Gaussian 09 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 39 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methylbutanoate) nosymm scf=maxcyc=512 332.22499999999985 0 2 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0011,-.0201,.9996;-.0193,-1.1667,.1162;-.0126,-.7093,-1.2388;-.1108,-2.542,.387;-.0565,-1.5983,-2.2963;-.1493,-3.4432,-.672;-.1675,-2.908,1.4057;-.1145,-2.9653,-1.9886;-.0545,-1.2743,-3.3298;-.2146,-4.5092,-.4965;-.0031,-.0467,2.4503;-.7571,.8871,3.1966;.746,-1.0083,3.1642;-.7625,.8514,4.5851;-1.3798,1.6083,2.6771;.7446,-1.0248,4.5539;1.366,-1.7143,2.6215;-.0081,-.0987,5.2926;-1.3693,1.5673,5.1339;1.3429,-1.7654,5.0782;.0206,1.1589,.1599;.1085,2.5233,.4823;.0216,.7526,-1.2112;.1516,3.4635,-.5423;.1582,2.8514,1.5142;.0701,1.6804,-2.2346;.1249,3.035,-1.8759;.0738,1.3951,-3.2793;.2141,4.5223,-.3267;.0125,-.1034,6.8002;.7569,.6093,7.1797;-.9576,.1908,7.2144;.2727,-1.0902,7.1956;.1715,4.0375,-2.9381;.1586,3.6447,-4.1091;.2208,5.2286,-2.6158;-.1568,-3.9277,-3.0873;-.2048,-5.1299,-2.8093;-.1416,-3.492,-4.243; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-84722.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=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 31 32 33 34 35 36 37 38 39 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 2 0 0 2 0 0 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 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 39 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= 650 RedAO= T EigKep= 1.19D-06 NBF= 650 NBsUse= 640 1.00D-06 EigRej= 9.14D-07 NBFU= 640 Grimme-D3 -0.0384075318 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 0 0 0 0 0 0 0 0 0 332.22499999999985 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0011,-.0201,.9996;-.0193,-1.1667,.1162;-.0126,-.7093,-1.2388;-.1108,-2.542,.387;-.0565,-1.5983,-2.2963;-.1493,-3.4433,-.672;-.1675,-2.908,1.4057;-.1145,-2.9653,-1.9886;-.0545,-1.2743,-3.3298;-.2146,-4.5092,-.4964;-.0031,-.0467,2.4503;-.7571,.8871,3.1966;.746,-1.0083,3.1642;-.7625,.8514,4.5851;-1.3798,1.6083,2.6771;.7446,-1.0248,4.5539;1.366,-1.7143,2.6215;-.0081,-.0987,5.2926;-1.3693,1.5672,5.1339;1.3429,-1.7654,5.0782;.0206,1.1589,.1599;.1085,2.5233,.4823;.0216,.7526,-1.2112;.1516,3.4635,-.5423;.1582,2.8514,1.5142;.0701,1.6804,-2.2346;.1249,3.035,-1.8759;.0738,1.3951,-3.2793;.2141,4.5223,-.3267;.0125,-.1034,6.8002;.7569,.6093,7.1797;-.9575,.1908,7.2144;.2727,-1.0902,7.1956;.1715,4.0375,-2.9381;.1586,3.6447,-4.1091;.2208,5.2286,-2.6158;-.1567,-3.9277,-3.0873;-.2048,-5.1299,-2.8094;-.1416,-3.492,-4.243; 0.000000 1.447587 0.000000 2.342163 1.430155 0.000000 2.597539 1.404649 2.451866 0.000000 3.654728 2.451113 1.382224 2.844976 0.000000 3.812408 2.412638 2.795405 1.391197 2.459825 0.000000 2.921088 2.171823 3.442617 1.083898 3.928424 2.145629 0.000000 4.197179 2.770200 2.379460 2.413049 1.402371 1.401067 3.395168 0.000000 4.507683 3.447826 2.166319 3.927460 1.083061 3.431782 5.010635 2.159152 0.000000 4.736693 3.403803 3.877009 2.159039 3.426075 1.082314 2.486814 2.149488 4.303307 0.000000 1.450956 2.588965 3.748179 3.239600 4.994085 4.615940 3.050461 5.313590 5.909211 5.351844 0.000000 2.494225 3.775066 4.772373 4.479920 6.069602 5.838445 4.237665 6.491497 6.910732 6.561488 1.413286 0.000000 2.494074 3.146646 4.477926 3.286209 5.550668 4.631165 2.745169 5.578707 6.548555 5.155586 1.412630 2.419267 0.000000 3.767604 4.959429 6.075853 5.437203 7.338478 6.815953 4.959412 7.628885 8.225840 7.406650 2.437315 1.388972 2.784400 0.000000 2.714099 4.013691 4.751335 4.907060 6.063720 6.184558 4.845918 6.654856 6.793264 6.989493 2.164599 1.085155 3.406232 2.143348 0.000000 3.768069 4.505169 5.850477 4.516180 6.920675 5.827343 3.780122 6.878020 7.927945 6.210224 2.437351 2.784357 1.389728 2.406755 3.868827 0.000000 2.714765 2.914685 4.220480 2.803322 5.120709 4.016533 2.292282 5.000948 6.134212 4.475620 2.164427 3.406712 1.085115 3.869018 4.310665 2.143772 0.000000 4.293743 5.285463 6.559925 5.481327 7.735848 6.839826 4.798547 7.825898 8.702278 7.280728 2.842787 2.434375 2.434348 1.404436 3.411117 1.403555 3.410785 0.000000 4.635088 5.871486 6.901822 6.403297 8.182465 7.765462 5.947429 8.535113 9.024237 8.364081 3.416570 2.142587 3.871352 1.087103 2.457130 3.394623 4.956082 2.157141 0.000000 4.635534 5.180355 6.546617 4.972286 7.508031 6.173117 4.132115 7.314626 8.537477 6.405562 3.416436 3.871298 2.143141 3.394732 4.955833 1.087010 2.457407 2.156254 4.297218 0.000000 1.447617 2.326406 2.334094 3.710196 3.693446 4.679867 4.257624 4.652253 4.254874 5.710891 2.588437 3.146425 3.774770 4.504429 2.915390 4.959793 4.015574 5.284595 5.180660 5.872856 0.000000 2.597754 3.710327 3.664253 5.070900 4.973493 6.082646 5.516143 6.023235 5.383281 7.107652 3.238889 3.285359 4.480092 4.515154 2.805275 5.437946 4.910683 5.479726 4.973466 6.406248 1.404675 0.000000 2.342071 2.333977 1.462562 3.664156 2.590406 4.233782 4.503766 3.800683 2.932911 5.315384 3.747850 4.478078 4.771812 5.849939 4.220849 6.076036 4.752127 6.559391 6.546693 6.902466 1.430107 2.451746 0.000000 3.812619 4.679948 4.233781 6.082630 5.361192 6.914549 6.670285 6.594863 5.500845 7.981295 4.615302 4.630598 5.838514 5.826510 4.018927 6.816667 6.188201 6.838147 6.174779 7.768611 2.412742 1.391251 2.795304 0.000000 2.921592 4.258099 4.504151 5.516479 5.862301 6.670621 5.769650 6.795440 6.366370 7.639435 3.049818 2.743458 4.238548 3.778608 2.294168 4.960677 4.850851 4.796546 4.133335 5.951588 2.171998 1.083984 3.442671 2.145643 0.000000 3.654655 3.693281 2.590234 4.973350 3.281787 5.361143 5.861879 4.655888 3.153610 6.435381 4.993620 5.550734 6.069008 6.920098 5.121738 7.338646 6.065031 7.734951 7.508592 8.183588 2.451097 2.844836 1.382191 2.459656 3.928388 0.000000 4.197390 4.652312 3.800662 6.023242 4.655923 6.594900 6.795153 6.006142 4.551465 7.676856 5.313155 5.578662 6.491316 6.877496 5.003004 7.629432 6.657563 7.824668 7.316049 8.537480 2.770416 2.413145 2.379513 1.401062 3.395265 1.402334 0.000000 4.507458 4.254505 2.932484 5.382967 3.153337 5.500629 6.365825 4.551258 2.672870 6.533616 5.908722 6.548680 6.909926 7.927375 6.134948 8.225823 6.793909 8.701473 8.537815 9.024862 3.447724 3.927302 2.166192 3.431628 5.010588 1.083036 2.159082 0.000000 4.736927 5.711004 5.315392 7.107663 6.435433 7.981317 7.639122 7.676836 6.533820 9.043298 5.351129 5.154711 6.561752 6.209222 4.478286 7.407518 6.993843 7.278666 6.407609 8.367989 3.403885 2.159078 3.876905 1.082307 2.486736 3.425917 2.149436 4.303182 0.000000 5.801219 6.768130 8.061870 6.862260 9.218811 8.186285 6.082697 9.243886 10.197634 8.526680 4.350292 3.815702 3.817993 2.533604 4.676292 2.535926 4.678545 1.507735 2.734384 2.738184 6.759204 6.842843 8.057041 8.164165 6.057519 9.209340 9.226974 10.190456 8.498806 0.000000 6.258170 7.324623 8.555867 7.538162 9.763744 8.882251 6.823884 9.879009 10.707728 9.277211 4.834810 4.270247 4.329059 3.016558 5.082967 3.092818 5.152453 2.155833 3.102215 3.224759 7.079682 6.995674 8.424342 8.254807 6.122377 9.499870 9.396179 10.510723 8.482466 1.098193 0.000000 6.291509 7.287494 8.553374 7.402558 9.719407 8.720974 6.630837 9.765577 10.683705 9.060874 4.864562 4.082657 4.554529 2.718062 4.772227 3.384273 5.488472 2.162993 2.528355 3.698961 7.187486 7.204047 8.500930 8.491568 6.388732 9.620700 9.586198 10.612812 8.775109 1.095060 1.765149 0.000000 6.293740 7.085867 8.447876 6.972195 9.511249 8.222826 6.084529 9.381661 10.532094 8.431783 4.866542 4.578536 4.059918 3.414206 5.516273 2.684381 4.744233 2.164159 3.742863 2.466716 7.390785 7.625854 8.610148 8.979218 6.915803 9.830876 9.966582 10.767574 9.385588 1.094528 1.767252 1.776204 0.000000 5.656742 6.037276 5.045158 7.377350 5.676815 7.823004 8.198963 7.072633 5.330967 8.897028 6.763546 6.958502 7.939000 8.223192 6.311749 9.060022 8.088168 9.213243 8.580956 9.965311 4.231581 3.741060 3.714171 2.463678 4.607568 2.461891 1.461249 2.666172 2.656343 10.583266 10.698814 10.915322 11.357624 0.000000 6.289219 6.405781 5.217756 7.652591 5.551698 7.883326 8.570677 6.947128 4.984842 8.926175 7.528460 7.862243 8.654235 9.178165 7.250264 9.858680 8.687729 10.120859 9.595978 10.727470 4.941874 4.726575 4.096390 3.571413 5.678955 2.716590 2.315114 2.399270 3.883265 11.536078 11.705045 11.891005 12.256780 1.235202 0.000000 6.377203 6.958549 6.099955 8.337180 6.840010 8.894725 9.084454 8.224681 6.547719 9.975293 7.317386 7.320397 8.519559 8.484043 6.609383 9.528012 8.771786 9.538066 8.717324 10.458194 4.930183 4.114527 4.695445 2.723931 4.765690 3.571757 2.316965 3.893312 2.395604 10.822840 10.843302 11.108581 11.670234 1.234912 2.177734 0.000000 5.656545 4.231353 3.714236 3.740782 2.462049 2.463393 4.607263 1.461240 2.666458 2.655956 6.763938 7.939131 6.958434 9.059367 8.085265 8.223544 6.309352 9.214483 9.962586 8.579069 6.037362 7.377508 5.045427 7.823206 8.199371 5.677135 7.072934 5.331203 8.897253 10.602687 11.261923 11.123332 10.675880 7.973350 7.647506 9.176195 0.000000 6.376541 4.929541 4.695239 4.113800 3.571765 2.723257 4.764968 2.316799 3.893548 2.394768 7.317373 8.519442 7.319558 9.527066 8.768438 8.483539 6.605126 9.539094 10.454844 8.713740 6.958254 8.336965 6.099928 8.894626 9.084444 6.840119 8.224764 6.547827 9.975215 10.846989 11.560504 11.373325 10.800317 9.176056 8.877796 10.369080 1.234889 0.000000 6.289574 4.942113 4.096939 4.726603 2.717124 3.571312 5.678853 2.315286 2.399985 3.882885 7.529244 8.654617 7.862819 9.858264 8.685271 9.179173 7.249417 10.122275 10.725180 9.595329 6.406489 7.653401 5.218668 7.884207 8.571718 5.552724 6.948104 4.985815 8.927096 11.552438 12.169901 12.062369 11.695401 7.648142 7.144240 8.878502 1.235191 2.177663 0.000000 0.1918684 0.1523822 0.0860629 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= 646 648 648 648 648 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1179.83833077947 -1180.08553256590 -0.247201786433 -1180.48809094985 -0.402558383942 -1180.51201825755 -0.023927307707 -1180.52785504564 -0.015836788089 -1180.53070532928 -0.002850283639 -1180.53086812125 -0.000162791966 -1180.53090393682 -0.000035815573 -1180.53091664950 -0.000012712677 -1180.53092437219 -0.000007722694 -1180.53092665030 -0.000002278110 -1180.53092722590 -0.000000575601 -1180.53092734920 -0.000000123300 -1180.53092739282 -0.000000043616 -1180.53092739867 -0.000000005856 -1180.53092740062 -0.000000001950 -1180.53092740097 -0.000000000347 -1180.53092740105 -0.000000000077 -1180.53092740106 -0.000000000008 -1180.53092740116 -0.000000000105 -1180.53092740098 0.000000000186 -1180.53092740101 -0.000000000035 -1180.53092740110 -0.000000000085 -1180.53092740 23 0.7696 1.175629620212e+03 -6.911074775614e+03 2.474426383806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1657516 IEndB= 1657516 NGot= 5502926848 MDV= 5501990153 LenX= 5501990153 LenY= 5501532501 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. Fock matrices will be formed incrementally for 20 cycles. 0.7696 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 31 32 33 34 35 36 37 38 39 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H N O O N O O 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 14 17 17 14 17 17 0.03011 -0.01972 0.00437 0.00773 -0.00800 -0.00759 -0.00179 0.00966 0.00065 0.00037 -0.01804 0.01231 0.01246 -0.00564 -0.00128 -0.00572 -0.00130 0.00715 0.00068 0.00069 -0.01971 0.00772 0.00435 -0.00758 -0.00179 -0.00800 0.00966 0.00065 0.00037 -0.00322 0.00356 0.00107 0.00073 -0.00590 0.00226 0.00126 -0.00591 0.00126 0.00226 33.84770 -22.16990 4.91138 8.69323 -8.99761 -8.52896 -8.01151 10.86236 2.92294 1.64453 -20.28481 13.84371 14.00819 -6.34440 -5.70982 -6.42738 -5.81141 8.03802 3.03096 3.07794 -22.15940 8.68315 4.89531 -8.52545 -8.00760 -8.99092 10.85410 2.92108 1.64286 -3.62549 15.92225 4.76641 3.28307 -1.90699 -1.37070 -0.76320 -1.90816 -0.76411 -1.37158 12.07770 -7.91077 1.75250 3.10196 -3.21057 -3.04334 -2.85871 3.87596 1.04298 0.58681 -7.23812 4.93978 4.99847 -2.26384 -2.03741 -2.29345 -2.07366 2.86817 1.08152 1.09828 -7.90702 3.09836 1.74677 -3.04209 -2.85731 -3.20818 3.87301 1.04231 0.58621 -1.29367 5.68146 1.70077 1.17148 -0.68046 -0.48910 -0.27233 -0.68088 -0.27265 -0.48941 11.29038 -7.39508 1.63826 2.89975 -3.00128 -2.84495 -2.67235 3.62329 0.97499 0.54856 -6.76628 4.61777 4.67263 -2.11626 -1.90459 -2.14394 -1.93848 2.68120 1.01102 1.02669 -7.39158 2.89639 1.63290 -2.84379 -2.67105 -2.99905 3.62054 0.97437 0.54800 -1.20933 5.31109 1.58990 1.09511 -0.63610 -0.45722 -0.25458 -0.63649 -0.25488 -0.45751 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 31 32 33 34 35 36 37 38 39 0.544962 -0.058560 0.106819 0.131249 -0.052972 -0.027639 -0.002962 0.141259 -0.002843 -0.002499 -0.010259 0.004791 0.005771 -0.017720 -0.001315 -0.018744 -0.001295 0.052336 -0.001068 -0.001033 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