Gaussian 09 14-Mar-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) 212.80945 0 1 AuxInfo=1/1/N:2;1/rA:2nCsBr/rB:s1;/rC:-1.7676,.2496,.0033;-5.3635,.2496,.0033; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2758042.1.iqtc04.q/Gau-12233.inp" -scrdir="/scratch/2758042.1.iqtc04.q/" mem=3GB nprocshared=6 #p b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) 5D 7F nosymm empi 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,70=32201,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=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 2 133 79 132.9054290 78.9183361 0 3 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. (5D, 7F) 2 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 1 S 3 1.00 5.8778113443e+00 4.3631538286e+00 1.8048475155e+00 1.2859994983e-01 -3.4632569725e-01 6.9930637051e-01 S 1 1.00 3.7485237136e-01 1.0000000000e+00 S 1 1.00 1.6384858778e-01 1.0000000000e+00 S 1 1.00 2.7230462048e-02 1.0000000000e+00 S 1 1.00 1.1991533212e-02 1.0000000000e+00 P 4 1.00 4.2751856154e+00 1.9656663360e+00 4.7689195212e-01 2.1529749588e-01 4.5723074174e-02 -2.5019961976e-01 5.5660850066e-01 5.8218553406e-01 P 1 1.00 9.1450850296e-02 1.0000000000e+00 P 1 1.00 4.0000000000e-02 1.0000000000e+00 P 1 1.00 1.4000000000e-02 1.0000000000e+00 D 1 1.00 2.7941471548e-01 1.5040680034e-01 D 1 1.00 6.2419809739e-02 3.6150912942e-01 D 1 1.00 1.5987870156e-02 1.0000000000e+00 F 1 1.00 5.8777000000e-01 1.0000000000e+00 1 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 2 35 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 2 2 2 1.00e+00 60 F Grimme-D3 -0.0023219377 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 212.80945 AuxInfo=1/1/N:2;1/rA:2nCsBr/rB:s1;/rC:-1.7676,.2496,.0033;-5.3635,.2496,.0033; 0.0000000 0.7893411 0.7893411 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 2 MxSgA2= 2. 1 Closed 1 1 1 -2594.38666638943 -2594.41020765554 -0.023541266112 -2594.45748371267 -0.047276057132 -2594.45982856526 -0.002344852581 -2594.45994782177 -0.000119256519 -2594.45994887134 -0.000001049562 -2594.45994892433 -0.000000052998 -2594.45994893034 -0.000000006005 -2594.45994893042 -0.000000000078 -2594.45994893043 -0.000000000010 -2594.45994893 10 2.576068846246e+03 -6.289025724781e+03 1.072145157765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=15776479. IVT= 56174 IEndB= 56174 NGot= 402653184 MDV= 391755515 LenX= 391755515 LenY= 391742974 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT37.800S Tue Mar 14 15:22:57 2023 -8.56468 -6.38716 -6.38672 -6.38672 -2.50288 -2.50274 -2.50274 -2.50237 -2.50237 -1.05399 -0.63212 -0.52985 -0.52985 -0.52504 -0.20023 -0.19419 -0.19419 -0.03488 0.00454 0.00485 0.00485 0.02217 0.02219 0.02682 0.02686 0.02686 0.03400 0.06351 0.06351 0.06561 0.06624 0.06627 0.07768 0.07776 0.07776 0.09151 0.09151 0.11610 0.17887 0.17887 0.18943 0.22419 0.22419 0.24246 0.35574 0.35574 0.36614 0.36614 0.36876 0.43715 0.43715 0.43887 0.47402 0.47589 0.47589 0.54051 0.54051 0.56226 0.56226 0.58256 0.65319 0.96219 0.98046 0.98046 0.98315 0.98315 0.99135 0.99135 1.02131 1.59655 1.59655 1.61250 1.61250 1.63505 1.63505 1.63718 1.63718 1.63942 1.63942 1.64116 1.64713 1.77833 1.77833 1.86299 4.22660 4.22661 4.24396 4.24396 4.26335 7.44619 19.53921 Mulliken charges: 1 1 2 Cs Br 0.941819 -0.941819 0.00000 15.1347 0.0000 0.0000 15.1347 -146.4513 -40.3229 -40.3229 3.7772 0.0494 0.0000 -70.7523 35.3761 35.3761 3.7772 0.0494 0.0000 1060.9442 -30.1909 -0.3952 155.8843 -36.5507 -0.4785 154.9418 -10.0636 -0.1317 0.0123 -7527.0416 -77.8201 -62.7529 264.7862 3.4661 116.2444 -0.0986 1.5186 -0.0986 -750.1378 -741.0172 -23.4288 -0.1194 0.5093 38.6697 GINC-G1NODEN3 G1JESUS 14-Mar-2023 0 Title Card Required 0 1 Version=ES64L-G09RevD.01 HF=-2594.4599489 RMSD=2.761e-09 Dipole=5.954431,0.,0. Quadrupole=-52.6026026,26.3013013,26.3013013,2.80829,0.0367611,0. PG=C*V [C*(Br1Cs1)] 0 -1.767613 0.249576 0.003267 0 -5.363477 0.249576 0.003267