Gaussian 16 5-Dec-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 11 11 (5D, 7F) def2QZVP UB3LYP def2QZVP SP #p b3lyp/Def2QZVP 5d 7f scrf=(smd,solvent=1,4-dioxane) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 163.63209999999998 0 2 AuxInfo=1/0/N:1;4;7;11;2;3;5;6;8;9;10/rA:11nC0H0H0C0H0H0C0H0H0H0Te0/rB:;;;;;;;;;;/rC:-.137,.5548,0;-.0577,1.2009,-.8771;-.0577,1.2009,.8771;.9352,-.5276,0;.8086,-1.1703,-.8755;.8086,-1.1703,.8756;2.342,.0744,0;3.1037,-.7098,0;2.5067,.6983,-.8831;2.5067,.6983,.8831;-2.1943,-.1621,0; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3306234.1.iqtc12.q/Gau-975451.inp" -scrdir="/scratch/3306234.1.iqtc12.q/" mem=3GB nprocshared=8 #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 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 1 1 12 1 1 12 1 1 1 130 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 129.9067000 0 1 1 0 1 1 0 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 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) 0.10000e-02 0.10000e-05 F 11 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 -0.0062954452 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 0 163.63209999999998 AuxInfo=1/0/N:1;4;7;11;2;3;5;6;8;9;10/rA:11nC0H0H0C0H0H0C0H0H0H0Te0/rB:;;;;;;;;;;/rC:-.137,.5548,0;-.0577,1.2009,-.8771;-.0577,1.2009,.8771;.9352,-.5276,0;.8086,-1.1703,-.8755;.8086,-1.1703,.8755;2.342,.0744,0;3.1037,-.7098,0;2.5067,.6983,-.8832;2.5067,.6983,.8831;-2.1943,-.1621,0; 0.000000 1.092240 0.000000 1.092240 1.754152 0.000000 1.523606 2.177848 2.177848 0.000000 2.153312 2.524495 3.073222 1.093414 0.000000 2.153313 3.073223 2.524490 1.093413 1.751064 0.000000 2.525193 2.792328 2.792336 1.530265 2.160369 2.160369 0.000000 3.478708 3.796634 3.796641 2.176121 2.499174 2.499174 1.093188 0.000000 2.791057 2.613247 3.150785 2.180037 2.524902 3.077011 1.093739 1.766051 0.000000 2.791058 3.150774 2.613258 2.180037 3.077011 2.524901 1.093737 1.766051 1.766279 0.000000 2.178596 2.681779 2.681779 3.150773 3.286422 3.286432 4.542506 5.326215 4.860022 4.860029 0.000000 25.6707198 1.2498783 1.2186791 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= 565 565 565 565 565 MxSgAt= 11 MxSgA2= 11. 1 open 1 1 1 -386.473308608349 -386.555068776327 -0.081760167979 -386.689461980033 -0.134393203706 -386.694169076469 -0.004707096435 -386.695222020556 -0.001052944087 -386.695290557266 -0.000068536710 -386.695293749219 -0.000003191954 -386.695294065129 -0.000000315910 -386.695294117543 -0.000000052414 -386.695294125569 -0.000000008025 -386.695294127784 -0.000000002216 -386.695294128025 -0.000000000240 -386.695294128 12 0.7531 2.203730359829e+02 -1.196924178142e+03 4.131734676024e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 402006882 LenY= 401687092 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. 0.7531 1 2 3 4 5 6 7 8 9 10 C H H C H H C H H H 13 1 1 13 1 1 13 1 1 1 -0.00961 0.00811 0.00811 -0.00093 -0.00010 -0.00010 -0.00145 -0.00017 0.00010 0.00010 -10.79881 36.26416 36.26418 -1.04506 -0.46178 -0.46175 -1.62541 -0.74119 0.46711 0.46710 -3.85328 12.93995 12.93996 -0.37290 -0.16477 -0.16476 -0.57999 -0.26448 0.16668 0.16667 -3.60210 12.09642 12.09643 -0.34859 -0.15403 -0.15402 -0.54218 -0.24724 0.15581 0.15581 3 4 5 6 7 8 9 10 11 0.003524 0.004756 0.005208 0.005208 0.000983 0.001684 0.002240 0.002240 -0.132001 0.000173 -0.003094 -0.002538 -0.002538 -0.001056 -0.000932 -0.001170 -0.001170 -0.135129 -0.003697 -0.001663 -0.002670 -0.002670 0.000072 -0.000752 -0.001070 -0.001070 0.267129 0.8963 0.4434 -0.0 -0.4434 0.8963 -0.0 -0.0 0.0 1.0 -0.0278 -0.0073 0.0351 -3.736 -0.98 4.716 -1.333 -0.35 1.683 -1.246 -0.327 1.573 1 C 13 -0.242 0.633 0.7354 0.6214 -0.481 0.6185 0.7452 0.6066 -0.2769 -0.0062 -0.0027 0.0089 -3.287 -1.462 4.748 -1.173 -0.522 1.694 -1.096 -0.488 1.584 2 H 1 0.242 -0.633 0.7354 0.6214 -0.481 -0.6185 0.7452 0.6066 0.2769 -0.0062 -0.0027 0.0089 -3.287 -1.462 4.748 -1.173 -0.522 1.694 -1.096 -0.488 1.584 3 H 1 0.0929 0.9957 -0.0 -0.0 0.0 1.0 0.9957 -0.0929 0.0 -0.0032 -0.0017 0.0048 -0.424 -0.223 0.648 -0.151 -0.08 0.231 -0.142 -0.074 0.216 4 C 13 0.3132 0.9495 -0.0196 0.1463 -0.0279 0.9888 0.9384 -0.3125 -0.1477 -0.0035 -0.0029 0.0064 -1.869 -1.532 3.401 -0.667 -0.547 1.214 -0.624 -0.511 1.135 5 H 1 0.3132 0.9495 0.0196 -0.1463 0.0279 0.9888 0.9384 -0.3125 0.1477 -0.0035 -0.0029 0.0064 -1.869 -1.532 3.401 -0.667 -0.547 1.214 -0.624 -0.511 1.135 6 H 1 0.1713 0.9852 -0.0 -0.0 0.0 1.0 0.9852 -0.1713 0.0 -0.0011 1.0E-4 0.001 -0.15 0.01 0.141 -0.054 0.003 0.05 -0.05 0.003 0.047 7 C 13 0.1169 0.9931 -0.0 0.0 0.0 1.0 0.9931 -0.1169 -0.0 -0.001 -8.0E-4 0.0017 -0.517 -0.401 0.918 -0.184 -0.143 0.328 -0.172 -0.134 0.306 8 H 1 -0.1386 0.9842 -0.1097 0.115 0.126 0.9853 0.9836 0.124 -0.1306 -0.0012 -0.0011 0.0024 -0.654 -0.602 1.257 -0.234 -0.215 0.448 -0.218 -0.201 0.419 9 H 1 -0.1386 0.9843 0.1097 -0.115 -0.126 0.9853 0.9836 0.124 0.1306 -0.0012 -0.0011 0.0024 -0.654 -0.602 1.257 -0.234 -0.215 0.448 -0.218 -0.201 0.419 10 H 1 PT1541.200S Thu Dec 5 14:58:16 2024 -4.38521 -4.37538 -1.58861 -1.58773 -1.57907 -1.57418 -1.57267 -0.78980 -0.69385 -0.60699 -0.57200 -0.46963 -0.42409 -0.39667 -0.39391 -0.34974 -0.33770 -0.29599 -0.24413 -0.21509 -0.01741 0.03086 0.04604 0.05508 0.05848 0.08513 0.08959 0.10305 0.10867 0.11401 0.12140 0.12653 0.13167 0.14466 0.14562 0.17065 0.17486 0.17965 0.19684 0.21420 0.22405 0.22719 0.25841 0.28583 0.29114 0.32346 0.32722 0.32922 0.32960 0.33365 0.33882 0.34181 0.34881 0.35892 0.37917 0.46127 0.47267 0.48806 0.49411 0.51309 0.52066 0.54448 0.55197 0.55261 0.56232 0.56692 0.60342 0.60931 0.62414 0.62775 0.64271 0.66475 0.66846 0.66975 0.69281 0.69541 0.70171 0.70968 0.71302 0.72198 0.74387 0.75530 0.77207 0.77452 0.80479 0.80790 0.81806 0.81999 0.82715 0.84620 0.85165 0.86628 0.88554 0.91782 0.92325 0.93089 0.94275 0.95336 0.97391 0.99607 0.99800 1.03287 1.03850 1.06163 1.07060 1.08185 1.09260 1.14016 1.19408 1.19597 1.21099 1.21802 1.21864 1.22986 1.24861 1.25236 1.26015 1.27415 1.28073 1.29113 1.30153 1.32409 1.36021 1.39086 1.40319 1.44296 1.44758 1.45580 1.48636 1.49404 1.53535 1.54069 1.60448 1.67464 1.68194 1.68734 1.73074 1.73438 1.75596 1.77895 1.80141 1.82062 1.83381 1.85817 1.86561 1.89481 1.90094 1.92882 1.94667 1.95724 1.96858 1.97225 1.98284 1.99041 1.99259 2.01727 2.03284 2.03593 2.04935 2.06320 2.07666 2.08681 2.10349 2.11318 2.11822 2.13216 2.14251 2.15985 2.18503 2.19939 2.20715 2.25663 2.25951 2.28290 2.32637 2.33076 2.34418 2.36035 2.39784 2.43895 2.45811 2.46468 2.47470 2.50364 2.51608 2.52562 2.55081 2.57178 2.60127 2.62509 2.64529 2.65848 2.69307 2.71654 2.72941 2.73570 2.75915 2.77507 2.79840 2.81423 2.83879 2.85163 2.85426 2.85929 2.87963 2.90079 2.90413 2.92236 2.93055 2.94758 2.96787 2.98023 3.00178 3.00241 3.04202 3.04600 3.06543 3.09338 3.10242 3.11502 3.11971 3.14565 3.15173 3.18156 3.21166 3.23043 3.23380 3.27761 3.28873 3.31576 3.33510 3.37607 3.40111 3.44026 3.44923 3.50333 3.55332 3.56140 3.58171 3.63290 3.63498 3.64634 3.69338 3.74649 3.75115 3.76748 3.82064 3.88917 3.90003 3.90602 3.92743 3.96684 3.97655 3.99271 4.04528 4.14309 4.17837 4.20800 4.27219 4.33855 4.64460 4.69778 4.97765 5.04167 5.09514 5.14856 5.18149 5.28083 5.32611 5.41576 5.43996 5.47662 5.54014 5.54177 5.56863 5.60948 5.65657 5.69894 5.78555 5.78662 5.80932 5.81569 5.83365 5.85078 5.85450 5.90170 5.90610 5.92509 5.94435 5.95766 6.00316 6.01363 6.04594 6.06532 6.08039 6.10962 6.11772 6.13335 6.15640 6.16316 6.19171 6.22286 6.23155 6.23872 6.28705 6.28752 6.32963 6.34056 6.38498 6.40304 6.42504 6.44817 6.45489 6.50722 6.50832 6.52018 6.55019 6.62216 6.66337 6.66390 6.67910 6.68517 6.70115 6.72359 6.78310 6.78569 6.83471 6.86305 6.91751 6.95071 6.95411 6.98934 7.00754 7.08450 7.11438 7.14245 7.16653 7.23248 7.28673 7.31983 7.36088 7.36180 7.44031 7.44797 7.47234 7.49709 7.49877 7.54124 7.54269 7.56832 7.58361 7.64138 7.64274 7.66304 7.68867 7.70894 7.73232 7.75810 7.78590 7.81807 7.82468 7.84255 7.86023 7.87106 7.89412 7.93296 7.94767 7.98434 7.98768 7.99173 8.05076 8.05758 8.10268 8.17445 8.19051 8.26080 8.33076 8.33974 8.34793 8.37429 8.39394 8.39700 8.42927 8.44316 8.46270 8.46469 8.48297 8.48534 8.50832 8.54204 8.55845 8.64163 8.64676 8.70123 8.70540 8.75041 8.77427 8.82429 8.84507 8.87525 8.87928 8.95211 8.99329 9.00304 9.01408 9.04184 9.08187 9.12989 9.23040 9.23616 9.39101 9.44810 9.54014 9.58987 9.68120 9.72315 9.75802 9.82094 9.86500 9.90333 9.90382 9.95938 9.97562 10.02473 10.09052 10.16380 10.18056 10.28028 10.36321 10.37336 10.37369 10.39039 10.39280 10.41616 10.42196 10.46465 10.53617 10.54878 10.65113 10.67787 11.88745 12.02336 12.05022 12.12570 12.66352 13.02184 13.24150 14.27962 28.73116 29.03380 29.11880 40.83073 40.83902 40.87602 73.72767 147.79614 148.11759 148.19230 -10.19396 -10.17302 -10.16169 -6.25127 -4.38412 -4.38411 -4.37436 -1.58244 -1.58200 -1.57346 -1.57344 -1.57070 -0.78927 -0.69063 -0.59942 -0.55424 -0.46805 -0.42332 -0.39408 -0.39287 -0.34963 -0.33689 -0.29138 -0.20567 -0.14204 -0.01155 0.03143 0.04764 0.05521 0.05941 0.08566 0.09266 0.10556 0.11193 0.11629 0.12315 0.13569 0.13642 0.14854 0.15039 0.17434 0.18154 0.18789 0.20120 0.22064 0.22716 0.22844 0.25881 0.28620 0.29142 0.32417 0.32729 0.33101 0.33177 0.33498 0.33937 0.34654 0.34920 0.35935 0.38266 0.46698 0.47329 0.49045 0.49886 0.52344 0.52876 0.54634 0.55757 0.55861 0.57831 0.57885 0.61027 0.61105 0.63379 0.63492 0.64661 0.67348 0.68140 0.68410 0.69870 0.70236 0.70809 0.71372 0.72372 0.72779 0.74735 0.76201 0.77812 0.77893 0.80579 0.81083 0.81877 0.82069 0.83207 0.84769 0.86033 0.86636 0.88789 0.92118 0.92442 0.93175 0.94396 0.95474 0.97508 0.99696 0.99867 1.03434 1.04103 1.06369 1.07726 1.08342 1.09527 1.14128 1.19832 1.20438 1.21395 1.22139 1.22412 1.23703 1.25706 1.25741 1.26465 1.27983 1.28325 1.29192 1.30548 1.32599 1.36208 1.39506 1.40478 1.44340 1.44806 1.45738 1.48748 1.49614 1.53881 1.54219 1.60774 1.69796 1.70419 1.71386 1.74238 1.74395 1.76033 1.78480 1.80269 1.83211 1.83476 1.86126 1.87597 1.89595 1.90182 1.93981 1.94967 1.96919 1.97296 1.97833 1.98437 1.99295 1.99507 2.02011 2.03406 2.03813 2.05152 2.06441 2.07718 2.08828 2.10525 2.11319 2.12033 2.13220 2.14269 2.16518 2.18544 2.20089 2.20780 2.25875 2.26070 2.28299 2.32662 2.33241 2.34828 2.36171 2.39876 2.43922 2.46302 2.46565 2.47538 2.50539 2.51947 2.52611 2.55363 2.57221 2.60208 2.62756 2.64579 2.66050 2.69387 2.71793 2.73260 2.73684 2.75961 2.77629 2.79958 2.81640 2.83911 2.85250 2.85496 2.85965 2.88081 2.90558 2.90632 2.93224 2.93838 2.95191 2.96962 2.98145 3.00228 3.00418 3.05247 3.05662 3.07043 3.09552 3.10788 3.11617 3.12717 3.14674 3.15264 3.18228 3.21193 3.23323 3.23642 3.27930 3.29121 3.31605 3.33545 3.37661 3.40177 3.44298 3.44967 3.50489 3.55398 3.56244 3.58188 3.63359 3.63675 3.64686 3.69370 3.74658 3.75139 3.76783 3.82113 3.88959 3.90011 3.90615 3.92811 3.96737 3.97688 3.99281 4.04564 4.14476 4.17841 4.20949 4.27231 4.33854 4.64456 4.69781 4.97753 5.04140 5.09536 5.14897 5.18163 5.28109 5.32636 5.41583 5.44000 5.47672 5.54002 5.54212 5.56850 5.60943 5.65684 5.69976 5.78574 5.78667 5.80936 5.81601 5.83388 5.85118 5.85467 5.90224 5.90609 5.92523 5.94439 5.95780 6.00318 6.01408 6.04611 6.06529 6.08112 6.10984 6.11806 6.13330 6.15671 6.16364 6.19248 6.22300 6.23197 6.23873 6.28707 6.28771 6.32980 6.34059 6.38493 6.40332 6.42515 6.44844 6.45500 6.50719 6.50856 6.52042 6.54996 6.62189 6.66327 6.66411 6.67899 6.68536 6.70116 6.72370 6.78305 6.78602 6.83483 6.86294 6.91780 6.95095 6.95435 6.98907 7.00738 7.08459 7.11438 7.14292 7.16684 7.23291 7.28710 7.32026 7.36121 7.36223 7.44094 7.44822 7.47253 7.49727 7.49925 7.54144 7.54327 7.56884 7.58431 7.64190 7.64289 7.66377 7.68973 7.70916 7.73280 7.75841 7.78626 7.81865 7.82577 7.84277 7.86082 7.87220 7.89440 7.93337 7.94812 7.98468 7.98864 7.99197 8.05104 8.05761 8.10287 8.17490 8.19088 8.26226 8.33175 8.34021 8.34825 8.37457 8.39480 8.39789 8.42947 8.44414 8.46367 8.46523 8.48346 8.48571 8.50856 8.54222 8.55880 8.64208 8.64741 8.70146 8.70638 8.75065 8.77529 8.82491 8.84604 8.87602 8.87997 8.95275 8.99406 9.00315 9.01469 9.04298 9.08203 9.13007 9.23042 9.23641 9.39099 9.44828 9.54090 9.59173 9.68134 9.72320 9.75871 9.82138 9.86616 9.90341 9.90385 9.95951 9.97798 10.02610 10.09076 10.16431 10.18070 10.28077 10.36726 10.37413 10.37959 10.39050 10.39570 10.41905 10.42619 10.46725 10.53686 10.55289 10.65124 10.68004 11.88748 12.02554 12.05021 12.12580 12.66542 13.02183 13.24149 14.28519 28.73082 29.03380 29.11875 40.83551 40.83934 40.87641 73.72690 147.79596 148.11758 148.19227 1.6092 0.3825 -0.0000 1.6540 -50.7596 -49.7580 -45.6581 0.5328 0.0000 0.0000 -2.0344 -1.0328 3.0671 0.5328 0.0000 0.0000 108.2589 11.9172 -0.0008 41.3577 -3.5229 -0.0003 33.3797 4.1500 -0.0003 -0.0000 -1157.3939 -134.2392 -80.6923 -2.0522 0.0018 -23.9816 0.0003 0.0017 0.0002 -226.1024 -202.0394 -33.3599 0.0001 0.0007 -5.3377 GINC-G2NODEAG1 ROOT 05-Dec-2024 0 Title Card Required 0 2 Version=ES64L-G16RevB.01 HF=-386.6952941 S2=0.75312 S2-1=0. S2A=0.750007 RMSD=9.879e-09 Dipole=0.6330926,0.1504724,-0.0000004 Quadrupole=-1.5125024,-0.7678308,2.2803332,0.3961489,0.0000127,0.0000168 PG=C01 [X(C3H7Te1)] 0 -0.137033 0.554807 0.000006 0 -0.057726 1.200898 -0.877072 0 -0.057726 1.200903 0.87708 0 0.935196 -0.527644 0.000009 0 0.808626 -1.170285 -0.875517 0 0.808638 -1.17027 0.875547 0 2.342046 0.074423 -0.000006 0 3.103682 -0.709778 -0.000006 0 2.506723 0.698281 -0.883152 0 2.506736 0.698294 0.883127 0 -2.194299 -0.162086 0.000009