Gaussian 09 25-Nov-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen pseudo=cards scf=(conver=6) scrf=(smd,solvent=toluene) 5D7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) 524.6877499999999 0 1 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;30,29,39,35,37,33,34,32;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);(2,3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2-1,3.1,4-1;;/rA:42nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2OCO3OCs3C2C2HC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s5s6;s1;s24;s1s25;s25;s25s26s27;;s29;s30;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:.3052,.6343,.3532;-2.8594,-2.8628,.4469;-3.9304,-2.1866,-.1058;-3.7434,-.8806,-.6089;-2.443,-.3203,-.4993;-1.6059,-2.221,.4984;-4.8002,-.1052,-1.1908;-2.2047,1.029,-.9577;-3.2705,1.7641,-1.5395;-4.5705,1.1603,-1.6417;-3.0064,3.0785,-1.9815;-3.8021,3.665,-2.4326;-1.7322,3.5966,-1.8303;-.7364,2.8074,-1.2398;-5.7914,-.5456,-1.2556;-2.972,-3.8652,.8478;-4.918,-2.6386,-.1471;-.7403,-2.716,.9325;-5.3743,1.7445,-2.0821;-1.4879,4.601,-2.1609;.2722,3.1841,-1.1102;-.9503,1.5575,-.8043;-1.4051,-.9918,.0496;1.9097,-.2261,1.1371;1.6237,.1558,2.3547;.5425,.9398,2.4482;2.2896,-.169,3.3688;.6669,1.259,5.4405;-3.4055,-.1521,2.9471;-2.2188,.104,2.9317;-1.1526,.3181,2.8081;-4.7996,-.4615,2.8932;-5.2915,-1.6708,3.4222;-5.6972,.4204,2.259;-6.6446,-1.9873,3.3163;-4.6009,-2.3582,3.9017;-7.0487,.0964,2.1575;-5.3188,1.3462,1.837;-7.5276,-1.107,2.6838;-7.011,-2.9253,3.7254;-7.7297,.7837,1.6624;-8.5818,-1.3576,2.6012;/R:/0/N:2,13,3,11,7,10,6,14,4,9,5,8,25,28,1,23,22,27,24,26;30,29,39,35,37,33,34,32/E:;(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,20.3;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3479567.1.iqtc08.q/Gau-25720.inp" -scrdir="/scratch/3479567.1.iqtc08.q/" mem=3GB nprocshared=14 #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 31 32 33 34 35 36 37 38 39 40 41 42 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 16 12 16 16 133 12 12 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 15.9949146 12.0000000 15.9949146 15.9949146 132.9054290 12.0000000 12.0000000 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 0 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 (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) 12 15 16 17 18 19 20 21 31 36 38 40 41 42 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 25 29 30 32 33 34 35 37 39 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 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 24 26 27 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 28 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 29 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 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 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 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 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 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 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 42 42 42 1.00e+00 60 F Grimme-D3 -0.0541815944 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 0 524.6877499999999 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;30,29,39,35,37,33,34,32;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);(2,3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2-1,3.1,4-1;;/rA:42nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2OCO3OCs3C2C2HC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s5s6;s1;s24;s1s25;s25;s25s26s27;;s29;s30;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:.3052,.6343,.3532;-2.8594,-2.8628,.4469;-3.9304,-2.1866,-.1058;-3.7434,-.8806,-.6089;-2.443,-.3203,-.4993;-1.6059,-2.221,.4984;-4.8002,-.1052,-1.1908;-2.2047,1.029,-.9577;-3.2705,1.7641,-1.5395;-4.5705,1.1603,-1.6417;-3.0064,3.0785,-1.9815;-3.8021,3.665,-2.4326;-1.7322,3.5966,-1.8303;-.7364,2.8074,-1.2398;-5.7914,-.5456,-1.2556;-2.972,-3.8652,.8478;-4.918,-2.6386,-.1471;-.7403,-2.716,.9325;-5.3743,1.7445,-2.0822;-1.4879,4.601,-2.1609;.2722,3.1841,-1.1102;-.9503,1.5575,-.8043;-1.4051,-.9918,.0496;1.9097,-.2261,1.1371;1.6237,.1558,2.3547;.5425,.9398,2.4482;2.2895,-.169,3.3688;.6669,1.259,5.4405;-3.4056,-.1521,2.9471;-2.2188,.104,2.9317;-1.1526,.3181,2.8081;-4.7996,-.4615,2.8932;-5.2915,-1.6708,3.4222;-5.6972,.4204,2.259;-6.6446,-1.9873,3.3163;-4.6009,-2.3582,3.9017;-7.0487,.0964,2.1575;-5.3188,1.3462,1.837;-7.5276,-1.107,2.6838;-7.011,-2.9253,3.7254;-7.7297,.7837,1.6624;-8.5818,-1.3576,2.6012;/R:/0/N:2,13,3,11,7,10,6,14,4,9,5,8,25,28,1,23,22,27,24,26;30,29,39,35,37,33,34,32/E:;(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.2,20.3;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3 0.000000 4.717343 0.000000 5.109738 1.382016 0.000000 4.428579 2.413606 1.412010 0.000000 3.031603 2.744603 2.418772 1.420258 0.000000 3.438939 1.409158 2.402019 2.755299 2.303999 0.000000 5.384801 3.748744 2.503155 1.434051 2.465956 4.187243 0.000000 2.859006 4.189012 3.747567 2.477094 1.444876 3.611253 2.842078 0.000000 4.200530 5.052027 4.254296 2.843237 2.472177 4.775402 2.440464 1.419419 0.000000 5.294233 4.845176 3.737718 2.432280 2.832630 4.980133 1.362965 2.466187 1.436997 0.000000 4.731923 6.420089 5.665097 4.254587 3.750496 6.016235 3.738854 2.427149 1.411649 2.498270 0.000000 5.815147 7.196745 6.298599 4.898176 4.633375 6.932461 4.093072 3.416962 2.166533 2.736720 1.086636 0.000000 4.206363 6.941185 6.422760 5.057888 4.197513 6.267589 4.850285 2.752660 2.410220 3.745290 1.383792 2.156878 0.000000 2.888816 6.285220 6.035626 4.800216 3.639211 5.390972 5.000050 2.323433 2.756826 4.192235 2.403361 3.399500 1.401028 0.000000 6.414798 4.106701 2.734626 2.173639 3.440197 4.837542 1.086594 3.928459 3.430787 2.133046 4.627903 4.803361 5.828011 6.066014 0.000000 5.588470 1.085462 2.155368 3.409544 3.828934 2.166085 4.651390 5.272775 6.121868 5.831685 7.498056 8.255590 8.024214 7.340360 4.836637 0.000000 6.184168 2.154305 1.086815 2.164086 3.409386 3.400114 2.742433 4.633585 4.902677 4.097074 6.301096 6.797363 7.201370 6.952611 2.524318 2.506225 0.000000 3.557188 2.178913 3.396359 3.842309 3.269289 1.087552 5.273233 4.443251 5.708223 6.026818 6.870388 7.836846 6.961727 5.935300 5.917101 2.511653 4.315589 0.000000 6.278596 5.826568 4.630847 3.423686 3.919447 6.048584 2.132097 3.438444 2.172767 1.086957 2.719706 2.506595 4.093764 4.832141 2.470210 6.769416 4.812934 7.103423 0.000000 5.027006 8.024390 7.500802 6.127373 5.281400 7.322958 5.836233 3.836788 3.407680 4.648742 2.157821 2.511085 1.085319 2.151752 6.769649 9.106738 8.260327 7.979182 4.823930 0.000000 2.940092 6.985449 6.893166 5.735708 4.475087 5.943892 6.046085 3.286732 3.840745 5.275384 3.393959 4.310408 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1.397998 3.407929 0.000000 8.807301 5.290340 4.971250 5.800302 6.745337 6.334353 6.083494 7.788918 7.981202 7.173094 9.200521 9.573351 10.063064 9.843137 5.653335 5.047452 4.411187 6.867681 7.629739 11.036209 10.665429 8.794553 6.976747 9.672809 9.269802 8.580501 9.706887 8.910576 4.614661 5.724628 6.758775 3.413592 2.149861 3.882014 1.086872 2.482138 3.404375 4.967360 2.158212 0.000000 8.142241 6.204384 5.136530 4.880501 5.817308 6.919808 4.184885 6.119681 5.576530 4.586911 6.391698 6.363730 7.488762 7.837398 3.746856 6.701586 4.784542 7.850622 4.526904 8.255316 8.802236 7.255561 6.764154 9.706385 9.399989 8.310920 10.208040 9.219617 4.606979 5.695908 6.692326 3.413323 3.881505 2.149128 3.404575 4.967369 1.086868 2.481744 2.158417 4.304493 0.000000 9.380884 6.297053 5.445251 5.826040 6.955173 7.336934 5.499903 7.683066 7.422989 6.358729 8.471485 8.568095 9.544654 9.677421 4.829180 6.389993 4.755797 8.131367 6.468826 10.416717 10.620529 8.850723 7.625591 10.653476 10.320092 9.410387 10.963053 10.022274 5.326042 6.537130 7.618663 3.897878 3.405585 3.405836 2.158822 4.305786 2.159041 4.306031 1.086731 2.487707 2.488543 0.000000 0.1497297 0.0884855 0.0676043 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1477 1477 1477 1477 1477 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2790.37608578830 -2794.32433062374 -3.948244835437 -2739.53682509171 54.787505532034 -2779.77565427501 -40.238829183299 -2797.59553433265 -17.819880057639 -2801.47594212761 -3.880407794967 -2804.41078154785 -2.934839420237 -2803.61999345685 0.790788090994 -2804.81705547567 -1.197062018812 -2804.91576286267 -0.098707386998 -2805.10536840597 -0.189605543306 -2805.19070403766 -0.085335631688 -2805.21061374402 -0.019909706356 -2805.21350577936 -0.002892035349 -2805.21473961319 -0.001233833820 -2805.21506993680 -0.000330323620 -2805.21510402719 -0.000034090387 -2805.21511383840 -0.000009811211 -2805.21511682434 -0.000002985932 -2805.21511708807 -0.000000263734 -2805.21511709 20 2.781874439554e+03 -1.265585033670e+04 4.059487786891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 6834762 IEndB= 6834762 NGot= 402653184 MDV= 398098583 LenX= 398098583 LenY= 395835063 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. 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0.95870 0.96348 0.96662 0.96937 0.97601 0.97950 0.98132 0.98235 0.99130 0.99417 0.99790 1.00084 1.00164 1.00662 1.00969 1.01568 1.01928 1.02320 1.02639 1.02992 1.03361 1.03447 1.03919 1.04593 1.04715 1.05105 1.05609 1.05987 1.06430 1.06754 1.07099 1.07522 1.07639 1.07975 1.08586 1.08943 1.09263 1.09588 1.10188 1.10650 1.11164 1.11628 1.11991 1.12463 1.13060 1.13556 1.14082 1.14872 1.15003 1.15519 1.15597 1.16203 1.16449 1.16622 1.17200 1.18161 1.18684 1.19076 1.19606 1.19693 1.20093 1.20646 1.20802 1.21358 1.21963 1.22704 1.22778 1.23152 1.23553 1.23757 1.24585 1.24631 1.25497 1.25542 1.26094 1.26389 1.26750 1.27188 1.27702 1.28080 1.28418 1.28699 1.29104 1.29283 1.29836 1.30938 1.31293 1.31429 1.32536 1.33178 1.33886 1.34193 1.34696 1.35169 1.35801 1.36452 1.36689 1.37064 1.37274 1.37927 1.38391 1.38624 1.39493 1.39933 1.40121 1.40554 1.40823 1.41169 1.42036 1.42142 1.42566 1.42672 1.43329 1.43762 1.44384 1.44462 1.45637 1.46004 1.46148 1.46497 1.46890 1.48114 1.48828 1.49298 1.49430 1.50495 1.50548 1.50906 1.51521 1.51884 1.52948 1.53668 1.53764 1.54213 1.54532 1.54869 1.55591 1.56200 1.56932 1.57187 1.57559 1.58274 1.59434 1.59571 1.59963 1.60750 1.61378 1.62919 1.63213 1.63641 1.64380 1.64969 1.65213 1.66059 1.66678 1.67910 1.68265 1.69188 1.69849 1.70459 1.70922 1.71185 1.72154 1.73609 1.74457 1.75154 1.75661 1.75886 1.76873 1.77069 1.78154 1.78645 1.78710 1.80018 1.80305 1.80925 1.81396 1.82073 1.82489 1.83490 1.83970 1.84046 1.84567 1.85875 1.86588 1.86801 1.87715 1.87902 1.88119 1.88944 1.89093 1.89351 1.90438 1.90522 1.90951 1.91542 1.92256 1.92493 1.93262 1.93922 1.94675 1.94819 1.96025 1.96460 1.97173 1.97606 1.97723 1.98990 1.99605 2.00064 2.00955 2.02221 2.02687 2.02857 2.04066 2.04294 2.04355 2.05121 2.06602 2.06991 2.07472 2.08368 2.08751 2.09182 2.10573 2.10938 2.11569 2.12431 2.13629 2.13987 2.14840 2.15426 2.15780 2.16565 2.16660 2.17598 2.19082 2.20892 2.21654 2.22180 2.22684 2.23121 2.23638 2.24166 2.24554 2.25792 2.25950 2.26278 2.27061 2.27945 2.28634 2.29080 2.31007 2.31364 2.31932 2.32942 2.33442 2.34320 2.34855 2.36291 2.36563 2.38372 2.38711 2.39898 2.40405 2.41140 2.41235 2.41569 2.42651 2.43052 2.43941 2.44782 2.46596 2.47004 2.47669 2.48825 2.49225 2.50416 2.51379 2.51780 2.53112 2.53442 2.55415 2.56578 2.57391 2.58064 2.59999 2.60895 2.62071 2.62467 2.63185 2.63699 2.64229 2.66028 2.67094 2.67914 2.68715 2.69851 2.70135 2.71197 2.72009 2.73416 2.74179 2.74674 2.75314 2.75841 2.76555 2.76693 2.77240 2.77958 2.78564 2.78709 2.79352 2.79946 2.80503 2.81048 2.81653 2.82174 2.82928 2.83797 2.84387 2.84653 2.87739 2.89226 2.89834 2.90604 2.91063 2.91876 2.92780 2.93368 2.93703 2.94044 2.95869 2.97004 2.97255 2.97819 2.98282 2.98895 2.99715 3.00197 3.00531 3.00831 3.02236 3.02695 3.03763 3.04392 3.04679 3.04884 3.05323 3.05622 3.05996 3.06834 3.06979 3.07999 3.08671 3.09143 3.09503 3.09753 3.10102 3.10706 3.11259 3.11841 3.12389 3.12663 3.13288 3.13872 3.14256 3.14348 3.15210 3.15774 3.16230 3.16423 3.16575 3.17269 3.17659 3.18293 3.18797 3.19180 3.19727 3.20027 3.21082 3.21226 3.21472 3.21728 3.22307 3.22719 3.23149 3.23351 3.24389 3.25071 3.25576 3.26263 3.26738 3.27141 3.27769 3.28308 3.28712 3.29010 3.29395 3.30040 3.30345 3.31059 3.31268 3.31992 3.32717 3.33095 3.33588 3.34188 3.34459 3.34888 3.35502 3.35686 3.35980 3.36468 3.37001 3.37609 3.38423 3.38519 3.38758 3.39527 3.39761 3.40185 3.40557 3.40875 3.41379 3.42008 3.42367 3.43078 3.43254 3.43711 3.43898 3.44538 3.44717 3.45752 3.45888 3.46278 3.46735 3.47029 3.47562 3.47958 3.48262 3.48640 3.49115 3.49671 3.49800 3.50466 3.50702 3.50797 3.51359 3.51785 3.52211 3.52608 3.53212 3.53510 3.54225 3.54492 3.55397 3.55602 3.56199 3.56265 3.56778 3.57103 3.57239 3.58068 3.58500 3.58844 3.59267 3.59562 3.60066 3.60201 3.61204 3.61280 3.61581 3.61889 3.62925 3.63066 3.63426 3.64150 3.64585 3.65043 3.65668 3.66545 3.67157 3.67367 3.68257 3.68643 3.69080 3.70266 3.70833 3.70917 3.71595 3.72415 3.73177 3.73425 3.73754 3.74159 3.75382 3.75506 3.76048 3.76548 3.76767 3.77049 3.77443 3.78215 3.78769 3.80420 3.80553 3.81224 3.81565 3.82317 3.83220 3.84321 3.84828 3.85274 3.86397 3.86854 3.87670 3.88059 3.88965 3.89019 3.90800 3.91163 3.91795 3.93573 3.94542 3.95469 3.96290 3.97442 3.97713 3.98159 3.99105 3.99249 3.99687 4.00833 4.01048 4.01539 4.02647 4.02874 4.03708 4.04459 4.04846 4.05319 4.05458 4.06647 4.07127 4.08001 4.08456 4.09053 4.09491 4.10117 4.11147 4.11949 4.12435 4.13074 4.13496 4.14731 4.16214 4.16256 4.16477 4.17569 4.18098 4.18671 4.19659 4.20496 4.20719 4.21655 4.22276 4.22595 4.23119 4.25041 4.25267 4.25304 4.26057 4.26164 4.26973 4.27560 4.28268 4.29484 4.29884 4.30937 4.31725 4.32222 4.32532 4.33651 4.33937 4.34892 4.35766 4.35881 4.36545 4.36679 4.36915 4.38009 4.38785 4.38889 4.39688 4.40320 4.41410 4.42224 4.42991 4.43651 4.44442 4.45070 4.46008 4.46550 4.48514 4.48677 4.50242 4.50540 4.50990 4.51185 4.51887 4.52927 4.53826 4.54826 4.55005 4.58903 4.59396 4.61230 4.61861 4.65733 4.66160 4.67994 4.68475 4.68635 4.70423 4.71440 4.71601 4.72164 4.73020 4.73505 4.74127 4.75539 4.75923 4.76198 4.77334 4.77519 4.78253 4.78424 4.81759 4.82678 4.83250 4.83556 4.84662 4.85545 4.85891 4.86774 4.87511 4.88402 4.88741 4.90358 4.93474 4.95793 4.96161 4.97441 4.98593 4.99404 4.99971 5.00781 5.01482 5.03190 5.04455 5.05139 5.06160 5.06722 5.08132 5.11875 5.15161 5.15811 5.16302 5.17900 5.19873 5.20085 5.20253 5.21457 5.22183 5.23467 5.23877 5.24184 5.25729 5.26344 5.26891 5.27931 5.28504 5.29013 5.29815 5.30055 5.31605 5.32464 5.33408 5.33652 5.35392 5.35725 5.36817 5.38299 5.38898 5.39079 5.39618 5.39905 5.41836 5.42580 5.45457 5.45844 5.47464 5.48550 5.49527 5.50487 5.51429 5.53515 5.53962 5.54762 5.55752 5.55923 5.59216 5.59637 5.61302 5.62144 5.64335 5.65053 5.66397 5.67397 5.69529 5.71334 5.72927 5.76188 5.76608 5.77962 5.78976 5.79694 5.82472 5.86711 5.89022 5.93828 5.94095 5.95246 5.96387 6.00668 6.03129 6.05636 6.05811 6.07371 6.08487 6.08966 6.15944 6.17892 6.20761 6.21975 6.22115 6.23339 6.31998 6.33001 6.36976 6.41982 6.47710 6.50947 6.55057 6.63202 6.65656 6.67851 6.71157 6.71447 6.73804 6.80314 6.90834 6.92068 6.92982 6.94671 7.13004 7.23597 7.28733 7.34622 7.37045 7.41111 7.47826 13.02882 13.03008 13.03093 13.03145 13.03289 13.03354 13.03520 13.03721 13.05415 13.22796 13.23515 13.24466 13.27740 13.30699 13.30824 13.45143 19.83045 23.07404 23.10290 23.15996 23.17352 23.21310 23.22969 23.23975 23.26824 23.30210 23.33837 23.37671 23.41658 23.42034 23.45029 23.61819 23.71840 23.73064 23.77509 24.07862 24.11663 24.22663 32.95824 33.08255 44.28960 44.31216 44.39205 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 Cu C C C C C C C C C C H C C H H H H H H H N N O C O O Cs C C H C C C C H C H C H H H 0.204302 -0.269692 -0.005891 0.442068 0.645276 0.090563 -0.062967 -0.104781 0.517709 -0.297821 -0.054226 0.068434 -0.160032 -0.125814 -0.001408 0.129014 0.028134 0.112626 0.031193 0.119826 0.089861 -0.291220 -0.585344 -0.784121 0.974047 -0.943134 -0.795848 0.959934 -0.516471 -0.421459 0.586457 0.853541 -0.202096 -0.175937 -0.218166 0.083774 -0.223727 0.079930 -0.087923 0.094681 0.092820 0.123890 0.00000 -10.8634 4.8485 5.6493 13.1696 -166.6544 -152.2239 -111.5070 10.8961 1.7542 9.9861 -23.1926 -8.7621 31.9548 10.8961 1.7542 9.9861 930.1498 -88.7129 -208.2378 349.2041 -54.8447 -298.5253 445.7722 95.4329 -204.3458 75.3595 -12059.7593 -2567.8421 -4433.0014 -232.2262 942.8229 -433.0756 155.8098 1425.8347 1006.7836 -2492.1115 -3716.3773 -1405.6637 -123.1251 340.9457 24.3983 GINC-G4NODEC8 ROOT 25-Nov-2025 0 TitleCard Required 0 1 Version=ES64L-G09RevD.01 HF=-2805.2151171 RMSD=7.478e-07 Dipole=-4.2740071,1.9075532,2.2226149 Quadrupole=-17.2431451,-6.5144412,23.7575864,8.1009888,1.3041942,7.42445 PG=C01 [X(C21H14Cs1Cu1N2O3)] 0 0.305219 0.634325 0.353204 0 -2.859373 -2.862802 0.446938 0 -3.930448 -2.186637 -0.105843 0 -3.743431 -0.880613 -0.608933 0 -2.442976 -0.320327 -0.499253 0 -1.605917 -2.220984 0.498367 0 -4.800182 -0.105247 -1.190815 0 -2.204709 1.029024 -0.95767 0 -3.270509 1.764083 -1.539485 0 -4.570491 1.160298 -1.641716 0 -3.006358 3.078478 -1.981462 0 -3.802107 3.66505 -2.432565 0 -1.732163 3.596595 -1.830261 0 -0.736402 2.807448 -1.23985 0 -5.791427 -0.545611 -1.255612 0 -2.972046 -3.86522 0.847801 0 -4.917988 -2.638558 -0.147073 0 -0.740319 -2.716033 0.932459 0 -5.374326 1.744541 -2.082152 0 -1.487874 4.60104 -2.160912 0 0.272172 3.18411 -1.110232 0 -0.950329 1.557501 -0.804291 0 -1.405135 -0.991819 0.049562 0 1.909723 -0.226102 1.137072 0 1.623723 0.155805 2.354741 0 0.542535 0.939791 2.448182 0 2.289545 -0.168955 3.368764 0 0.666854 1.25901 5.440472 0 -3.405553 -0.152075 2.947138 0 -2.218762 0.104001 2.931729 0 -1.152607 0.318102 2.808076 0 -4.799601 -0.461508 2.893221 0 -5.291538 -1.670819 3.422219 0 -5.697208 0.420446 2.258954 0 -6.644623 -1.987296 3.31632 0 -4.60091 -2.358151 3.901692 0 -7.048699 0.096356 2.157505 0 -5.31884 1.346209 1.836986 0 -7.527612 -1.106995 2.683801 0 -7.010955 -2.925253 3.725377 0 -7.729685 0.783704 1.662436 0 -8.581815 -1.357642 2.601242