Gaussian 09 22-Apr-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 24 (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=512 140.0951 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.9636,-2.3763,-1.4229;1.6327,-1.4273,-.7241;2.0001,-1.7585,.2897;2.5807,-1.1014,-1.2325;.8647,-.1203,-.4416;1.5017,.9973,.1171;-.4973,-.0169,-.7347;.8025,2.1752,.3769;2.5664,.9434,.3471;-1.2015,1.1621,-.4694;-.9936,-.8892,-1.1479;-.5681,2.2788,.0888;1.3234,3.0308,.8057;-2.2645,1.217,-.7022;-1.3317,3.5468,.4;-2.2721,3.5965,-.1599;-1.5843,3.6142,1.4674;-.7458,4.4409,.1545;-1.0783,-3.2874,-.2338;-.2167,-2.9164,-.7112;-.938,-3.0004,1.13;-.7923,-1.9233,1.3339;-1.8478,-3.3118,1.6678;-.0892,-3.5314,1.6067; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-115572.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 19 20 21 22 23 24 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 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 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 24 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= 320 RedAO= T EigKep= 1.70D-06 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Grimme-D3 -0.0192049863 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 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.9636,-2.3763,-1.4229;1.6327,-1.4273,-.7241;2.0001,-1.7585,.2897;2.5807,-1.1014,-1.2325;.8647,-.1203,-.4416;1.5017,.9973,.1171;-.4972,-.0169,-.7347;.8025,2.1752,.3768;2.5664,.9434,.3471;-1.2015,1.1621,-.4694;-.9936,-.8892,-1.1479;-.5681,2.2788,.0888;1.3234,3.0308,.8057;-2.2645,1.217,-.7022;-1.3317,3.5468,.4;-2.2721,3.5965,-.1599;-1.5843,3.6142,1.4674;-.7458,4.4409,.1545;-1.0783,-3.2874,-.2338;-.2167,-2.9164,-.7112;-.938,-3.0004,1.13;-.7923,-1.9233,1.3339;-1.8478,-3.3118,1.6678;-.0892,-3.5314,1.6067; 0.000000 1.355262 0.000000 2.095024 1.127992 0.000000 2.068000 1.123985 1.756689 0.000000 2.462173 1.542051 2.123110 2.129006 0.000000 3.747338 2.569742 2.805828 2.718522 1.402485 0.000000 2.859075 2.554615 3.212325 3.301151 1.396957 2.397907 0.000000 4.897071 3.857376 4.112872 4.060540 2.437841 1.394159 2.780363 0.000000 4.089324 2.763966 2.761207 2.583914 2.156254 1.090655 3.388023 2.151647 0.000000 4.256426 3.847441 4.399574 4.473345 2.431984 2.770977 1.398749 2.399719 3.861592 0.000000 2.473393 2.714210 3.432874 3.581619 2.131567 3.374314 1.085399 3.865489 4.274088 2.170637 0.000000 5.128462 4.386295 4.789114 4.804845 2.844274 2.434559 2.439956 1.404446 3.416951 1.399869 3.427360 0.000000 5.859425 4.723410 4.864316 4.775998 3.419873 2.154295 3.869890 1.089589 2.472403 3.390098 4.954978 2.158075 0.000000 4.883825 4.709685 5.293761 5.397405 3.412930 3.860499 2.155641 3.389551 4.951129 1.089556 2.500008 2.151868 4.293732 0.000000 6.608642 5.898547 6.265686 6.291055 4.356593 3.822013 3.831947 2.537067 4.687841 2.541535 4.710475 1.512516 2.734992 2.740926 0.000000 6.909290 6.387796 6.865059 6.838836 4.871653 4.590604 4.066554 3.429505 5.541415 2.677289 4.767795 2.168323 3.765612 2.440435 1.095617 0.000000 7.122655 6.369386 6.565140 6.846464 4.856828 4.265556 4.383630 2.992876 5.061355 3.148103 5.241179 2.171788 3.038598 3.303979 1.099000 1.766832 0.000000 7.203066 6.392566 6.781626 6.611060 4.873747 4.112259 4.552427 2.753193 4.820828 3.368579 5.492544 2.170408 2.587233 3.665211 1.096829 1.772479 1.763656 0.000000 2.532491 3.324175 3.476803 4.377710 3.721477 5.013852 3.359295 5.809581 5.614418 4.457510 2.567910 5.598864 6.838790 4.681528 6.868248 6.987041 7.126247 7.745252 0.000000 1.480356 2.374464 2.693824 3.375135 3.010086 4.353903 2.913162 5.305439 4.874859 4.202741 2.214489 5.268192 6.327919 4.612926 6.652169 6.851741 7.018999 7.426974 1.052551 0.000000 3.243952 3.538517 3.298631 4.644253 3.743675 4.791673 3.545800 5.512186 5.333665 4.467028 3.106303 5.393609 6.449424 4.785741 6.599553 6.852930 6.654715 7.507479 1.400740 1.979219 0.000000 3.299797 3.219051 2.985815 4.317332 3.024796 3.908127 2.828552 4.500885 4.524753 3.597157 2.696181 4.388459 5.412864 4.021807 5.575460 5.906753 5.595528 6.472808 2.097696 2.345204 1.105845 0.000000 4.281550 4.624556 4.372438 5.736653 4.689700 5.673841 4.295609 6.228859 6.271905 5.000145 3.811375 5.948590 7.143453 5.128430 6.993891 7.158565 6.933967 7.975571 2.051524 2.911392 1.101760 1.775776 0.000000 3.409022 3.581197 3.040237 4.592880 4.091637 5.025879 4.242668 5.905393 5.353810 5.251343 3.922607 6.024274 6.760194 5.710541 7.287049 7.661109 7.301718 8.130081 2.103607 2.401434 1.108872 1.776124 1.773278 0.000000 1.8324033 0.5875591 0.5007653 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= 331 331 331 331 331 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -501.070166298804 -501.138419123434 -0.068252824630 -501.434079809359 -0.295660685925 -501.478314911998 -0.044235102640 -501.492502270232 -0.014187358234 -501.493549082135 -0.001046811903 -501.493615753809 -0.000066671674 -501.493617130888 -0.000001377078 -501.493617653163 -0.000000522276 -501.493617697093 -0.000000043930 -501.493617701482 -0.000000004389 -501.493617701632 -0.000000000150 -501.493617701662 -0.000000000031 -501.493617701687 -0.000000000024 -501.493617701662 0.000000000024 -501.493617702 15 4.992224380040e+02 -2.365122843496e+03 7.734230429212e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1337852389. IVT= 604891 IEndB= 604891 NGot= 5502926848 MDV= 4183371478 LenX= 4183371478 LenY= 4183261476 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT1128.600S 2024-04-22T14:53:01.000 -10.15127 -10.14983 -10.14726 -10.14707 -10.14211 -10.13720 -0.94820 -0.89229 -0.83074 -0.75032 -0.71823 -0.67256 -0.62710 -0.59627 -0.57849 -0.53861 -0.46928 -0.44959 -0.43945 -0.42342 -0.40329 -0.39617 -0.38930 -0.38543 -0.37969 -0.37611 -0.36528 -0.33402 -0.32523 -0.31724 -0.30811 -0.27971 -0.23150 -0.21893 -0.21395 -0.17633 -0.17009 0.00778 0.01396 0.02045 0.03255 0.03865 0.04734 0.05208 0.05696 0.06442 0.06544 0.07346 0.08382 0.08664 0.08801 0.09862 0.10544 0.10940 0.11949 0.12468 0.13035 0.14215 0.15084 0.15292 0.15777 0.16244 0.17203 0.17426 0.17922 0.18316 0.18991 0.19537 0.20143 0.21136 0.21384 0.21687 0.22114 0.22464 0.23182 0.23645 0.23973 0.24778 0.25348 0.25501 0.25777 0.26292 0.26539 0.27298 0.27439 0.27878 0.29043 0.29248 0.30094 0.30732 0.31663 0.32262 0.33084 0.33220 0.33842 0.34657 0.35273 0.35606 0.38014 0.39059 0.40422 0.41315 0.42267 0.43219 0.45150 0.46259 0.48654 0.49410 0.50031 0.50803 0.53516 0.54124 0.55511 0.56289 0.56631 0.58644 0.58974 0.59203 0.61791 0.62086 0.62317 0.63213 0.64943 0.65601 0.66378 0.66710 0.67906 0.68948 0.69457 0.70537 0.71264 0.72870 0.73435 0.73682 0.74345 0.74576 0.76278 0.77240 0.78063 0.79362 0.80162 0.85376 0.85744 0.89016 0.89298 0.91233 0.91844 0.94684 0.95118 0.97314 0.98143 1.00052 1.01199 1.03653 1.04951 1.05591 1.07397 1.08487 1.11236 1.11674 1.13291 1.14701 1.16476 1.18045 1.22727 1.25506 1.27444 1.32112 1.34542 1.36096 1.37988 1.38781 1.43701 1.45088 1.46205 1.49412 1.49610 1.51349 1.51842 1.53678 1.54839 1.56049 1.56677 1.57357 1.58669 1.60058 1.61187 1.62139 1.62613 1.64230 1.66742 1.67580 1.68256 1.69449 1.71028 1.71441 1.72393 1.74394 1.75096 1.75582 1.78199 1.80592 1.82860 1.84015 1.86630 1.87685 1.89678 1.91503 1.93273 1.94903 1.96801 1.97292 1.99427 2.01474 2.02596 2.05671 2.08545 2.11049 2.11519 2.15878 2.16235 2.18938 2.19607 2.19877 2.23094 2.26671 2.29463 2.32656 2.35060 2.40366 2.41660 2.42509 2.42693 2.44513 2.46671 2.48746 2.51573 2.52591 2.53797 2.55816 2.56607 2.58105 2.59979 2.62045 2.63832 2.68498 2.69246 2.71254 2.72482 2.73028 2.74224 2.77562 2.78771 2.80020 2.82042 2.84625 2.86618 2.89114 2.90955 2.92634 2.95196 2.95522 2.97788 2.98212 2.99954 3.03656 3.09790 3.11893 3.13265 3.15029 3.20482 3.22067 3.25309 3.26624 3.30050 3.35111 3.38855 3.40431 3.44750 3.47018 3.54565 3.60796 3.67000 3.74077 3.76147 3.80340 3.80927 3.82026 3.83914 3.96481 4.01245 4.09566 4.11779 4.17453 4.20035 4.31708 4.39809 4.87494 5.11156 5.20232 5.23961 5.50148 5.72527 5.85293 23.61476 23.86774 23.93339 23.94096 23.97886 24.00380 24.08968 24.12278 24.20646 49.97307 50.07240 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 O C H H C C C C H C H C H H C H H H O H C H H H -0.711239 -0.196448 0.088063 0.083920 0.348258 -0.327486 -0.043160 -0.278855 0.118554 -0.900140 0.143219 0.664075 0.119786 0.117840 -0.547691 0.139680 0.160938 0.141114 -0.539278 0.404458 -0.309427 0.114994 0.107256 0.101569 -1.00000 -0.9786 11.7783 5.8574 13.1908 -76.3510 -108.4583 -82.1732 -1.0870 4.5126 -13.2591 12.6432 -19.4641 6.8210 -1.0870 4.5126 -13.2591 -2.1834 147.8692 44.3251 7.9665 29.7472 16.4997 -10.1832 23.0779 55.4121 -6.1589 -698.3135 -2700.6213 -374.4559 61.7302 73.1805 19.3209 -174.0246 74.6698 -99.8769 -561.5024 -182.7459 -496.6579 -44.1834 42.7519 44.1391 GINC-KIMIK2188 EGARCIAP 2024-04-22T00:00:00.000 0 Single point -1 1 Version=EM64L-G09RevD.01 HF=-501.4936177 RMSD=4.708e-09 Dipole=-0.4228578,4.3988575,2.0522894 Quadrupole=9.3998939,-14.4711175,5.0712235,-0.8081872,3.3550352,-9.8578479 PG=C01 [X(C9H13O2)] 0 0.963593 -2.376259 -1.422941 0 1.632733 -1.427275 -0.724074 0 2.00009 -1.758462 0.289696 0 2.580693 -1.101369 -1.232502 0 0.864711 -0.120263 -0.441614 0 1.501679 0.997346 0.117122 0 -0.497245 -0.016906 -0.734672 0 0.802542 2.175238 0.376848 0 2.566442 0.943428 0.347122 0 -1.201502 1.162134 -0.469368 0 -0.993636 -0.889223 -1.14789 0 -0.568144 2.278793 0.088811 0 1.32337 3.030837 0.805675 0 -2.264484 1.21703 -0.702153 0 -1.331698 3.546804 0.399998 0 -2.272113 3.596456 -0.15994 0 -1.584344 3.61423 1.467436 0 -0.745777 4.440923 0.154475 0 -1.078274 -3.287441 -0.233807 0 -0.21668 -2.916431 -0.711166 0 -0.937998 -3.000422 1.130017 0 -0.792306 -1.923349 1.333932 0 -1.847787 -3.311834 1.667773 0 -0.089218 -3.531419 1.606684