Gaussian 09 15-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 6 6 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methylbutanoate) nosymm scf=maxcyc=512 28.0101 0 1 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0191,.0016,-.6648;-.9918,.0065,-1.0826;.5486,.8921,-1.0362;.5404,-.8933,-1.0372;-.1209,.0013,.7525;.7714,.0003,1.1315; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18597.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methyl 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 1 2 3 4 5 6 12 1 1 1 16 1 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 6 1.00e+00 60 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 68 RedAO= T EigKep= 3.39D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Grimme-D3 -0.0011257965 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:1,5/rA:6nCHHHOH/rB:s1;s1;s1;s1;s5;/rC:.0191,.0016,-.6648;-.9918,.0065,-1.0826;.5486,.8921,-1.0362;.5404,-.8933,-1.0372;-.1209,.0013,.7525;.7714,.0003,1.1315; 0.000000 1.093894 0.000000 1.100625 1.777444 0.000000 1.100642 1.777518 1.785511 0.000000 1.424132 2.031278 2.107379 2.107323 0.000000 1.947423 2.830414 2.354525 2.356981 0.969456 0.000000 126.9946113 24.6417825 23.7539672 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -115.688398220459 -115.714877040870 -0.026478820412 -115.767858851802 -0.052981810932 -115.769920983207 -0.002062131405 -115.770374599036 -0.000453615829 -115.770379011092 -0.000004412056 -115.770379047724 -0.000000036632 -115.770379048079 -0.000000000355 -115.770379048087 -0.000000000008 -115.770379048 9 1.152940219907e+02 -3.519465551314e+02 8.074835586083e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=6376970. IVT= 281922 IEndB= 281922 NGot= 2952790016 MDV= 2949755064 LenX= 2949755064 LenY= 2949749723 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT29.700S 2024-05-15T10:13:17.000 -0.44349 -0.43220 -0.34826 -0.28745 0.00197 0.02533 0.04990 0.05338 0.13413 0.14568 0.15665 0.16887 0.19706 0.19831 0.21240 0.22116 0.29304 0.40044 0.41736 0.50831 0.53827 0.58276 0.58685 0.65447 0.84209 0.93409 0.98626 1.01255 1.11068 1.18713 1.36273 1.40266 1.44520 1.50141 1.53409 1.53588 1.64615 1.67255 1.79093 1.99335 2.02492 2.11273 2.18733 2.36988 2.38247 2.44770 2.46537 2.48566 2.65547 2.79938 2.95054 3.07015 3.18228 3.27559 3.71388 3.76222 3.87994 3.97169 4.97614 5.32771 5.60192 23.87800 49.87019 Mulliken charges: 1 1 2 3 4 5 6 C H H H O H -0.247207 0.140691 0.128341 0.128367 -0.426652 0.276460 0.00000 1.8494 -0.0009 -1.1281 2.1663 -12.2976 -14.0101 -13.2336 0.0001 2.4808 -0.0051 0.8828 -0.8296 -0.0532 0.0001 2.4808 -0.0051 1.0104 -0.0684 3.3734 0.9229 -0.0101 1.5653 2.7969 -0.0216 -0.0133 0.0019 -21.0009 -21.1849 -64.3248 -0.0003 3.4587 0.0046 0.0126 4.4733 0.0040 -7.1894 -13.1061 -15.0959 -0.0076 -0.0494 -0.0003 GINC-KIMIK2092 EGARCIAP 2024-05-15T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-115.770379 RMSD=4.950e-09 Dipole=0.7275966,-0.0003701,-0.4438369 Quadrupole=0.6563562,-0.6168222,-0.0395341,0.0000481,1.8444287,-0.003811 PG=C01[X(C1H4O1)] 0 0.019112 0.001599 -0.664771 0 -0.99181 0.006542 -1.082643 0 0.548597 0.892147 -1.03618 0 0.540415 -0.893345 -1.037238 0 -0.120915 0.001324 0.75246 0 0.771374 0.000316 1.131491