Gaussian 09 19-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #pb3lyp/gen scrf=(smd,solvent=toluene,read) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 230.0170999999999 0 1 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3432,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5543;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5775;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3503;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1865,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3505131.1.iqtc09.q/Gau-48130.inp" -scrdir="/scratch/3505131.1.iqtc09.q/" mem=8GB nprocshared=16 chk=R-Br_solvent.chk #p b3lyp/gen scrf=(smd,solvent=toluene,read) nosymm empiricaldispersio 1/38=1,40=2/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=32203,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=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 12 16 14 1 12 12 12 1 1 1 1 1 1 79 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 1 0 0 0 1 1 1 1 1 1 3 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 (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= 708 RedAO= T EigKep= 1.18D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 6.61D-07 NBFU= 706 (5D, 7F) 4 8 9 10 11 12 13 19 21 23 24 25 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 5 6 7 15 16 17 18 20 22 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 3 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 2 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 14 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 25 25 25 1.00e+00 60 F Grimme-D3 -0.0250098839 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 0 230.0170999999999 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3432,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5543;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5774;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3504;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1866,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; 0.000000 1.224820 0.000000 1.365566 2.297506 0.000000 2.027655 3.157512 1.012230 0.000000 1.547586 2.396880 2.468838 2.539093 0.000000 2.536623 3.402202 3.040647 2.882747 1.525052 0.000000 2.529349 2.734282 3.764893 3.997902 1.518243 2.534197 0.000000 2.808388 3.847580 2.786747 2.376736 2.193185 1.093010 3.495231 0.000000 3.492309 4.313135 4.043597 3.755871 2.168832 1.093393 2.747215 1.777275 0.000000 2.753361 3.300408 3.380655 3.482110 2.138075 1.098403 2.800230 1.772944 1.777221 0.000000 2.761008 2.737787 3.997649 4.318390 2.173276 3.488330 1.091739 4.340654 3.757238 3.795085 0.000000 2.772943 2.620078 4.086985 4.492087 2.136473 2.784917 1.095263 3.802113 3.089047 2.602961 1.768281 0.000000 3.482183 3.816271 4.598032 4.644009 2.157026 2.761131 1.092946 3.756318 2.522254 3.147519 1.783286 1.779289 0.000000 2.977871 3.976553 3.228994 2.756167 2.102089 2.931541 2.914942 3.085704 3.092138 3.931286 3.074595 3.918732 3.037436 0.000000 2.507036 2.955664 1.412851 2.051178 3.843221 4.348983 5.028032 3.979728 5.388582 4.518895 5.137246 5.224247 5.936328 4.506979 0.000000 3.711802 4.328760 2.399262 2.487523 4.827781 5.151017 6.154553 4.526097 6.119259 5.447902 6.290645 6.458618 6.964326 5.055621 1.404869 0.000000 3.054319 2.917907 2.482960 3.343882 4.577544 5.183334 5.481756 5.000645 6.258818 5.115459 5.474995 5.462574 6.502503 5.547749 1.403641 2.427084 0.000000 4.918885 5.331115 3.687695 3.877337 6.151780 6.473097 7.418262 5.840864 7.465830 6.670353 7.492540 7.647064 8.279255 6.408190 2.427125 1.392104 2.802295 0.000000 3.954847 4.809689 2.597499 2.236784 4.768368 4.959408 6.197164 4.196034 5.815193 5.427285 6.404146 6.630630 6.875000 4.654527 2.160612 1.088303 3.411816 2.153508 0.000000 4.443544 4.270332 3.736757 4.466740 5.956918 6.497305 6.873309 6.211404 7.579168 6.402421 6.825760 6.831917 7.897045 6.798514 2.415709 2.779886 1.396001 2.409036 3.868187 0.000000 2.788887 2.241240 2.735336 3.725015 4.314672 5.025281 4.958691 5.067516 6.079830 4.826368 4.904370 4.793415 6.026801 5.565059 2.155836 3.406429 1.080406 3.882694 4.304057 2.159475 0.000000 5.223362 5.316277 4.218019 4.692218 6.638584 7.063133 7.737263 6.580283 8.118335 7.091324 7.732698 7.816890 8.697880 7.179706 2.807257 2.418897 2.433128 1.397273 3.404700 1.395772 3.413287 0.000000 5.841344 6.349772 4.544254 4.547313 6.965690 7.200571 8.296834 6.462873 8.139761 7.465373 8.391031 8.585814 9.100868 7.010940 3.407183 2.145517 3.888883 1.086632 2.469527 3.398720 4.969271 2.160427 0.000000 5.120558 4.709048 4.619006 5.431278 6.661126 7.243916 7.416528 7.056982 8.329370 7.038447 7.309882 7.260391 8.477758 7.643726 3.395286 3.866682 2.142488 3.396555 4.954979 1.086819 2.473316 2.155090 4.301712 0.000000 6.295340 6.327155 5.304091 5.757124 7.722315 8.130439 8.801412 7.626499 9.187337 8.128325 8.771193 8.854329 9.772951 8.238306 3.893482 3.404256 3.416026 2.160088 4.302922 2.159829 4.309813 1.086229 2.495133 2.489026 0.000000 1.2120783 0.2934149 0.2580174 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= 791 791 791 791 791 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -3092.32784859788 -3092.45089053526 -0.123041937385 -3092.63903038012 -0.188139844856 -3092.28899311801 0.350037262111 -3092.69238654335 -0.403393425343 -3092.72206634790 -0.029679804556 -3092.72260781483 -0.000541466927 -3092.72263943201 -0.000031617180 -3092.72264119991 -0.000001767899 -3092.72264128495 -0.000000085042 -3092.72264129483 -0.000000009877 -3092.72264129653 -0.000000001701 -3092.72264129644 0.000000000086 -3092.72264129669 -0.000000000251 -3092.72264130 14 3.085826871455e+03 -9.485592351205e+03 2.243066606991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1956200 IEndB= 1956200 NGot= 1073741824 MDV= 1072443065 LenX= 1072443065 LenY= 1071802265 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT7769.800S Mon Jan 19 17:35:41 2026 -19.11437 -14.36834 -10.29660 -10.26384 -10.23136 -10.18665 -10.18385 -10.18248 -10.18015 -10.17630 -10.17620 -10.17475 -8.68755 -6.51655 -6.50624 -6.50605 -2.63099 -2.62823 -2.62806 -2.61983 -2.61983 -1.05887 -0.95601 -0.85778 -0.83655 -0.75512 -0.75215 -0.74621 -0.70790 -0.66262 -0.62691 -0.60168 -0.56963 -0.54155 -0.49984 -0.49386 -0.47094 -0.45883 -0.44828 -0.44031 -0.43883 -0.42408 -0.41882 -0.40597 -0.38627 -0.37904 -0.37190 -0.36847 -0.35249 -0.34262 -0.32216 -0.29606 -0.28758 -0.27046 -0.26273 -0.23380 -0.06242 -0.02126 -0.02073 -0.00535 0.01311 0.01903 0.02464 0.02726 0.03240 0.03751 0.04394 0.05245 0.05764 0.06202 0.06616 0.06860 0.07397 0.08794 0.08993 0.09797 0.10410 0.10926 0.11062 0.12061 0.12357 0.12737 0.13371 0.13996 0.14145 0.14618 0.14915 0.15082 0.16091 0.16615 0.16761 0.17036 0.17677 0.18201 0.18828 0.19257 0.19536 0.19650 0.20077 0.20317 0.20917 0.21217 0.21539 0.21911 0.22434 0.22747 0.23103 0.23444 0.23970 0.24251 0.24711 0.24908 0.25600 0.25993 0.26152 0.26322 0.26684 0.26871 0.27422 0.28067 0.28507 0.28691 0.28934 0.29305 0.30086 0.30134 0.30487 0.30896 0.31056 0.31626 0.31739 0.32229 0.32313 0.32531 0.32966 0.33266 0.33611 0.34050 0.34346 0.34780 0.35053 0.35695 0.35962 0.36316 0.36581 0.36913 0.37314 0.37698 0.37850 0.38176 0.38289 0.38346 0.39566 0.40285 0.40705 0.40875 0.41435 0.42166 0.42295 0.42951 0.43339 0.43655 0.44346 0.44663 0.45091 0.46037 0.46279 0.46339 0.47073 0.47188 0.47326 0.47542 0.48228 0.48879 0.49081 0.49659 0.50313 0.50919 0.51155 0.51409 0.51577 0.51841 0.52240 0.53162 0.53403 0.54163 0.54647 0.55036 0.55073 0.56438 0.57046 0.57386 0.57915 0.58308 0.59121 0.59574 0.59938 0.61030 0.61726 0.62111 0.62305 0.63275 0.63627 0.63768 0.64089 0.64371 0.64769 0.65353 0.65806 0.66031 0.66415 0.66865 0.67186 0.67606 0.68171 0.68689 0.68807 0.69138 0.69461 0.69528 0.70059 0.70534 0.70662 0.71023 0.71364 0.71528 0.72723 0.73134 0.73324 0.73484 0.73977 0.74429 0.74811 0.75321 0.75683 0.75879 0.76012 0.77067 0.78332 0.78516 0.78873 0.79983 0.80297 0.80567 0.80748 0.81911 0.82299 0.82636 0.83308 0.83975 0.84596 0.85126 0.86007 0.87216 0.88594 0.89663 0.90848 0.91331 0.91677 0.92271 0.92637 0.93994 0.94579 0.95022 0.96052 0.97067 0.97275 0.98127 0.98783 0.99082 0.99494 1.00178 1.01503 1.02414 1.03597 1.04477 1.06003 1.07542 1.07818 1.08668 1.10398 1.10759 1.11969 1.12328 1.13447 1.13529 1.15280 1.16078 1.16930 1.17665 1.17889 1.19585 1.20763 1.21884 1.22231 1.23041 1.23892 1.24822 1.24917 1.26317 1.27141 1.28586 1.29048 1.29774 1.30083 1.30951 1.31940 1.33456 1.34176 1.35115 1.35689 1.35773 1.36527 1.37735 1.38464 1.39122 1.40666 1.41439 1.42122 1.42581 1.43881 1.44067 1.44738 1.45685 1.45988 1.46342 1.47369 1.48986 1.49686 1.51147 1.52287 1.52700 1.53187 1.53637 1.55014 1.55099 1.55582 1.57268 1.59316 1.59527 1.60349 1.61390 1.61507 1.62371 1.62773 1.65029 1.65134 1.65600 1.66292 1.68019 1.69291 1.70706 1.71616 1.72595 1.73414 1.73825 1.74782 1.75169 1.75971 1.76303 1.77847 1.79051 1.79306 1.80945 1.81161 1.81458 1.82181 1.82409 1.84544 1.86797 1.87467 1.89053 1.89682 1.90856 1.91129 1.92065 1.93441 1.94146 1.95422 1.96543 1.97220 2.01103 2.03102 2.03695 2.04113 2.05153 2.05623 2.07092 2.10465 2.11842 2.12253 2.13009 2.14628 2.16043 2.17793 2.18725 2.19532 2.21312 2.21853 2.22065 2.22707 2.26488 2.29788 2.31801 2.33048 2.33716 2.37210 2.39345 2.39570 2.42067 2.43371 2.45362 2.46651 2.48734 2.50619 2.52653 2.52826 2.55851 2.58212 2.59799 2.61870 2.62524 2.63818 2.67552 2.71197 2.72201 2.73331 2.74340 2.76526 2.77269 2.77989 2.80101 2.80579 2.81328 2.84427 2.84842 2.85287 2.87135 2.87377 2.89379 2.90482 2.90858 2.92052 2.92658 2.95638 2.96590 2.97532 2.99291 2.99903 3.01279 3.01616 3.03011 3.03441 3.04773 3.05003 3.06222 3.07398 3.08100 3.08673 3.09549 3.10224 3.11462 3.11727 3.12835 3.13080 3.14018 3.15443 3.16002 3.16856 3.17686 3.18524 3.20660 3.21805 3.23803 3.24390 3.24716 3.25424 3.25836 3.27161 3.28339 3.29259 3.30062 3.31794 3.33439 3.34552 3.35407 3.35884 3.36371 3.36972 3.38345 3.39541 3.39931 3.41313 3.41599 3.42297 3.44032 3.44291 3.45217 3.45241 3.46757 3.47416 3.47897 3.49128 3.49618 3.49935 3.51667 3.52635 3.54445 3.55245 3.56221 3.57081 3.58323 3.58796 3.58903 3.59850 3.60779 3.61620 3.62196 3.62666 3.63204 3.66135 3.67527 3.68507 3.70238 3.72155 3.74487 3.76121 3.76535 3.76961 3.78205 3.78971 3.79385 3.81322 3.81956 3.83522 3.85153 3.86730 3.87972 3.88700 3.89115 3.90130 3.91642 3.92227 3.94842 3.96465 3.97005 3.97470 3.99734 4.01004 4.01824 4.03230 4.03776 4.04442 4.06932 4.08404 4.09333 4.10068 4.10886 4.12111 4.13069 4.13480 4.15376 4.15715 4.17506 4.19050 4.20544 4.21009 4.21934 4.23515 4.23732 4.24561 4.24870 4.25539 4.26269 4.27651 4.28134 4.28588 4.29256 4.29279 4.30398 4.32317 4.33692 4.35451 4.36824 4.36991 4.38145 4.39327 4.42389 4.43148 4.44118 4.44808 4.46728 4.47350 4.48886 4.53356 4.54969 4.58400 4.59783 4.62685 4.63835 4.64893 4.65832 4.67713 4.68053 4.70538 4.71796 4.73679 4.74294 4.75962 4.77252 4.77603 4.78522 4.79464 4.80428 4.81546 4.82716 4.84163 4.84684 4.86409 4.87782 4.89281 4.89948 4.91560 4.92394 4.96003 4.97604 5.00815 5.01534 5.06900 5.09361 5.10951 5.12057 5.12996 5.14253 5.15899 5.17930 5.23531 5.23712 5.24136 5.25521 5.28288 5.29019 5.29630 5.32843 5.33836 5.36410 5.37466 5.37703 5.41528 5.42143 5.43350 5.45558 5.45694 5.49338 5.51089 5.54876 5.55421 5.57233 5.58767 5.60709 5.61936 5.65218 5.68674 5.69956 5.71330 5.72178 5.73405 5.74853 5.79613 5.81398 5.83251 5.86314 5.92387 6.02617 6.08541 6.18851 6.21661 6.25276 6.38446 6.52309 6.60481 6.63212 6.79756 6.85124 6.93003 6.94315 7.25752 7.31294 8.09902 22.88401 23.10164 23.19734 23.23695 23.29592 23.35810 23.62679 23.75585 23.88135 24.07844 33.23898 44.37901 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 C O N H C C C H H H H H H Br C C C C H C H C H H H 0.325311 -0.675688 0.055180 0.022744 1.084493 -0.789371 -0.861403 0.168965 0.180943 0.220689 0.164609 0.173010 0.214307 -0.344079 0.292268 -0.249382 -0.075380 -0.122487 0.035979 -0.155739 0.182095 -0.187961 0.111069 0.098910 0.130918 0.00000 1.5016 1.7292 1.5985 2.7929 -81.3470 -89.4319 -96.1202 -4.2491 -1.7923 2.5305 7.6193 -0.4655 -7.1538 -4.2491 -1.7923 2.5305 -243.2397 98.0387 117.6924 -78.9328 33.6936 26.0103 -104.9733 45.5476 55.1914 -4.5376 -2523.4042 -2328.3571 -697.9040 815.4166 -53.4315 817.3023 200.4307 -10.6020 247.0711 -800.2092 -620.2770 -559.4764 78.1749 21.8116 342.7243 GINC-G4NODER13 ROOT 19-Jan-2026 0 Title Card Required 0 1 Version=ES64L-G09RevD.01 HF=-3092.7226413 RMSD=4.391e-09 Dipole=0.5907746,0.6803374,0.628882 Quadrupole=5.664775,-0.346094,-5.3186809,-3.1591357,-1.3325535,1.8813562 PG=C01 [X(C10H12Br1N1O1)] 0 -0.008022 -0.389481 -0.138484 0 -0.722523 -1.34315 0.14469 0 1.353155 -0.435492 -0.237736 0 1.807594 0.411806 -0.55425 0 -0.646615 1.010971 -0.299589 0 -0.206803 1.951812 0.817178 0 -2.156537 0.914062 -0.425306 0 0.877614 2.082574 0.857326 0 -0.675321 2.933268 0.704294 0 -0.532457 1.520958 1.773632 0 -2.452106 0.258985 -1.247137 0 -2.557683 0.492325 0.502498 0 -2.5894 1.906036 -0.577448 0 0.036863 1.848546 -2.102393 0 2.217064 -1.543509 -0.089052 0 3.573112 -1.332797 -0.389705 0 1.793023 -2.80736 0.350353 0 4.494112 -2.367656 -0.25267 0 3.90185 -0.353472 -0.732132 0 2.729486 -3.834391 0.480977 0 0.750494 -2.975672 0.578565 0 4.077692 -3.627694 0.184674 0 5.538879 -2.186552 -0.490225 0 2.391857 -4.809939 0.820812 0 4.795022 -4.436389 0.291183 Gaussian 09 19-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=toluene,read) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 230.0170999999999 -1 2 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3432,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5543;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5775;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3503;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1865,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; mem=8GB nprocshared=16 chk=R-Br_solvent.chk #p b3lyp/gen scrf=(smd,solvent=toluene,read) nosymm empiricaldispersio 1/38=1,40=2/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=32203,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=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 12 16 14 1 12 12 12 1 1 1 1 1 1 79 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 1 0 0 0 1 1 1 1 1 1 3 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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) (5D, 7F) 4 8 9 10 11 12 13 19 21 23 24 25 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 5 6 7 15 16 17 18 20 22 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 3 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 2 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 14 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 25 25 25 1.00e+00 60 F Grimme-D3 -0.0250098839 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 0 230.0170999999999 AuxInfo=1/0/N:6,7,22,18,20,16,17,15,1,5,14,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:25nC3O1NHCCCHHHHHHBrC3C3C3C3HC3HC3HHH/rB:s1;s1;s3;s1;s5;s5;s6;s6;s6;s7;s7;s7;s5;s3;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;/rC:-.008,-.3895,-.1385;-.7225,-1.3432,.1447;1.3532,-.4355,-.2377;1.8076,.4118,-.5543;-.6466,1.011,-.2996;-.2068,1.9518,.8172;-2.1565,.9141,-.4253;.8776,2.0826,.8573;-.6753,2.9333,.7043;-.5325,1.521,1.7736;-2.4521,.259,-1.2471;-2.5577,.4923,.5025;-2.5894,1.906,-.5774;.0369,1.8485,-2.1024;2.2171,-1.5435,-.0891;3.5731,-1.3328,-.3897;1.793,-2.8074,.3504;4.4941,-2.3677,-.2527;3.9019,-.3535,-.7321;2.7295,-3.8344,.481;.7505,-2.9757,.5786;4.0777,-3.6277,.1847;5.5389,-2.1866,-.4902;2.3919,-4.8099,.8208;4.795,-4.4364,.2912; 0.000000 1.224820 0.000000 1.365566 2.297506 0.000000 2.027655 3.157512 1.012230 0.000000 1.547586 2.396880 2.468838 2.539093 0.000000 2.536623 3.402202 3.040647 2.882747 1.525052 0.000000 2.529349 2.734282 3.764893 3.997902 1.518243 2.534197 0.000000 2.808388 3.847580 2.786747 2.376736 2.193185 1.093010 3.495231 0.000000 3.492309 4.313135 4.043597 3.755871 2.168832 1.093393 2.747215 1.777275 0.000000 2.753361 3.300408 3.380655 3.482110 2.138075 1.098403 2.800230 1.772944 1.777221 0.000000 2.761008 2.737787 3.997649 4.318390 2.173276 3.488330 1.091739 4.340654 3.757238 3.795085 0.000000 2.772943 2.620078 4.086985 4.492087 2.136473 2.784917 1.095263 3.802113 3.089047 2.602961 1.768281 0.000000 3.482183 3.816271 4.598032 4.644009 2.157026 2.761131 1.092946 3.756318 2.522254 3.147519 1.783286 1.779289 0.000000 2.977871 3.976553 3.228994 2.756167 2.102089 2.931541 2.914942 3.085704 3.092138 3.931286 3.074595 3.918732 3.037436 0.000000 2.507036 2.955664 1.412851 2.051178 3.843221 4.348983 5.028032 3.979728 5.388582 4.518895 5.137246 5.224247 5.936328 4.506979 0.000000 3.711802 4.328760 2.399262 2.487523 4.827781 5.151017 6.154553 4.526097 6.119259 5.447902 6.290645 6.458618 6.964326 5.055621 1.404869 0.000000 3.054319 2.917907 2.482960 3.343882 4.577544 5.183334 5.481756 5.000645 6.258818 5.115459 5.474995 5.462574 6.502503 5.547749 1.403641 2.427084 0.000000 4.918885 5.331115 3.687695 3.877337 6.151780 6.473097 7.418262 5.840864 7.465830 6.670353 7.492540 7.647064 8.279255 6.408190 2.427125 1.392104 2.802295 0.000000 3.954847 4.809689 2.597499 2.236784 4.768368 4.959408 6.197164 4.196034 5.815193 5.427285 6.404146 6.630630 6.875000 4.654527 2.160612 1.088303 3.411816 2.153508 0.000000 4.443544 4.270332 3.736757 4.466740 5.956918 6.497305 6.873309 6.211404 7.579168 6.402421 6.825760 6.831917 7.897045 6.798514 2.415709 2.779886 1.396001 2.409036 3.868187 0.000000 2.788887 2.241240 2.735336 3.725015 4.314672 5.025281 4.958691 5.067516 6.079830 4.826368 4.904370 4.793415 6.026801 5.565059 2.155836 3.406429 1.080406 3.882694 4.304057 2.159475 0.000000 5.223362 5.316277 4.218019 4.692218 6.638584 7.063133 7.737263 6.580283 8.118335 7.091324 7.732698 7.816890 8.697880 7.179706 2.807257 2.418897 2.433128 1.397273 3.404700 1.395772 3.413287 0.000000 5.841344 6.349772 4.544254 4.547313 6.965690 7.200571 8.296834 6.462873 8.139761 7.465373 8.391031 8.585814 9.100868 7.010940 3.407183 2.145517 3.888883 1.086632 2.469527 3.398720 4.969271 2.160427 0.000000 5.120558 4.709048 4.619006 5.431278 6.661126 7.243916 7.416528 7.056982 8.329370 7.038447 7.309882 7.260391 8.477758 7.643726 3.395286 3.866682 2.142488 3.396555 4.954979 1.086819 2.473316 2.155090 4.301712 0.000000 6.295340 6.327155 5.304091 5.757124 7.722315 8.130439 8.801412 7.626499 9.187337 8.128325 8.771193 8.854329 9.772951 8.238306 3.893482 3.404256 3.416026 2.160088 4.302922 2.159829 4.309813 1.086229 2.495133 2.489026 0.000000 1.2120783 0.2934149 0.2580174 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= 708 RedAO= T EigKep= 1.18D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 6.61D-07 NBFU= 706 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= 791 791 791 791 791 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -3092.29449998797 -3092.45408675694 -0.159586768967 -3092.68503882550 -0.230952068559 -3092.75016216497 -0.065123339472 -3092.75977110098 -0.009608936009 -3092.76056281434 -0.000791713356 -3092.76072225791 -0.000159443574 -3092.76076331114 -0.000041053228 -3092.76077402510 -0.000010713959 -3092.76077626064 -0.000002235547 -3092.76077656480 -0.000000304160 -3092.76077664030 -0.000000075496 -3092.76077665737 -0.000000017068 -3092.76077666115 -0.000000003781 -3092.76077666190 -0.000000000745 -3092.76077666241 -0.000000000511 -3092.76077666239 0.000000000018 -3092.76077666238 0.000000000004 -3092.76077666246 -0.000000000073 -3092.76077666246 0.000000000001 -3092.76077666 20 0.7534 3.086262119363e+03 -9.505316666051e+03 2.262317538563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1956200 IEndB= 1956200 NGot= 1073741824 MDV= 1072443065 LenX= 1072443065 LenY= 1071802265 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 0.7534 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 C O N H C C C H H H H H H Br C C C C H C H C H H H 13 17 14 1 13 13 13 1 1 1 1 1 1 79 13 13 13 13 1 13 1 13 1 1 1 -0.00107 0.01739 -0.01031 0.00023 0.17571 -0.00343 -0.00816 0.00064 0.00321 0.00549 0.00073 0.00357 0.00055 0.78399 0.00174 0.00068 0.00010 -0.00294 -0.00044 -0.00210 -0.00028 0.00412 0.00010 -0.00003 -0.00100 -1.20563 -10.53914 -3.33200 1.04916 197.53723 -3.85571 -9.16861 2.87392 14.34564 24.52914 3.25436 15.96362 2.44905 881.00463 1.95817 0.75991 0.11131 -3.30836 -1.98794 -2.36171 -1.25800 4.62727 0.44483 -0.12765 -4.45744 -0.43020 -3.76063 -1.18894 0.37437 70.48619 -1.37581 -3.27159 1.02549 5.11888 8.75261 1.16124 5.69622 0.87388 314.36435 0.69872 0.27116 0.03972 -1.18050 -0.70935 -0.84272 -0.44889 1.65112 0.15873 -0.04555 -1.59052 -0.40216 -3.51548 -1.11144 0.34996 65.89133 -1.28613 -3.05832 0.95864 4.78519 8.18204 1.08554 5.32489 0.81692 293.87151 0.65317 0.25348 0.03713 -1.10355 -0.66311 -0.78778 -0.41962 1.54349 0.14838 -0.04258 -1.48684 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 -0.116433 -0.246210 0.017600 0.007334 -0.146347 -0.005613 0.012951 -0.001648 -0.004249 -0.005295 0.006013 0.008462 0.006041 -0.673538 -0.020629 -0.014430 -0.009842 0.003779 -0.000314 0.000670 0.001101 -0.033756 0.000726 -0.000307 -0.000860 -0.074172 -0.105273 0.011763 -0.003457 -0.086089 -0.000613 -0.005993 0.000711 0.003837 -0.000956 -0.003359 -0.004197 -0.002892 -0.206503 -0.018916 -0.014249 -0.007924 0.005102 0.001033 -0.000416 0.001232 -0.028293 0.000263 0.001203 0.000657 0.190605 0.351482 -0.029362 -0.003877 0.232436 0.006225 -0.006958 0.000937 0.000412 0.006251 -0.002654 -0.004265 -0.003149 0.880041 0.039544 0.028679 0.017765 -0.008882 -0.000718 -0.000254 -0.002333 0.062050 -0.000989 -0.000897 0.000203 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 0.001134 0.011162 -0.004866 -0.003014 0.089595 0.000446 -0.002647 0.004425 0.000155 -0.000149 0.002735 -0.000046 -0.004000 0.394979 0.000643 0.001013 0.000123 -0.001464 0.000570 -0.001252 -0.002585 0.003415 -0.000592 -0.000454 -0.004836 0.004624 0.008394 0.001730 0.000080 -0.174859 0.000006 0.002574 0.004470 -0.001233 -0.000086 0.003769 -0.003251 -0.000544 -0.618888 0.011258 0.007291 0.008686 -0.002032 -0.000068 -0.000373 -0.000178 0.017296 -0.000109 0.000013 0.001654 0.096556 0.298995 -0.003399 -0.002166 -0.224309 0.003815 -0.001332 0.003232 0.005108 0.005588 -0.000751 -0.000678 -0.001004 -1.120749 0.019188 0.012360 0.008134 -0.004135 -0.000794 0.001042 -0.001183 0.028878 -0.000381 -0.000622 0.000835 0.9994 0.0267 -0.0234 -0.0326 0.9504 -0.3093 0.014 0.3098 0.9507 -0.1165 -0.1056 0.2221 -15.635 -14.175 29.809 -5.579 -5.058 10.637 -5.215 -4.728 9.943 1 C 13 -0.5141 0.7726 -0.3726 0.8575 0.4545 -0.2409 0.0167 0.4433 0.8962 -0.2569 -0.2427 0.4996 18.589 17.558 -36.147 6.633 6.265 -12.898 6.201 5.857 -12.057 2 O 17 -0.0284 0.0784 0.9965 0.5051 0.8614 -0.0534 0.8626 -0.5019 0.0641 -0.0297 0.0091 0.0206 -1.145 0.352 0.793 -0.408 0.126 0.283 -0.382 0.117 0.264 3 N 14 0.1565 0.7186 0.6776 -0.2146 -0.6449 0.7335 0.9641 -0.2602 0.0533 -0.0062 -0.002 0.0082 -3.284 -1.065 4.35 -1.172 -0.38 1.552 -1.096 -0.355 1.451 4 H 1 0.9432 -0.1106 0.3132 -0.0428 0.8946 0.4448 -0.3294 -0.4329 0.8391 -0.2149 -0.2019 0.4168 -28.84 -27.093 55.933 -10.291 -9.667 19.958 -9.62 -9.037 18.657 5 C 13 0.9927 -0.1152 0.0364 0.12 0.9056 -0.4069 0.0139 0.4083 0.9128 -0.0057 -0.0023 0.0079 -0.76 -0.304 1.064 -0.271 -0.109 0.38 -0.254 -0.102 0.355 6 C 13 -0.0362 0.5354 0.8438 0.1894 0.8328 -0.5202 0.9812 -0.141 0.1315 -0.0079 -0.0058 0.0137 -1.062 -0.773 1.835 -0.379 -0.276 0.655 -0.354 -0.258 0.612 7 C 13 0.8404 -0.3905 -0.3757 0.0146 0.7094 -0.7047 0.5417 0.5868 0.6019 -0.0057 -0.0024 0.0081 -3.043 -1.285 4.328 -1.086 -0.459 1.544 -1.015 -0.429 1.444 8 H 1 0.8423 -0.2813 0.4597 -0.5365 -0.5182 0.666 -0.0509 0.8077 0.5875 -0.005 -0.0026 0.0075 -2.654 -1.37 4.024 -0.947 -0.489 1.436 -0.885 -0.457 1.342 9 H 1 0.9976 0.0655 -0.0243 -0.0691 0.8756 -0.4781 -0.01 0.4786 0.878 -0.0053 -0.004 0.0093 -2.829 -2.132 4.961 -1.01 -0.761 1.77 -0.944 -0.711 1.655 10 H 1 -0.3676 0.6701 0.6449 0.0804 0.7137 -0.6958 0.9265 0.2039 0.3163 -0.0056 -0.0023 0.0079 -2.979 -1.237 4.216 -1.063 -0.441 1.504 -0.994 -0.413 1.406 11 H 1 0.2013 0.482 0.8527 -0.1202 0.8761 -0.4668 0.9721 0.0085 -0.2343 -0.0054 -0.0038 0.0092 -2.889 -2.043 4.933 -1.031 -0.729 1.76 -0.964 -0.682 1.645 12 H 1 0.3138 0.8039 0.5052 -0.1685 -0.4765 0.8629 0.9344 -0.3559 -0.0141 -0.0051 -0.0025 0.0076 -2.713 -1.327 4.04 -0.968 -0.474 1.442 -0.905 -0.443 1.348 13 H 1 -0.2816 0.8541 0.4373 0.9164 0.1042 0.3865 -0.2845 -0.5095 0.812 -0.9105 -0.8896 1.8001 -122.134 -119.333 241.466 -43.58 -42.581 86.161 -40.739 -39.805 80.544 14 Br 79 0.5415 0.7778 -0.3191 0.8253 -0.5641 0.0254 0.1602 0.2771 0.9474 -0.0263 -0.0207 0.0471 -3.534 -2.781 6.315 -1.261 -0.992 2.253 -1.179 -0.927 2.106 15 C 13 0.3527 0.8893 -0.2912 0.9233 -0.3813 -0.046 0.1519 0.2527 0.9556 -0.0179 -0.0152 0.0331 -2.401 -2.041 4.443 -0.857 -0.728 1.585 -0.801 -0.681 1.482 16 C 13 0.801 0.4867 -0.3486 -0.5425 0.8364 -0.0788 0.2532 0.2522 0.9339 -0.0135 -0.0088 0.0223 -1.818 -1.177 2.995 -0.649 -0.42 1.069 -0.606 -0.393 0.999 17 C 13 0.1637 0.2686 0.9492 0.9268 0.2877 -0.2413 -0.3379 0.9193 -0.2019 -0.0104 0.0039 0.0065 -1.396 0.517 0.879 -0.498 0.185 0.314 -0.466 0.172 0.293 18 C 13 -0.2247 0.399 0.889 0.9294 -0.1865 0.3186 0.2929 0.8978 -0.3289 -0.0011 -5.0E-4 0.0015 -0.564 -0.241 0.805 -0.201 -0.086 0.287 -0.188 -0.08 0.269 19 H 1 0.3483 0.7906 -0.5037 0.6069 0.2193 0.7639 0.7144 -0.5718 -0.4034 -0.0016 -3.0E-4 0.0019 -0.219 -0.034 0.253 -0.078 -0.012 0.09 -0.073 -0.011 0.084 20 C 13 0.3062 0.4261 0.8513 0.6689 0.54 -0.5109 -0.6774 0.7259 -0.1197 -0.003 -9.0E-4 0.0038 -1.595 -0.454 2.049 -0.569 -0.162 0.731 -0.532 -0.151 0.683 21 H 1 0.6866 0.6586 -0.308 0.7088 -0.7006 0.082 0.1618 0.2747 0.9478 -0.0382 -0.0351 0.0734 -5.131 -4.714 9.846 -1.831 -1.682 3.513 -1.712 -1.572 3.284 22 C 13 0.1561 0.3202 0.9344 0.5597 0.7508 -0.3508 0.8139 -0.5777 0.062 -0.0011 0.0 0.0011 -0.607 0.0 0.607 -0.217 0.0 0.217 -0.202 0.0 0.202 23 H 1 0.1518 0.2874 0.9457 0.9588 0.1895 -0.2115 -0.24 0.9389 -0.2468 -0.0011 -4.0E-4 0.0015 -0.578 -0.213 0.791 -0.206 -0.076 0.282 -0.193 -0.071 0.264 24 H 1 PT15415.300S Mon Jan 19 17:51:47 2026 -19.00891 -14.28102 -10.18032 -10.16263 -10.12635 -10.12633 -10.12294 -10.12070 -10.11515 -10.11221 -10.10406 -10.09250 -8.56687 -6.39398 -6.38653 -6.38641 -2.50881 -2.50672 -2.50661 -2.50089 -2.50089 -0.95971 -0.87015 -0.79252 -0.73869 -0.69421 -0.68584 -0.64068 -0.62345 -0.58298 -0.56129 -0.52614 -0.48946 -0.47247 -0.43341 -0.40737 -0.38989 -0.38497 -0.37888 -0.37057 -0.36311 -0.35025 -0.33713 -0.32629 -0.31255 -0.30808 -0.29436 -0.29387 -0.28539 -0.24989 -0.24492 -0.20693 -0.19446 -0.18370 -0.17287 -0.16379 -0.01537 0.03550 0.03864 0.04627 0.05544 0.06400 0.06925 0.07706 0.08052 0.08995 0.09573 0.09712 0.10284 0.11050 0.11918 0.11995 0.12807 0.13801 0.14080 0.15015 0.15602 0.15741 0.16052 0.16974 0.17547 0.17731 0.18115 0.18935 0.19677 0.20178 0.20668 0.21103 0.21733 0.21975 0.22072 0.22860 0.23088 0.23833 0.24283 0.24538 0.24902 0.25122 0.25507 0.25575 0.26081 0.26568 0.26967 0.27136 0.27858 0.28173 0.28501 0.28858 0.29276 0.29861 0.29938 0.30139 0.31032 0.31096 0.31498 0.31742 0.32187 0.32845 0.33059 0.33450 0.34160 0.34320 0.34494 0.35246 0.35550 0.35597 0.35920 0.36418 0.36726 0.36999 0.37347 0.37599 0.37812 0.37929 0.38443 0.38710 0.38805 0.39193 0.39504 0.40184 0.40332 0.40882 0.41394 0.41684 0.42029 0.42233 0.42691 0.43212 0.43531 0.43572 0.44284 0.44643 0.45430 0.46063 0.46452 0.46592 0.47361 0.47771 0.47902 0.48620 0.49135 0.49379 0.49731 0.50563 0.51017 0.51226 0.51645 0.52057 0.52523 0.52719 0.53334 0.53649 0.53945 0.53994 0.54510 0.55842 0.56218 0.56875 0.57137 0.57278 0.57432 0.57537 0.57946 0.58565 0.59279 0.60139 0.60486 0.60902 0.61312 0.62392 0.62567 0.63473 0.63704 0.64271 0.65154 0.65608 0.65919 0.66787 0.67522 0.67970 0.68254 0.69322 0.69462 0.69700 0.69836 0.70294 0.70776 0.71015 0.71585 0.72117 0.72466 0.72670 0.73069 0.73550 0.73897 0.74295 0.74614 0.74944 0.75271 0.75799 0.76308 0.76570 0.76695 0.77004 0.77259 0.77793 0.78280 0.78777 0.79252 0.79472 0.79770 0.80447 0.80488 0.81491 0.81645 0.82133 0.82926 0.83454 0.83903 0.84676 0.85323 0.86292 0.86537 0.86714 0.87003 0.88226 0.88825 0.89182 0.89993 0.90161 0.91390 0.92227 0.92631 0.93223 0.95153 0.96216 0.97215 0.97559 0.97993 0.98213 0.98750 1.00726 1.01113 1.01254 1.02141 1.03167 1.03821 1.04840 1.04920 1.05324 1.06379 1.07346 1.08291 1.08646 1.10508 1.11116 1.12328 1.14518 1.14982 1.16052 1.16322 1.17619 1.18778 1.19485 1.20400 1.20855 1.22292 1.22793 1.23835 1.24643 1.24763 1.26443 1.26924 1.28244 1.29507 1.29972 1.30670 1.31638 1.31859 1.32859 1.34119 1.35132 1.35635 1.36122 1.36936 1.37596 1.38455 1.40948 1.41178 1.41858 1.42522 1.43317 1.44122 1.45028 1.45667 1.46245 1.47673 1.48361 1.48967 1.49146 1.50665 1.51042 1.51725 1.52605 1.52922 1.53732 1.54810 1.56362 1.57440 1.58266 1.58648 1.59679 1.60176 1.60475 1.61774 1.62235 1.63561 1.64422 1.66550 1.67119 1.67704 1.68329 1.69410 1.70120 1.71290 1.71965 1.72570 1.73344 1.74154 1.75672 1.77486 1.78226 1.79063 1.79451 1.79780 1.80899 1.81668 1.82292 1.83449 1.84263 1.84766 1.85866 1.86069 1.86868 1.88176 1.88313 1.89518 1.90873 1.91834 1.93432 1.95244 1.96310 1.97349 1.97629 1.98500 1.99611 2.00886 2.02391 2.02942 2.03776 2.05805 2.09023 2.09663 2.10797 2.12402 2.12898 2.14573 2.15594 2.17001 2.18595 2.20132 2.22085 2.23359 2.24316 2.25279 2.26741 2.27295 2.27905 2.28307 2.29879 2.31135 2.34969 2.38027 2.39056 2.41117 2.41800 2.43474 2.45504 2.45982 2.49704 2.49933 2.52239 2.54922 2.55884 2.58581 2.60324 2.60912 2.62832 2.66294 2.67259 2.70486 2.71098 2.72090 2.75648 2.77128 2.78334 2.79386 2.81905 2.83312 2.84750 2.85842 2.87225 2.87767 2.88513 2.91852 2.92788 2.93321 2.94423 2.94880 2.95589 2.96747 2.98397 2.99091 3.00408 3.03202 3.03668 3.05095 3.06934 3.07621 3.07722 3.09014 3.09645 3.10704 3.11019 3.12223 3.14445 3.14851 3.15001 3.16153 3.16875 3.17685 3.18163 3.19349 3.19864 3.20265 3.21192 3.22401 3.23046 3.23463 3.25537 3.25976 3.28121 3.28971 3.30065 3.31128 3.31494 3.32637 3.33266 3.34714 3.35047 3.36932 3.37960 3.39466 3.40710 3.41402 3.42150 3.42594 3.43548 3.44488 3.45775 3.46141 3.47409 3.47906 3.48752 3.49942 3.50056 3.51985 3.52264 3.52575 3.53967 3.54770 3.55088 3.56988 3.57301 3.57685 3.58572 3.59916 3.61890 3.62585 3.63934 3.64058 3.65113 3.66100 3.66442 3.67506 3.68439 3.69302 3.69669 3.70631 3.70963 3.74239 3.74404 3.76561 3.77721 3.78442 3.81272 3.81912 3.82417 3.84187 3.86086 3.86454 3.87074 3.88841 3.89054 3.89751 3.91755 3.93681 3.94366 3.96327 3.97496 3.97845 3.98696 3.99404 4.01770 4.02045 4.03644 4.05663 4.06307 4.08250 4.09021 4.09292 4.10949 4.12389 4.14598 4.16329 4.16596 4.17358 4.18043 4.19869 4.20030 4.21126 4.22100 4.22950 4.25292 4.26332 4.27981 4.28675 4.28982 4.30142 4.31061 4.32087 4.32261 4.32482 4.33990 4.34360 4.34841 4.35600 4.36344 4.37279 4.37654 4.39847 4.41167 4.41772 4.43291 4.43553 4.45187 4.47725 4.50541 4.51659 4.52400 4.52813 4.54349 4.54483 4.56474 4.60453 4.62874 4.64420 4.67354 4.70487 4.70932 4.72173 4.72952 4.75188 4.75274 4.78034 4.79183 4.80270 4.81687 4.83328 4.83651 4.84781 4.85808 4.86241 4.86851 4.87848 4.89982 4.91433 4.93099 4.94113 4.96460 4.97091 4.97542 4.99590 5.00848 5.04243 5.05016 5.06577 5.08589 5.13243 5.16198 5.18976 5.20206 5.21507 5.22484 5.24107 5.25550 5.29655 5.30575 5.31339 5.33059 5.35867 5.37367 5.37982 5.39737 5.41675 5.43211 5.44671 5.45132 5.48192 5.49384 5.50461 5.51789 5.53192 5.56955 5.59067 5.61448 5.63380 5.65734 5.66739 5.68797 5.69810 5.72118 5.75224 5.77551 5.78999 5.79501 5.80525 5.83788 5.87279 5.89080 5.90131 5.93406 5.99594 6.10980 6.15219 6.27279 6.30627 6.31775 6.46949 6.61683 6.69995 6.71144 6.88763 6.93895 7.02192 7.03103 7.35511 7.41000 8.21390 23.01742 23.16349 23.26023 23.29626 23.35901 23.41983 23.73762 23.83847 23.96549 24.13954 33.32605 44.48312 -482.72928 -62.37613 -56.19114 -56.18949 -56.18944 -19.00589 -14.28140 -10.17790 -10.16205 -10.12650 -10.12298 -10.12031 -10.11986 -10.11425 -10.11195 -10.10436 -10.09271 -8.56577 -6.39205 -6.38578 -6.38567 -2.50719 -2.50550 -2.50539 -2.50023 -2.50022 -0.95456 -0.86858 -0.79151 -0.73122 -0.69346 -0.68432 -0.63358 -0.62255 -0.57948 -0.56063 -0.52225 -0.48700 -0.47116 -0.43232 -0.40254 -0.38859 -0.38096 -0.37401 -0.36975 -0.36009 -0.34706 -0.33495 -0.32513 -0.31173 -0.30211 -0.29369 -0.29141 -0.28321 -0.24124 -0.22948 -0.20487 -0.19045 -0.17979 -0.16735 -0.15967 0.03546 0.03842 0.04469 0.05304 0.06025 0.06633 0.07450 0.07682 0.07993 0.08984 0.09627 0.10182 0.10336 0.11185 0.12122 0.12438 0.13219 0.13809 0.14398 0.15040 0.15606 0.15791 0.16085 0.17104 0.17594 0.17790 0.18106 0.19017 0.19784 0.20266 0.20762 0.21227 0.21874 0.21981 0.22216 0.22918 0.23185 0.23998 0.24428 0.24850 0.24963 0.25264 0.25597 0.25825 0.26120 0.26806 0.27013 0.27320 0.27928 0.28281 0.28567 0.28905 0.29451 0.29951 0.30072 0.30151 0.31102 0.31126 0.31561 0.31791 0.32226 0.33021 0.33111 0.33541 0.34198 0.34353 0.34548 0.35337 0.35643 0.35663 0.35994 0.36492 0.36767 0.37007 0.37385 0.37641 0.37870 0.37954 0.38528 0.38774 0.38905 0.39244 0.39516 0.40218 0.40408 0.40919 0.41445 0.41722 0.42144 0.42275 0.42747 0.43265 0.43589 0.43644 0.44405 0.44701 0.45480 0.46116 0.46552 0.46668 0.47453 0.47854 0.47968 0.48689 0.49242 0.49429 0.49865 0.50597 0.51096 0.51257 0.51703 0.52140 0.52589 0.52745 0.53440 0.53710 0.53971 0.54097 0.54589 0.55944 0.56247 0.56921 0.57312 0.57321 0.57527 0.57642 0.57994 0.58608 0.59367 0.60170 0.60618 0.61020 0.61665 0.62433 0.62720 0.63525 0.63869 0.64440 0.65223 0.65687 0.66148 0.66919 0.67579 0.68079 0.68296 0.69393 0.69536 0.69764 0.69920 0.70453 0.70868 0.71150 0.71707 0.72191 0.72565 0.72736 0.73182 0.73587 0.73967 0.74347 0.74656 0.75000 0.75328 0.75875 0.76360 0.76671 0.76721 0.77067 0.77327 0.77908 0.78393 0.78884 0.79321 0.79529 0.79849 0.80486 0.80548 0.81577 0.81733 0.82229 0.83047 0.83514 0.83932 0.84717 0.85360 0.86342 0.86613 0.86805 0.87130 0.88284 0.88946 0.89243 0.90076 0.90209 0.91547 0.92396 0.92753 0.93300 0.95284 0.96376 0.97278 0.97671 0.98126 0.98280 0.98873 1.00814 1.01177 1.01374 1.02178 1.03220 1.03925 1.04899 1.05139 1.05456 1.06476 1.07599 1.08393 1.08742 1.10644 1.11263 1.12452 1.14642 1.15110 1.16181 1.16683 1.17700 1.18876 1.19591 1.20530 1.21066 1.22388 1.22900 1.23922 1.24773 1.24869 1.26566 1.26994 1.28361 1.29654 1.30153 1.30790 1.31764 1.32068 1.32943 1.34280 1.35257 1.35695 1.36203 1.37038 1.37757 1.38553 1.41119 1.41295 1.42006 1.42696 1.43457 1.44362 1.45148 1.45843 1.46418 1.47798 1.48540 1.49119 1.49269 1.50832 1.51260 1.51789 1.52778 1.53354 1.53963 1.54987 1.56545 1.57676 1.58454 1.58788 1.59804 1.60415 1.60671 1.61960 1.62402 1.63788 1.64650 1.66724 1.67310 1.67872 1.68500 1.69697 1.70332 1.71506 1.72137 1.72776 1.73557 1.74452 1.75844 1.77782 1.78404 1.79168 1.79685 1.79920 1.81009 1.81891 1.82509 1.83586 1.84521 1.85053 1.85994 1.86207 1.86953 1.88327 1.88492 1.89704 1.91062 1.91979 1.93522 1.95488 1.96444 1.97533 1.97852 1.98744 1.99797 2.01205 2.02587 2.03402 2.03918 2.06334 2.09262 2.09859 2.10989 2.12731 2.13086 2.14888 2.15857 2.17135 2.18766 2.20535 2.22548 2.23697 2.24623 2.25450 2.27005 2.27629 2.28104 2.28562 2.30141 2.31664 2.35361 2.38231 2.39245 2.41395 2.42222 2.43575 2.45573 2.46106 2.49846 2.50122 2.52446 2.55183 2.56064 2.58742 2.60509 2.61254 2.63050 2.66509 2.67566 2.70846 2.71336 2.72412 2.75955 2.77245 2.78445 2.79488 2.82088 2.83543 2.84920 2.86127 2.87306 2.87946 2.88793 2.92062 2.93046 2.93522 2.94533 2.95049 2.95689 2.96815 2.98487 2.99460 3.00592 3.03416 3.03860 3.05274 3.07039 3.07806 3.07905 3.09147 3.09813 3.10897 3.11125 3.12423 3.14745 3.15050 3.15340 3.16361 3.17035 3.17859 3.18265 3.19619 3.20118 3.20529 3.21339 3.22531 3.23283 3.23571 3.25765 3.26251 3.28322 3.29204 3.30216 3.31301 3.31676 3.32798 3.33440 3.34980 3.35174 3.37238 3.38160 3.39680 3.40835 3.41605 3.42489 3.42826 3.43779 3.44791 3.46064 3.46446 3.47502 3.48069 3.48977 3.50067 3.50365 3.52188 3.52475 3.52815 3.54127 3.54965 3.55306 3.57270 3.57574 3.58026 3.58801 3.60094 3.62126 3.62690 3.64128 3.64304 3.65222 3.66307 3.66631 3.67622 3.68711 3.69546 3.69949 3.70818 3.71259 3.74329 3.74844 3.76937 3.77872 3.78557 3.81389 3.81986 3.82526 3.84394 3.86218 3.86701 3.87439 3.89139 3.89285 3.89877 3.91887 3.93823 3.94461 3.96501 3.97860 3.97964 3.99049 3.99653 4.01813 4.02221 4.03769 4.05937 4.06400 4.08376 4.09102 4.09479 4.11124 4.12625 4.14853 4.16523 4.16725 4.17553 4.18287 4.19958 4.20295 4.21450 4.22386 4.23106 4.25520 4.26482 4.28122 4.28795 4.29153 4.30289 4.31215 4.32248 4.32383 4.32651 4.34149 4.34473 4.34904 4.35721 4.36566 4.37380 4.37858 4.40032 4.41341 4.41861 4.43439 4.43632 4.45267 4.48002 4.50727 4.51770 4.52597 4.52920 4.54514 4.54719 4.56690 4.60654 4.63173 4.64564 4.67571 4.70726 4.71055 4.72386 4.73153 4.75304 4.75365 4.78112 4.79385 4.80345 4.81882 4.83401 4.83783 4.84862 4.86004 4.86364 4.86956 4.87884 4.90101 4.91545 4.93231 4.94466 4.96742 4.97203 4.97678 4.99762 5.01057 5.04408 5.05131 5.06617 5.08677 5.13289 5.16286 5.19069 5.20371 5.21731 5.22638 5.24264 5.25730 5.29673 5.30658 5.31520 5.33175 5.36060 5.37602 5.38415 5.39924 5.41809 5.43257 5.44795 5.45248 5.48252 5.49470 5.50570 5.51857 5.53285 5.57087 5.59172 5.61502 5.63575 5.65916 5.66893 5.68956 5.69944 5.72163 5.75279 5.77629 5.79072 5.79567 5.80587 5.84077 5.87374 5.89161 5.90188 5.93470 5.99668 6.11175 6.15257 6.27471 6.31195 6.31932 6.47043 6.62018 6.70804 6.71539 6.89404 6.94216 7.02404 7.03894 7.35748 7.41243 8.21666 23.02505 23.16386 23.26082 23.29635 23.35964 23.42010 23.74027 23.83825 23.96553 24.13990 33.32571 44.48619 -0.9322 -0.2866 6.0258 6.1042 -106.1675 -119.7538 -119.0252 6.2247 0.1931 14.5783 8.8147 -4.7716 -4.0431 6.2247 0.1931 14.5783 -307.0816 99.7507 186.7365 -121.4732 70.8611 34.0649 -114.7741 2.3116 84.9806 2.5361 -2966.0757 -2754.6780 -1028.0037 1039.6268 -42.2529 986.9535 330.6667 21.6856 418.4424 -1013.6739 -678.8546 -718.1097 103.7932 27.5303 339.1816 GINC-G4NODER13 ROOT 19-Jan-2026 0 Title Card Required -1 2 Version=ES64L-G09RevD.01 HF=-3092.7607767 S2=0.753359 S2-1=0. S2A=0.75001 RMSD=4.848e-09 Dipole=1.3593598,-0.5217805,1.275118 Quadrupole=6.5535177,-3.5476003,-3.0059174,4.627945,0.143568,10.8386031 PG=C01 [X(C10H12Br1N1O1)] 0 -0.008022 -0.389481 -0.138484 0 -0.722523 -1.34315 0.14469 0 1.353155 -0.435492 -0.237736 0 1.807594 0.411806 -0.55425 0 -0.646615 1.010971 -0.299589 0 -0.206803 1.951812 0.817178 0 -2.156537 0.914062 -0.425306 0 0.877614 2.082574 0.857326 0 -0.675321 2.933268 0.704294 0 -0.532457 1.520958 1.773632 0 -2.452106 0.258985 -1.247137 0 -2.557683 0.492325 0.502498 0 -2.5894 1.906036 -0.577448 0 0.036863 1.848546 -2.102393 0 2.217064 -1.543509 -0.089052 0 3.573112 -1.332797 -0.389705 0 1.793023 -2.80736 0.350353 0 4.494112 -2.367656 -0.25267 0 3.90185 -0.353472 -0.732132 0 2.729486 -3.834391 0.480977 0 0.750494 -2.975672 0.578565 0 4.077692 -3.627694 0.184674 0 5.538879 -2.186552 -0.490225 0 2.391857 -4.809939 0.820812 0 4.795022 -4.436389 0.291183