Gaussian 09 15-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 33 (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=ethanol,pcm) nosymm scf=maxcyc=512 empiricaldispersion=gd3 238.17669999999995 0 2 AuxInfo=1/0/N:21,28,3,4,13,14,5,7,15,17,32,2,12,9,19,1,33,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHHHOOCHHHC2N1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s15;s21;s9s21;s19;s27;s28;s28;s28;s1;s32;/rC:-.0236,-.0204,1.2104;.038,-1.3139,.5459;.6099,-1.4701,-.7432;-.4298,-2.4829,1.1887;.6798,-2.7092,-1.3532;1.0347,-.6106,-1.2498;-.3658,-3.7321,.583;-.8668,-2.4069,2.18;.1857,-3.855,-.7028;1.1307,-2.8234,-2.3339;-.7486,-4.5964,1.1122;-.0544,1.2737,.5449;.3839,2.4421,1.2092;-.5672,1.4313,-.7687;.3479,3.6918,.6025;.7753,2.3651,2.2193;-.6089,2.671,-1.38;-.9693,.5727,-1.2948;-.1446,3.8162,-.707;-1.015,2.786,-2.3801;-.1714,-6.222,-.7789;-1.2461,-6.1677,-.5683;.3736,-6.4341,.1487;.7066,4.5555,1.1493;.0184,-7.0156,-1.5025;.2976,-5.0187,-1.3909;-.2249,4.9804,-1.3984;.2155,6.1834,-.7648;.0582,6.9775,-1.4956;1.2797,6.1294,-.5062;-.3707,6.3944,.1375;-.0561,-.0209,2.6238;-.0826,-.0214,3.7948; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26087.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB chk=refdiarcn_rad_cam #p td=nstates=66 cam-b3lyp 6-311+g(d,p) scrf=(solvent=ethanol,pcm) nos 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=4,74=-40,124=31/1,2,8,3 4//1 5/5=2,7=512,38=5,53=4/2 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 1 1 16 16 12 1 1 1 12 14 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 1 1 0 0 0 1 1 1 0 2 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 33 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= 502 RedAO= T EigKep= 1.39D-06 NBF= 502 NBsUse= 498 1.00D-06 EigRej= 7.96D-07 NBFU= 498 Grimme-D3 -0.0201472541 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 238.17669999999995 AuxInfo=1/0/N:21,28,3,4,13,14,5,7,15,17,32,2,12,9,19,1,33,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHHHOOCHHHC2N1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s15;s21;s9s21;s19;s27;s28;s28;s28;s1;s32;/rC:-.0235,-.0204,1.2104;.038,-1.3139,.5459;.6099,-1.4701,-.7432;-.4298,-2.4829,1.1887;.6798,-2.7092,-1.3532;1.0347,-.6106,-1.2498;-.3658,-3.7321,.583;-.8668,-2.4069,2.18;.1857,-3.855,-.7028;1.1307,-2.8234,-2.3339;-.7486,-4.5965,1.1122;-.0544,1.2738,.5449;.3839,2.4421,1.2092;-.5672,1.4313,-.7687;.3479,3.6918,.6025;.7753,2.3651,2.2194;-.6089,2.671,-1.38;-.9693,.5727,-1.2948;-.1446,3.8162,-.707;-1.015,2.786,-2.3801;-.1714,-6.222,-.7789;-1.2461,-6.1677,-.5683;.3736,-6.4341,.1487;.7066,4.5555,1.1493;.0183,-7.0156,-1.5025;.2976,-5.0187,-1.391;-.2249,4.9804,-1.3984;.2155,6.1834,-.7648;.0582,6.9774,-1.4956;1.2797,6.1294,-.5062;-.3707,6.3944,.1375;-.0561,-.0209,2.6238;-.0826,-.0214,3.7948; 0.000000 1.455578 0.000000 2.513882 1.418907 0.000000 2.495925 1.413671 2.416407 0.000000 3.781099 2.442381 1.382923 2.782681 0.000000 2.742483 2.170891 1.084312 3.405363 2.130911 0.000000 3.779875 2.451886 2.797781 1.389702 2.426578 3.881256 0.000000 2.710426 2.164097 3.406368 1.086034 3.868660 4.313444 2.134821 0.000000 4.290562 2.835183 2.422774 2.416419 1.407158 3.398009 1.404457 3.393409 0.000000 4.663860 3.430131 2.152451 3.867765 1.085453 2.465921 3.402013 4.953659 2.148963 0.000000 4.634207 3.422612 3.881029 2.138813 3.417582 4.964484 1.083381 2.438954 2.171767 4.307096 0.000000 1.455564 2.589340 3.103066 3.829875 4.472779 2.820993 5.015637 4.108584 5.283839 5.145724 5.938271 0.000000 2.495937 3.829800 4.378123 4.991808 5.761029 3.973607 6.250943 5.100867 6.583995 6.390364 7.129724 1.413658 0.000000 2.513913 3.103323 3.131156 4.378467 4.363532 2.639512 5.341133 4.849296 5.340087 4.840980 6.316964 1.418895 2.416285 0.000000 3.779912 5.015627 5.340794 6.251032 6.701307 4.734271 7.458101 6.415419 7.660594 7.189048 8.375979 2.451944 1.389685 2.797736 0.000000 2.710460 4.108461 4.848970 5.100780 6.206517 4.577926 6.415236 5.046758 6.897596 6.912225 7.211899 2.164085 1.086038 3.406274 2.134737 0.000000 3.781123 4.472995 4.363454 5.761375 5.532490 3.672543 6.701653 6.206874 6.609065 5.841625 7.684196 2.442388 2.782524 1.382924 2.426474 3.868506 0.000000 2.742695 2.821727 2.640280 3.974329 3.673387 2.327718 4.735096 4.578460 4.614034 4.125902 5.706323 2.170953 3.405286 1.084286 3.881164 4.313435 2.130774 0.000000 4.290763 5.284094 5.339989 6.584374 6.608983 4.613289 7.660915 6.898039 7.678387 6.953973 8.628283 2.835400 2.416498 2.422882 1.404527 3.393442 1.407151 3.397973 0.000000 4.663772 5.145866 4.840878 6.390635 5.841621 4.125036 7.189357 6.912482 6.954061 6.005964 8.171161 3.430055 3.867613 2.152328 3.401984 4.953510 1.085458 2.465535 2.148990 0.000000 6.514571 5.088038 4.815902 4.233064 3.659795 5.758847 2.844714 4.877889 2.394960 3.957827 2.559621 7.612666 8.906605 7.663541 10.023038 9.144631 8.924075 6.860822 10.038542 9.188068 0.000000 6.515217 5.142883 5.054038 4.163028 4.035611 6.045468 2.834205 4.673406 2.723315 4.466671 2.353779 7.618033 8.941179 7.631863 10.055881 9.201399 8.898748 6.785051 10.045446 9.138104 1.096537 0.000000 6.513139 5.146505 5.049073 4.163990 4.027926 6.025447 2.834848 4.677958 2.722467 4.446793 2.358924 7.729892 8.939329 7.974396 10.136086 9.048487 9.284704 7.278879 10.299031 9.660941 1.096505 1.791237 0.000000 4.634193 5.938167 6.316540 7.129705 7.683737 5.705494 8.375855 7.211987 8.627833 8.170746 9.267027 3.422637 2.138782 3.880991 1.083391 2.438795 3.417520 4.964400 2.171834 4.307146 10.983824 11.034065 11.040124 0.000000 7.502969 6.058457 5.628424 5.290378 4.359401 6.490004 3.908752 5.965261 3.264415 4.416217 3.643742 8.538730 9.845520 8.498856 10.917270 10.120385 9.707644 7.655064 10.862184 9.894900 1.090582 1.786214 1.786278 11.891008 0.000000 5.643942 4.188601 3.620817 3.689701 2.341238 4.471558 2.447889 4.574852 1.356573 2.530392 2.745625 6.592944 7.901416 6.537430 8.935856 8.233086 7.743023 5.733964 8.872434 7.975950 1.429149 2.092828 2.092733 9.913979 2.019333 0.000000 5.643987 6.593054 6.537187 7.901661 7.742794 5.733085 8.936053 8.233400 8.872309 7.975706 9.914314 4.188663 3.689672 3.620782 2.447909 4.574786 2.341161 4.471342 1.356421 2.530445 11.219677 11.225501 11.534423 2.745749 11.998884 10.012797 0.000000 6.515015 7.613104 7.663625 8.907148 8.924125 6.860370 10.023502 9.145253 10.038668 9.188105 10.984419 5.088485 4.233511 4.816131 2.845185 4.878319 3.659890 5.758871 2.395091 3.957926 12.411442 12.438801 12.651502 2.560261 13.221009 11.219909 1.429186 0.000000 7.503272 8.539052 8.498878 9.845920 9.707633 7.654585 10.917607 10.120830 10.862225 9.894903 11.891459 6.058763 5.290745 5.628464 3.909163 5.965665 4.359322 6.489773 3.264423 4.416105 13.220911 13.242194 13.515661 3.644416 13.993065 11.999036 2.019352 1.090582 0.000000 6.516499 7.619169 7.632571 8.942403 8.899328 6.785314 10.056942 9.202743 10.046111 9.138628 11.035244 5.144096 4.164293 5.054922 2.835358 4.674688 4.036188 6.046235 2.723929 4.467133 12.439335 12.553943 12.613129 2.355028 13.242849 11.226215 2.092904 1.096547 1.786174 0.000000 6.513120 7.729934 7.974112 8.939505 9.284443 7.278021 10.136230 9.048743 10.298846 9.660685 11.040430 5.146530 4.163971 5.048957 2.834886 4.677882 4.027768 6.025097 2.722320 4.446725 12.651197 12.612284 12.850055 2.359150 13.515442 11.534378 2.092738 1.096497 1.786337 1.791220 0.000000 1.413722 2.449174 3.725631 2.874173 4.856434 4.067254 4.246596 2.558729 5.081863 5.817328 4.868307 2.449056 2.874151 3.725424 4.246514 2.558859 4.856196 4.067130 5.081853 5.816960 7.074283 7.027715 6.887681 4.868198 8.121420 6.420424 6.420254 7.074561 8.121540 7.029000 6.887396 0.000000 2.584991 3.498605 4.813658 3.601571 5.857207 5.200334 4.915741 2.985430 5.915794 6.847179 5.345172 3.498546 3.601574 4.813518 4.915679 2.985537 5.857022 5.200253 5.915814 6.846875 7.705423 7.626711 7.390847 5.345058 8.774367 7.211763 7.211630 7.705721 8.774516 7.627992 7.390596 1.171269 0.000000 0.8885147 0.1587213 0.1375409 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= 510 510 510 510 510 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -822.827178004295 -822.939209860781 -0.112031856486 -823.004287902888 -0.065078042107 -823.080726913503 -0.076439010615 -823.088917907941 -0.008190994438 -823.089339223147 -0.000421315206 -823.089574415840 -0.000235192693 -823.089704006204 -0.000129590364 -823.089740152149 -0.000036145945 -823.089752480683 -0.000012328534 -823.089756297416 -0.000003816733 -823.089757896363 -0.000001598948 -823.089758204842 -0.000000308479 -823.089758263149 -0.000000058306 -823.089758287228 -0.000000024080 -823.089758293961 -0.000000006733 -823.089758295006 -0.000000001045 -823.089758295278 -0.000000000272 -823.089758295365 -0.000000000087 -823.089758295359 0.000000000006 -823.089758295296 0.000000000063 -823.089758295300 -0.000000000004 -823.089758295262 0.000000000038 -823.089758295 23 0.7994 8.198164549355e+02 -4.428981335943e+03 1.529901156571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1096249 IEndB= 1096249 NGot= 5502926848 MDV= 5502365730 LenX= 5502365730 LenY= 5502093768 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. 0.7994 1 2.230-?Sym 2.6494 467.96 0.1957 0.993 -822.992392867 2 2.502-?Sym 3.2553 380.87 0.0113 1.315 3 2.323-?Sym 3.6263 341.90 0.0077 1.099 4 2.263-?Sym 3.6502 339.66 0.0009 1.030 5 2.651-?Sym 3.6656 338.24 0.4906 1.507 6 2.680-?Sym 3.8729 320.14 0.0118 1.545 7 2.406-?Sym 3.9226 316.07 0.0061 1.198 8 2.855-?Sym 4.0236 308.14 0.0774 1.787 9 3.141-?Sym 4.4044 281.50 0.1153 2.217 10 2.583-?Sym 4.4948 275.84 0.0636 1.418 11 2.850-?Sym 4.7377 261.70 0.0070 1.781 12 2.654-?Sym 4.8908 253.50 0.0040 1.511 13 2.273-?Sym 4.9450 250.73 0.0034 1.041 14 2.371-?Sym 4.9827 248.83 0.0066 1.156 15 2.946-?Sym 5.1054 242.85 0.0178 1.919 16 2.488-?Sym 5.1810 239.30 0.0860 1.298 17 3.040-?Sym 5.3631 231.18 0.0311 2.060 18 2.301-?Sym 5.4930 225.71 0.0034 1.073 19 2.656-?Sym 5.5743 222.42 0.0356 1.514 20 2.200-?Sym 5.5786 222.25 0.0172 0.959 21 2.479-?Sym 5.7063 217.28 0.0030 1.286 22 2.737-?Sym 5.7301 216.37 0.0006 1.623 23 2.880-?Sym 5.8387 212.35 0.0212 1.824 24 3.183-?Sym 5.8453 212.11 0.0391 2.283 25 2.215-?Sym 5.8788 210.90 0.0076 0.977 26 2.298-?Sym 5.9208 209.40 0.0085 1.070 27 2.206-?Sym 5.9532 208.27 0.0062 0.967 28 2.288-?Sym 5.9737 207.55 0.0135 1.058 29 2.245-?Sym 5.9916 206.93 0.0000 1.010 30 2.097-?Sym 6.0179 206.03 0.0153 0.850 31 2.287-?Sym 6.0745 204.11 0.0081 1.057 32 3.250-?Sym 6.1036 203.13 0.0006 2.390 33 2.366-?Sym 6.1804 200.61 0.0043 1.149 34 2.280-?Sym 6.2477 198.45 0.0096 1.049 35 2.875-?Sym 6.2686 197.79 0.0012 1.816 36 2.182-?Sym 6.2754 197.57 0.0231 0.940 37 2.379-?Sym 6.3082 196.54 0.0010 1.164 38 2.232-?Sym 6.3337 195.75 0.0073 0.995 39 2.261-?Sym 6.3895 194.04 0.0037 1.027 40 2.281-?Sym 6.4451 192.37 0.0004 1.050 41 2.858-?Sym 6.5126 190.38 0.0230 1.792 42 2.304-?Sym 6.5470 189.38 0.0786 1.078 43 2.245-?Sym 6.5954 187.99 0.0072 1.010 44 2.153-?Sym 6.6688 185.92 1.0456 0.909 45 2.499-?Sym 6.6824 185.54 0.0299 1.312 46 2.572-?Sym 6.7702 183.13 0.2784 1.404 47 2.479-?Sym 6.7707 183.12 0.0111 1.286 48 2.500-?Sym 6.7740 183.03 0.1098 1.312 49 2.515-?Sym 6.7796 182.88 0.1077 1.331 50 2.643-?Sym 6.8195 181.81 0.0867 1.497 51 2.767-?Sym 6.8356 181.38 0.0592 1.664 52 2.890-?Sym 6.8683 180.52 0.0035 1.839 53 2.631-?Sym 6.8905 179.94 0.1086 1.481 54 3.114-?Sym 6.9203 179.16 0.0595 2.174 55 3.040-?Sym 6.9383 178.70 0.0053 2.061 56 2.977-?Sym 6.9661 177.98 0.0033 1.966 57 2.540-?Sym 6.9825 177.56 0.0016 1.363 58 2.521-?Sym 7.0006 177.11 0.0174 1.338 59 2.933-?Sym 7.0108 176.85 0.0064 1.901 60 2.956-?Sym 7.0618 175.57 0.0044 1.935 61 2.309-?Sym 7.0836 175.03 0.0015 1.083 62 2.517-?Sym 7.1029 174.55 0.0028 1.334 63 3.136-?Sym 7.1124 174.32 0.0002 2.209 64 2.409-?Sym 7.1383 173.69 0.0401 1.201 65 3.046-?Sym 7.1597 173.17 0.0007 2.069 66 2.311-?Sym 7.1667 173.00 0.0082 1.085 PT125460.700S 2024-07-15T17:00:14.000 -10.30827 -10.30023 -10.30022 -10.29993 -10.27893 -10.27891 -10.27025 -10.27024 -10.26893 -10.26892 -10.26149 -10.26149 -10.25892 -10.25890 -1.16635 -1.16631 -1.00816 -0.97049 -0.95525 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