Gaussian 09 16-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=n,n-dimethylformamide) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(conver=6) 561.7905 0 1 AuxInfo=1/1/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;26,27,44,40,42,38,39,24,37,25,29,28;49,50,58,54,56,52,53,51;48;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHHBrC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;;s24;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s29;s29;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s23;s23;s49;s50;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-4.0899,-5.8932,-.5584;-2.7876,-6.2514,-.2741;-1.7639,-5.2836,-.3863;-2.1404,-3.9685,-.7691;-4.3612,-4.5669,-.9455;-.3829,-5.5865,-.1363;-1.1169,-2.9529,-.8979;.241,-3.2925,-.6582;.5808,-4.6322,-.2708;1.2066,-2.2728,-.8155;2.255,-2.4992,-.641;.8034,-1.0052,-1.1891;-.5681,-.7631,-1.3937;-.1239,-6.6,.158;-4.9037,-6.608,-.4905;-2.5348,-7.2649,.0256;-5.3726,-4.2701,-1.1959;1.6257,-4.8666,-.0865;1.5187,-.2,-1.3213;-.925,.2228,-1.6793;-1.4963,-1.7008,-1.2513;-3.4278,-3.6257,-1.0358;-3.6782,-1.3494,-1.3109;-6.6476,-.8575,-2.2845;-6.8562,-2.1191,-1.4764;-6.5773,.4904,-1.6797;-7.1371,-.9492,-3.6767;-7.2542,-3.1403,-2.047;-6.6937,-1.9984,-.1275;-5.9806,.5553,-.7694;-6.2275,1.2266,-2.4066;-7.6194,.7538,-1.4182;-6.9322,-1.9149,-4.1363;-8.2378,-.8603,-3.5928;-6.7826,-.1244,-4.2943;-6.1437,-1.2002,.1921;-6.9207,-2.9697,.8637;-6.4879,-2.6502,2.1657;-7.5485,-4.2067,.6254;-6.6599,-3.5591,3.2046;-6.0191,-1.6903,2.3533;-7.7137,-5.1049,1.6806;-7.8899,-4.4581,-.3678;-7.2708,-4.7954,2.969;-6.3167,-3.2965,4.2016;-8.1968,-6.0588,1.4866;-7.4032,-5.5057,3.7802;-3.9073,-1.0376,-3.7154;-4.0712,-.427,.3216;-4.2759,.1468,1.3976;-4.5602,.778,2.6496;-4.9931,2.1206,2.705;-4.429,.0628,3.8607;-5.2862,2.7215,3.9281;-5.0977,2.6822,1.7807;-4.7252,.6708,5.08;-4.0926,-.9699,3.8318;-5.1548,2.0011,5.1202;-5.6188,3.7561,3.9516;-4.6186,.1046,6.0018;-5.3842,2.4732,6.0717;/R:/0/N:58,54,56,1,12,52,53,2,10,6,9,50,49,5,13,51,3,8,4,7,48,23,22,21;26,27,44,40,42,38,39,24,37,25,29,28/E:(2,3)(6,7);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3504086.1.iqtc09.q/Gau-17740.inp" -scrdir="/scratch/3504086.1.iqtc09.q/" mem=5GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=n,n-dimethylformamide) 5D 7F nosymm emp 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,25=1,30=1,70=32201,72=148,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=6,38=5,53=148,87=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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 79 12 12 12 12 12 12 1 12 1 12 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1810 RedAO= T EigKep= 1.04D-06 NBF= 1810 NBsUse= 1792 1.00D-06 EigRej= 9.90D-07 NBFU= 1792 (5D, 7F) 11 14 15 16 17 18 19 20 30 31 32 33 34 35 36 41 43 45 46 47 55 57 59 60 61 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 12 13 24 25 26 27 37 38 39 40 42 44 49 50 51 52 53 54 56 58 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 21 22 29 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 28 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 48 S 8 1.00 5.6507325256e+05 8.4701723179e+04 1.9276271900e+04 5.4564284576e+03 1.7769503500e+03 6.3919398276e+02 2.4878823961e+02 9.8678305494e+01 2.3660314690e-04 1.8348332508e-03 9.5465849860e-03 3.8877142153e-02 1.2718314231e-01 3.0437662191e-01 4.4490940497e-01 2.4381643058e-01 S 4 1.00 6.0607824568e+02 1.8845598484e+02 3.1497144506e+01 1.3736008320e+01 -2.6527158709e-02 -1.2484584809e-01 5.6468683559e-01 5.5555268564e-01 S 2 1.00 2.1203212766e+01 3.7616420178e+00 -2.4940920493e-01 7.1213119743e-01 S 1 1.00 1.7735933962e+00 1.0000000000e+00 S 1 1.00 4.5197413664e-01 1.0000000000e+00 S 1 1.00 1.6613377099e-01 1.0000000000e+00 S 1 1.00 5.2769579657e-02 1.0000000000e+00 P 6 1.00 3.0196955723e+03 7.1535481126e+02 2.2998328751e+02 8.6167844615e+01 3.4667870802e+01 1.4113870307e+01 2.4971049798e-03 2.0419267596e-02 9.6897148309e-02 2.8053901252e-01 4.4606390473e-01 2.4410073923e-01 P 4 1.00 5.7085653082e+01 8.8193845840e+00 3.9340302872e+00 1.7998830384e+00 -2.1855950710e-02 3.2707075320e-01 5.7855229520e-01 3.3570987698e-01 P 1 1.00 6.6899410512e-01 1.0000000000e+00 P 1 1.00 2.7136238231e-01 1.0000000000e+00 P 1 1.00 1.0083790243e-01 1.0000000000e+00 P 1 1.00 2.9005224647e-02 1.0000000000e+00 D 5 1.00 1.6885370257e+02 4.9977949919e+01 1.8274913338e+01 7.2455694631e+00 2.8562315025e+00 8.9663981988e-03 6.2062059316e-02 2.1474732384e-01 4.0335336746e-01 4.2208813080e-01 D 1 1.00 1.0459621144e+00 1.7874813267e-01 D 1 1.00 5.6865655000e-01 1.0000000000e+00 D 1 1.00 2.2031490000e-01 1.0000000000e+00 D 1 1.00 7.5865567476e-02 1.0000000000e+00 F 1 1.00 5.7083312000e-01 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 61 61 61 1.00e+00 60 T Grimme-D3 -0.0837717225 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561.7905 AuxInfo=1/1/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;26,27,44,40,42,38,39,24,37,25,29,28;49,50,58,54,56,52,53,51;48;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHHBrC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;;s24;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s29;s29;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s23;s23;s49;s50;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-4.09,-5.8932,-.5584;-2.7876,-6.2514,-.2741;-1.7639,-5.2836,-.3863;-2.1404,-3.9685,-.7691;-4.3612,-4.5669,-.9455;-.3829,-5.5865,-.1363;-1.1169,-2.9529,-.8979;.241,-3.2925,-.6582;.5808,-4.6322,-.2708;1.2066,-2.2728,-.8155;2.255,-2.4992,-.641;.8034,-1.0052,-1.1891;-.5681,-.7631,-1.3937;-.1239,-6.6,.158;-4.9037,-6.608,-.4905;-2.5348,-7.2649,.0256;-5.3726,-4.2701,-1.1959;1.6257,-4.8666,-.0865;1.5187,-.2,-1.3213;-.925,.2228,-1.6793;-1.4963,-1.7008,-1.2514;-3.4277,-3.6257,-1.0358;-3.6782,-1.3494,-1.3109;-6.6476,-.8575,-2.2845;-6.8562,-2.1191,-1.4764;-6.5773,.4904,-1.6797;-7.1371,-.9492,-3.6767;-7.2542,-3.1403,-2.047;-6.6937,-1.9984,-.1275;-5.9806,.5553,-.7694;-6.2275,1.2266,-2.4066;-7.6194,.7538,-1.4182;-6.9322,-1.9149,-4.1363;-8.2378,-.8603,-3.5929;-6.7826,-.1244,-4.2943;-6.1437,-1.2002,.1922;-6.9206,-2.9697,.8637;-6.4879,-2.6502,2.1657;-7.5485,-4.2067,.6254;-6.6599,-3.559,3.2046;-6.0191,-1.6903,2.3533;-7.7137,-5.1049,1.6806;-7.8899,-4.4581,-.3678;-7.2708,-4.7954,2.969;-6.3167,-3.2965,4.2016;-8.1968,-6.0588,1.4866;-7.4032,-5.5057,3.7802;-3.9073,-1.0376,-3.7154;-4.0712,-.427,.3216;-4.2759,.1468,1.3976;-4.5602,.778,2.6496;-4.9932,2.1206,2.705;-4.429,.0628,3.8607;-5.2862,2.7215,3.9281;-5.0977,2.6822,1.7807;-4.7252,.6708,5.08;-4.0927,-.9699,3.8318;-5.1548,2.0011,5.1202;-5.6188,3.7561,3.9516;-4.6186,.1046,6.0018;-5.3842,2.4732,6.0717;/R:/0/N:58,54,56,1,12,52,53,2,10,6,9,50,49,5,13,51,3,8,4,7,48,23,22,21;26,27,44,40,42,38,39,24,37,25,29,28/E:(2,3)(6,7);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1 0.0974865 0.0748796 0.0728241 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1956 1957 1958 1960 1965 MxSgAt= 61 MxSgA2= 61. 1 Closed 1 1 1 -5594.82107922978 -5600.08937792143 -5.268298691652 -5604.51733625516 -4.427958333730 -5592.12796940645 12.389366848705 -5612.32515932520 -20.197189918750 -5611.55727974315 0.767879582050 -5609.73311082754 1.824168915609 -5612.97799727223 -3.244886444691 -5613.07524807254 -0.097250800301 -5613.11996803734 -0.044719964801 -5613.12604284755 -0.006074810217 -5613.12898086698 -0.002938019430 -5613.13072584862 -0.001744981639 -5613.13295515779 -0.002229309172 -5613.13304642872 -0.000091270931 -5613.13305544810 -0.000009019373 -5613.13305694111 -0.000001493008 -5613.13305720813 -0.000000267026 -5613.13305728921 -0.000000081074 -5613.13305730841 -0.000000019199 -5613.13305732842 -0.000000020016 -5613.13305733495 -0.000000006530 -5613.13305734024 -0.000000005288 -5613.13305735121 -0.000000010974 -5613.13305735395 -0.000000002741 -5613.13305735 25 5.598640960800e+03 -2.358388876905e+04 7.245590690734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 12831965 IEndB= 12831965 NGot= 671088640 MDV= 662531348 LenX= 662531348 LenY= 658273316 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. PT229080S Fri Jan 16 16:38:24 2026 -56.25106 -38.78564 -33.99190 -33.99116 -33.98584 -19.11489 -14.36958 -14.33788 -14.33564 -10.30045 -10.28182 -10.23208 -10.22670 -10.22618 -10.21949 -10.21646 -10.20276 -10.20228 -10.19932 -10.19836 -10.19778 -10.18894 -10.18873 -10.18801 -10.18765 -10.18203 -10.18115 -10.18057 -10.18042 -10.17912 -10.17800 -10.17790 -10.17786 -10.17784 -10.17713 -10.17701 -10.17584 -10.14297 -10.13404 -8.62683 -6.45206 -6.44761 -6.44721 -4.27089 -2.76807 -2.76556 -2.75727 -2.56723 -2.56615 -2.56579 -2.56225 -2.56224 -1.05823 -0.97230 -0.95639 -0.94748 -0.85951 -0.85751 -0.85730 -0.83273 -0.81601 -0.80995 -0.77239 -0.75665 -0.75534 -0.75333 -0.75237 -0.74715 -0.71510 -0.70172 -0.69588 -0.66876 -0.66541 -0.65444 -0.64254 -0.62677 -0.61319 -0.61040 -0.60564 -0.60371 -0.56718 -0.56146 -0.54547 -0.54164 -0.53281 -0.52346 -0.50195 -0.49576 -0.49226 -0.49040 -0.47817 -0.47645 -0.47165 -0.46021 -0.45551 -0.44533 -0.44350 -0.44308 -0.43831 -0.43629 -0.43411 -0.42896 -0.42650 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1.21477 1.21689 1.21801 1.21999 1.22702 1.23145 1.23476 1.23549 1.23759 1.24052 1.24422 1.24810 1.24957 1.25563 1.26029 1.26265 1.26496 1.26692 1.27039 1.27317 1.27602 1.27801 1.27946 1.28698 1.29009 1.29233 1.29497 1.29798 1.30205 1.30360 1.30717 1.31112 1.31336 1.31612 1.32132 1.32401 1.33096 1.33385 1.33749 1.34042 1.34325 1.34704 1.35156 1.35242 1.35653 1.36061 1.36736 1.36895 1.37244 1.37545 1.38036 1.38439 1.38827 1.39015 1.39393 1.39579 1.39836 1.40100 1.40320 1.40664 1.41067 1.41533 1.41632 1.41957 1.42364 1.42591 1.43270 1.43443 1.43625 1.44006 1.44091 1.44364 1.44774 1.44949 1.45687 1.46028 1.46142 1.46577 1.46767 1.46859 1.47447 1.47612 1.47869 1.48089 1.48654 1.48991 1.49307 1.49453 1.49611 1.49947 1.50097 1.50647 1.51037 1.51470 1.51900 1.52416 1.52526 1.52801 1.53235 1.53431 1.53777 1.53822 1.54324 1.54602 1.54892 1.55884 1.56053 1.56306 1.56656 1.56977 1.57819 1.58303 1.58540 1.58735 1.59315 1.59613 1.59970 1.60676 1.60896 1.61511 1.61711 1.62022 1.62525 1.62593 1.62958 1.63499 1.63910 1.64075 1.64364 1.64902 1.65249 1.65524 1.66261 1.66650 1.66708 1.67236 1.67485 1.67850 1.68069 1.68484 1.68992 1.69452 1.69978 1.70041 1.70645 1.70891 1.71316 1.71569 1.72184 1.72393 1.72871 1.73141 1.73621 1.73966 1.74068 1.74310 1.74614 1.75146 1.75614 1.75910 1.76040 1.76888 1.76976 1.77272 1.77642 1.78318 1.78504 1.78988 1.79104 1.79425 1.80044 1.80414 1.80563 1.81017 1.81089 1.81518 1.81733 1.82283 1.82420 1.83007 1.83325 1.83882 1.84234 1.84384 1.84929 1.84981 1.85340 1.85546 1.85957 1.86388 1.86666 1.87107 1.87435 1.87594 1.87954 1.88120 1.88700 1.88892 1.89071 1.89658 1.89723 1.89941 1.90679 1.91114 1.91175 1.91418 1.92057 1.92357 1.92741 1.93547 1.94310 1.94807 1.95416 1.95665 1.96463 1.97160 1.97605 1.97900 1.98468 1.99179 1.99530 2.00135 2.00583 2.01166 2.01799 2.02389 2.02528 2.02695 2.03114 2.03277 2.03992 2.04635 2.05063 2.05599 2.06346 2.06926 2.07717 2.08409 2.09115 2.09196 2.09545 2.10599 2.10829 2.11706 2.11873 2.12408 2.12836 2.13004 2.13552 2.14496 2.15324 2.15489 2.15751 2.16037 2.16840 2.17067 2.17481 2.18540 2.18896 2.19607 2.19681 2.20551 2.21197 2.21223 2.22194 2.22446 2.23079 2.23441 2.23709 2.23992 2.24319 2.24619 2.25240 2.25664 2.26453 2.26581 2.26866 2.27103 2.27756 2.28420 2.29606 2.30088 2.30954 2.31875 2.32181 2.32783 2.32918 2.33801 2.34382 2.35347 2.35572 2.36679 2.37424 2.37848 2.38148 2.38883 2.39324 2.39554 2.40361 2.41108 2.41245 2.41521 2.42440 2.42998 2.43431 2.45147 2.45415 2.45928 2.46418 2.46870 2.48010 2.48478 2.48920 2.49277 2.49974 2.51257 2.51708 2.52115 2.52550 2.53526 2.54958 2.55402 2.56387 2.56461 2.56735 2.57355 2.58428 2.59576 2.60359 2.60478 2.61295 2.62500 2.62814 2.63125 2.64008 2.64892 2.65775 2.66454 2.67022 2.67285 2.67667 2.68593 2.69085 2.70140 2.70287 2.71751 2.72397 2.72834 2.73311 2.74012 2.74498 2.74925 2.75569 2.76373 2.76790 2.76939 2.77475 2.77766 2.78203 2.78302 2.78346 2.78705 2.79048 2.79192 2.79966 2.80157 2.80254 2.80755 2.80898 2.81308 2.81743 2.82819 2.83234 2.83929 2.84527 2.85670 2.85730 2.86659 2.86751 2.87417 2.87882 2.89732 2.90084 2.90480 2.91069 2.91342 2.91509 2.92070 2.92987 2.93401 2.93647 2.93744 2.94642 2.94978 2.95199 2.95468 2.95756 2.96312 2.96773 2.97347 2.97815 2.98064 2.98390 2.99002 2.99225 2.99794 3.00801 3.00946 3.01374 3.02039 3.02071 3.03187 3.03487 3.03777 3.04214 3.04604 3.04919 3.05218 3.05585 3.05741 3.06276 3.06545 3.07103 3.07650 3.08420 3.08575 3.08946 3.09063 3.09286 3.09488 3.10206 3.10598 3.11108 3.11159 3.11384 3.11897 3.12136 3.12361 3.12622 3.13178 3.13273 3.13546 3.13913 3.14129 3.14254 3.14558 3.14804 3.15135 3.15428 3.15786 3.16162 3.16385 3.16643 3.17306 3.17545 3.18057 3.18122 3.18291 3.18617 3.18953 3.19267 3.19506 3.19865 3.20300 3.20826 3.20928 3.21253 3.21494 3.21758 3.22011 3.22197 3.22882 3.23314 3.23628 3.24146 3.24285 3.25183 3.25387 3.25577 3.25829 3.26250 3.26644 3.27100 3.27336 3.27797 3.28073 3.28457 3.28797 3.29112 3.29399 3.29722 3.29837 3.30542 3.30820 3.31135 3.31513 3.31867 3.32419 3.32706 3.33423 3.33455 3.33766 3.34333 3.34458 3.34707 3.35135 3.35329 3.35697 3.35985 3.36523 3.36703 3.36880 3.37353 3.37745 3.38108 3.38434 3.38704 3.39255 3.39970 3.40431 3.40755 3.41203 3.41392 3.41580 3.42077 3.42231 3.42574 3.42700 3.43189 3.43314 3.43957 3.44055 3.44579 3.44994 3.45396 3.45550 3.46011 3.46289 3.46711 3.47078 3.47394 3.47800 3.48091 3.48139 3.48506 3.48702 3.49209 3.49319 3.49363 3.49746 3.49890 3.50100 3.50403 3.51094 3.51435 3.51616 3.51860 3.51970 3.52214 3.52797 3.53309 3.53527 3.53749 3.53979 3.54083 3.54406 3.54702 3.55326 3.55802 3.56196 3.56374 3.56832 3.57033 3.57230 3.57548 3.57722 3.58030 3.58362 3.58746 3.58903 3.59353 3.59761 3.60122 3.60268 3.60832 3.60974 3.61425 3.62026 3.62076 3.62403 3.62992 3.63279 3.63386 3.63849 3.64391 3.64659 3.64955 3.65350 3.65813 3.66772 3.66892 3.67360 3.67747 3.68172 3.68555 3.68998 3.69640 3.69924 3.70611 3.70683 3.71175 3.71561 3.72386 3.72834 3.73124 3.73555 3.73804 3.74269 3.74816 3.75401 3.75914 3.76136 3.76646 3.76838 3.76959 3.77368 3.77404 3.77604 3.77715 3.77799 3.78029 3.78356 3.79153 3.79828 3.80050 3.80424 3.80582 3.81012 3.81235 3.81616 3.82229 3.82790 3.83234 3.83746 3.84194 3.85671 3.86059 3.86319 3.86639 3.87537 3.87721 3.88372 3.88886 3.89229 3.89728 3.89841 3.90355 3.91071 3.91325 3.91884 3.92197 3.92736 3.93275 3.93580 3.94194 3.94245 3.94712 3.95027 3.95343 3.96410 3.96758 3.98156 3.98306 3.99003 3.99348 3.99643 3.99957 4.00641 4.00867 4.01275 4.01682 4.02054 4.02570 4.02865 4.02980 4.03453 4.04216 4.04687 4.05012 4.05851 4.06157 4.06202 4.07122 4.07601 4.07816 4.08164 4.08616 4.09106 4.09508 4.09871 4.10607 4.11142 4.11531 4.11648 4.12583 4.12934 4.13429 4.13824 4.14290 4.14675 4.14911 4.15362 4.15553 4.16137 4.16888 4.17365 4.17657 4.17972 4.18797 4.19248 4.19636 4.20153 4.20416 4.21041 4.21110 4.21441 4.21941 4.22266 4.22591 4.23335 4.23895 4.24094 4.24336 4.25006 4.25727 4.26061 4.26351 4.26584 4.26967 4.27271 4.27621 4.28104 4.28248 4.28825 4.29286 4.29359 4.29864 4.30011 4.30397 4.30779 4.31053 4.31572 4.31750 4.32195 4.32719 4.33624 4.34212 4.34472 4.34852 4.35287 4.35438 4.36189 4.36284 4.36820 4.36899 4.37264 4.37779 4.38006 4.38372 4.38787 4.39231 4.39414 4.40015 4.40892 4.41073 4.41503 4.41867 4.42239 4.42886 4.43321 4.43691 4.43786 4.44361 4.44721 4.45643 4.45855 4.46986 4.47274 4.48095 4.48480 4.49402 4.49662 4.50228 4.50734 4.51644 4.51788 4.52037 4.52326 4.52611 4.52808 4.53269 4.53589 4.53996 4.54396 4.55274 4.56313 4.56908 4.57400 4.58652 4.58991 4.60029 4.60437 4.61230 4.62668 4.63285 4.64802 4.65286 4.65767 4.67543 4.68064 4.68551 4.68815 4.70018 4.71316 4.71378 4.71871 4.72481 4.72934 4.73151 4.73425 4.74815 4.75043 4.75739 4.75918 4.76648 4.76975 4.77207 4.77600 4.78079 4.78882 4.79412 4.80374 4.81443 4.82082 4.82250 4.82540 4.82837 4.83228 4.83697 4.84251 4.85095 4.85272 4.86004 4.86708 4.87400 4.87737 4.88445 4.88940 4.89319 4.90142 4.90531 4.91521 4.92388 4.94265 4.94454 4.95288 4.96181 4.96684 4.98100 4.98708 4.99143 4.99877 5.00981 5.01186 5.01615 5.01891 5.02137 5.03772 5.03961 5.04767 5.04978 5.05427 5.07124 5.07784 5.08092 5.09599 5.10265 5.11959 5.13536 5.14179 5.15300 5.15642 5.16496 5.17834 5.18300 5.18364 5.19911 5.20221 5.20789 5.22094 5.22792 5.23743 5.24012 5.24917 5.25877 5.26628 5.26799 5.27673 5.27946 5.28351 5.28845 5.28916 5.29255 5.30225 5.30365 5.30656 5.31164 5.31594 5.33362 5.34045 5.34585 5.35043 5.35847 5.37866 5.38147 5.38649 5.38735 5.39463 5.40011 5.40971 5.41676 5.42070 5.43174 5.43339 5.44301 5.45273 5.45910 5.46059 5.47079 5.47187 5.48504 5.49981 5.50713 5.51288 5.52335 5.53161 5.54799 5.55677 5.56552 5.58982 5.59366 5.60951 5.61229 5.63025 5.63959 5.64193 5.64564 5.65077 5.65505 5.66609 5.67555 5.68206 5.68867 5.72176 5.73512 5.75044 5.75464 5.76161 5.76608 5.77572 5.77968 5.78682 5.80205 5.80877 5.85118 5.85666 5.86195 5.87902 5.88287 5.90293 5.91736 5.92334 5.93875 5.96324 6.02515 6.03889 6.04734 6.07843 6.08471 6.09496 6.09873 6.10812 6.11762 6.18052 6.18599 6.20298 6.21014 6.22815 6.23791 6.30784 6.32638 6.42809 6.43104 6.53273 6.64116 6.67649 6.68754 6.71969 6.84306 6.90263 6.94149 6.96439 6.99884 7.31497 7.36564 8.17874 12.98300 12.98517 12.98844 12.98907 12.99073 12.99365 12.99452 12.99582 12.99831 13.19588 13.20556 13.23520 13.24708 13.25630 13.26884 13.51031 22.89156 23.04321 23.09882 23.11663 23.15173 23.19674 23.19769 23.20517 23.24182 23.25592 23.25994 23.28588 23.28840 23.33271 23.33623 23.36734 23.38344 23.39166 23.39997 23.43075 23.47836 23.58666 23.72839 23.77343 23.78964 23.87864 23.95266 24.07468 24.09707 24.18057 33.00227 33.08886 33.30474 44.57532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C O N H H H H H H H C C C C H C H C H H H Br C C C C C C H C H C H H H -0.452859 -0.139054 0.188386 0.009238 0.162993 -0.167855 -0.137761 0.340868 -0.157414 -0.157121 0.131318 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6.001774 0 -5.384236 2.47322 6.071663