Gaussian 16 27-Sep-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 12 12 (5D, 7F) def2QZVP RB3LYP def2QZVP SP #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 163.63209999999998 0 1 AuxInfo=1/0/N:1;4;7;12;2;3;5;6;8;9;10;11/rA:12nC0H0H0C0H0H0C0H0H0H0H0Te0/rB:;;;;;;;;;;;/rC:9.8551,8.7322,3.6634;8.9442,9.3282,3.6481;10.5584,9.1803,4.3632;10.4627,8.6213,2.2703;11.3454,7.9752,2.298;9.7488,8.1499,1.5883;10.858,9.9948,1.7231;9.992,10.6591,1.6577;11.601,10.4769,2.364;11.2876,9.9085,.722;8.6859,7.4023,5.8567;9.3171,6.767,4.4692; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3262537.1.iqtc09bis.q/Gau-93134.inp" -scrdir="/scratch/3262537.1.iqtc09bis.q/" mem=16GB nprocshared=16 #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) nosymm empirica 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=45,7=101,8=11,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 TEXT 1 2 3 4 5 6 7 8 9 10 11 12 12 1 1 12 1 1 12 1 1 1 1 130 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 129.9067000 0 1 1 0 1 1 0 1 1 1 1 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 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) 0.10000e-02 0.10000e-05 F 12 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= 5 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. Grimme-D3 -0.0068079146 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 163.63209999999998 AuxInfo=1/0/N:1;4;7;12;2;3;5;6;8;9;10;11/rA:12nC0H0H0C0H0H0C0H0H0H0H0Te0/rB:;;;;;;;;;;;/rC:9.8551,8.7322,3.6634;8.9442,9.3282,3.6481;10.5584,9.1803,4.3632;10.4627,8.6213,2.2703;11.3454,7.9752,2.298;9.7488,8.1498,1.5883;10.858,9.9948,1.7231;9.992,10.659,1.6577;11.601,10.4769,2.364;11.2876,9.9085,.722;8.6859,7.4023,5.8567;9.3171,6.767,4.4692; 0.000000 1.088710 0.000000 1.088657 1.771677 0.000000 1.523855 2.168850 2.168371 0.000000 2.158257 3.069049 2.517252 1.094249 0.000000 2.157852 2.505736 3.068753 1.094085 1.755920 0.000000 2.522798 2.795055 2.779033 1.530367 2.155660 2.156873 0.000000 2.784665 2.613548 3.134810 2.179268 3.073248 2.521910 1.093365 0.000000 2.789388 3.166548 2.600946 2.178939 2.515628 3.073684 1.093304 1.766619 0.000000 3.476740 3.793482 3.784230 2.175933 2.495024 2.492260 1.092843 1.765644 1.765645 0.000000 2.818916 2.941744 2.983008 4.183933 4.479405 4.461805 5.340914 5.472105 5.490923 6.278174 0.000000 2.191072 2.715378 2.715930 3.096173 3.207453 3.224669 4.509330 4.848544 4.838579 5.272018 1.651363 0.000000 22.2160508 1.2658238 1.2249620 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 52. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 600 600 600 600 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -387.099263972623 -387.169974272934 -0.070710300312 -387.304398998711 -0.134424725777 -387.311639553443 -0.007240554732 -387.312788150237 -0.001148596794 -387.312850557631 -0.000062407394 -387.312853305931 -0.000002748300 -387.312853462035 -0.000000156104 -387.312853473787 -0.000000011753 -387.312853474441 -0.000000000653 -387.312853474461 -0.000000000020 -387.312853474 11 2.209656779796e+02 -1.221182650547e+03 4.246900183798e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146750510 LenY= 2146389910 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT2213.200S Fri Sep 27 15:02:23 2024 -4.37920 -4.37105 -1.58116 -1.57974 -1.57229 -1.56943 -1.56831 -0.79090 -0.69316 -0.61192 -0.57768 -0.47018 -0.42423 -0.40390 -0.39532 -0.35183 -0.33864 -0.33332 -0.28927 -0.21082 -0.02676 0.00697 0.03097 0.04963 0.05949 0.06035 0.08988 0.09243 0.10166 0.10878 0.11013 0.11967 0.13042 0.14446 0.14673 0.15427 0.17156 0.17818 0.19079 0.19957 0.21418 0.22436 0.23884 0.24191 0.28728 0.28891 0.31180 0.31996 0.32933 0.33222 0.33269 0.33601 0.34668 0.34881 0.35528 0.36644 0.38265 0.45020 0.47189 0.48512 0.49483 0.50016 0.52561 0.54036 0.54968 0.55596 0.55783 0.59924 0.60377 0.60739 0.62606 0.62755 0.64038 0.66848 0.67034 0.67414 0.70055 0.70123 0.71042 0.71983 0.72079 0.74327 0.74934 0.76039 0.77869 0.78360 0.79693 0.80832 0.81373 0.81780 0.82925 0.83374 0.84096 0.85290 0.86698 0.88255 0.90257 0.91978 0.92505 0.93432 0.94471 0.94696 0.97668 1.00164 1.01180 1.03518 1.04902 1.05993 1.07341 1.09090 1.09733 1.11647 1.15713 1.20821 1.21254 1.22140 1.22301 1.23400 1.25164 1.25866 1.27076 1.27446 1.28431 1.28895 1.30702 1.31446 1.32592 1.34562 1.40178 1.40646 1.41358 1.44679 1.44844 1.46338 1.49602 1.50309 1.52292 1.55948 1.60418 1.65153 1.71108 1.71913 1.75116 1.78102 1.78861 1.80653 1.82444 1.83291 1.83444 1.86779 1.88434 1.89811 1.92961 1.93220 1.93837 1.96375 1.97741 1.97855 1.98602 1.99205 2.01303 2.02961 2.03616 2.04622 2.06176 2.06954 2.08756 2.08993 2.10816 2.12145 2.12872 2.13585 2.15919 2.16893 2.18270 2.20517 2.21127 2.22885 2.26035 2.27059 2.28507 2.29031 2.32861 2.33998 2.34368 2.34896 2.37694 2.40026 2.42651 2.45130 2.46362 2.48854 2.49157 2.51969 2.52927 2.53584 2.56690 2.60408 2.60517 2.63286 2.65485 2.65628 2.67380 2.68707 2.71467 2.72791 2.73838 2.76393 2.77330 2.79245 2.80289 2.81887 2.82088 2.85442 2.85909 2.86092 2.87676 2.88201 2.90909 2.94128 2.94168 2.96408 2.97588 2.99762 3.00468 3.01119 3.07270 3.08253 3.08941 3.12133 3.13351 3.14541 3.14967 3.16689 3.21417 3.21750 3.23992 3.25645 3.26842 3.28283 3.31037 3.33248 3.33887 3.36776 3.39734 3.43160 3.44981 3.45501 3.52024 3.55728 3.57300 3.58763 3.61187 3.63677 3.66982 3.71972 3.74907 3.75023 3.77206 3.80381 3.83453 3.89154 3.90236 3.90796 3.93754 3.96521 3.98979 3.99991 4.04515 4.12048 4.18084 4.21528 4.27086 4.34007 4.64984 4.69932 4.98441 5.04217 5.09804 5.16119 5.21070 5.28563 5.32149 5.41671 5.44049 5.47450 5.53792 5.54389 5.56694 5.61055 5.65559 5.69425 5.76149 5.77477 5.78107 5.78958 5.79531 5.81332 5.81867 5.82908 5.85449 5.85603 5.90405 5.91041 5.92234 5.93308 5.95790 5.95932 5.96364 6.00565 6.01881 6.05903 6.06877 6.07145 6.11469 6.12973 6.14549 6.15031 6.16435 6.19158 6.19654 6.21205 6.23685 6.24322 6.25511 6.28152 6.29200 6.29571 6.32367 6.35177 6.39933 6.41220 6.42948 6.45248 6.46328 6.50524 6.51450 6.52311 6.55948 6.63147 6.66876 6.67059 6.68034 6.68926 6.71369 6.73321 6.77716 6.79038 6.83892 6.87462 6.91949 6.95370 6.96217 6.99718 7.01645 7.09406 7.12321 7.15163 7.17239 7.25615 7.29262 7.33577 7.36085 7.36261 7.43428 7.45453 7.47497 7.48898 7.50953 7.53955 7.54304 7.57118 7.58907 7.61786 7.63819 7.65401 7.66042 7.68505 7.70364 7.72041 7.74038 7.75792 7.79072 7.81541 7.82816 7.85276 7.86603 7.87358 7.89397 7.92331 7.92894 7.94934 7.98351 7.98868 8.00707 8.01015 8.05352 8.07264 8.10442 8.18468 8.19405 8.26722 8.31968 8.34212 8.34247 8.35460 8.37510 8.39775 8.39899 8.40465 8.43024 8.44827 8.46316 8.46703 8.48601 8.48676 8.50457 8.51680 8.54929 8.56817 8.64378 8.65254 8.69769 8.72985 8.76252 8.81156 8.83508 8.83887 8.87232 8.90312 8.94876 8.95789 9.00361 9.01416 9.01797 9.04046 9.08836 9.12821 9.23226 9.23678 9.40018 9.46232 9.54372 9.60643 9.68492 9.72458 9.76941 9.82437 9.87202 9.90411 9.90641 9.95770 10.00241 10.04182 10.08537 10.17631 10.17681 10.29004 10.37926 10.39196 10.40062 10.42443 10.46187 10.46734 10.51711 10.53192 10.57764 10.65130 10.76091 10.78818 11.88666 12.01327 12.05275 12.12994 12.74937 13.02808 13.24616 14.47163 28.74897 29.02769 29.11867 40.84545 40.87958 40.88553 73.92882 147.81734 148.11203 148.19086 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H H C H H H H Te -0.161986 0.053285 0.054432 -0.072598 0.048379 0.050093 -0.112128 0.040955 0.040652 0.040521 -0.044884 0.063279 -0.00000 0.4287 1.4204 -0.6828 1.6333 -41.4052 -26.1525 -52.1779 17.1410 -6.7365 0.3539 -1.4933 13.7594 -12.2660 17.1410 -6.7365 0.3539 -1333.6796 -876.1882 -544.5063 -232.6797 -186.1991 -248.6808 -519.1802 -385.4523 -128.2803 5.5967 -27020.2007 -15645.7313 -4374.5809 -9130.8557 -5883.7595 -8526.0524 -3217.0979 -5305.6023 -3980.8033 -5162.8310 -5941.9203 -3645.2723 -1271.6108 -1190.3545 -3849.7689 GINC-G1NODER29 G1JESUS 27-Sep-2024 0 TEXT 0 1 Version=ES64L-G16RevB.01 HF=-387.3128535 RMSD=2.664e-09 Dipole=0.1686648,0.5588322,-0.2686361 Quadrupole=-1.1102562,10.2297427,-9.1194865,12.7439019,-5.0084335,0.2631332 PG=C01 [X(C3H8Te1)] 0 9.855122 8.732169 3.663355 0 8.94421 9.328235 3.648066 0 10.558399 9.180332 4.363159 0 10.462714 8.621308 2.270274 0 11.345388 7.975167 2.298024 0 9.748827 8.149849 1.588282 0 10.857985 9.99476 1.723087 0 9.992022 10.659046 1.657673 0 11.60103 10.476903 2.363973 0 11.287641 9.908511 0.721956 0 8.685867 7.402288 5.856651 0 9.317093 6.766997 4.469222