Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 31 31 416 (5D, 7F) def2TZVPP 54 C1[X(C7H12O)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 100.0743 0 1 AuxInfo=1/0/N:1;2;3;4;9;13;17;12;5;6;7;8;10;11;14;15;16;18;19;20/rA:20nC0C0C0C0H0H0H0H0C0H0H0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2256,.0134,.0718;-.4137,-1.2039,-.0156;-.4784,1.1818,.1989;-1.8932,-1.1696,.247;.0903,-2.1212,-.3342;-.0161,2.121,.5196;-2.102,-1.1097,1.337;-2.3961,-2.0676,-.1376;-1.9645,1.179,-.0546;-2.4658,1.5554,.8666;-2.2343,1.8785,-.8639;-2.4768,-.0694,-.423;2.1018,.0363,.0209;2.1228,1.1256,-.0358;2.1499,-.4457,.9985;2.0523,-.5634,-.8928;4.0238,-.0025,-.0922;4.3966,.5691,.7663;4.3194,-1.0575,-.0482;4.2895,.4635,-1.0486; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_784_A-TS-cyclohexadiene-O-2-fo_tight_redo_stableSP/Gau-104142.inp" -scrdir="/fast/scratch/foo/job_784_A-TS-cyclohexadiene-O-2-fo_tight_redo_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 1 1 1 1 12 1 1 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 0 1 1 0 0 1 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 468 A 416 A 612 468 363.6285176642 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Grimme-D2 -0.0100319981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;2;3;4;9;13;17;12;5;6;7;8;10;11;14;15;16;18;19;20/rA:20nC0C0C0C0H0H0H0H0C0H0H0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2256,.0133,.0718;-.4137,-1.2039,-.0156;-.4784,1.1818,.1989;-1.8932,-1.1696,.247;.0903,-2.1212,-.3342;-.0161,2.121,.5196;-2.102,-1.1097,1.337;-2.3961,-2.0676,-.1376;-1.9645,1.179,-.0546;-2.4658,1.5554,.8666;-2.2343,1.8785,-.8639;-2.4767,-.0694,-.423;2.1018,.0363,.0209;2.1228,1.1256,-.0358;2.1499,-.4457,.9985;2.0523,-.5634,-.8928;4.0238,-.0025,-.0922;4.3966,.5691,.7663;4.3194,-1.0575,-.0482;4.2895,.4635,-1.0485; 0.000000 1.377642 0.000000 1.370065 2.396159 0.000000 2.432937 1.503013 2.744594 0.000000 2.177036 1.094124 3.393772 2.275490 0.000000 2.168236 3.391069 1.094857 3.798124 4.328617 0.000000 2.877443 2.165379 3.030202 1.111451 2.936412 3.931486 0.000000 3.353684 2.165819 3.788014 1.098740 2.494779 4.862151 1.782849 0.000000 2.484211 2.843342 1.507577 2.368916 3.897715 2.239082 2.682054 3.276164 0.000000 3.202041 3.550057 2.129525 2.852598 4.636088 2.537940 2.730634 3.760228 1.114220 0.000000 3.225759 3.679045 2.167528 3.262098 4.656480 2.625518 3.713589 4.015624 1.103221 1.775517 0.000000 2.748493 2.389374 2.438358 1.414132 3.287526 3.426550 2.078512 2.020038 1.398787 2.074431 2.011864 0.000000 1.877014 2.804782 2.828658 4.179096 2.970974 3.013339 4.551595 4.968097 4.224489 4.887257 4.793593 4.601194 0.000000 2.201832 3.443904 2.612395 4.634203 3.842084 2.423688 4.972933 5.534154 4.087717 4.696164 4.498565 4.767979 1.090994 0.000000 2.184645 2.859274 3.193171 4.175604 2.970740 3.392504 4.316778 4.958592 4.547247 5.032551 5.300212 4.854733 1.090980 1.881351 0.000000 2.144707 2.694565 3.262184 4.151301 2.566742 3.671359 4.746423 4.756143 4.457929 5.291247 4.933423 4.580033 1.094012 1.895215 1.897440 0.000000 3.801799 4.597891 4.664485 6.040532 4.474339 4.604830 6.387029 6.744016 6.103899 6.742469 6.580129 6.509311 1.925760 2.211245 2.213001 2.200563 0.000000 4.264815 5.185913 4.946038 6.546310 5.195437 4.684165 6.736180 7.342324 6.442822 6.933623 6.952798 7.004643 2.470975 2.474533 2.476133 3.087184 1.096620 0.000000 4.233234 4.735456 5.300414 6.220596 4.370136 5.405703 6.569309 6.791608 6.670041 7.328182 7.227494 6.877799 2.473638 3.096919 2.485213 2.469266 1.096486 1.820695 0.000000 4.239449 5.095766 4.980448 6.524619 4.982353 4.872807 7.001201 7.206446 6.372781 7.105847 6.678040 6.815927 2.472317 2.481607 3.097519 2.466526 1.096541 1.821027 1.820737 0.000000 C7H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0743 AuxInfo=1/0/N:1;2;3;4;9;13;17;12;5;6;7;8;10;11;14;15;16;18;19;20/rA:20nC0C0C0C0H0H0H0H0C0H0H0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2256,.0133,.0718;-.4137,-1.2039,-.0156;-.4784,1.1818,.1989;-1.8932,-1.1696,.247;.0903,-2.1212,-.3342;-.0161,2.121,.5196;-2.102,-1.1097,1.337;-2.3961,-2.0676,-.1376;-1.9645,1.179,-.0546;-2.4658,1.5554,.8666;-2.2343,1.8785,-.8639;-2.4767,-.0694,-.423;2.1018,.0363,.0209;2.1228,1.1256,-.0358;2.1499,-.4457,.9985;2.0523,-.5634,-.8928;4.0238,-.0025,-.0922;4.3966,.5691,.7663;4.3194,-1.0575,-.0482;4.2895,.4635,-1.0485; 4.9121459 0.9317282 0.8120278 -19.25023 -10.33510 -10.33216 -10.30775 -10.29768 -10.28744 -10.28379 -10.28014 -1.14211 -0.90358 -0.85461 -0.82954 -0.75312 -0.71913 -0.71216 -0.59507 -0.57250 -0.56781 -0.54756 -0.53503 -0.52859 -0.49290 -0.48533 -0.46968 -0.46254 -0.44903 -0.44076 -0.39588 -0.35011 -0.33751 -0.24326 -0.00544 0.10452 0.12475 0.13238 0.15080 0.15207 0.16826 0.17504 0.17652 0.18489 0.19013 0.19421 0.20113 0.21469 0.21862 0.22512 0.25705 0.26341 0.27496 0.27977 0.29387 0.30457 0.31414 0.31462 0.33546 0.35177 0.36668 0.38159 0.38697 0.39161 0.40053 0.40939 0.41812 0.43732 0.43921 0.45562 0.46698 0.47214 0.47540 0.48378 0.49479 0.50676 0.51732 0.52099 0.52299 0.52650 0.54184 0.54666 0.55237 0.55911 0.56675 0.57494 0.58192 0.59945 0.61342 0.63104 0.64532 0.66346 0.67973 0.69216 0.72192 0.73453 0.74164 0.75142 0.76580 0.78623 0.80920 0.82370 0.83217 0.85125 0.86764 0.89820 0.89854 0.92361 0.93864 0.94915 0.96807 0.97323 0.98617 0.99482 0.99850 1.02255 1.03633 1.03803 1.04608 1.06430 1.07289 1.08314 1.08803 1.09942 1.12455 1.13320 1.13909 1.16058 1.16833 1.17744 1.19653 1.21456 1.21785 1.24838 1.25505 1.26997 1.27863 1.29405 1.31007 1.33227 1.34362 1.36533 1.36842 1.37549 1.39178 1.42071 1.43254 1.44294 1.44986 1.45734 1.46848 1.47281 1.48242 1.48900 1.49532 1.50548 1.51398 1.52574 1.53088 1.53408 1.54533 1.55965 1.57145 1.58258 1.60055 1.61449 1.61850 1.62765 1.64480 1.68022 1.69260 1.71649 1.75820 1.77743 1.79140 1.79523 1.84141 1.86043 1.89193 1.92998 1.94200 1.95746 2.02905 2.04981 2.06600 2.09273 2.12728 2.14234 2.18131 2.20624 2.23664 2.31766 2.34114 2.34772 2.39082 2.40466 2.43170 2.45987 2.47297 2.48528 2.52915 2.55195 2.56786 2.61388 2.62216 2.63449 2.64589 2.65025 2.67938 2.71855 2.72209 2.73905 2.75194 2.75520 2.78840 2.80122 2.81406 2.83884 2.84509 2.85796 2.88716 2.89863 2.90917 2.91639 2.92714 2.94848 2.96197 2.96462 2.98234 2.98406 3.01081 3.02311 3.02991 3.04011 3.06608 3.07664 3.08345 3.09503 3.12125 3.13653 3.13995 3.14223 3.15127 3.16689 3.18692 3.19715 3.20668 3.21475 3.22540 3.23295 3.25705 3.26883 3.27481 3.30202 3.31760 3.33418 3.34639 3.36229 3.36512 3.38983 3.41127 3.43818 3.44858 3.46024 3.47010 3.48059 3.49609 3.50226 3.51200 3.52018 3.53563 3.53779 3.55658 3.57200 3.58965 3.61275 3.62247 3.63761 3.64866 3.66633 3.68664 3.69996 3.70830 3.72084 3.74359 3.75364 3.75596 3.76875 3.79234 3.80786 3.82373 3.83567 3.85853 3.86143 3.88814 3.89016 3.90782 3.92814 3.95474 3.96019 3.98236 3.98369 3.98935 3.99569 4.00937 4.01273 4.01684 4.02967 4.05284 4.05534 4.07341 4.08406 4.09579 4.11999 4.12464 4.13274 4.13997 4.15258 4.18471 4.19294 4.19820 4.20874 4.22309 4.23493 4.25228 4.25811 4.27921 4.28445 4.31257 4.33114 4.37195 4.38363 4.40323 4.41956 4.44394 4.45138 4.47076 4.49289 4.50610 4.51206 4.54881 4.57591 4.59888 4.64578 4.66753 4.67555 4.71420 4.73347 4.75889 4.77661 4.78074 4.79945 4.80628 4.82961 4.85532 4.87497 4.87930 4.91016 4.92263 4.94277 4.97867 5.01401 5.02123 5.03255 5.04261 5.08277 5.12067 5.13913 5.16901 5.18060 5.21178 5.23611 5.25210 5.28210 5.29082 5.32116 5.32361 5.36941 5.37737 5.37788 5.38283 5.40632 5.42600 5.45160 5.47531 5.50691 5.52851 5.58537 5.59847 5.62340 5.63914 5.64125 5.64890 5.65867 5.68308 5.72826 5.75867 5.81600 5.91421 5.95199 6.04171 6.18055 6.20242 6.22290 6.44498 6.51919 6.83692 6.96709 7.15376 7.41129 7.51273 22.58735 23.19879 23.24831 23.44119 23.45084 23.53674 24.17124 44.43996 -19.25090 -10.33430 -10.33137 -10.30943 -10.29037 -10.28763 -10.28698 -10.27925 -1.14370 -0.90470 -0.86220 -0.81990 -0.74039 -0.73328 -0.70714 -0.60111 -0.57049 -0.56671 -0.55099 -0.52909 -0.52484 -0.49732 -0.48696 -0.46359 -0.45846 -0.44566 -0.42708 -0.38871 -0.36188 -0.33991 -0.25983 0.00717 0.10731 0.11779 0.13116 0.15011 0.15197 0.17067 0.17418 0.17671 0.18657 0.18835 0.19565 0.20281 0.21715 0.22024 0.22725 0.25967 0.26697 0.27305 0.27791 0.29538 0.30467 0.31168 0.32395 0.33677 0.35710 0.36658 0.38023 0.38627 0.39057 0.39928 0.40684 0.41713 0.43495 0.43995 0.45528 0.46730 0.47329 0.47513 0.48360 0.49474 0.50598 0.51584 0.52075 0.52215 0.52848 0.54675 0.54921 0.55393 0.56129 0.56722 0.57498 0.58221 0.60141 0.61421 0.63118 0.64490 0.66448 0.68308 0.69623 0.72069 0.73542 0.74364 0.75009 0.77040 0.79035 0.81067 0.82354 0.83148 0.84865 0.86785 0.89824 0.89884 0.92359 0.93592 0.94795 0.96841 0.97484 0.98762 0.99435 0.99797 1.03302 1.03588 1.03962 1.04542 1.06424 1.07309 1.08131 1.08609 1.10066 1.12251 1.13070 1.13769 1.16115 1.16668 1.17758 1.19722 1.21202 1.21454 1.24820 1.25726 1.27006 1.27835 1.29591 1.31402 1.33338 1.34441 1.36551 1.36747 1.37643 1.39185 1.42158 1.43279 1.44251 1.45085 1.45675 1.46743 1.47176 1.48327 1.48938 1.49491 1.50542 1.51235 1.52223 1.53341 1.53701 1.54591 1.55965 1.57289 1.58399 1.59978 1.61588 1.62434 1.63057 1.64391 1.68304 1.69306 1.72043 1.75512 1.77014 1.78621 1.79031 1.83794 1.86861 1.89265 1.92723 1.94495 1.95796 2.02525 2.04876 2.06586 2.08994 2.12703 2.13865 2.17886 2.20434 2.23648 2.31482 2.34247 2.34868 2.39064 2.40590 2.42861 2.46633 2.47926 2.48573 2.52793 2.56107 2.56539 2.61483 2.62124 2.63326 2.64485 2.65121 2.68178 2.71668 2.72714 2.73578 2.75139 2.75454 2.78753 2.79709 2.81111 2.83889 2.84405 2.86276 2.88390 2.90275 2.90990 2.91675 2.92940 2.94768 2.95950 2.96567 2.98020 2.98700 3.01550 3.02260 3.03300 3.04377 3.06341 3.07527 3.08438 3.09346 3.12257 3.13622 3.14034 3.14272 3.15264 3.17493 3.18779 3.19529 3.20621 3.21884 3.22501 3.24043 3.25522 3.26783 3.27594 3.30225 3.31408 3.33462 3.34099 3.36396 3.36635 3.38953 3.41158 3.43825 3.44673 3.46236 3.47242 3.48345 3.49338 3.50111 3.51377 3.52100 3.53883 3.54127 3.56316 3.57547 3.59455 3.62085 3.62154 3.63742 3.64846 3.66677 3.68761 3.69822 3.71047 3.72122 3.74246 3.75583 3.76019 3.76814 3.79288 3.80991 3.82123 3.83826 3.85715 3.86276 3.88913 3.89320 3.90760 3.92805 3.95477 3.96235 3.98320 3.98569 3.99159 3.99765 4.01041 4.01415 4.01832 4.03044 4.05215 4.05945 4.07639 4.08664 4.09743 4.11964 4.12695 4.13216 4.14146 4.15636 4.18492 4.19393 4.19831 4.20862 4.22032 4.23474 4.25348 4.25758 4.27829 4.28475 4.31321 4.33014 4.37160 4.38985 4.40310 4.42259 4.44541 4.45548 4.47051 4.49339 4.50399 4.51106 4.55080 4.57693 4.59986 4.64605 4.67135 4.67955 4.71333 4.73444 4.75656 4.77414 4.78244 4.79873 4.80572 4.82592 4.85665 4.87421 4.87943 4.90555 4.92340 4.94071 4.97437 5.01457 5.02561 5.03691 5.04648 5.07987 5.11858 5.13845 5.17229 5.18252 5.21683 5.23882 5.25282 5.28361 5.29006 5.31981 5.33177 5.36773 5.37964 5.38373 5.38630 5.41567 5.42653 5.45034 5.47171 5.50531 5.52596 5.58741 5.59688 5.62515 5.64002 5.64246 5.65393 5.66328 5.68286 5.72728 5.75843 5.81514 5.91415 5.95544 6.04069 6.17973 6.20530 6.22257 6.44381 6.51852 6.83548 6.96529 7.15224 7.41011 7.51145 22.59158 23.18816 23.24984 23.44190 23.44987 23.54853 24.17038 44.43934 1-A. 1.1490 0.1984 0.7820 1.4040 -54.8974 -45.6253 -51.7854 -0.3981 -2.1482 0.2859 -4.1280 5.1440 -1.0160 -0.3981 -2.1482 0.2859 -11.0517 -0.5461 -1.4365 -8.9708 1.0271 6.0941 -1.4468 0.6185 -1.9845 1.2387 -1723.3789 -313.2160 -97.1940 0.3988 -5.9912 2.3358 5.0698 2.1243 -2.3242 -293.3257 -271.3706 -71.6658 -1.6331 5.1518 -0.6447 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 466 466 466 466 466 MxSgAt= 20 MxSgA2= 20. 1 open 1 0 1 -348.853366332506 -348.912621391646 -0.059255059140 -348.958481058237 -0.045859666591 -348.985511770256 -0.027030712019 -348.987385189254 -0.001873418998 -348.988259291131 -0.000874101877 -348.988397325651 -0.000138034520 -348.988424648453 -0.000027322802 -348.988430659206 -0.000006010753 -348.988431824244 -0.000001165039 -348.988433234717 -0.000001410473 -348.988433446921 -0.000000212204 -348.988433554739 -0.000000107819 -348.988433682763 -0.000000128024 -348.988433708412 -0.000000025649 -348.988433713094 -0.000000004682 -348.988433714223 -0.000000001129 -348.988433714628 -0.000000000405 -348.988433714692 -0.000000000064 -348.988433714706 -0.000000000014 -348.988433715 20 0.9195 3.470173855819e+02 -1.539131690224e+03 4.795073852609e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64424036810 LenY= 64423817318 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C H H H H C H H O C H H H C H H H 13 13 13 13 1 1 1 1 13 1 1 17 13 1 1 1 13 1 1 1 0.33673 -0.04756 -0.03742 0.02649 0.01132 0.01136 -0.00854 -0.00148 0.03189 -0.01577 -0.01009 -0.01093 0.06545 0.02114 0.02209 0.02537 0.25282 -0.00529 -0.00566 -0.00548 189.27214 -26.73319 -21.03276 14.88942 25.29797 25.39176 -19.09707 -3.31606 17.92568 -35.23872 -22.54906 3.31349 36.79005 47.23864 49.36820 56.70636 142.10926 -11.82177 -12.65559 -12.24461 67.53701 -9.53907 -7.50501 5.31292 9.02694 9.06041 -6.81431 -1.18325 6.39633 -12.57405 -8.04607 1.18234 13.12760 16.85592 17.61580 20.23424 50.70812 -4.21830 -4.51583 -4.36918 63.13439 -8.91723 -7.01577 4.96658 8.43849 8.46978 -6.37010 -1.10612 5.97936 -11.75437 -7.52156 1.10526 12.27184 15.75711 16.46746 18.91520 47.40255 -3.94332 -4.22145 -4.08436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.390808 0.284528 0.261222 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12 O 17 0.9968 -0.0334 -0.0728 0.0368 0.9983 0.0457 0.0712 -0.0483 0.9963 -0.1616 0.0761 0.0855 -21.689 10.213 11.477 -7.739 3.644 4.095 -7.235 3.407 3.828 13 C 13 0.3095 0.9141 -0.262 0.4266 0.1128 0.8974 0.8499 -0.3895 -0.355 -0.0028 9.0E-4 0.0019 -1.499 0.495 1.004 -0.535 0.176 0.358 -0.5 0.165 0.335 14 H 1 -0.097 0.9675 -0.2335 0.5495 0.2477 0.7979 0.8298 -0.0509 -0.5557 -0.0031 -0.0021 0.0052 -1.645 -1.122 2.767 -0.587 -0.4 0.987 -0.549 -0.374 0.923 15 H 1 0.3425 0.8262 -0.4473 -0.308 0.5485 0.7774 0.8876 -0.1284 0.4423 -0.0023 -0.0017 0.004 -1.225 -0.884 2.108 -0.437 -0.315 0.752 -0.409 -0.295 0.703 16 H 1 0.0459 0.821 0.5691 0.0381 -0.5707 0.8203 0.9982 -0.0159 -0.0575 -0.3064 -0.306 0.6124 -41.112 -41.06 82.172 -14.67 -14.651 29.321 -13.714 -13.696 27.41 17 C 13 -0.0201 0.8368 -0.5471 0.8915 -0.2327 -0.3887 0.4526 0.4955 0.7413 -0.0379 -0.0059 0.0439 -20.242 -3.161 23.403 -7.223 -1.128 8.351 -6.752 -1.054 7.806 18 H 1 0.0589 0.0571 0.9966 0.9162 0.3934 -0.0766 -0.3965 0.9176 -0.0291 -0.0377 -0.0065 0.0442 -20.117 -3.475 23.593 -7.178 -1.24 8.419 -6.71 -1.159 7.87 19 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C H H H H C H H O C H H H C H H H 13 13 13 13 1 1 1 1 13 1 1 17 13 1 1 1 13 1 1 1 0.33673 -0.04756 -0.03742 0.02649 0.01132 0.01136 -0.00854 -0.00148 0.03189 -0.01577 -0.01009 -0.01093 0.06545 0.02114 0.02209 0.02537 0.25282 -0.00529 -0.00566 -0.00548 189.27214 -26.73319 -21.03276 14.88942 25.29797 25.39176 -19.09707 -3.31606 17.92568 -35.23872 -22.54906 3.31349 36.79005 47.23864 49.36820 56.70636 142.10926 -11.82177 -12.65559 -12.24461 67.53701 -9.53907 -7.50501 5.31292 9.02694 9.06041 -6.81431 -1.18325 6.39633 -12.57405 -8.04607 1.18234 13.12760 16.85592 17.61580 20.23424 50.70812 -4.21830 -4.51583 -4.36918 63.13439 -8.91723 -7.01577 4.96658 8.43849 8.46978 -6.37010 -1.10612 5.97936 -11.75437 -7.52156 1.10526 12.27184 15.75711 16.46746 18.91520 47.40255 -3.94332 -4.22145 -4.08436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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1.92723 1.94495 1.95796 2.02525 2.04876 2.06586 2.08994 2.12703 2.13865 2.17886 2.20434 2.23648 2.31482 2.34247 2.34868 2.39064 2.40590 2.42861 2.46633 2.47926 2.48573 2.52793 2.56107 2.56539 2.61483 2.62124 2.63326 2.64485 2.65121 2.68178 2.71668 2.72714 2.73578 2.75139 2.75454 2.78753 2.79709 2.81111 2.83889 2.84405 2.86276 2.88390 2.90275 2.90990 2.91675 2.92940 2.94768 2.95950 2.96567 2.98020 2.98700 3.01550 3.02260 3.03300 3.04377 3.06341 3.07527 3.08438 3.09346 3.12257 3.13622 3.14034 3.14272 3.15264 3.17493 3.18779 3.19529 3.20621 3.21884 3.22501 3.24043 3.25522 3.26783 3.27594 3.30225 3.31408 3.33462 3.34099 3.36396 3.36635 3.38953 3.41158 3.43825 3.44673 3.46236 3.47242 3.48345 3.49338 3.50111 3.51377 3.52100 3.53883 3.54127 3.56316 3.57547 3.59455 3.62085 3.62154 3.63742 3.64846 3.66677 3.68761 3.69822 3.71047 3.72122 3.74246 3.75583 3.76019 3.76814 3.79288 3.80991 3.82123 3.83826 3.85715 3.86276 3.88913 3.89320 3.90760 3.92805 3.95477 3.96235 3.98320 3.98569 3.99159 3.99765 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-348.9884337 S2=0.919539 S2-1=0. S2A=0.372101 RMSD=9.421e-09 Dipole=0.4520629,0.0780517,0.3076705 Quadrupole=-3.0690921,3.8244732,-0.7553811,-0.2960053,-1.5971284,0.2125702 PG=C01 [X(C7H12O1)] 0 0.225574 0.013348 0.07177 0 -0.413705 -1.203855 -0.015613 0 -0.478431 1.181804 0.198909 0 -1.893203 -1.169558 0.246987 0 0.090341 -2.121229 -0.334157 0 -0.016105 2.121026 0.519579 0 -2.102027 -1.10966 1.337 0 -2.396105 -2.067554 -0.137621 0 -1.964538 1.178999 -0.0546 0 -2.465768 1.555438 0.866567 0 -2.234332 1.878531 -0.863898 0 -2.476749 -0.069405 -0.423018 0 2.101759 0.036269 0.020928 0 2.122787 1.125582 -0.035845 0 2.149929 -0.445688 0.998494 0 2.052272 -0.563365 -0.892774 0 4.023804 -0.002499 -0.09217 0 4.396605 0.569077 0.766256 0 4.319376 -1.057479 -0.048165 0 4.289459 0.463514 -1.048549