Gaussian 09 14-Mar-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) 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/2758045.1.iqtc04.q/Gau-23899.inp" -scrdir="/scratch/2758045.1.iqtc04.q/" mem=3GB nprocshared=6 #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersi 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,25=1,30=1,70=32201,72=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 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 -3092.32784859778 -3092.45089053530 -0.123041937516 -3092.63903038026 -0.188139844965 -3092.28899311804 0.350037262222 -3092.69238654340 -0.403393425357 -3092.72206634781 -0.029679804415 -3092.72260781465 -0.000541466841 -3092.72263943218 -0.000031617526 -3092.72264119986 -0.000001767679 -3092.72264128499 -0.000000085131 -3092.72264129483 -0.000000009847 -3092.72264129643 -0.000000001598 -3092.72264129673 -0.000000000299 -3092.72264129663 0.000000000098 -3092.72264130 14 3.085826871455e+03 -9.485592351204e+03 2.243066606991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1948200 IEndB= 1948200 NGot= 402653184 MDV= 401362425 LenX= 401362425 LenY= 400721625 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. PT15730.700S Tue Mar 14 16:08:48 2023 -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-G8NODEN8 G1JESUS 14-Mar-2023 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-3092.7226413 RMSD=4.389e-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