Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 42 42 593 (5D, 7F) def2TZVPP 81 C1[X(C11H18)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4926,.0062,.5339;-3.3809,.0406,.9381;-3.5276,.1016,-.569;-2.091,-.3509,-.837;-1.2588,-.7502,1.2834;-1.3641,1.0553,.8134;-3.6998,.8944,1.5479;-3.6304,-.9211,1.4032;-4.3234,-.5209,-1.0082;-3.6861,1.1365,-.9098;-2.0207,-1.4395,-.9841;-1.584,.1307,-1.6875;.4299,-.0129,.0778;.8592,1.2541,-.6739;1.3069,.0545,1.3339;.9402,-1.1584,-.6429;2.4092,1.192,-.4404;.5945,1.2316,-1.7409;.4169,2.1644,-.2322;2.6109,-.0059,.5314;1.1675,-.8027,2.0108;1.1739,.9873,1.9043;2.3859,-1.3401,-.224;.6036,-1.3955,-1.6568;2.9655,1.0531,-1.3802;2.7775,2.1204,.0213;3.5514,.0431,1.1002;2.5715,-2.2022,.4455;3.0453,-1.4684,-1.0981; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_727_C-TS-cyclobutane-ABO-fo_tight_redo_stableSP/Gau-42265.inp" -scrdir="/fast/scratch/foo/job_727_C-TS-cyclobutane-ABO-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 21 22 23 24 25 26 27 28 29 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 666 A 593 A 867 666 638.0547713244 29 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 -0.0231391002 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4926,.0061,.5339;-3.3809,.0406,.9381;-3.5276,.1016,-.569;-2.091,-.3509,-.837;-1.2588,-.7502,1.2834;-1.3641,1.0553,.8134;-3.6998,.8944,1.5479;-3.6304,-.9211,1.4032;-4.3234,-.5209,-1.0082;-3.6861,1.1365,-.9098;-2.0207,-1.4395,-.9841;-1.584,.1307,-1.6875;.4299,-.0129,.0778;.8592,1.2541,-.6739;1.3069,.0545,1.3339;.9402,-1.1585,-.6428;2.4092,1.192,-.4404;.5945,1.2316,-1.7409;.4169,2.1644,-.2322;2.6109,-.0059,.5314;1.1675,-.8027,2.0108;1.1739,.9873,1.9043;2.3859,-1.3401,-.224;.6036,-1.3955,-1.6568;2.9655,1.0531,-1.3802;2.7775,2.1205,.0213;3.5514,.0431,1.1003;2.5715,-2.2022,.4455;3.0453,-1.4684,-1.0981; 0.000000 1.931364 0.000000 2.316613 1.515385 0.000000 1.537816 2.228855 1.529822 0.000000 1.090162 2.290854 3.050302 2.312565 0.000000 1.093347 2.261099 2.738840 2.286818 1.868677 0.000000 2.586276 1.096642 2.267032 3.134735 2.955210 2.453694 0.000000 2.487104 1.097043 2.223931 2.777263 2.380803 3.064352 1.822633 0.000000 3.266369 2.234188 1.101672 2.245351 3.833496 3.815753 2.987633 2.540712 0.000000 2.858877 2.169933 1.101030 2.182141 3.776412 2.892640 2.469623 3.096224 1.778429 0.000000 2.161725 2.781283 2.195005 1.100744 2.489385 3.144226 3.831131 2.925584 2.479246 3.068322 0.000000 2.226773 3.182857 2.242685 1.101082 3.115739 2.675411 3.940526 3.853109 2.896579 2.456671 1.775070 0.000000 1.975918 3.907012 4.011612 2.702940 2.201921 2.213737 4.476415 4.366604 4.902110 4.386041 3.027855 2.681894 0.000000 2.923539 4.695662 4.536877 3.362476 3.511970 2.682285 5.084269 5.403915 5.488282 4.552887 3.955407 2.873769 1.534518 0.000000 2.911926 4.704464 5.195689 4.052461 2.689341 2.899460 5.081122 5.033219 6.125024 5.579801 4.321731 4.182283 1.533404 2.381324 0.000000 2.942722 4.754881 4.642684 3.142953 2.951693 3.511620 5.526582 5.013287 5.314606 5.171112 2.993700 3.020716 1.446404 2.414135 2.347973 0.000000 4.192803 6.062269 6.037486 4.773848 4.494175 3.978538 6.431293 6.658903 6.970210 6.113571 5.181119 4.315914 2.374474 1.568740 2.378483 2.779119 0.000000 3.321509 4.939531 4.431937 3.245504 4.063051 3.223607 5.419459 5.689396 5.271947 4.361533 3.813998 2.441446 2.209900 1.099565 3.368575 2.652867 2.232930 0.000000 2.981765 4.505874 4.464027 3.603034 3.687745 2.344172 4.661347 5.345575 5.502996 4.283681 4.415302 3.202718 2.199289 1.104244 2.774222 3.388780 2.226729 1.782658 0.000000 4.103532 6.005766 6.237298 4.909141 4.011715 4.123912 6.455112 6.368017 7.121792 6.560040 5.079726 4.747579 2.227733 2.471646 1.532333 2.344911 1.555672 3.280380 3.179152 0.000000 3.148284 4.748674 5.432965 4.351084 2.533519 3.360862 5.175422 4.837682 6.272440 5.987285 4.420334 4.703130 2.214584 3.396080 1.101124 2.687014 3.395478 4.306065 3.794495 2.215157 0.000000 3.154491 4.751407 5.385696 4.468217 3.053232 2.763382 4.887551 5.193684 6.401354 5.617890 4.943416 4.608780 2.211352 2.611036 1.101478 3.338690 2.658155 3.699060 2.554068 2.221767 1.793189 0.000000 4.174926 6.042614 6.096531 4.625748 3.987993 4.569187 6.720772 6.246576 6.804476 6.593429 4.472802 4.479459 2.383037 3.043614 2.352903 1.516121 2.541458 3.481993 4.019823 1.549665 2.601468 3.378696 0.000000 3.340361 4.967098 4.526777 3.004067 3.539709 3.997572 5.833794 5.245521 5.045853 5.036909 2.709496 2.667553 2.225015 2.837601 3.397212 1.094345 3.381549 2.628501 3.838931 3.278516 3.757745 4.322560 2.287517 0.000000 4.963335 6.832012 6.612432 5.275871 5.309522 4.853624 7.281827 7.426366 7.466173 6.668735 5.588559 4.652244 3.113145 2.230683 3.333818 3.088123 1.100866 2.404962 3.008083 2.213915 4.263294 3.741955 2.720329 3.413330 0.000000 4.792338 6.564419 6.646677 5.526870 5.111226 4.349100 6.766696 7.226448 7.645824 6.603982 6.058562 5.089360 3.172642 2.216692 2.855466 3.816790 1.100402 2.942936 2.374579 2.193003 3.885230 2.720523 3.491286 4.461364 1.771673 0.000000 5.075803 6.934161 7.273354 5.978675 4.878557 5.026833 7.314656 7.252545 8.171606 7.590540 6.131087 5.843896 3.285166 3.444138 2.256653 3.361590 2.235662 4.269409 4.012517 1.100186 2.688377 2.681501 2.241675 4.284876 2.741489 2.465436 0.000000 4.626166 6.379937 6.598146 5.177936 4.181054 5.122092 7.080467 6.404833 7.244235 7.220838 4.869653 5.221103 3.084580 4.016339 2.735110 2.221472 3.511614 4.525457 4.916137 2.198304 2.525820 3.775448 1.107124 2.990466 3.752993 4.348250 2.535747 0.000000 5.042837 6.907881 6.778484 5.262952 4.971125 5.428268 7.621033 7.149876 7.429854 7.220260 5.067325 4.933024 3.215855 3.517284 3.354941 2.175933 2.813350 3.702690 4.566811 2.232273 3.692475 4.306633 1.102382 2.505837 2.538502 3.768935 2.715418 1.773547 0.000000 C11H18 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 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4926,.0061,.5339;-3.3809,.0406,.9381;-3.5276,.1016,-.569;-2.091,-.3509,-.837;-1.2588,-.7502,1.2834;-1.3641,1.0553,.8134;-3.6998,.8944,1.5479;-3.6304,-.9211,1.4032;-4.3234,-.5209,-1.0082;-3.6861,1.1365,-.9098;-2.0207,-1.4395,-.9841;-1.584,.1307,-1.6875;.4299,-.0129,.0778;.8592,1.2541,-.6739;1.3069,.0545,1.3339;.9402,-1.1585,-.6428;2.4092,1.192,-.4404;.5945,1.2316,-1.7409;.4169,2.1644,-.2322;2.6109,-.0059,.5314;1.1675,-.8027,2.0108;1.1739,.9873,1.9043;2.3859,-1.3401,-.224;.6036,-1.3955,-1.6568;2.9655,1.0531,-1.3802;2.7775,2.1205,.0213;3.5514,.0431,1.1003;2.5715,-2.2022,.4455;3.0453,-1.4684,-1.0981; 2.5290963 0.6006765 0.5937551 -10.29658 -10.29181 -10.28640 -10.28277 -10.28276 -10.28118 -10.28111 -10.27968 -10.27450 -10.27195 -10.26635 -0.97882 -0.91984 -0.83282 -0.81500 -0.78442 -0.76265 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0.88112 0.89222 0.91257 0.92357 0.93794 0.95251 0.95499 0.96162 0.96844 0.97335 0.98050 0.98927 0.99685 1.00830 1.02480 1.03042 1.04161 1.04435 1.05259 1.06565 1.07447 1.08602 1.09181 1.09608 1.10871 1.11855 1.13222 1.13539 1.13884 1.15234 1.15445 1.16300 1.16697 1.17146 1.17929 1.18942 1.19369 1.20068 1.21864 1.22719 1.23535 1.24755 1.25841 1.26014 1.27164 1.27648 1.29105 1.29626 1.30080 1.31899 1.32382 1.33102 1.34170 1.34837 1.35309 1.36228 1.37464 1.38230 1.39350 1.40584 1.41290 1.41317 1.42193 1.42977 1.44357 1.45289 1.46138 1.46484 1.47309 1.48683 1.49859 1.50154 1.51852 1.52034 1.52828 1.53687 1.54337 1.54780 1.55812 1.56978 1.57402 1.58420 1.58854 1.59448 1.60168 1.60805 1.62835 1.64807 1.65496 1.66158 1.67675 1.69372 1.70084 1.70585 1.71591 1.74116 1.74562 1.75408 1.76186 1.77915 1.78153 1.79470 1.80214 1.82337 1.83381 1.84528 1.85238 1.87789 1.88134 1.89656 1.90689 1.92595 1.93984 1.97965 1.98909 2.00111 2.03284 2.06847 2.09684 2.11567 2.14057 2.16622 2.18726 2.20443 2.22061 2.25337 2.26936 2.29555 2.32010 2.34401 2.36640 2.39940 2.40808 2.44002 2.45429 2.46240 2.48531 2.49867 2.53964 2.54584 2.55156 2.56420 2.57028 2.57767 2.58945 2.61448 2.62570 2.65310 2.65610 2.66377 2.67217 2.68914 2.69127 2.70221 2.71382 2.71930 2.73370 2.74686 2.75993 2.77133 2.78960 2.79720 2.80457 2.82122 2.82806 2.85193 2.86287 2.87810 2.88145 2.88646 2.89514 2.91230 2.92854 2.93191 2.93847 2.94550 2.96051 2.96504 2.99217 2.99951 3.01214 3.01653 3.03046 3.03932 3.04423 3.05682 3.07634 3.07903 3.08634 3.10560 3.10914 3.13629 3.14478 3.15242 3.15691 3.17839 3.18005 3.18771 3.18858 3.19968 3.21174 3.22896 3.23838 3.24152 3.26164 3.26382 3.28057 3.28079 3.29025 3.30965 3.31338 3.32624 3.33385 3.34224 3.35154 3.35852 3.36204 3.36987 3.37873 3.38417 3.39029 3.39919 3.41203 3.41712 3.42059 3.43393 3.44094 3.44567 3.46215 3.47695 3.47912 3.48298 3.50200 3.50883 3.51155 3.52046 3.53915 3.54612 3.55838 3.56700 3.57789 3.58982 3.59196 3.60438 3.60816 3.62024 3.64598 3.65099 3.65928 3.66949 3.68641 3.68849 3.70337 3.71191 3.72277 3.72480 3.73392 3.73496 3.74089 3.75473 3.76468 3.77662 3.78772 3.78905 3.80252 3.81804 3.83303 3.84295 3.84833 3.85942 3.87180 3.87593 3.88292 3.90250 3.90936 3.92197 3.92466 3.93812 3.95080 3.96228 3.96554 3.96836 3.98550 4.00028 4.00122 4.01536 4.03216 4.04043 4.04389 4.04806 4.05318 4.05731 4.06650 4.07685 4.09817 4.10435 4.11661 4.12130 4.13150 4.13269 4.14286 4.15950 4.16577 4.17631 4.18501 4.18826 4.19324 4.20207 4.21606 4.23353 4.23630 4.24309 4.25176 4.26168 4.27361 4.27946 4.28407 4.28713 4.29429 4.30336 4.31025 4.33267 4.33855 4.35168 4.35271 4.36398 4.38630 4.39574 4.40309 4.40697 4.42771 4.43744 4.44513 4.46199 4.47292 4.48311 4.49249 4.50563 4.51864 4.52706 4.53778 4.55384 4.56221 4.57681 4.58387 4.59853 4.61058 4.61459 4.63450 4.64305 4.65904 4.67037 4.67240 4.69041 4.70133 4.70173 4.72524 4.74462 4.74817 4.75671 4.77098 4.78170 4.79750 4.81078 4.82493 4.84120 4.84410 4.85511 4.87124 4.89141 4.90310 4.91074 4.91778 4.93585 4.94360 4.96793 4.97792 4.98407 4.99344 5.01513 5.03187 5.03719 5.05031 5.06419 5.07179 5.07830 5.08315 5.09788 5.10497 5.12230 5.14835 5.15845 5.16543 5.17529 5.17737 5.20170 5.21194 5.21770 5.23156 5.25149 5.27306 5.28559 5.29925 5.31828 5.33418 5.34349 5.35049 5.37516 5.40823 5.41876 5.43392 5.45878 5.47038 5.48311 5.51016 5.52906 5.53594 5.55722 5.57027 5.57818 5.58934 5.60264 5.61139 5.63184 5.63558 5.63928 5.67972 5.69058 5.70550 5.71732 5.73720 5.76720 5.77771 5.79295 5.80406 5.81743 5.85702 5.87295 5.90888 5.92429 5.94272 5.95421 5.97969 22.94401 23.09480 23.30939 23.40160 23.45263 23.49934 23.53593 23.59866 23.61594 23.65559 23.92908 -10.29891 -10.28644 -10.28455 -10.28401 -10.28034 -10.27999 -10.27928 -10.27610 -10.27530 -10.27495 -10.27222 -0.97936 -0.91416 -0.83650 -0.81452 -0.78868 -0.75895 -0.72870 -0.69035 -0.64064 -0.63711 -0.60221 -0.56702 -0.55945 -0.55770 -0.53815 -0.52280 -0.48871 -0.48063 -0.46305 -0.44889 -0.44813 -0.44225 -0.42113 -0.41323 -0.40986 -0.40574 -0.40153 -0.39516 -0.38083 -0.32753 -0.25606 0.01652 0.10399 0.11945 0.13026 0.13440 0.14708 0.15385 0.15920 0.16350 0.17151 0.17196 0.18043 0.19030 0.19851 0.20941 0.21469 0.22104 0.22161 0.23154 0.23343 0.24739 0.25413 0.25954 0.26501 0.26812 0.27420 0.27812 0.29040 0.30169 0.30421 0.30576 0.31108 0.31495 0.32215 0.33083 0.34381 0.36169 0.37712 0.38001 0.39452 0.40041 0.40641 0.42070 0.43233 0.44064 0.44521 0.45334 0.45756 0.46673 0.47353 0.47486 0.47761 0.48941 0.49757 0.49844 0.50168 0.50626 0.51337 0.51908 0.52261 0.52591 0.52762 0.52835 0.53447 0.53675 0.54569 0.55020 0.55391 0.55452 0.56224 0.56717 0.57944 0.58288 0.58456 0.59413 0.59698 0.60082 0.62497 0.63836 0.64396 0.65424 0.67626 0.67740 0.69761 0.72158 0.72848 0.74308 0.78314 0.78825 0.79487 0.80868 0.81377 0.83287 0.83511 0.84345 0.86174 0.87033 0.88194 0.89284 0.91109 0.92320 0.93791 0.95324 0.95445 0.96217 0.97111 0.97253 0.97959 0.98843 0.99836 1.00823 1.02388 1.03289 1.04262 1.04304 1.05275 1.06663 1.07486 1.08514 1.09052 1.09765 1.10740 1.11899 1.13144 1.13555 1.13865 1.15186 1.15422 1.16346 1.16516 1.17184 1.17987 1.18923 1.19173 1.20180 1.21851 1.22777 1.23488 1.24834 1.25901 1.26139 1.27046 1.27667 1.29170 1.29693 1.30098 1.31880 1.32449 1.33246 1.34469 1.34869 1.35286 1.36131 1.37512 1.38028 1.39269 1.40612 1.41297 1.41496 1.42300 1.42993 1.44476 1.45317 1.46140 1.46483 1.47321 1.48510 1.49801 1.50008 1.51895 1.52020 1.52944 1.53693 1.54307 1.54897 1.55919 1.57029 1.57439 1.58371 1.58936 1.59525 1.59937 1.60617 1.62828 1.64922 1.65656 1.66345 1.67654 1.69092 1.70439 1.70680 1.71724 1.74224 1.74697 1.75346 1.76170 1.77909 1.78152 1.79650 1.80247 1.82487 1.83506 1.84790 1.85158 1.87836 1.88327 1.89601 1.90792 1.92557 1.94099 1.97798 1.98644 1.99599 2.02638 2.06998 2.09238 2.11477 2.14138 2.16631 2.18466 2.20618 2.22108 2.25563 2.26770 2.29461 2.32177 2.34471 2.36884 2.39948 2.40817 2.43799 2.45348 2.46320 2.48551 2.49916 2.54241 2.54684 2.55107 2.56556 2.57058 2.57817 2.59038 2.61541 2.62677 2.65400 2.65850 2.66295 2.67255 2.68896 2.69093 2.70155 2.71359 2.71936 2.73513 2.74928 2.76071 2.77047 2.78991 2.79548 2.80367 2.82122 2.82705 2.84971 2.86302 2.87849 2.88211 2.88614 2.89447 2.91319 2.92867 2.93262 2.93708 2.94556 2.95868 2.96435 2.99214 3.00075 3.01195 3.01629 3.03107 3.03762 3.04776 3.05772 3.07577 3.07857 3.08736 3.10203 3.10965 3.13741 3.14683 3.15251 3.15690 3.17753 3.18155 3.18616 3.18966 3.20260 3.21307 3.22850 3.23831 3.24089 3.26080 3.26375 3.27898 3.28120 3.29058 3.31203 3.31458 3.32681 3.33766 3.34280 3.35137 3.35835 3.36217 3.37169 3.37735 3.38349 3.39179 3.39992 3.41180 3.41519 3.42197 3.43876 3.44029 3.44221 3.46039 3.47751 3.48060 3.48304 3.50017 3.50603 3.51329 3.51842 3.54012 3.54689 3.55988 3.56568 3.57254 3.59067 3.59219 3.60528 3.60894 3.62252 3.64534 3.65206 3.65931 3.66968 3.68634 3.68870 3.70327 3.71060 3.72246 3.72638 3.73351 3.73548 3.73924 3.75819 3.76480 3.77704 3.78601 3.78934 3.80370 3.81856 3.83209 3.84228 3.84704 3.86013 3.87225 3.87571 3.88258 3.90289 3.90993 3.92178 3.92419 3.93901 3.94974 3.96246 3.96636 3.96890 3.98313 3.99994 4.00059 4.01080 4.03123 4.04132 4.04264 4.04830 4.05377 4.05688 4.06556 4.07736 4.09970 4.10334 4.11697 4.12301 4.13127 4.13289 4.14364 4.15964 4.16630 4.17707 4.18628 4.18957 4.19329 4.20380 4.21668 4.23350 4.23675 4.24254 4.25186 4.26203 4.27250 4.27986 4.28336 4.28882 4.29525 4.30482 4.31137 4.33317 4.33866 4.35221 4.35296 4.36523 4.38653 4.39713 4.40300 4.40675 4.42889 4.43721 4.44626 4.46286 4.47314 4.48425 4.49183 4.50691 4.52038 4.52574 4.53953 4.55484 4.56433 4.57679 4.58529 4.59731 4.61157 4.61518 4.63648 4.64525 4.66042 4.67202 4.67436 4.69215 4.70145 4.70481 4.72633 4.74498 4.74907 4.75816 4.77212 4.78198 4.79961 4.81212 4.82533 4.84222 4.84661 4.85491 4.87411 4.89194 4.90466 4.91150 4.91659 4.93523 4.94479 4.96767 4.97789 4.98476 4.99528 5.01508 5.03178 5.03833 5.05029 5.06231 5.07303 5.07842 5.08424 5.09808 5.10502 5.12249 5.14866 5.15616 5.16312 5.17609 5.17694 5.20072 5.21282 5.21842 5.23152 5.25282 5.27295 5.28596 5.29943 5.31730 5.33497 5.34330 5.35040 5.37494 5.40912 5.41805 5.43508 5.45978 5.47341 5.48339 5.50826 5.52899 5.53618 5.55625 5.57078 5.57832 5.58862 5.60365 5.61016 5.63228 5.63434 5.64047 5.68199 5.69054 5.70503 5.71727 5.73980 5.76684 5.77902 5.79326 5.80511 5.81887 5.85598 5.87406 5.90988 5.92384 5.94277 5.95462 5.98068 22.95167 23.08024 23.31438 23.40216 23.45348 23.49981 23.53815 23.59869 23.61789 23.65545 23.92805 1-A. 0.3422 0.4144 -0.0384 0.5388 -71.7245 -70.2432 -69.8221 0.2029 0.3296 0.0837 -1.1279 0.3534 0.7745 0.2029 0.3296 0.0837 12.9653 4.1841 -2.5275 -3.2307 -1.8584 -2.4200 2.5444 -1.0902 3.2115 0.4059 -2308.0284 -414.0485 -385.7713 5.4179 13.8058 2.0484 1.1847 -2.3625 -0.9166 -432.0559 -440.0055 -127.7388 3.6042 2.3239 -1.4963 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= 663 663 663 663 663 MxSgAt= 29 MxSgA2= 29. 1 open 1 0 1 -429.675222839108 -429.742202189340 -0.066979350232 -429.809756471522 -0.067554282182 -429.817505186797 -0.007748715275 -429.818575184536 -0.001069997739 -429.818841350880 -0.000266166344 -429.818958075762 -0.000116724882 -429.818994611432 -0.000036535670 -429.819011044135 -0.000016432703 -429.819044704393 -0.000033660258 -429.819048888943 -0.000004184550 -429.819049172771 -0.000000283829 -429.819049293076 -0.000000120304 -429.819049455970 -0.000000162894 -429.819049506796 -0.000000050826 -429.819049516579 -0.000000009783 -429.819049517487 -0.000000000908 -429.819049517756 -0.000000000270 -429.819049517786 -0.000000000029 -429.819049518 19 0.7762 4.271334313899e+02 -2.271490653079e+03 7.765065399474e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423573154 LenY= 64423128932 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. 0.7762 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 C C C C H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.03721 0.17968 -0.02211 0.07069 0.02221 0.01661 -0.00505 -0.00591 0.00290 0.00054 -0.00087 -0.00074 0.21981 -0.06307 -0.00807 -0.09914 0.02052 0.00044 -0.00300 0.01358 0.00075 0.00016 0.03943 0.00831 -0.00023 0.00088 0.00011 -0.01916 -0.00727 20.91607 100.99761 -12.42826 39.73354 49.64842 37.12056 -11.28043 -13.20191 6.47761 1.20827 -1.95274 -1.64898 123.55367 -35.45055 -4.53749 -55.72735 11.53183 0.97978 -6.70026 7.63290 1.67975 0.36261 22.16181 18.56489 -0.52211 1.96185 0.24154 -42.81210 -16.25600 7.46337 36.03846 -4.43471 14.17792 17.71579 13.24554 -4.02514 -4.71077 2.31137 0.43114 -0.69679 -0.58840 44.08702 -12.64964 -1.61909 -19.88490 4.11485 0.34961 -2.39082 2.72361 0.59937 0.12939 7.90789 6.62441 -0.18630 0.70004 0.08619 -15.27642 -5.80055 6.97685 33.68918 -4.14562 13.25368 16.56093 12.38209 -3.76275 -4.40368 2.16070 0.40303 -0.65136 -0.55004 41.21307 -11.82503 -1.51354 -18.58864 3.84661 0.32682 -2.23497 2.54606 0.56030 0.12095 7.39238 6.19258 -0.17416 0.65440 0.08057 -14.28058 -5.42242 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 -0.172030 0.597715 -0.003841 -0.014895 0.004617 0.007766 0.002532 -0.000279 -0.002781 -0.003272 -0.009173 -0.002814 0.498188 0.022257 0.000304 0.192194 0.023258 0.005673 0.000605 0.020713 0.005133 0.002606 0.002687 0.029936 0.000726 0.001304 0.000233 -0.005291 -0.008764 0.098882 -0.298573 -0.004125 -0.013164 0.001000 -0.009348 0.011106 0.024065 -0.003545 -0.002742 0.005709 -0.003992 -0.275240 -0.044250 -0.004671 -0.305499 -0.015852 -0.005447 0.000854 -0.021355 0.000116 -0.003605 -0.007051 0.017233 -0.004197 -0.000985 -0.000330 0.005041 0.004044 0.073148 -0.299142 0.007966 0.028059 -0.005616 0.001581 -0.013638 -0.023785 0.006326 0.006014 0.003464 0.006806 -0.222948 0.021993 0.004366 0.113305 -0.007406 -0.000226 -0.001458 0.000643 -0.005249 0.000999 0.004363 -0.047169 0.003471 -0.000319 0.000097 0.000250 0.004720 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 0.018725 0.026908 0.003209 -0.003277 0.002650 0.001851 -0.011965 0.013971 0.001546 -0.000233 0.000410 0.003699 0.026619 -0.018491 -0.005345 -0.464071 -0.000039 0.003330 0.004688 -0.006112 -0.002304 0.002296 -0.020591 -0.032281 -0.003703 -0.000047 -0.001736 0.005380 0.000579 0.100432 0.038221 0.007705 -0.011421 0.004794 0.000904 -0.007686 -0.003626 0.003309 0.002185 -0.003589 -0.002983 -0.130100 0.003957 0.000805 0.295186 0.000505 -0.002966 0.002271 -0.007940 0.001571 0.002909 0.005778 -0.026571 -0.000962 -0.000722 -0.002631 -0.008480 0.001400 -0.008387 -0.000462 0.000052 0.027890 0.002839 -0.005794 0.033694 -0.028244 0.002158 -0.005296 0.004797 0.000099 -0.009099 0.017688 -0.008672 0.530977 -0.003537 0.001645 -0.004960 -0.016504 -0.006089 -0.000155 0.005461 -0.001540 0.001327 0.000067 -0.001696 0.003410 -0.001666 0.9395 -0.0662 -0.3361 0.1197 0.9828 0.1409 0.3209 -0.1726 0.9312 -0.2093 0.1 0.1093 -28.083 13.414 14.669 -10.021 4.786 5.234 -9.367 4.474 4.893 1 C 13 -0.0519 0.5483 0.8346 -0.0017 0.8357 -0.5492 0.9987 0.0299 0.0424 -0.3018 -0.2983 0.6001 -40.501 -40.032 80.534 -14.452 -14.284 28.736 -13.51 -13.353 26.863 2 C 13 0.7948 -0.4929 -0.354 0.4039 0.8651 -0.2975 0.4529 0.0935 0.8867 -0.0093 -0.0026 0.0119 -1.243 -0.355 1.598 -0.443 -0.127 0.57 -0.415 -0.118 0.533 3 C 13 -0.2003 0.8591 -0.4709 0.9605 0.2671 0.0786 -0.1933 0.4365 0.8787 -0.0277 -0.0167 0.0444 -3.715 -2.246 5.962 -1.326 -0.802 2.127 -1.239 -0.749 1.989 4 C 13 -0.3132 -0.2036 0.9276 -0.4875 0.8727 0.027 0.815 0.4437 0.3726 -0.0079 -4.0E-4 0.0083 -4.193 -0.209 4.402 -1.496 -0.075 1.571 -1.399 -0.07 1.468 5 H 1 -0.1032 0.913 0.3946 -0.0245 -0.3989 0.9166 0.9944 0.0849 0.0635 -0.0121 0.0041 0.008 -6.435 2.176 4.259 -2.296 0.777 1.52 -2.147 0.726 1.421 6 H 1 -0.0148 -0.5748 0.8182 0.9349 0.2822 0.2152 -0.3545 0.7681 0.5332 -0.0372 -0.0028 0.04 -19.831 -1.519 21.35 -7.076 -0.542 7.618 -6.615 -0.507 7.122 7 H 1 -0.0756 0.4324 0.8985 0.9446 -0.2575 0.2034 0.3194 0.8641 -0.389 -0.0371 -0.0049 0.0419 -19.78 -2.598 22.378 -7.058 -0.927 7.985 -6.598 -0.867 7.464 8 H 1 -0.6667 0.7434 0.0542 0.6752 0.6331 -0.3785 0.3157 0.2157 0.924 -0.0048 -0.0032 0.008 -2.547 -1.7 4.247 -0.909 -0.607 1.516 -0.85 -0.567 1.417 9 H 1 -0.3496 0.8243 0.4453 0.9215 0.3883 0.0046 0.1691 -0.412 0.8954 -0.0055 -0.0034 0.0089 -2.937 -1.792 4.729 -1.048 -0.64 1.687 -0.98 -0.598 1.577 10 H 1 0.9517 -0.1102 0.2865 -0.2882 -0.642 0.7104 -0.1056 0.7587 0.6428 -0.0103 6.0E-4 0.0097 -5.496 0.312 5.184 -1.961 0.111 1.85 -1.833 0.104 1.729 11 H 1 -0.6731 0.725 -0.1459 0.6764 0.6833 0.2749 -0.299 -0.0863 0.9503 -0.0074 -3.0E-4 0.0077 -3.973 -0.154 4.127 -1.418 -0.055 1.473 -1.325 -0.052 1.377 12 H 1 -0.01 0.9897 0.143 0.1756 -0.1391 0.9746 0.9844 0.0348 -0.1724 -0.2768 -0.2451 0.5219 -37.147 -32.888 70.035 -13.255 -11.735 24.99 -12.391 -10.97 23.361 13 C 13 0.2424 0.9416 -0.2336 0.5294 0.0734 0.8452 0.813 -0.3285 -0.4807 -0.0534 0.026 0.0274 -7.166 3.49 3.675 -2.557 1.245 1.311 -2.39 1.164 1.226 14 C 13 0.3469 0.8299 0.4369 0.8762 -0.1207 -0.4665 0.3345 -0.5446 0.7691 -0.0115 6.0E-4 0.0109 -1.539 0.082 1.457 -0.549 0.029 0.52 -0.513 0.027 0.486 15 C 13 0.4384 0.746 -0.5013 0.7575 -0.0064 0.6529 -0.4838 0.6659 0.5679 -0.935 0.4506 0.4845 -125.471 60.46 65.011 -44.771 21.574 23.197 -41.853 20.167 21.685 16 C 13 -0.0034 0.9398 0.3418 -0.0166 -0.3418 0.9396 0.9999 -0.0025 0.0167 -0.0171 -0.0061 0.0233 -2.3 -0.822 3.122 -0.821 -0.293 1.114 -0.767 -0.274 1.041 17 C 13 -0.3075 0.889 -0.3392 0.2144 0.4121 0.8856 0.9271 0.1996 -0.3173 -0.0072 -2.0E-4 0.0074 -3.856 -0.096 3.951 -1.376 -0.034 1.41 -1.286 -0.032 1.318 18 H 1 -0.4919 0.6064 0.6248 0.7038 -0.1455 0.6953 0.5125 0.7818 -0.3552 -0.0081 0.0019 0.0062 -4.301 1.003 3.298 -1.535 0.358 1.177 -1.434 0.334 1.1 19 H 1 0.1727 0.8601 0.4799 0.2713 -0.51 0.8163 0.9469 -0.0107 -0.3215 -0.0318 0.0083 0.0235 -4.266 1.116 3.15 -1.522 0.398 1.124 -1.423 0.372 1.051 20 C 13 -0.0041 0.5455 0.8381 0.6386 0.6464 -0.4176 0.7695 -0.5335 0.3511 -0.0092 0.0018 0.0074 -4.919 0.946 3.973 -1.755 0.338 1.418 -1.641 0.316 1.325 21 H 1 -0.3756 0.9003 0.22 -0.4551 -0.386 0.8024 0.8073 0.2013 0.5547 -0.0046 -6.0E-4 0.0052 -2.455 -0.307 2.762 -0.876 -0.11 0.986 -0.819 -0.103 0.921 22 H 1 0.605 0.7541 -0.2556 0.09 0.2542 0.9629 0.7911 -0.6056 0.0859 -0.0254 0.0063 0.0191 -3.411 0.851 2.56 -1.217 0.304 0.913 -1.138 0.284 0.854 23 C 13 0.3434 0.1678 0.9241 0.5099 0.7929 -0.3335 0.7887 -0.5858 -0.1868 -0.0573 -0.0029 0.0602 -30.586 -1.536 32.122 -10.914 -0.548 11.462 -10.202 -0.513 10.715 24 H 1 0.4602 0.8846 -0.0754 0.7274 -0.3269 0.6034 -0.5091 0.3325 0.7939 -0.0062 0.0016 0.0046 -3.327 0.85 2.478 -1.187 0.303 0.884 -1.11 0.283 0.826 25 H 1 -0.0165 0.9931 -0.1165 0.3566 0.1147 0.9272 0.9341 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1.16346 1.16516 1.17184 1.17987 1.18923 1.19173 1.20180 1.21851 1.22777 1.23488 1.24834 1.25901 1.26139 1.27046 1.27667 1.29170 1.29693 1.30098 1.31880 1.32449 1.33246 1.34469 1.34869 1.35286 1.36131 1.37512 1.38028 1.39269 1.40612 1.41297 1.41496 1.42300 1.42993 1.44476 1.45317 1.46140 1.46483 1.47321 1.48510 1.49801 1.50008 1.51895 1.52020 1.52944 1.53693 1.54307 1.54897 1.55919 1.57029 1.57439 1.58371 1.58936 1.59525 1.59937 1.60617 1.62828 1.64922 1.65656 1.66345 1.67654 1.69092 1.70439 1.70680 1.71724 1.74224 1.74697 1.75346 1.76170 1.77909 1.78152 1.79650 1.80247 1.82487 1.83506 1.84790 1.85158 1.87836 1.88327 1.89601 1.90792 1.92557 1.94099 1.97798 1.98644 1.99599 2.02638 2.06998 2.09238 2.11477 2.14138 2.16631 2.18466 2.20618 2.22108 2.25563 2.26770 2.29461 2.32177 2.34471 2.36884 2.39948 2.40817 2.43799 2.45348 2.46320 2.48551 2.49916 2.54241 2.54684 2.55107 2.56556 2.57058 2.57817 2.59038 2.61541 2.62677 2.65400 2.65850 2.66295 2.67255 2.68896 2.69093 2.70155 2.71359 2.71936 2.73513 2.74928 2.76071 2.77047 2.78991 2.79548 2.80367 2.82122 2.82705 2.84971 2.86302 2.87849 2.88211 2.88614 2.89447 2.91319 2.92867 2.93262 2.93708 2.94556 2.95868 2.96435 2.99214 3.00075 3.01195 3.01629 3.03107 3.03762 3.04776 3.05772 3.07577 3.07857 3.08736 3.10203 3.10965 3.13741 3.14683 3.15251 3.15690 3.17753 3.18155 3.18616 3.18966 3.20260 3.21307 3.22850 3.23831 3.24089 3.26080 3.26375 3.27898 3.28120 3.29058 3.31203 3.31458 3.32681 3.33766 3.34280 3.35137 3.35835 3.36217 3.37169 3.37735 3.38349 3.39179 3.39992 3.41180 3.41519 3.42197 3.43876 3.44029 3.44221 3.46039 3.47751 3.48060 3.48304 3.50017 3.50603 3.51329 3.51842 3.54012 3.54689 3.55988 3.56568 3.57254 3.59067 3.59219 3.60528 3.60894 3.62252 3.64534 3.65206 3.65931 3.66968 3.68634 3.68870 3.70327 3.71060 3.72246 3.72638 3.73351 3.73548 3.73924 3.75819 3.76480 3.77704 3.78601 3.78934 3.80370 3.81856 3.83209 3.84228 3.84704 3.86013 3.87225 3.87571 3.88258 3.90289 3.90993 3.92178 3.92419 3.93901 3.94974 3.96246 3.96636 3.96890 3.98313 3.99994 4.00059 4.01080 4.03123 4.04132 4.04264 4.04830 4.05377 4.05688 4.06556 4.07736 4.09970 4.10334 4.11697 4.12301 4.13127 4.13289 4.14364 4.15964 4.16630 4.17707 4.18628 4.18957 4.19329 4.20380 4.21668 4.23350 4.23675 4.24254 4.25186 4.26203 4.27250 4.27986 4.28336 4.28882 4.29525 4.30482 4.31137 4.33317 4.33866 4.35221 4.35296 4.36523 4.38653 4.39713 4.40300 4.40675 4.42889 4.43721 4.44626 4.46286 4.47314 4.48425 4.49183 4.50691 4.52038 4.52574 4.53953 4.55484 4.56433 4.57679 4.58529 4.59731 4.61157 4.61518 4.63648 4.64525 4.66042 4.67202 4.67436 4.69215 4.70145 4.70481 4.72633 4.74498 4.74907 4.75816 4.77212 4.78198 4.79961 4.81212 4.82533 4.84222 4.84661 4.85491 4.87411 4.89194 4.90466 4.91150 4.91659 4.93523 4.94479 4.96767 4.97789 4.98476 4.99528 5.01508 5.03178 5.03833 5.05029 5.06231 5.07303 5.07842 5.08424 5.09808 5.10502 5.12249 5.14866 5.15616 5.16312 5.17609 5.17694 5.20072 5.21282 5.21842 5.23152 5.25282 5.27295 5.28596 5.29943 5.31730 5.33497 5.34330 5.35040 5.37494 5.40912 5.41805 5.43508 5.45978 5.47341 5.48339 5.50826 5.52899 5.53618 5.55625 5.57078 5.57832 5.58862 5.60365 5.61016 5.63228 5.63434 5.64047 5.68199 5.69054 5.70503 5.71727 5.73980 5.76684 5.77902 5.79326 5.80511 5.81887 5.85598 5.87406 5.90988 5.92384 5.94277 5.95462 5.98068 22.95167 23.08024 23.31438 23.40216 23.45348 23.49981 23.53815 23.59869 23.61789 23.65545 23.92805 1-A. 0.3422 0.4144 -0.0384 0.5388 -71.7245 -70.2432 -69.8221 0.2029 0.3296 0.0837 -1.1279 0.3534 0.7745 0.2029 0.3296 0.0837 12.9653 4.1841 -2.5275 -3.2307 -1.8584 -2.4200 2.5444 -1.0902 3.2115 0.4059 -2308.0284 -414.0485 -385.7713 5.4179 13.8058 2.0484 1.1847 -2.3625 -0.9166 -432.0559 -440.0055 -127.7388 3.6042 2.3239 -1.4963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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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) GINC-MOLSCI-D140-105 FOO 2026-06-20T00:00:00.000 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-429.8190495 S2=0.776165 S2-1=0. S2A=0.142191 RMSD=9.919e-09 Dipole=0.1346352,0.1630386,-0.0151109 Quadrupole=-0.8385329,0.262717,0.575816,0.1508264,0.2450394,0.0622297 PG=C01 [X(C11H18)] 0 -1.492612 0.006149 0.5339 0 -3.380903 0.040593 0.938052 0 -3.527617 0.101575 -0.568981 0 -2.09102 -0.350884 -0.836981 0 -1.258781 -0.750208 1.283367 0 -1.36414 1.055333 0.813393 0 -3.699781 0.894422 1.547901 0 -3.630417 -0.921131 1.403168 0 -4.323363 -0.520936 -1.00824 0 -3.686081 1.136468 -0.909794 0 -2.020679 -1.439481 -0.98411 0 -1.583991 0.130681 -1.687509 0 0.429854 -0.012908 0.077814 0 0.859168 1.254121 -0.673899 0 1.30686 0.054462 1.333859 0 0.9402 -1.158454 -0.642849 0 2.409192 1.19199 -0.440423 0 0.594479 1.231625 -1.740893 0 0.416859 2.164388 -0.232161 0 2.610902 -0.005888 0.531439 0 1.167492 -0.802743 2.0108 0 1.173872 0.987271 1.904329 0 2.38594 -1.340128 -0.223979 0 0.603615 -1.395515 -1.656803 0 2.965522 1.053094 -1.380163 0 2.777459 2.120451 0.021338 0 3.55136 0.043098 1.100253 0 2.571496 -2.202158 0.445496 0 3.045281 -1.468426 -1.098082