Gaussian 16 19-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM062X GenECP SP #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) sp temperature=403.15 empiricaldispersion=gd3 12.0107 0 1 AuxInfo=1/0/N:1;2;3;4;5/rA:5nC0H0H0H0H0/rB:;;;;/rC:.1206,1.7424,0;.4838,.7153,0;.4838,2.2559,.8895;.4838,2.2559,-.8895;-.9687,1.7424,0; g16 Output=CH4_s_maqzvp.log nprocshared=10 mem=40GB chk=CH4_s_maqzvp #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/38=1,112=403150,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2101,72=12,74=-55,124=31/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 sp ma-qzvp 1 2 3 4 5 12 1 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16_avx/g16/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 3 4 5 S 4 1.00 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.00 5.9853725000e-01 1.0000000000e+00 S 1 1.00 2.1397624000e-01 1.0000000000e+00 S 1 1.00 8.0316286000e-02 1.0000000000e+00 P 1 1.00 2.2920000000e+00 1.0000000000e+00 P 1 1.00 8.3800000000e-01 1.0000000000e+00 P 1 1.00 2.9200000000e-01 1.0000000000e+00 D 1 1.00 2.0620000000e+00 1.0000000000e+00 D 1 1.00 6.6200000000e-01 1.0000000000e+00 F 1 1.00 1.3970000000e+00 1.0000000000e+00 1 S 8 1.00 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.00 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.00 5.2403957464e+00 1.0000000000e+00 S 1 1.00 2.2905022379e+00 1.0000000000e+00 S 1 1.00 6.9673283006e-01 1.0000000000e+00 S 1 1.00 2.7599337363e-01 1.0000000000e+00 S 1 1.00 1.0739884389e-01 1.0000000000e+00 P 5 1.00 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.00 4.6050725555e-01 1.0000000000e+00 P 1 1.00 1.8937530913e-01 1.0000000000e+00 P 1 1.00 7.5983791611e-02 1.0000000000e+00 D 1 1.00 1.8480000000e+00 1.0000000000e+00 D 1 1.00 6.4900000000e-01 1.0000000000e+00 D 1 1.00 2.2800000000e-01 1.0000000000e+00 F 1 1.00 1.4190000000e+00 1.0000000000e+00 F 1 1.00 4.8500000000e-01 1.0000000000e+00 G 1 1.00 1.0110000000e+00 1.0000000000e+00 S 1 1.00 3.5799614630e-02 1.0000000000e+00 P 1 1.00 2.5327930537e-02 1.0000000000e+00 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 5 5 5 1.00e+00 60 F Grimme-D3 -0.0000001451 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4;5/rA:5nC0H0H0H0H0/rB:;;;;/rC:.1206,1.7424,0;.4838,.7153,0;.4838,2.2559,.8895;.4838,2.2559,-.8895;-.9687,1.7424,0; 0.000000 1.089363 0.000000 1.089372 1.778916 0.000000 1.089372 1.778916 1.778944 0.000000 1.089363 1.778943 1.778930 1.778930 0.000000 158.4595212 158.4594058 158.4554519 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= 216 216 216 216 216 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -40.4078951118294 -40.4603811390599 -0.052486027231 -40.5064570161649 -0.046075877105 -40.5064880443147 -0.000031028150 -40.5064896166290 -0.000001572314 -40.5064896201791 -0.000000003550 -40.5064896203068 -0.000000000128 -40.5064896203104 -0.000000000004 -40.5064896203 8 4.028316016692e+01 -1.201219991314e+02 2.588915916139e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5232956976 LenY= 5232909879 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. PT95.700S 2026-03-19T15:53:37.000 0.01019 0.02985 0.02985 0.02985 0.13344 0.13344 0.13344 0.17602 0.22545 0.22546 0.22546 0.36746 0.36746 0.36747 0.42554 0.42555 0.43305 0.51970 0.71352 0.71352 0.71353 0.71444 0.71444 0.71445 0.77611 0.77612 0.77612 0.96419 0.96419 0.96421 1.01631 1.08752 1.08753 1.08753 1.09473 1.09473 1.25654 1.45213 1.45215 1.45215 1.71086 1.71086 1.84170 1.84171 1.84171 1.90153 1.90154 1.90154 2.03580 2.13425 2.13426 2.13427 2.14015 2.14015 2.14017 2.26420 2.26422 2.46529 2.52807 2.52807 2.54489 2.54490 2.54491 2.74272 2.74272 2.74273 2.87958 2.87958 2.87960 2.98305 2.98307 2.98307 3.01164 3.11215 3.11217 3.11218 3.19356 3.19359 3.19359 3.38446 3.74823 3.74823 3.74824 3.81392 3.81393 4.07172 4.07173 4.07173 5.17823 5.17826 5.30294 5.30295 5.30296 5.57589 5.60464 5.60465 5.60467 5.74420 5.77553 5.77555 5.77556 5.86501 5.86502 5.86505 5.98962 5.98962 5.98965 6.12864 6.23115 6.23117 6.23119 6.43241 6.44006 6.44006 6.44007 6.52035 6.52036 6.82800 7.06274 7.06276 7.06277 7.10435 7.10435 7.19835 7.19836 7.19837 7.39575 7.39578 7.39579 7.45994 7.45994 7.49470 7.49473 7.49474 7.63295 7.63297 7.63299 7.91460 8.02252 8.08042 8.08045 8.14064 8.14065 8.14067 8.15315 8.15316 8.15318 8.18159 8.18160 8.18161 8.55628 8.55631 8.55638 8.73000 8.73001 8.73005 9.16042 9.16049 9.44585 9.44590 9.44595 9.54757 9.54757 9.78818 9.78820 9.78820 9.89067 10.19883 10.19887 10.19888 11.37914 11.37918 11.37922 13.47676 29.11847 146.59893 Mulliken charges: 1 1 2 3 4 5 C H H H H -0.839078 0.209772 0.209766 0.209766 0.209773 -0.00000 0.0000 0.0000 0.0000 0.0000 -8.4347 -8.4348 -8.4348 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -3.9458 -44.7211 0.0000 -0.5714 -14.6964 0.0000 -0.5712 -14.0652 0.0000 0.0000 -17.0820 -174.2343 -16.1931 -6.8750 0.0000 -3.4563 0.0000 0.0000 0.0000 -31.2978 -5.6912 -28.8044 0.0000 0.0000 -0.5252 GINC-ARCHIE-T QSB14101 2026-03-19T00:00:00.000 0 sp ma-qzvp 0 1 Version=ES64L-G16RevC.01 HF=-40.5064896 RMSD=2.525e-09 Dipole=0.0000022,0.0000009,0. Quadrupole=0.0000243,-0.0000294,0.000005,-0.0000212,0.,0. PG=CS [SG(C1H2),X(H2)] 0 0.120645 1.742369 0. 0 0.483776 0.715311 0. 0 0.483781 2.255889 0.889472 0 0.483781 2.255889 -0.889472 0 -0.968718 1.742394 0.