Gaussian 09 31-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 35 35 (5D, 7F) 6-311+G(d,p) RCAM-B3LYP TD-FC 6-311+G(d,p) SP #p td=nstates=66 cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm) nosymm scf=maxcyc=512 empiricaldispersion=gd3 240.21399999999988 1 1 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/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/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/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;s8;/rC:-.0049,-.0033,-.0935;-.0283,-1.1705,-.9587;-.0215,-.7318,-2.3133;-.1601,-2.5311,-.6549;-.0879,-1.6396,-3.349;-.2123,-3.4521,-1.7081;-.2433,-2.8753,.3694;-.1702,-3.0133,-3.0321;-.0899,-1.3161,-4.3849;-.3021,-4.5112,-1.4917;-.0072,-.0084,1.3367;-.7054,.9891,2.0692;.6893,-1.0104,2.0633;-.7161,.9668,3.4517;-1.2993,1.7252,1.5398;.7021,-.9943,3.4469;1.2778,-1.748,1.5302;-.0028,-.0134,4.1694;-1.2884,1.7135,3.994;1.2693,-1.7478,3.9852;.0238,1.171,-.949;.1523,2.5293,-.6335;.0266,.7434,-2.3072;.2115,3.4587,-1.6789;.2273,2.8657,.3941;.1,1.6594,-3.3351;.1792,3.0306,-3.0067;.1094,1.3441,-4.3735;.2988,4.5161,-1.4535;.0238,.0088,5.6712;.7665,.7386,6.0211;-.9442,.3126,6.0821;.2959,-.9655,6.0862;.2366,3.7628,-3.8063;-.2223,-3.7391,-3.8379; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-398284.inp" -scrdir="/scratch/" nprocshared=36 mem=41GB chk=UVfl_cat_MeButa #p td=nstates=66 cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate, 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=9,16=1,25=1,30=1,70=2201,72=132,74=-40,124=31/1,2,8,3 4//1 5/5=2,7=512,38=5,53=132/2 8/6=1,10=2,108=66/1 9/41=66,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 UV/Vis 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 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 1 1 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 1.0078250 1.0078250 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 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 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 35 1.00e+00 60 F IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 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= 530 RedAO= T EigKep= 1.40D-06 NBF= 530 NBsUse= 521 1.00D-06 EigRej= 9.21D-07 NBFU= 521 Grimme-D3 -0.0214346503 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 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/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/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/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;s8;/rC:-.0049,-.0033,-.0935;-.0283,-1.1705,-.9587;-.0215,-.7318,-2.3133;-.1601,-2.5311,-.6549;-.0879,-1.6396,-3.349;-.2123,-3.4521,-1.7081;-.2433,-2.8753,.3694;-.1702,-3.0133,-3.0321;-.0899,-1.3161,-4.3849;-.3021,-4.5112,-1.4917;-.0072,-.0084,1.3367;-.7054,.9891,2.0692;.6893,-1.0104,2.0633;-.7161,.9668,3.4517;-1.2993,1.7252,1.5398;.7021,-.9943,3.4469;1.2778,-1.748,1.5302;-.0028,-.0134,4.1694;-1.2884,1.7135,3.994;1.2693,-1.7478,3.9852;.0238,1.171,-.949;.1523,2.5293,-.6335;.0266,.7434,-2.3072;.2115,3.4587,-1.6789;.2273,2.8657,.3941;.1,1.6594,-3.3351;.1792,3.0306,-3.0067;.1094,1.3441,-4.3735;.2988,4.5161,-1.4535;.0238,.0088,5.6712;.7665,.7386,6.0211;-.9442,.3126,6.0821;.2959,-.9655,6.0862;.2366,3.7628,-3.8063;-.2223,-3.7391,-3.8379; 0.000000 1.453038 0.000000 2.336338 1.423901 0.000000 2.594030 1.400338 2.450898 0.000000 3.644515 2.436658 1.378809 2.838691 0.000000 3.813675 2.408595 2.793310 1.400073 2.448105 0.000000 2.918844 2.171774 3.441060 1.083829 3.921476 2.156346 0.000000 4.209862 2.777667 2.396666 2.425668 1.412192 1.395481 3.405158 0.000000 4.488509 3.429900 2.153511 3.923564 1.085274 3.426817 5.005882 2.171908 0.000000 4.729078 3.394020 3.877787 2.154324 3.426571 1.084676 2.478582 2.152647 4.315614 0.000000 1.430280 2.572865 3.721068 3.217711 4.962187 4.601275 3.034831 5.304973 5.869767 5.325544 0.000000 2.480511 3.780223 4.757696 4.484371 6.053769 5.851082 4.246894 6.506089 6.881018 6.564710 1.420910 0.000000 2.479489 3.110106 4.442667 3.228395 5.503882 4.582366 2.686403 5.541981 6.502295 5.086862 1.420154 2.437815 0.000000 3.743722 4.948957 6.050037 5.422941 7.310071 6.812029 4.948276 7.627523 8.186336 7.390301 2.434462 1.382694 2.795006 0.000000 2.707543 4.030178 4.745105 4.922390 6.057173 6.207600 4.863016 6.680611 6.768623 7.005437 2.171628 1.083861 3.422199 2.137842 0.000000 3.743901 4.469202 5.811432 4.464288 6.872044 5.783661 3.728621 6.842152 7.878356 6.145423 2.434757 2.795210 1.383791 2.420251 3.877931 0.000000 2.706640 2.869506 4.182516 2.730480 5.067901 3.951051 2.220799 4.951001 6.086530 4.388941 2.171389 3.422777 1.083829 3.877915 4.324867 2.138515 0.000000 4.262929 5.257028 6.522407 5.443984 7.692708 6.812705 4.763149 7.803141 8.653364 7.236498 2.832655 2.430939 2.430748 1.408844 3.408552 1.407503 3.407942 0.000000 4.615532 5.868095 6.882401 6.395486 8.161170 7.768903 5.940295 8.541685 8.990105 8.355408 3.415824 2.137692 3.880562 1.085940 2.454273 3.405032 4.963713 2.160096 0.000000 4.615498 5.143836 6.509194 4.918070 7.459516 6.124825 4.078364 7.274380 8.490749 6.332612 3.416017 3.880830 2.138692 3.405222 4.963743 1.085858 2.455021 2.158717 4.303795 0.000000 1.453168 2.342097 2.341848 3.718335 3.697579 4.690980 4.264093 4.678226 4.243130 5.717354 2.572311 3.110365 3.778263 4.467121 2.872581 4.947039 4.029891 5.253727 5.142940 5.866620 0.000000 2.594310 3.718450 3.672489 5.070101 4.981134 6.088123 5.511123 6.048011 5.377645 7.107157 3.216771 3.226858 4.482224 4.459182 2.734435 5.419255 4.923826 5.436672 4.914810 6.393244 1.400376 0.000000 2.336368 2.341821 1.475977 3.672438 2.603270 4.244737 4.509074 3.831044 2.927786 5.327576 3.720798 4.443957 4.755557 5.810833 4.185824 6.048574 4.743179 6.520677 6.509656 6.880680 1.423899 2.450854 0.000000 3.813893 4.691012 4.244690 6.088061 5.373232 6.923860 6.672516 6.622997 5.496533 7.988613 4.600362 4.581291 5.848510 5.778682 3.955749 6.807699 6.208519 6.804745 6.121925 7.765875 2.408633 1.400067 2.793216 0.000000 2.919425 4.264547 4.509393 5.511468 5.865872 6.672905 5.760350 6.816197 6.358264 7.632521 3.033892 2.682833 4.245436 3.720829 2.223490 4.944219 4.866329 4.753442 4.072386 5.938529 2.171973 1.083877 3.441183 2.156251 0.000000 3.644628 3.697569 2.603228 4.981102 3.304381 5.373282 5.865586 4.690325 3.160957 6.452583 4.961785 5.504951 6.051226 6.870669 5.072191 7.307573 6.055484 7.689361 7.459687 8.158607 2.436749 2.838696 1.378839 2.448033 3.921553 0.000000 4.210079 4.678260 3.831007 6.047982 4.690294 6.623030 6.815876 6.054019 4.567826 7.707437 5.304332 5.542123 6.503386 6.838974 4.955905 7.623821 6.680220 7.797148 7.273180 8.538595 2.777796 2.425727 2.396656 1.395492 3.405176 1.412148 0.000000 4.488533 4.243025 2.927646 5.377543 3.160863 5.496508 6.357957 4.567783 2.667647 6.539000 5.869428 6.503744 6.878395 7.877669 6.090739 8.184076 6.766135 8.650836 8.491552 8.987414 3.429963 3.923586 2.153520 3.426797 5.005985 1.085287 2.171909 0.000000 4.729337 5.717422 5.327538 7.107128 6.452534 7.988636 7.632160 7.707415 6.539011 9.047332 5.324532 5.085039 6.562167 6.139074 4.393529 7.385241 7.007158 7.226652 6.328451 8.352091 3.394059 2.154325 3.877690 1.084670 2.478409 3.426471 2.152596 4.315569 0.000000 5.764838 6.734166 8.018942 6.819441 9.170291 8.154019 6.041388 9.215165 10.143691 8.476080 4.334631 3.803576 3.807743 2.528168 4.665286 2.532595 4.669814 1.502239 2.727809 2.734877 6.721472 6.791089 8.012122 8.121677 6.004255 9.156639 9.190302 10.133479 8.435206 0.000000 6.207595 7.279676 8.499745 7.491238 9.704890 8.846506 6.783910 9.844562 10.641459 9.227367 4.806257 4.224547 4.327741 2.975284 5.032174 3.103837 5.158786 2.141572 3.046694 3.252663 7.022899 6.918633 8.361064 8.185193 6.039723 9.424996 9.332706 10.432972 8.387949 1.098476 0.000000 6.254677 7.253366 8.510333 7.354516 9.669054 8.683102 6.579418 9.732965 10.627413 9.002443 4.847656 4.076555 4.535390 2.720170 4.770125 3.370892 5.468427 2.156654 2.537960 3.679928 7.149186 7.156531 8.456259 8.453859 6.343841 9.570193 9.552833 10.559119 8.717805 1.094612 1.764037 0.000000 6.261459 7.055350 8.408795 6.935560 9.467077 8.197140 6.051434 9.357106 10.484137 8.387759 4.854440 4.578156 4.042406 3.420363 5.518525 2.670565 4.725896 2.161004 3.750266 2.444151 7.357548 7.575565 8.569819 8.937478 6.861718 9.782130 9.932969 10.713350 9.321772 1.093414 1.769108 1.780827 0.000000 5.293964 5.702278 4.743113 7.049924 5.431413 7.527185 7.856919 6.832311 5.122138 8.608479 6.382178 6.565202 7.578882 7.835999 5.923799 8.686524 7.741517 8.827696 8.207914 9.598943 3.863471 3.405143 3.377635 2.149105 4.295121 2.159837 1.085696 2.487581 2.471209 10.196090 10.295800 10.539379 10.964569 0.000000 5.293760 3.863353 3.377625 3.405112 2.159847 2.149104 4.295177 1.085707 2.487518 2.471293 6.382866 7.581760 6.565129 8.690658 7.741954 7.839443 5.918721 8.834339 9.602454 8.209227 5.702248 7.049948 4.743147 7.527136 7.857231 5.431426 6.832285 5.122074 8.608437 10.224053 10.873268 10.739875 10.317479 7.515966 0.000000 0.5286150 0.2558951 0.1766392 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= 543 543 543 545 545 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -770.567311799920 -770.640405280738 -0.073093480818 -770.649476660406 -0.009071379668 -770.722388091693 -0.072911431287 -770.724705925440 -0.002317833746 -770.724744353450 -0.000038428010 -770.724752623620 -0.000008270170 -770.724753175853 -0.000000552233 -770.724753264131 -0.000000088278 -770.724753276001 -0.000000011869 -770.724753277823 -0.000000001822 -770.724753278077 -0.000000000254 -770.724753278003 0.000000000075 -770.724753278086 -0.000000000083 -770.724753278011 0.000000000075 -770.724753278 15 7.674055119439e+02 -4.480086554914e+03 1.586477823271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1196900 IEndB= 1196900 NGot= 5502926848 MDV= 5502296167 LenX= 5502296167 LenY= 5501993117 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. 1 Singlet-?Sym 1.7783 697.21 0.0042 0.000 67 68 0.69875 -770.659402698 2 Singlet-?Sym 2.8370 437.02 0.6282 0.000 66 68 0.69534 3 Singlet-?Sym 3.0607 405.09 0.2689 0.000 65 68 0.68649 67 69 0.12116 4 Singlet-?Sym 3.1829 389.53 0.0069 0.000 64 68 0.69953 5 Singlet-?Sym 3.9624 312.90 0.0765 0.000 63 68 0.68738 6 Singlet-?Sym 4.7526 260.88 0.0690 0.000 59 68 0.12553 61 68 -0.36970 62 68 0.56091 7 Singlet-?Sym 4.8620 255.00 0.0005 0.000 60 68 0.68242 8 Singlet-?Sym 5.0466 245.68 0.7775 0.000 65 68 -0.13401 65 69 -0.11572 67 69 0.66128 9 Singlet-?Sym 5.1007 243.07 0.0012 0.000 59 68 -0.23717 61 68 0.50697 62 68 0.38566 10 Singlet-?Sym 5.4944 225.65 0.0210 0.000 53 68 0.10056 57 68 -0.23394 59 68 0.58775 61 68 0.21363 61 70 0.10596 11 Singlet-?Sym 5.5622 222.91 0.0003 0.000 54 68 -0.16544 58 68 0.64160 66 71 0.11485 12 Singlet-?Sym 5.6156 220.78 0.0406 0.000 62 68 0.11230 62 69 0.14925 63 68 0.12785 65 76 -0.14719 66 69 -0.34907 66 70 -0.10766 67 71 -0.22789 67 72 0.46172 13 Singlet-?Sym 5.6613 219.00 0.0071 0.000 58 68 -0.12596 64 70 0.41282 66 71 0.48598 66 72 0.17597 14 Singlet-?Sym 5.6913 217.85 0.0436 0.000 65 69 0.52547 67 69 0.15740 67 70 0.37707 15 Singlet-?Sym 5.7624 215.16 0.0096 0.000 53 68 0.13164 55 68 -0.26093 57 68 0.54715 59 68 0.17359 61 68 0.15633 16 Singlet-?Sym 6.0223 205.88 0.0402 0.000 56 68 -0.36296 65 69 -0.31425 67 70 0.49283 17 Singlet-?Sym 6.0486 204.98 0.0389 0.000 55 68 -0.15071 64 71 -0.28474 66 69 -0.12712 66 70 0.57873 18 Singlet-?Sym 6.2432 198.59 0.0016 0.000 54 68 0.64892 58 68 0.15291 58 70 0.11749 19 Singlet-?Sym 6.2580 198.12 0.2308 0.000 55 68 0.44889 57 68 0.20215 63 69 0.11443 64 71 0.15913 66 69 -0.36527 67 72 -0.12614 67 76 -0.11001 20 Singlet-?Sym 6.3243 196.04 0.2738 0.000 55 68 0.33630 57 68 0.17371 66 69 0.40978 66 70 0.13102 67 71 -0.23221 67 72 0.25883 21 Singlet-?Sym 6.3420 195.50 0.0227 0.000 56 68 0.56354 64 70 0.10637 65 69 -0.24401 67 70 0.25959 22 Singlet-?Sym 6.5210 190.13 0.0649 0.000 63 69 -0.16250 65 71 -0.19969 65 72 0.20217 67 71 0.46920 67 72 0.21088 67 73 -0.14480 67 76 0.16120 23 Singlet-?Sym 6.5563 189.11 0.0128 0.000 63 69 -0.23762 65 71 -0.13616 65 72 0.32791 66 69 -0.12886 67 71 -0.23777 67 72 -0.25416 67 73 0.20831 67 76 0.27668 24 Singlet-?Sym 6.6819 185.55 0.1001 0.000 63 72 0.11988 64 70 0.18786 65 70 0.55149 66 71 -0.11069 66 72 -0.27496 25 Singlet-?Sym 6.7324 184.16 0.6485 0.000 56 68 -0.12128 64 70 0.46860 65 70 -0.17942 66 71 -0.41655 26 Singlet-?Sym 6.7717 183.09 0.0448 0.000 67 71 0.27533 67 72 0.14616 67 73 0.51314 67 74 -0.10375 67 75 0.22621 67 80 0.12173 27 Singlet-?Sym 6.8516 180.96 0.4748 0.000 50 68 -0.13947 53 68 0.29028 64 71 0.43577 64 72 0.13848 65 72 0.23251 66 70 0.24608 28 Singlet-?Sym 6.9177 179.23 0.1897 0.000 50 68 -0.17568 53 68 0.52710 55 68 0.12856 64 71 -0.28607 66 70 -0.14225 67 76 -0.10280 29 Singlet-?Sym 6.9454 178.51 0.0032 0.000 64 69 0.58471 65 69 0.10514 65 70 -0.14823 66 72 -0.31131 30 Singlet-?Sym 6.9783 177.67 0.0026 0.000 64 69 0.37995 65 70 0.24193 66 71 -0.12281 66 72 0.49958 31 Singlet-?Sym 7.0710 175.34 0.0281 0.000 51 68 0.57210 52 68 -0.28190 32 Singlet-?Sym 7.1092 174.40 0.1073 0.000 63 69 0.45645 67 76 0.46625 33 Singlet-?Sym 7.1939 172.35 0.0096 0.000 66 73 0.51694 66 75 -0.13896 67 74 -0.33909 67 75 -0.15459 34 Singlet-?Sym 7.2342 171.39 0.0290 0.000 63 73 -0.12405 66 73 0.34433 66 75 -0.13283 67 74 0.47223 67 75 0.21600 67 78 0.10028 35 Singlet-?Sym 7.2508 170.99 0.0003 0.000 63 69 -0.27758 65 71 0.53193 65 73 -0.18736 67 76 0.16089 36 Singlet-?Sym 7.3561 168.55 0.0008 0.000 47 68 -0.11972 50 68 0.36133 53 68 0.18128 63 69 -0.22628 64 71 0.11055 65 71 -0.17056 65 72 -0.35903 67 76 0.11538 37 Singlet-?Sym 7.3912 167.75 0.0047 0.000 47 68 0.19979 49 68 0.30366 50 68 -0.23567 57 68 0.10335 63 69 -0.13815 65 71 -0.21121 65 72 -0.30098 67 75 -0.17367 67 77 -0.14777 38 Singlet-?Sym 7.4103 167.31 0.0206 0.000 50 68 -0.20663 62 69 0.14134 63 69 -0.10711 65 71 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