Gaussian 09 31-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 35 35 (5D, 7F) 6-311+G(d,p) UCAM-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 0 2 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:-.0014,-.002,-.0948;-.0377,-1.1643,-.9601;-.0259,-.7269,-2.321;-.1442,-2.5345,-.6741;-.082,-1.6439,-3.3631;-.1958,-3.4479,-1.7296;-.2016,-2.8841,.3517;-.1587,-3.0114,-3.0615;-.074,-1.3096,-4.3975;-.2733,-4.5102,-1.5148;-.0024,-.0051,1.3601;-.74,.9495,2.0948;.7308,-.9637,2.0924;-.7427,.9394,3.4853;-1.3482,1.6747,1.5635;.7281,-.9605,3.4838;1.3349,-1.6916,1.5602;-.0059,-.0107,4.2092;-1.3352,1.6769,4.0221;1.3123,-1.7055,4.019;.0367,1.165,-.9538;.1418,2.5336,-.6601;.0288,.7349,-2.317;.1959,3.4527,-1.7105;.1959,2.8777,.3678;.0875,1.6575,-3.354;.1629,3.0234,-3.0449;.0825,1.3288,-4.3902;.2723,4.5139,-1.4897;.0162,.0088,5.7182;.7712,.7142,6.0906;-.9495,.3229,6.129;.2595,-.9765,6.1292;.2076,3.7545,-3.8473;-.2014,-3.7382,-3.868; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-391754.inp" -scrdir="/scratch/" nprocshared=36 mem=41GB chk=UVfl_rad_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= 1.05D-06 NBF= 530 NBsUse= 522 1.00D-06 EigRej= 7.90D-07 NBFU= 522 Grimme-D3 -0.0213472701 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:-.0014,-.002,-.0948;-.0377,-1.1643,-.9601;-.0259,-.7269,-2.321;-.1442,-2.5345,-.6741;-.082,-1.6439,-3.3631;-.1958,-3.4479,-1.7296;-.2016,-2.8841,.3517;-.1587,-3.0114,-3.0615;-.074,-1.3096,-4.3975;-.2734,-4.5102,-1.5148;-.0024,-.0051,1.3601;-.74,.9495,2.0948;.7308,-.9637,2.0924;-.7427,.9394,3.4853;-1.3482,1.6747,1.5635;.7281,-.9605,3.4837;1.3349,-1.6916,1.5602;-.0059,-.0108,4.2092;-1.3352,1.6769,4.0221;1.3123,-1.7055,4.019;.0367,1.165,-.9538;.1418,2.5336,-.6601;.0288,.7349,-2.317;.1959,3.4527,-1.7104;.1959,2.8777,.3678;.0875,1.6575,-3.354;.1629,3.0234,-3.0449;.0825,1.3288,-4.3902;.2723,4.5139,-1.4898;.0162,.0088,5.7182;.7711,.7142,6.0906;-.9495,.3229,6.129;.2595,-.9765,6.1292;.2076,3.7545,-3.8473;-.2014,-3.7382,-3.868; 0.000000 1.449490 0.000000 2.341366 1.429503 0.000000 2.601848 1.403760 2.448157 0.000000 3.658436 2.450815 1.389242 2.833330 0.000000 3.818971 2.414928 2.789676 1.396762 2.436362 0.000000 2.923310 2.169149 3.439095 1.085276 3.918200 2.156325 0.000000 4.228802 2.800442 2.405157 2.434644 1.402442 1.402181 3.415921 0.000000 4.497608 3.440693 2.157275 3.920331 1.087105 3.421261 5.005036 2.165169 0.000000 4.734362 3.399720 3.876090 2.150994 3.415903 1.086540 2.476578 2.156832 4.311989 0.000000 1.454888 2.593901 3.751250 3.249038 5.000070 4.629972 3.056991 5.349146 5.903978 5.351149 0.000000 2.499023 3.780700 4.776953 4.490002 6.078424 5.853119 4.245498 6.527960 6.906302 6.561645 1.412459 0.000000 2.498952 3.154080 4.483998 3.299453 5.557464 4.651554 2.754455 5.616676 6.548730 5.157286 1.411689 2.413250 0.000000 3.775295 4.968308 6.083038 5.452238 7.349195 6.836834 4.972999 7.668829 8.224598 7.410758 2.440609 1.390574 2.780880 0.000000 2.715720 4.018227 4.754544 4.916734 6.073565 6.197885 4.854427 6.690720 6.787026 6.991750 2.161975 1.085364 3.400471 2.144902 0.000000 3.775825 4.513915 5.858135 4.530565 6.928383 5.849722 3.791296 6.916164 7.929650 6.211979 2.440570 2.780761 1.391385 2.402639 3.865540 0.000000 2.716493 2.917785 4.224389 2.808914 5.123301 4.031101 2.289781 5.033168 6.133895 4.470597 2.161655 3.400944 1.085328 3.865813 4.304745 2.145433 0.000000 4.304047 5.296562 6.569398 5.498690 7.746828 6.864366 4.814003 7.867117 8.704471 7.285694 2.849160 2.435550 2.435592 1.403428 3.412066 1.402547 3.411838 0.000000 4.641780 5.880290 6.908455 6.419390 8.193836 7.787373 5.963110 8.575647 9.022143 8.370467 3.419267 2.144234 3.868453 1.087696 2.458571 3.391559 4.953475 2.156404 0.000000 4.642320 5.187148 6.553137 4.983358 7.512870 6.193248 4.138833 7.348699 8.539096 6.403415 3.419033 3.868300 2.144829 3.391643 4.953122 1.087595 2.458977 2.155498 4.295333 0.000000 1.449516 2.330490 2.335060 3.714446 3.702533 4.683437 4.260958 4.682189 4.242080 5.711248 2.593141 3.153313 3.780472 4.512628 2.917966 4.968610 4.020574 5.295350 5.186812 5.881758 0.000000 2.601824 3.714441 3.663058 5.076226 4.980777 6.085768 5.522055 6.050169 5.365212 7.107624 3.247582 3.297929 4.489367 4.528610 2.811068 5.451981 4.919921 5.496000 4.983757 6.421388 1.403752 0.000000 2.341387 2.335122 1.462905 3.663094 2.601057 4.229857 4.502471 3.824195 2.918798 5.314705 3.750918 4.483386 4.777091 5.856930 4.223453 6.083743 4.756698 6.568775 6.552188 6.909976 1.429459 2.448137 0.000000 3.818966 4.683472 4.229856 6.085794 5.365094 6.911785 6.675752 6.613333 5.474785 7.979143 4.628587 4.649940 5.852573 5.847560 4.032918 6.836636 6.201486 6.861427 6.193499 7.789758 2.414914 1.396764 2.789673 0.000000 2.923273 4.260947 4.502451 5.522060 5.868700 6.675743 5.775466 6.824031 6.349381 7.638401 3.055175 2.752507 4.244596 3.789048 2.293691 4.972322 4.857713 4.810445 4.140001 5.965161 2.169167 1.085297 3.439097 2.156347 0.000000 3.658457 3.702613 2.601090 4.980829 3.305782 5.365116 5.868728 4.684534 3.149438 6.446197 4.999481 5.556549 6.078457 6.926841 5.122833 7.349771 6.076314 7.745605 7.512027 8.195802 2.450776 2.833314 1.389249 2.436353 3.918211 0.000000 4.228819 4.682257 3.824219 6.050214 4.684530 6.613350 6.824054 6.043362 4.545410 7.699751 5.348121 5.615357 6.527692 6.914224 5.033830 7.669009 6.694109 7.864895 7.348376 8.577985 2.800422 2.434645 2.405166 1.402183 3.415946 1.402439 0.000000 4.497630 4.242172 2.918845 5.365273 3.149458 5.474821 6.349415 4.545432 2.643097 6.518326 5.903583 6.547935 6.906503 7.928205 6.132974 8.225381 6.789573 8.703604 8.537984 9.024093 3.440650 3.920313 2.157278 3.421254 5.005048 1.087104 2.165164 0.000000 4.734348 5.711280 5.314709 7.107650 6.446184 7.979149 7.638409 7.699743 6.518301 9.040592 5.349563 5.155434 6.560944 6.209560 4.473166 7.410293 6.995660 7.282049 6.404094 8.373099 3.399710 2.150997 3.876090 1.086541 2.476595 3.415900 2.156836 4.311990 0.000000 5.813013 6.780716 8.072854 6.881517 9.230959 8.213547 6.100379 9.286306 10.201637 8.533520 4.358153 3.819148 3.821376 2.535280 4.679537 2.537504 4.681798 1.509228 2.736005 2.739678 6.771417 6.860980 8.067918 8.190106 6.073675 9.221058 9.268256 10.194431 8.503887 0.000000 6.274487 7.341348 8.571293 7.560000 9.780663 8.911427 6.843157 9.925066 10.714990 9.285909 4.847021 4.278517 4.336257 3.021590 5.090048 3.098769 5.160507 2.160790 3.105193 3.231028 7.096890 7.019855 8.440333 8.287761 6.145081 9.516194 9.442424 10.521388 8.494017 1.098337 0.000000 6.303945 7.300537 8.564856 7.422610 9.732439 8.748915 6.649833 9.808586 10.688236 9.068806 4.873073 4.087945 4.557738 2.722461 4.778053 3.385040 5.490943 2.164946 2.534022 3.698930 7.200485 7.222861 8.512406 8.518487 6.405473 9.632415 9.627545 10.617446 8.780798 1.095430 1.764996 0.000000 6.305233 7.097999 8.458683 6.991107 9.521874 8.250795 6.101708 9.422623 10.537269 8.438143 4.874095 4.580947 4.064286 3.415416 5.518962 2.686688 4.748054 2.165498 3.744798 2.468380 7.402969 7.643905 8.620923 9.004568 6.931982 9.843718 10.008597 10.770509 9.391106 1.094911 1.766841 1.774815 0.000000 5.313770 5.708850 4.739987 7.052979 5.427800 7.518124 7.865728 6.821202 5.101706 8.600977 6.426121 6.638830 7.603609 7.911697 6.001883 8.731912 7.757027 8.895520 8.283898 9.639012 3.886815 3.413662 3.389922 2.158071 4.305340 2.157562 1.086459 2.488837 2.477663 10.274500 10.407827 10.613230 11.041528 0.000000 5.313756 3.886838 3.389915 3.413660 2.157564 2.158068 4.305314 1.086462 2.488840 2.477653 6.427187 7.603888 6.640232 8.731763 7.753445 7.913760 6.001131 8.897967 9.636475 8.284202 5.708778 7.052931 4.739957 7.518103 7.865706 5.427795 6.821194 5.101717 8.600967 10.294747 10.951889 10.816257 10.381901 7.503833 0.000000 0.5305018 0.2511580 0.1748527 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= 543 543 543 544 545 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -770.762034294200 -770.839009008450 -0.076974714250 -770.893236358297 -0.054227349847 -770.915761676273 -0.022525317976 -770.918297022593 -0.002535346320 -770.918614398156 -0.000317375563 -770.918726334054 -0.000111935899 -770.918794598000 -0.000068263946 -770.918806476017 -0.000011878017 -770.918814575724 -0.000008099707 -770.918816109433 -0.000001533710 -770.918816328507 -0.000000219074 -770.918816381606 -0.000000053099 -770.918816399348 -0.000000017742 -770.918816411311 -0.000000011963 -770.918816415754 -0.000000004443 -770.918816417099 -0.000000001345 -770.918816417343 -0.000000000244 -770.918816417378 -0.000000000035 -770.918816417384 -0.000000000006 -770.918816417308 0.000000000076 -770.918816417341 -0.000000000033 -770.918816417332 0.000000000009 -770.918816417 23 0.7992 7.676323042661e+02 -4.491913293495e+03 1.601924121170e+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. 0.7992 1 2.262-?Sym 2.0368 608.71 0.0011 1.029 -770.843963673 2 2.492-?Sym 2.9523 419.95 0.0544 1.302 3 2.245-?Sym 3.1386 395.03 0.0449 1.010 4 2.278-?Sym 3.2734 378.77 0.0166 1.047 5 3.227-?Sym 3.4402 360.39 0.0136 2.354 6 2.781-?Sym 3.7052 334.63 0.2017 1.683 7 2.299-?Sym 3.7449 331.07 0.0024 1.071 8 2.728-?Sym 3.8867 319.00 0.0852 1.611 9 2.247-?Sym 4.0371 307.11 0.1554 1.012 10 2.579-?Sym 4.0936 302.87 0.0638 1.412 11 2.530-?Sym 4.1528 298.55 0.0408 1.350 12 3.047-?Sym 4.3376 285.84 0.0478 2.071 13 3.374-?Sym 4.5278 273.83 0.0001 2.596 14 2.828-?Sym 4.5324 273.55 0.0189 1.749 15 2.377-?Sym 4.8990 253.08 0.7855 1.163 16 2.235-?Sym 4.9317 251.40 0.0126 0.999 17 3.059-?Sym 4.9894 248.49 0.0002 2.090 18 2.742-?Sym 5.1291 241.73 0.1243 1.630 19 3.004-?Sym 5.1370 241.36 0.0139 2.007 20 3.211-?Sym 5.1668 239.96 0.1077 2.328 21 2.165-?Sym 5.2498 236.17 0.0010 0.922 22 3.138-?Sym 5.2711 235.21 0.0055 2.211 23 2.444-?Sym 5.3279 232.71 0.1654 1.243 24 2.278-?Sym 5.4444 227.73 0.0008 1.047 25 3.262-?Sym 5.4644 226.89 0.0186 2.411 26 2.144-?Sym 5.4736 226.51 0.0033 0.899 27 2.171-?Sym 5.5119 224.94 0.0092 0.928 28 2.524-?Sym 5.6167 220.74 0.0063 1.343 29 2.175-?Sym 5.7156 216.92 0.0008 0.933 30 2.206-?Sym 5.7467 215.75 0.0787 0.966 31 2.226-?Sym 5.8071 213.50 0.0029 0.989 32 2.207-?Sym 5.8442 212.15 0.0005 0.968 33 2.586-?Sym 5.8871 210.60 0.0068 1.422 34 3.103-?Sym 5.9334 208.96 0.0020 2.157 35 2.906-?Sym 5.9704 207.66 0.0091 1.861 36 2.252-?Sym 5.9868 207.10 0.0016 1.018 37 2.519-?Sym 6.0096 206.31 0.0008 1.337 38 2.363-?Sym 6.0190 205.99 0.0010 1.146 39 2.350-?Sym 6.0402 205.27 0.0037 1.131 40 2.165-?Sym 6.0519 204.87 0.0075 0.921 41 2.178-?Sym 6.0935 203.47 0.0032 0.936 42 2.607-?Sym 6.1031 203.15 0.0208 1.450 43 2.216-?Sym 6.1572 201.37 0.0235 0.978 44 2.550-?Sym 6.2210 199.30 0.0002 1.376 45 2.900-?Sym 6.2587 198.10 0.0064 1.853 46 2.837-?Sym 6.2685 197.79 0.0185 1.762 47 2.297-?Sym 6.3156 196.31 0.2752 1.069 48 2.637-?Sym 6.3389 195.59 0.0566 1.489 49 2.187-?Sym 6.3502 195.25 0.1904 0.946 50 2.426-?Sym 6.3724 194.57 0.0049 1.221 51 2.499-?Sym 6.4152 193.27 0.0055 1.311 52 3.203-?Sym 6.4356 192.66 0.0057 2.315 53 2.202-?Sym 6.4580 191.99 0.1278 0.962 54 2.170-?Sym 6.4647 191.79 0.0126 0.927 55 2.668-?Sym 6.5489 189.32 0.0037 1.529 56 2.452-?Sym 6.5986 187.89 0.1348 1.253 57 2.872-?Sym 6.6060 187.68 0.0007 1.812 58 2.516-?Sym 6.6367 186.81 0.0248 1.332 59 2.634-?Sym 6.6436 186.62 0.0378 1.485 60 2.770-?Sym 6.6641 186.05 0.0002 1.668 61 2.526-?Sym 6.6710 185.86 0.0094 1.346 62 2.474-?Sym 6.6860 185.44 0.0885 1.280 63 2.872-?Sym 6.7238 184.40 0.0589 1.813 64 2.227-?Sym 6.7526 183.61 0.2936 0.990 65 2.124-?Sym 6.7856 182.72 0.4093 0.878 66 3.362-?Sym 6.8103 182.05 0.0138 2.575 PT126315.400S 2024-07-31T16:15:31.000 -10.25856 -10.25855 -10.25816 -10.25813 -10.25790 -10.25789 -10.25681 -10.25680 -10.25607 -10.25607 -10.25261 -10.25260 -10.25232 -10.25226 -10.24252 -0.98943 -0.95353 -0.93666 -0.90129 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