827 -0.065105 0 -3.422234 -2.573434 -0.259062 0 -5.706617 -2.67555 -0.653813 0 -2.048751 -4.557724 0.242355 0 -2.248815 -1.749493 -0.071786 0 -1.002423 -2.357328 0.227475 0 -0.932473 -3.784376 0.369825 0 0.109557 -1.503574 0.401126 0 1.081811 -1.931432 0.631937 0 -0.054993 -0.136553 0.281699 0 -1.337393 0.373602 0.008001 0 -1.991395 -5.635132 0.374661 0 -6.642857 -4.617831 -0.514528 0 -4.489662 -5.801379 -0.025484 0 -6.615606 -2.101812 -0.88594 0 0.029022 -4.23514 0.601477 0 0.779453 0.545552 0.408782 0 -1.519211 1.440109 -0.086025 0 -2.400312 -0.404697 -0.152471 0 -4.585658 -1.956777 -0.583595 0 -4.407332 0.262929 -0.362697 0 -4.036421 2.092524 -2.0312 0 -5.181949 0.169354 1.722995 0 -4.195563 -0.316203 2.641749 0 -6.08185 0.482439 0.940746 0 -3.195662 0.529849 3.158992 0 -4.180014 -1.683881 2.982036 0 -7.030715 0.632972 0.436542 0 -2.204226 0.016389 3.991713 0 -3.200226 1.581208 2.886641 0 -3.184081 -2.188272 3.815877 0 -4.945751 -2.336985 2.575453 0 -2.191692 -1.342998 4.320365 0 -1.43496 0.677762 4.381781 0 -3.1789 -3.245934 4.065573 0 -1.413921 -1.739963 4.967188 0 -7.481184 3.605478 -1.176074 0 -8.179775 1.111991 -2.716575 0 -8.410609 0.897612 -0.485141 0 -8.134684 0.372046 -1.653031 0 -6.058945 -0.532131 -4.10001 0 -7.768721 -0.871883 -1.734698