Gaussian 09 16-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #pb3lyp/gen scrf=(smd,solvent=n,n-dimethylformamide) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(conver=6) 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:-.0446,-.4349,-.1815;-.7511,-1.4356,-.1119;1.3191,-.4445,-.1166;1.7889,.4476,-.2098;-.6868,.9635,-.3316;-.0552,2.0592,.5136;-2.1909,.8949,-.1559;1.0018,2.2306,.2963;-.5866,3.0035,.3679;-.1462,1.7702,1.5689;-2.6414,.1348,-.7951;-2.4003,.6304,.8885;-2.6444,1.8676,-.3624;-.3441,1.4745,-2.3536;2.1935,-1.548,-.0204;3.571,-1.2678,-.0646;1.7633,-2.8781,.1198;4.503,-2.2986,.0258;3.9057,-.2386,-.1702;2.7118,-3.9002,.2079;.707,-3.1017,.157;4.0797,-3.6244,.1621;5.5631,-2.0621,-.0109;2.3676,-4.9257,.3149;4.8065,-4.4289,.2319; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3504085.1.iqtc09.q/Gau-22834.inp" -scrdir="/scratch/3504085.1.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 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= 1.16D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 6.45D-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 -0.0247701787 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 0 230.0170999999999 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:-.0446,-.4349,-.1815;-.7511,-1.4356,-.1119;1.3191,-.4444,-.1165;1.7889,.4476,-.2098;-.6868,.9635,-.3316;-.0552,2.0592,.5136;-2.1909,.8949,-.1559;1.0018,2.2307,.2963;-.5866,3.0035,.3679;-.1462,1.7702,1.5689;-2.6414,.1348,-.7951;-2.4003,.6305,.8885;-2.6443,1.8676,-.3624;-.3441,1.4745,-2.3536;2.1935,-1.548,-.0204;3.571,-1.2678,-.0646;1.7633,-2.8781,.1198;4.503,-2.2985,.0258;3.9057,-.2386,-.1702;2.7118,-3.9002,.208;.707,-3.1017,.157;4.0797,-3.6244,.1621;5.5631,-2.0621,-.0109;2.3676,-4.9257,.3149;4.8065,-4.4289,.2319; 0.000000 1.226912 0.000000 1.365256 2.295204 0.000000 2.035067 3.163502 1.012543 0.000000 1.546146 2.409989 2.460125 2.531861 0.000000 2.589220 3.617888 2.924765 2.553746 1.521148 0.000000 2.524999 2.739693 3.757040 4.005268 1.515893 2.522922 0.000000 2.903169 4.084162 2.725292 2.013674 2.202539 1.092685 3.490292 0.000000 3.523988 4.467980 3.969246 3.536906 2.158930 1.093303 2.700851 1.767917 0.000000 2.817210 3.669843 3.145208 2.942399 2.134207 1.097905 2.814576 1.774719 1.776930 0.000000 2.728417 2.550627 4.059704 4.479773 2.173049 3.479173 1.090538 4.342434 3.715466 3.806421 0.000000 2.798062 2.826479 3.999888 4.334655 2.129701 2.771502 1.097508 3.805995 3.031828 2.615863 1.771490 0.000000 3.477438 3.815433 4.595038 4.657622 2.156413 2.740017 1.092844 3.722904 2.461323 3.159118 1.786002 1.776156 0.000000 2.907444 3.695806 3.384188 3.193770 2.113524 2.940507 2.928591 3.066761 3.131083 3.938619 3.082477 3.930852 3.067674 0.000000 2.504828 2.948174 1.411312 2.045045 3.834196 4.284206 5.020889 3.974792 5.347587 4.360123 5.177658 5.164757 5.931939 4.584623 0.000000 3.712163 4.325637 2.398316 2.477827 4.814492 4.955145 6.155121 4.355516 5.976418 5.071076 6.410528 6.337855 6.967776 5.299759 1.406430 0.000000 3.054310 2.908122 2.485152 3.342119 4.578791 5.276340 5.472452 5.168231 6.338590 5.230008 5.414432 5.498798 6.494731 5.431740 1.404904 2.427899 0.000000 4.919068 5.326332 3.687220 3.868232 6.140310 6.325030 7.418895 5.731092 7.357554 6.367983 7.591953 7.548452 8.282030 6.587234 2.428862 1.392554 2.801902 0.000000 3.955235 4.808570 2.595402 2.225604 4.750019 4.630005 6.201144 3.840266 5.566167 4.845406 6.587485 6.453062 6.883048 5.075717 2.160758 1.087425 3.411885 2.153723 0.000000 4.444930 4.262417 3.739906 4.464224 5.957943 6.577548 6.867405 6.365429 7.652842 6.494073 6.778128 6.864599 7.891752 6.692264 2.419338 2.782402 1.397093 2.409772 3.869827 0.000000 2.791322 2.230382 2.740522 3.728639 4.325252 5.229100 4.946595 5.342313 6.244356 5.143594 4.753225 4.911154 6.016230 5.324427 2.157519 3.408022 1.080358 3.882259 4.305362 2.158495 0.000000 5.225071 5.310682 4.220328 4.686953 6.634235 7.037431 7.736042 6.616158 8.108450 6.995670 7.760235 7.786029 8.697703 7.203995 2.811146 2.421510 2.434016 1.398468 3.406529 1.396233 3.412973 0.000000 5.841535 6.346045 4.543124 4.536821 6.951187 6.987601 8.299996 6.271193 7.976437 7.055415 8.529670 8.454272 9.106491 7.272584 3.408627 2.145286 3.888601 1.086746 2.469306 3.399484 4.968954 2.161282 0.000000 5.121811 4.700019 4.622494 5.429814 6.665665 7.395903 7.408219 7.285567 8.461889 7.261335 7.206318 7.343929 8.469200 7.445584 3.398731 3.869391 2.143811 3.397856 4.956811 1.087015 2.471764 2.155901 4.303170 0.000000 6.297317 6.321819 5.306545 5.751617 7.718311 8.112433 8.800959 7.670033 9.183961 8.046452 8.795043 8.829827 9.773097 8.250027 3.897529 3.406854 3.417352 2.161701 4.304828 2.160563 4.309604 1.086386 2.496605 2.490315 0.000000 1.2328273 0.2832573 0.2640353 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= 790 791 791 791 791 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -3092.33941386197 -3092.47203964812 -0.132625786146 -3092.65356840964 -0.181528761516 -3092.38880871697 0.264759692666 -3092.70342548611 -0.314616769146 -3092.72488021238 -0.021454726261 -3092.72519004236 -0.000309829979 -3092.72520549041 -0.000015448050 -3092.72520597216 -0.000000481756 -3092.72520597 9 3.085809882822e+03 -9.483834078879e+03 2.242318848928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1956200 IEndB= 1956200 NGot= 671088640 MDV= 669789881 LenX= 669789881 LenY= 669149081 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. PT5870.600S Fri Jan 16 12:45:25 2026 -19.11040 -14.36388 -10.29328 -10.25855 -10.22965 -10.18021 -10.17957 -10.17866 -10.17642 -10.17553 -10.17410 -10.16833 -8.68152 -6.51048 -6.50020 -6.50008 -2.62492 -2.62215 -2.62204 -2.61384 -2.61384 -1.05455 -0.95173 -0.85519 -0.83065 -0.75254 -0.75012 -0.73948 -0.69985 -0.65954 -0.62318 -0.59804 -0.56509 -0.53777 -0.49496 -0.48897 -0.46755 -0.45554 -0.44112 -0.43524 -0.43095 -0.42070 -0.41702 -0.39726 -0.38354 -0.37698 -0.36587 -0.36377 -0.34913 -0.33399 -0.31991 -0.28906 -0.28168 -0.26827 -0.26236 -0.23213 -0.06503 -0.01977 -0.01641 -0.00113 0.01542 0.02277 0.02565 0.03334 0.03649 0.04096 0.04748 0.05456 0.05683 0.06237 0.06637 0.07257 0.08028 0.09061 0.09482 0.10313 0.10771 0.11157 0.11635 0.12135 0.12650 0.12941 0.13681 0.14352 0.14443 0.14996 0.15037 0.15665 0.16561 0.16801 0.17002 0.17156 0.18237 0.18973 0.19109 0.19692 0.19970 0.20155 0.20490 0.20578 0.20949 0.21672 0.22030 0.22206 0.22946 0.23140 0.23408 0.23683 0.23988 0.24125 0.24426 0.24899 0.25632 0.26040 0.26332 0.26587 0.26941 0.27564 0.27953 0.28222 0.28368 0.28922 0.29685 0.29892 0.30280 0.30557 0.30861 0.31018 0.31467 0.32316 0.32434 0.32617 0.32736 0.33001 0.33226 0.33697 0.33966 0.34189 0.34708 0.35226 0.35628 0.36205 0.36410 0.36424 0.36869 0.37082 0.37480 0.37767 0.37968 0.38481 0.39125 0.39215 0.39783 0.40333 0.40986 0.41559 0.42136 0.42370 0.42768 0.43149 0.43929 0.44487 0.44769 0.45220 0.45543 0.46044 0.46416 0.46542 0.46794 0.47539 0.47806 0.48069 0.48461 0.48804 0.50036 0.50089 0.50532 0.50987 0.51474 0.51772 0.52228 0.52973 0.53087 0.53830 0.54019 0.54429 0.55009 0.55157 0.56218 0.57059 0.57550 0.57842 0.58000 0.58687 0.59058 0.60303 0.60558 0.61302 0.62001 0.62413 0.62569 0.62967 0.63340 0.63908 0.64038 0.64705 0.65414 0.65978 0.66335 0.66517 0.66733 0.67066 0.67357 0.67905 0.68307 0.68759 0.69098 0.69438 0.69697 0.69996 0.70242 0.70630 0.70961 0.71502 0.71783 0.72308 0.72643 0.73482 0.73944 0.74371 0.74851 0.75387 0.75739 0.75921 0.76446 0.76743 0.77159 0.77478 0.77878 0.78703 0.79359 0.79686 0.79936 0.81079 0.81664 0.82094 0.82339 0.82748 0.83771 0.84440 0.85582 0.86804 0.87537 0.88852 0.89000 0.89266 0.90622 0.91368 0.92324 0.92596 0.93275 0.93494 0.95443 0.95548 0.96034 0.97033 0.98007 0.99105 0.99472 0.99651 0.99886 1.01365 1.02447 1.03334 1.04279 1.04917 1.05751 1.06176 1.07617 1.09818 1.09984 1.10740 1.11164 1.13279 1.13798 1.15388 1.16085 1.16250 1.17107 1.18599 1.19268 1.19637 1.21685 1.22045 1.22497 1.24611 1.24779 1.25688 1.26388 1.27225 1.27875 1.28682 1.29481 1.29977 1.30552 1.31812 1.32531 1.33171 1.34397 1.35315 1.36006 1.37083 1.37796 1.38066 1.38999 1.40040 1.41548 1.42309 1.43258 1.43895 1.44339 1.44990 1.45757 1.46321 1.47399 1.47668 1.48886 1.49293 1.51015 1.51554 1.51971 1.53322 1.54243 1.54729 1.55633 1.56071 1.56701 1.57480 1.59113 1.59967 1.60094 1.61490 1.62741 1.63476 1.63939 1.65035 1.65429 1.66729 1.67276 1.67964 1.69922 1.71352 1.72435 1.73038 1.73472 1.73946 1.74694 1.75301 1.76544 1.77258 1.78974 1.79338 1.79804 1.81102 1.81652 1.81734 1.82857 1.84374 1.84891 1.86122 1.87345 1.87959 1.88638 1.91142 1.91582 1.92065 1.92543 1.93312 1.95496 1.97565 1.98971 1.99287 2.01987 2.03357 2.04016 2.06414 2.07459 2.09012 2.09453 2.11617 2.12818 2.13172 2.15421 2.17448 2.18315 2.19563 2.20627 2.21511 2.22327 2.23303 2.25983 2.28442 2.29590 2.30513 2.32511 2.34500 2.37223 2.39218 2.39917 2.43985 2.44521 2.46337 2.47400 2.48453 2.50330 2.53130 2.54194 2.56290 2.59544 2.60333 2.63029 2.63427 2.65672 2.68469 2.71144 2.71370 2.73200 2.73663 2.75550 2.76638 2.78374 2.79300 2.81194 2.82355 2.84349 2.85588 2.86958 2.87640 2.89597 2.90324 2.91472 2.92453 2.92828 2.94507 2.96435 2.97241 2.98465 3.00230 3.01237 3.02179 3.03351 3.03399 3.04174 3.04522 3.05466 3.06839 3.07360 3.08185 3.08357 3.10212 3.10860 3.11068 3.12289 3.13226 3.14058 3.14706 3.15864 3.16374 3.17258 3.17972 3.18614 3.21195 3.22224 3.24013 3.24612 3.24851 3.25594 3.26246 3.26943 3.28104 3.29373 3.30211 3.31566 3.34571 3.35055 3.35549 3.35741 3.36561 3.37928 3.38630 3.39758 3.40260 3.41668 3.42318 3.43096 3.44485 3.44847 3.46066 3.46766 3.47211 3.47623 3.48912 3.49224 3.49396 3.52563 3.52731 3.53681 3.54524 3.56786 3.57234 3.57919 3.58464 3.59682 3.60058 3.60367 3.61433 3.62185 3.62940 3.63750 3.64357 3.65227 3.67227 3.67874 3.69127 3.73324 3.74965 3.75724 3.76677 3.77013 3.77354 3.78783 3.80645 3.81052 3.83884 3.84111 3.85317 3.86371 3.87714 3.88542 3.90154 3.91818 3.92378 3.93099 3.93682 3.96780 3.97674 3.98426 4.00365 4.01753 4.02202 4.04137 4.05413 4.06111 4.07108 4.09377 4.09835 4.10446 4.11297 4.12373 4.14967 4.15085 4.15837 4.16746 4.17467 4.20682 4.20733 4.22285 4.22996 4.23787 4.24311 4.25080 4.25690 4.26205 4.27713 4.27904 4.28405 4.28762 4.29303 4.29922 4.30548 4.32079 4.32906 4.36117 4.37179 4.38643 4.39528 4.40580 4.41680 4.42931 4.43596 4.47241 4.48319 4.49021 4.51951 4.52989 4.54504 4.58374 4.60760 4.62245 4.64331 4.65803 4.66542 4.68471 4.69725 4.72182 4.72920 4.74660 4.74980 4.76680 4.78240 4.79181 4.79774 4.80325 4.80979 4.82728 4.83839 4.84888 4.85376 4.86557 4.87440 4.90037 4.90834 4.92143 4.94138 4.96545 5.00454 5.01400 5.01743 5.07346 5.09097 5.11158 5.12637 5.13792 5.15316 5.16513 5.17976 5.24169 5.24567 5.25074 5.25988 5.28666 5.29763 5.31353 5.34150 5.35131 5.37201 5.38804 5.39430 5.42629 5.42973 5.44178 5.45851 5.46360 5.49638 5.52046 5.55026 5.56453 5.58792 5.59885 5.62406 5.63292 5.66220 5.69575 5.70667 5.72382 5.73273 5.74255 5.76542 5.80188 5.82539 5.85080 5.86885 5.93324 6.02406 6.09327 6.18495 6.21747 6.26533 6.39896 6.52170 6.60106 6.63779 6.80411 6.85999 6.91626 6.95847 7.27384 7.31892 8.10451 22.89365 23.10826 23.20049 23.23664 23.29709 23.35615 23.62151 23.75956 23.88917 24.07756 33.25114 44.38471 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 0.262015 -0.701139 0.041045 0.087108 1.127489 -0.780233 -0.898999 0.154201 0.201141 0.216083 0.143665 0.203348 0.233404 -0.349375 0.245977 -0.336120 -0.117531 -0.141057 0.128921 -0.208833 0.232868 -0.272565 0.174438 0.160249 0.193899 0.00000 2.5202 3.0745 3.0956 5.0385 -79.7557 -88.3015 -99.6251 -2.9908 -1.8008 3.4106 9.4717 0.9259 -10.3977 -2.9908 -1.8008 3.4106 -208.1792 121.7090 139.2069 -69.3276 43.2957 42.8872 -98.6928 53.6217 55.4674 -4.0583 -2461.0519 -2183.6295 -780.0127 825.9878 -81.2852 821.4227 194.9196 -90.5307 219.1819 -781.8935 -653.5441 -575.7404 62.1965 -14.5484 353.7773 GINC-G4NODER16 ROOT 16-Jan-2026 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-3092.725206 RMSD=6.151e-07 Dipole=0.9915306,1.2096145,1.2178936 Quadrupole=7.0419886,0.6884202,-7.7304088,-2.2235744,-1.3388825,2.5357027 PG=C01 [X(C10H12Br1N1O1)] 0 -0.044617 -0.434893 -0.181546 0 -0.751125 -1.43555 -0.111944 0 1.319057 -0.444447 -0.116549 0 1.788927 0.447614 -0.209785 0 -0.686814 0.963544 -0.331625 0 -0.055242 2.059233 0.51364 0 -2.190924 0.894893 -0.15592 0 1.001791 2.230652 0.296252 0 -0.586617 3.00354 0.367916 0 -0.146237 1.770171 1.568893 0 -2.641414 0.13475 -0.795072 0 -2.400302 0.630452 0.888472 0 -2.644346 1.867555 -0.362427 0 -0.344077 1.474462 -2.353623 0 2.193479 -1.54805 -0.020386 0 3.571001 -1.267838 -0.064649 0 1.763329 -2.878118 0.119773 0 4.503023 -2.298547 0.025805 0 3.905728 -0.238607 -0.170172 0 2.711755 -3.900165 0.207954 0 0.707018 -3.101705 0.157037 0 4.079721 -3.624423 0.162114 0 5.563104 -2.062125 -0.010923 0 2.367645 -4.925715 0.314902 0 4.806487 -4.428894 0.231918