Gaussian 09 22-Apr-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 18 (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=methylpropanoate) nosymm scf=maxcyc=512 112.08500000000001 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0858,-3.1833,.2227;.0839,-2.5746,.3642;.6195,-2.7351,1.3645;.9097,-2.8894,-.3654;.0732,-1.027,.2246;1.2252,-.2409,.3718;-1.1261,-.3753,-.0622;1.1769,1.1463,.239;2.1765,-.7284,.5923;-1.1811,1.0162,-.1975;-2.0029,-1.0087,-.1746;-.0331,1.803,-.0469;2.0866,1.7354,.3564;-2.1304,1.5021,-.4242;-.0845,3.3102,-.1666;-1.0283,3.6449,-.6118;.0055,3.7995,.8134;.7339,3.6947,-.7885; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-48916.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #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=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 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 7 8 9 10 11 12 13 14 15 16 17 18 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 18 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= 252 RedAO= T EigKep= 1.83D-06 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Grimme-D3 -0.0118285952 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylPropanoate 6.077700 1.897506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0858,-3.1833,.2227;.0839,-2.5746,.3642;.6195,-2.7351,1.3645;.9097,-2.8894,-.3654;.0732,-1.027,.2246;1.2252,-.2408,.3718;-1.1261,-.3753,-.0622;1.1769,1.1463,.239;2.1765,-.7284,.5923;-1.1811,1.0162,-.1975;-2.0029,-1.0087,-.1746;-.0331,1.803,-.0469;2.0866,1.7354,.3563;-2.1304,1.5021,-.4242;-.0845,3.3102,-.1666;-1.0283,3.6449,-.6118;.0055,3.7994,.8134;.7339,3.6947,-.7885; 0.000000 1.326209 0.000000 2.100701 1.145979 0.000000 2.101055 1.146030 1.760908 0.000000 2.448094 1.553989 2.125002 2.125227 0.000000 3.744462 2.597901 2.752047 2.767295 1.402369 0.000000 2.822703 2.546191 3.263674 3.249189 1.394741 2.394761 0.000000 4.885247 3.880164 4.079587 4.089463 2.437501 1.394331 2.776637 0.000000 4.099500 2.799905 2.654690 2.681808 2.155931 1.091467 3.385268 2.153710 0.000000 4.221504 3.848322 4.444569 4.433183 2.434298 2.773831 1.399102 2.401540 3.865271 0.000000 2.393259 2.664076 3.496651 3.472286 2.114234 3.362826 1.087487 3.863441 4.258394 2.185414 0.000000 5.103347 4.398466 4.797149 4.796796 2.844960 2.436370 2.437186 1.406082 3.420346 1.399864 3.435425 0.000000 5.854574 4.752620 4.811913 4.826503 3.420801 2.155907 3.866754 1.090150 2.476703 3.391429 4.953406 2.158790 0.000000 4.843841 4.705820 5.358709 5.341460 3.416590 3.864083 2.159708 3.391793 4.955531 1.090280 2.526438 2.152052 4.294934 0.000000 6.581757 5.911119 6.275820 6.281960 4.357622 3.822957 3.831262 2.537328 4.690212 2.542816 4.725790 1.512799 2.732617 2.742412 0.000000 6.879215 6.393111 6.879341 6.820072 4.872263 4.598278 4.058743 3.439372 5.553873 2.665542 4.774610 2.168385 3.779639 2.416844 1.095809 0.000000 7.092157 6.390378 6.586462 6.851869 4.862668 4.243421 4.413122 2.956570 5.026256 3.190051 5.303594 2.174229 2.966509 3.372094 1.099048 1.767345 0.000000 7.186097 6.407431 6.781640 6.599987 4.874072 4.132287 4.533370 2.783171 4.852940 3.345232 5.476162 2.171770 2.641817 3.625410 1.097393 1.771664 1.762813 0.000000 4.7503579 0.9536300 0.8021178 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= 261 261 261 261 261 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -385.322039148320 -384.724867745552 0.597171402768 -385.539880255924 -0.815012510372 -385.682586049830 -0.142705793906 -385.693593496144 -0.011007446313 -385.695534646018 -0.001941149875 -385.696163663404 -0.000629017386 -385.696186178885 -0.000022515480 -385.696190435015 -0.000004256130 -385.696190517840 -0.000000082825 -385.696190554297 -0.000000036457 -385.696190555916 -0.000000001619 -385.696190556596 -0.000000000680 -385.696190556802 -0.000000000206 -385.696190556814 -0.000000000012 -385.696190556816 -0.000000000002 -385.696190557 16 3.838667884863e+02 -1.715884216025e+03 5.429083669161e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=517590073. IVT= 478459 IEndB= 478459 NGot= 5502926848 MDV= 4994329009 LenX= 4994329009 LenY= 4994260447 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT613.500S 2024-04-22T14:09:23.000 -10.14456 -10.14301 -10.13443 -10.13206 -0.87832 -0.82608 -0.74523 -0.71398 -0.66647 -0.58539 -0.57327 -0.53025 -0.45902 -0.43498 -0.41784 -0.40104 -0.38779 -0.37472 -0.37061 -0.36090 -0.32273 -0.31835 -0.30825 -0.29628 -0.22820 -0.20894 -0.15529 -0.14766 0.01188 0.01818 0.02253 0.03622 0.04372 0.05435 0.06269 0.06634 0.07036 0.07365 0.08157 0.09052 0.10273 0.10390 0.11964 0.12148 0.12563 0.14450 0.15398 0.15765 0.15868 0.16571 0.17586 0.18239 0.18320 0.18646 0.19913 0.20606 0.21212 0.21479 0.22515 0.23028 0.23316 0.23965 0.24711 0.25292 0.25923 0.26567 0.26994 0.27162 0.28069 0.28449 0.29361 0.29506 0.30736 0.32000 0.32245 0.33517 0.35405 0.35984 0.37961 0.39132 0.42333 0.43685 0.45023 0.48175 0.50014 0.50398 0.50859 0.53204 0.54724 0.56078 0.57318 0.57544 0.59692 0.59925 0.61887 0.62454 0.64021 0.65064 0.66088 0.66268 0.67013 0.67367 0.69271 0.70863 0.71171 0.72841 0.73810 0.74094 0.74349 0.75731 0.78117 0.79975 0.83980 0.86785 0.89127 0.89658 0.90169 0.92490 0.95385 0.97497 0.98218 0.98771 1.01476 1.04696 1.05159 1.05719 1.09564 1.11321 1.13054 1.15103 1.17696 1.22754 1.25679 1.29580 1.34482 1.37423 1.38167 1.44527 1.45021 1.47897 1.49193 1.51282 1.53896 1.55327 1.56180 1.56966 1.58532 1.60223 1.61959 1.63081 1.65219 1.66369 1.67698 1.69625 1.70739 1.72934 1.74823 1.75653 1.79914 1.81395 1.84329 1.86700 1.88225 1.90643 1.92962 1.94385 1.96895 1.97556 1.98862 2.01117 2.02467 2.07218 2.09764 2.10902 2.15578 2.19519 2.20530 2.24598 2.25945 2.30886 2.33918 2.39868 2.40960 2.42286 2.44034 2.45280 2.47268 2.49375 2.54774 2.55964 2.59593 2.62659 2.64387 2.68959 2.69355 2.70725 2.72371 2.72571 2.76154 2.77968 2.79143 2.81700 2.84075 2.85954 2.91640 2.93498 2.94289 2.95374 2.98065 2.99457 3.03228 3.06053 3.11048 3.12822 3.21793 3.23200 3.32270 3.37444 3.41200 3.44463 3.48843 3.54775 3.60703 3.67093 3.72833 3.73958 3.80440 3.84325 4.01349 4.09503 4.17391 4.19529 4.31388 4.39654 4.87753 5.16577 5.25710 5.81011 23.60488 23.85973 23.94088 23.97878 24.00230 24.09326 24.12500 24.20974 50.06014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H -0.770830 -0.242289 0.049693 0.053145 0.417831 -0.302412 -0.334773 -0.206646 0.116610 -0.671909 0.145029 0.632733 0.117348 0.113767 -0.552717 0.137065 0.156932 0.141422 -1.00000 4.4190 13.1741 -0.9893 13.9306 -62.3994 -100.8043 -61.9670 -14.8444 1.9127 2.6564 12.6575 -25.7474 13.0899 -14.8444 1.9127 2.6564 23.6116 164.8614 -20.3541 56.2398 26.0584 -8.5528 6.3686 5.2353 -16.6465 -2.6215 -390.2967 -2129.0052 -119.3082 -76.7489 -11.8437 -223.3867 91.9921 -25.1063 61.7670 -395.6836 -92.7182 -298.8681 21.8068 5.2481 -20.8287 GINC-KIMIK2176 EGARCIAP 2024-04-22T00:00:00.000 0 Single point -1 1 Version=EM64L-G09RevD.01 HF=-385.6961906 RMSD=7.104e-09 Dipole=1.5493123,5.1800486,-0.1885898 Quadrupole=9.4105773,-19.1425959,9.7320186,-11.036455,1.4220167,1.974947 PG=C01 [X(C8H9O1)] 0 -1.085835 -3.1833 0.222657 0 0.083922 -2.57464 0.364194 0 0.619521 -2.735126 1.364517 0 0.909708 -2.889412 -0.36545 0 0.073214 -1.026969 0.224613 0 1.225165 -0.240846 0.37178 0 -1.1261 -0.375298 -0.062222 0 1.176882 1.146305 0.238964 0 2.176464 -0.728377 0.592334 0 -1.181076 1.016164 -0.19749 0 -2.002904 -1.008709 -0.17462 0 -0.033119 1.803011 -0.046871 0 2.086603 1.735419 0.356347 0 -2.130362 1.502139 -0.424196 0 -0.084523 3.310185 -0.166642 0 -1.028265 3.64488 -0.611757 0 0.005478 3.799449 0.813372 0 0.733858 3.694655 -0.788499