Gaussian 09 15-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 30 (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=512 168.10520000000002 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4605,-1.6841,-1.2594;1.2317,-.9335,-.4042;1.2784,-1.3465,.6344;2.302,-.9018,-.7195;.7879,.5244,-.2555;1.5827,1.459,.4242;-.4273,.9632,-.7868;1.1758,2.784,.57;2.5394,1.1425,.8396;-.8381,2.2918,-.6375;-1.0505,.2388,-1.301;-.0476,3.226,.0411;1.8155,3.4906,1.0971;-1.7911,2.6085,-1.059;-.497,4.6585,.2227;-1.3145,4.912,-.461;-.8566,4.841,1.2448;.3235,5.3639,.043;-1.9834,-2.0534,-.444;-1.0176,-1.9096,-.7515;-2.0371,-1.6999,.9174;-1.6939,-.6679,1.1037;-3.0789,-1.7698,1.2615;-1.4345,-2.3683,1.5583;1.2367,-4.1036,-.7494;.9656,-3.1602,-1.0296;.3609,-4.4407,.3009;-.6881,-4.1981,.07;.4293,-5.5213,.4955;.6059,-3.9244,1.2502; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25089.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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 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 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 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 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 30 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= 388 RedAO= T EigKep= 1.52D-06 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Grimme-D3 -0.0266936867 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.4605,-1.6841,-1.2594;1.2317,-.9335,-.4042;1.2784,-1.3465,.6344;2.3021,-.9018,-.7195;.7879,.5244,-.2555;1.5827,1.459,.4242;-.4273,.9632,-.7868;1.1758,2.784,.57;2.5394,1.1425,.8396;-.8381,2.2918,-.6376;-1.0505,.2388,-1.301;-.0476,3.226,.0411;1.8155,3.4906,1.0971;-1.7911,2.6085,-1.059;-.497,4.6584,.2227;-1.3145,4.912,-.461;-.8566,4.841,1.2448;.3235,5.3639,.043;-1.9834,-2.0534,-.444;-1.0176,-1.9096,-.7515;-2.0371,-1.6999,.9174;-1.6939,-.6679,1.1037;-3.0789,-1.7698,1.2615;-1.4345,-2.3683,1.5583;1.2367,-4.1036,-.7494;.9656,-3.1602,-1.0296;.3609,-4.4407,.3009;-.6881,-4.1981,.07;.4293,-5.5213,.4955;.6059,-3.9244,1.2502; 0.000000 1.374572 0.000000 2.090382 1.118699 0.000000 2.072395 1.116321 1.754688 0.000000 2.447940 1.531207 2.129028 2.131179 0.000000 3.738024 2.556084 2.829730 2.720032 1.402580 0.000000 2.831887 2.548753 3.203725 3.306366 1.396983 2.398488 0.000000 4.880799 3.843462 4.132235 4.064020 2.436746 1.393760 2.779622 0.000000 4.088731 2.750889 2.797788 2.581931 2.156227 1.089937 3.388085 2.150962 0.000000 4.228545 3.839400 4.397081 4.479502 2.431752 2.771516 1.398646 2.399190 3.861404 0.000000 2.445913 2.717897 3.417996 3.588699 2.134070 3.376239 1.085078 3.864557 4.276275 2.167922 0.000000 5.104769 4.374556 4.797715 4.810208 2.843385 2.434610 2.439278 1.404225 3.416346 1.399351 3.424944 0.000000 5.845269 4.708306 4.888791 4.778089 3.418224 2.152834 3.868805 1.089250 2.470621 3.389387 4.953712 2.157895 0.000000 4.851451 4.702373 5.285050 5.402926 3.411832 3.860627 2.154359 3.389256 4.950531 1.089155 2.494506 2.152057 4.293594 0.000000 6.583425 5.886570 6.275404 6.295924 4.355475 3.821343 3.831342 2.536221 4.686388 2.541177 4.707568 1.512224 2.734246 2.742235 0.000000 6.877248 6.376239 6.862320 6.851723 4.869633 4.593568 4.060361 3.434056 5.545544 2.669028 4.755412 2.167841 3.774224 2.427114 1.095444 0.000000 7.112129 6.358060 6.573820 6.842119 4.856760 4.249897 4.398762 2.969324 5.037418 3.168917 5.262926 2.170587 2.997541 3.341383 1.098738 1.767598 0.000000 7.168635 6.378290 6.803740 6.614751 4.870904 4.120632 4.540793 2.767700 4.833738 3.354149 5.473629 2.169852 2.616576 3.643914 1.096873 1.772304 1.763581 0.000000 2.602693 3.404748 3.507411 4.446039 3.789534 5.080143 3.411529 5.865902 5.684874 4.497757 2.618949 5.644008 6.895155 4.706248 6.906729 6.997475 7.187091 7.783008 0.000000 1.579146 2.476408 2.740350 3.469432 3.070872 4.414917 2.933018 5.346705 4.949740 4.206782 2.217833 5.286198 6.372347 4.594190 6.660316 6.834265 7.041434 7.438679 1.023706 0.000000 3.313142 3.608164 3.346270 4.705840 3.782038 4.829606 3.547886 5.527061 5.388005 4.448474 3.106911 5.384294 6.466592 4.746472 6.578984 6.792584 6.654616 7.498938 1.407533 1.966850 0.000000 3.355323 3.301958 3.084616 4.398417 3.070505 3.965020 2.799696 4.520501 4.611769 3.538905 2.649180 4.359100 5.441434 3.927022 5.529780 5.807518 5.573926 6.448035 2.097305 2.332555 1.103429 0.000000 4.346268 4.696285 4.422494 5.799387 4.745211 5.732133 4.323858 6.270377 6.342403 5.012431 3.836044 5.969653 7.187149 5.119880 7.004868 7.122298 6.974378 7.996944 2.046779 2.884563 1.099386 1.776953 0.000000 3.463907 3.608068 3.042549 4.615272 4.073873 5.003774 4.196722 5.859692 5.351134 5.185926 3.888413 5.960014 6.715827 5.634388 7.213731 7.556108 7.239202 8.073009 2.099910 2.391495 1.104887 1.779155 1.774964 0.000000 2.591620 3.188756 3.085144 3.374504 4.675808 5.695489 5.333112 7.013034 5.634125 6.724401 4.938812 7.483108 7.836850 7.369920 8.984626 9.374008 9.400165 9.544350 3.829549 3.145676 4.390169 4.881157 5.302308 3.933376 0.000000 1.576931 2.328056 2.481229 2.642471 3.769189 4.881689 4.359018 6.159221 4.948162 5.755923 3.961233 6.554109 7.034105 6.393602 8.052230 8.407258 8.515375 8.615255 3.203814 2.360993 3.865174 4.223162 4.851850 3.617276 1.020812 0.000000 3.169119 3.681774 3.244557 4.163333 5.014360 6.026108 5.568284 7.275448 6.017372 6.902469 5.143492 7.681961 8.102823 7.494771 9.139812 9.532040 9.408621 9.808039 3.427745 3.068205 3.693547 4.370378 4.459625 3.016443 1.408466 1.943124 0.000000 3.067063 3.816759 3.509604 4.519973 4.958449 6.106094 5.238363 7.243834 6.287422 6.530026 4.657979 7.451721 8.151039 6.987200 8.859900 9.147003 9.116626 9.615370 2.557632 2.453645 2.962889 3.813408 3.609969 2.473869 2.094109 2.240819 1.101158 0.000000 4.219603 4.743492 4.262531 5.130636 6.102692 7.075265 6.665313 8.339073 6.998396 7.995890 6.212580 8.772077 9.137732 8.569769 10.225439 10.621174 10.468591 10.895105 4.327842 4.085688 4.567759 5.332277 5.193065 3.813712 2.052221 2.861590 1.100138 1.783460 0.000000 3.367264 3.474732 2.734390 3.986595 4.700193 5.533244 5.394912 6.766776 5.438817 6.655024 5.156008 7.281286 7.514574 7.331924 8.714180 9.203126 8.886510 9.370648 3.616000 3.271382 3.470559 3.989370 4.268506 2.584442 2.104375 2.431307 1.108108 1.772695 1.775077 0.000000 1.4571689 0.3346252 0.2967034 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -616.804198221209 -616.955761683441 -0.151563462232 -617.251737521402 -0.295975837961 -617.281002648478 -0.029265127076 -617.285551856557 -0.004549208079 -617.286061636749 -0.000509780192 -617.286098455006 -0.000036818257 -617.286098933373 -0.000000478367 -617.286099104681 -0.000000171308 -617.286099113492 -0.000000008811 -617.286099116474 -0.000000002982 -617.286099116548 -0.000000000073 -617.286099116621 -0.000000000073 -617.286099116552 0.000000000069 -617.286099117 14 6.145702569393e+02 -3.051058124301e+03 1.022024198190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2880832821. IVT= 754307 IEndB= 754307 NGot= 2952790016 MDV= 104439399 LenX= 104439399 LenY= 104278157 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= 75466 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT1325.600S 2024-05-15T10:16:13.000 -10.16810 -10.15999 -10.15158 -10.15092 -10.14874 -10.14855 -10.14604 -10.13982 -0.96126 -0.95586 -0.90108 -0.83280 -0.75282 -0.72006 -0.67574 -0.63504 -0.63025 -0.60219 -0.58099 -0.54196 -0.47304 -0.46473 -0.45071 -0.44043 -0.42566 -0.40499 -0.40123 -0.39666 -0.39180 -0.39149 -0.38525 -0.38110 -0.37781 -0.36799 -0.34301 -0.32731 -0.32083 -0.31107 -0.29283 -0.28692 -0.23381 -0.23074 -0.22123 -0.21716 -0.19145 -0.18298 0.00674 0.01203 0.02043 0.03076 0.03642 0.04477 0.04555 0.05226 0.06073 0.06473 0.06769 0.07424 0.08017 0.08309 0.08699 0.09036 0.09988 0.10287 0.10961 0.11400 0.12568 0.12923 0.13569 0.13970 0.14409 0.15483 0.15655 0.16150 0.17012 0.17220 0.17422 0.18528 0.18757 0.18973 0.19589 0.20025 0.20497 0.20991 0.21241 0.22028 0.22086 0.22720 0.23204 0.23615 0.23668 0.24033 0.24491 0.25055 0.25192 0.25751 0.26107 0.26122 0.26387 0.26730 0.27375 0.27690 0.28191 0.28849 0.29604 0.30128 0.30796 0.31144 0.31909 0.32497 0.32850 0.33312 0.33769 0.34560 0.35304 0.35449 0.35996 0.36866 0.37983 0.38988 0.39084 0.41527 0.41896 0.43054 0.43971 0.44988 0.45847 0.46705 0.48526 0.49399 0.49615 0.50679 0.52484 0.54169 0.54563 0.55824 0.55977 0.57663 0.58311 0.58588 0.59246 0.59900 0.60481 0.62154 0.63042 0.63322 0.64940 0.65518 0.65823 0.66683 0.67286 0.67592 0.68388 0.69152 0.69661 0.70115 0.71278 0.72230 0.73411 0.73967 0.74093 0.74518 0.74818 0.75322 0.76387 0.77136 0.78267 0.79056 0.80165 0.80872 0.86099 0.87781 0.89432 0.89605 0.91474 0.93291 0.94657 0.96165 0.97403 0.98061 0.99424 1.00240 1.02208 1.03789 1.04414 1.05186 1.06470 1.08301 1.09309 1.09987 1.11816 1.12313 1.15107 1.15680 1.16500 1.17148 1.18324 1.22290 1.23929 1.28704 1.29821 1.31530 1.33160 1.35116 1.35424 1.37995 1.41845 1.43272 1.45813 1.47687 1.49248 1.49436 1.51039 1.51600 1.52244 1.53454 1.54255 1.55689 1.55761 1.56139 1.57351 1.57453 1.57784 1.60279 1.60930 1.61557 1.61829 1.62637 1.63101 1.64845 1.66579 1.67867 1.69105 1.69984 1.70845 1.72143 1.72189 1.72679 1.73204 1.74622 1.75892 1.76015 1.77287 1.79588 1.80623 1.84132 1.84663 1.87270 1.88387 1.89988 1.90853 1.91832 1.94150 1.95462 1.97184 1.98752 1.99647 2.01575 2.03330 2.03697 2.07856 2.09933 2.10081 2.11438 2.12427 2.16605 2.17777 2.18148 2.19753 2.20053 2.21865 2.23798 2.26924 2.29281 2.32091 2.34195 2.40488 2.41155 2.42395 2.42956 2.43832 2.44564 2.46740 2.47433 2.51351 2.52294 2.53075 2.53508 2.54745 2.55512 2.56462 2.57129 2.57606 2.60075 2.62012 2.63231 2.64605 2.68579 2.68920 2.71134 2.71991 2.73107 2.73431 2.76921 2.77840 2.79681 2.80254 2.81132 2.83607 2.84536 2.87169 2.90069 2.91388 2.93144 2.95117 2.95913 2.96959 2.98297 3.01562 3.03146 3.05636 3.07909 3.11585 3.13062 3.13598 3.14258 3.17295 3.21240 3.22812 3.24204 3.26302 3.26746 3.31453 3.35281 3.35578 3.37632 3.38028 3.44153 3.47473 3.54470 3.60793 3.67152 3.74950 3.77442 3.78553 3.80591 3.81274 3.82498 3.83733 3.84103 3.95050 3.95942 4.01367 4.09611 4.10831 4.13208 4.17508 4.20521 4.32177 4.40939 4.87605 5.07914 5.12222 5.25059 5.29613 5.48190 5.49306 5.74444 5.75252 5.79024 23.62101 23.89574 23.93921 23.94158 23.94306 23.97871 24.00628 24.09015 24.12293 24.20675 49.96859 49.98389 50.09747 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 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.727334 -0.388719 0.106922 0.110648 0.464288 -0.376881 0.065660 -0.256250 0.120453 -0.953954 0.142022 0.655901 0.121203 0.118870 -0.510575 0.139937 0.161202 0.143459 -0.499683 0.425379 -0.336968 0.126722 0.116620 0.105917 -0.501651 0.366507 -0.285161 0.134248 0.112393 0.098826 -1.00000 -0.6849 10.9039 6.2470 12.5853 -96.0401 -122.1060 -94.3702 4.7049 2.6363 -14.0288 8.1320 -17.9339 9.8019 4.7049 2.6363 -14.0288 -0.7040 163.3035 39.9223 -42.3377 44.5607 22.8727 -8.6242 17.6193 62.7468 -0.8717 -903.5105 -4597.8239 -381.3518 1.6435 16.1805 186.3227 -237.9439 27.8225 -91.2225 -949.6128 -206.3405 -803.5556 -55.9944 60.9927 10.3256 GINC-KIMIK2128 EGARCIAP 2024-05-15T00:00:00.000 0 Single point -1 1 Version=EM64L-G09RevD.01 HF=-617.2860991 RMSD=9.088e-09 Dipole=-0.217157,4.0485146,2.2146638 Quadrupole=6.0459525,-13.3334061,7.2874536,3.497977,1.9599974,-10.4300825 PG=C01 [X(C10H17O3)] 0 0.460506 -1.684093 -1.259439 0 1.231663 -0.933545 -0.404195 0 1.278371 -1.346488 0.63445 0 2.302052 -0.901776 -0.719522 0 0.787888 0.524382 -0.255511 0 1.582741 1.458958 0.4242 0 -0.427335 0.963158 -0.786801 0 1.175756 2.783971 0.570047 0 2.53945 1.142531 0.839586 0 -0.838086 2.291773 -0.637552 0 -1.050524 0.23881 -1.300951 0 -0.04762 3.22601 0.041085 0 1.815514 3.490628 1.097124 0 -1.791137 2.608518 -1.059007 0 -0.497009 4.658445 0.222744 0 -1.314477 4.911998 -0.460962 0 -0.856568 4.840967 1.244815 0 0.323462 5.363895 0.043027 0 -1.983399 -2.05341 -0.443999 0 -1.017611 -1.909632 -0.751498 0 -2.037136 -1.6999 0.917358 0 -1.693871 -0.667903 1.103655 0 -3.078926 -1.769842 1.261496 0 -1.434469 -2.36832 1.558282 0 1.236707 -4.103561 -0.749359 0 0.965588 -3.160169 -1.029649 0 0.360853 -4.440683 0.300881 0 -0.688137 -4.198076 0.069992 0 0.429328 -5.521294 0.495544 0 0.60591 -3.924373 1.250236