Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 45 45 624 (5D, 7F) def2TZVPP 84 C1[X(C12H18)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1799,-.09,-.3639;1.4267,-1.2069,.6684;2.964,-1.189,.6314;3.0324,-.2395,-.5527;3.0792,1.2468,-.2733;1.5737,1.347,.0253;.8663,-.3074,-1.391;.9613,-.9958,1.6445;1.0058,-2.1544,.3025;3.4213,-2.1704,.4423;3.4291,-.7739,1.5411;3.447,-.6175,-1.4949;3.7501,1.5423,.551;3.366,1.8232,-1.1644;1.0343,2.0946,-.5734;1.3421,1.5451,1.0838;-.8348,.0169,-.1303;-1.4198,1.1383,.38;-1.4939,-1.0584,-.6288;-2.8778,1.3034,.0244;-.9619,1.7585,1.1545;-2.9623,-1.2399,-.3175;-1.0231,-1.756,-1.3316;-3.5855,-.0209,.3877;-3.0062,1.5088,-1.0534;-3.3359,2.1423,.5691;-3.1448,-2.1547,.2732;-3.4683,-1.4136,-1.2851;-3.5139,-.1521,1.4798;-4.6595,.0359,.1483; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_802_G-TS-allene-fo_tight_redo_stableSP/Gau-123968.inp" -scrdir="/fast/scratch/foo/job_802_G-TS-allene-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 30 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 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 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 702 A 624 A 918 702 697.9804291001 30 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 -0.0227399469 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1799,-.09,-.3639;1.4267,-1.207,.6684;2.9639,-1.189,.6314;3.0324,-.2395,-.5527;3.0792,1.2468,-.2734;1.5737,1.347,.0253;.8663,-.3074,-1.391;.9613,-.9958,1.6445;1.0058,-2.1544,.3025;3.4213,-2.1704,.4423;3.4291,-.7739,1.5411;3.447,-.6175,-1.4949;3.7501,1.5423,.551;3.366,1.8231,-1.1645;1.0343,2.0946,-.5734;1.3421,1.5451,1.0838;-.8348,.0169,-.1303;-1.4198,1.1383,.38;-1.4939,-1.0584,-.6288;-2.8778,1.3034,.0244;-.9619,1.7585,1.1545;-2.9623,-1.2399,-.3175;-1.0231,-1.756,-1.3316;-3.5855,-.0209,.3877;-3.0062,1.5088,-1.0534;-3.3359,2.1423,.5691;-3.1448,-2.1547,.2732;-3.4683,-1.4136,-1.2851;-3.5139,-.1521,1.4798;-4.6595,.0359,.1483; 0.000000 1.540778 0.000000 2.319758 1.537766 0.000000 1.868073 2.237211 1.519363 0.000000 2.324325 3.104560 2.600998 1.513073 0.000000 1.539941 2.637734 2.954908 2.231316 1.538067 0.000000 1.095688 2.316085 3.044256 2.323595 2.925958 2.289758 0.000000 2.214042 1.101850 2.252596 3.112747 3.632201 2.913012 3.114067 0.000000 2.176249 1.099393 2.207823 2.916386 4.024758 3.557929 2.509773 1.773474 0.000000 3.162573 2.226595 1.099115 2.206731 3.508070 3.994934 3.655106 2.979353 2.419622 0.000000 3.025816 2.226837 1.102816 2.197027 2.738209 3.199735 3.922068 2.479927 3.051623 1.776976 0.000000 2.587911 3.018085 2.254194 1.096605 2.259026 3.111179 2.601325 4.022184 3.398896 2.482948 3.040079 0.000000 3.179202 3.601407 2.843339 2.215425 1.103180 2.247511 3.938106 3.926205 4.610683 3.728801 2.539270 2.990369 0.000000 3.013329 4.037510 3.529875 2.177175 1.099319 2.203309 3.292235 4.649670 4.852162 4.305014 3.750783 2.464250 1.780209 0.000000 2.199453 3.549109 3.994670 3.072603 2.233907 1.099243 2.542839 3.804633 4.338419 4.991970 4.293543 3.745113 2.990830 2.420737 0.000000 2.189950 2.784537 3.211015 2.953023 2.224497 1.101586 3.127765 2.629772 3.796035 4.305789 3.153176 3.969592 2.466264 3.037822 1.772909 0.000000 2.031038 2.692635 4.057727 3.898652 4.105181 2.755775 2.142051 2.720630 2.879170 4.819424 4.647604 4.538583 4.879820 4.688180 2.829618 2.923815 0.000000 2.969953 3.699452 4.969588 4.752933 4.547469 3.021668 3.233096 3.438469 4.090367 5.864100 5.340089 5.503108 5.188494 5.075290 2.801102 2.879058 1.363888 0.000000 2.856085 3.199168 4.634387 4.600400 5.133553 3.952694 2.591487 3.346628 2.883901 5.151993 5.387526 5.035605 5.971191 5.675312 4.041810 4.213589 1.356135 2.418396 0.000000 4.307815 5.024477 6.380168 6.135461 5.964669 4.451705 4.314675 4.759200 5.207277 7.205597 6.811216 6.782434 6.653079 6.377199 4.035807 4.357561 2.419248 1.509791 2.814236 0.000000 3.210940 3.838758 4.937018 4.781357 4.316373 2.806058 3.753695 3.394909 4.461918 5.929294 5.083683 5.666028 4.755437 4.910481 2.661498 2.314953 2.168036 1.092813 3.376155 2.270455 0.000000 4.299083 4.498493 6.001940 6.082123 6.533356 5.233008 4.084164 4.393607 4.119025 6.495657 6.672455 6.546216 7.317849 7.081446 5.211209 5.314848 2.478017 2.919136 1.511949 2.567524 3.893428 0.000000 2.926631 3.209831 4.480142 4.399264 5.192815 4.267625 2.381605 3.656921 2.635454 4.803296 5.388816 4.615746 6.099695 5.665910 4.431067 4.724996 2.149732 3.385764 1.096391 3.825943 4.305346 2.248327 0.000000 4.824757 5.158245 6.657223 6.687897 6.816248 5.349695 4.802516 4.816992 5.063449 7.329269 7.148553 7.304502 7.502047 7.357478 5.171164 5.217074 2.799235 2.456374 2.546404 1.544820 3.261513 1.539951 3.539990 0.000000 4.533816 5.476417 6.764625 6.306525 6.140772 4.708010 4.290609 5.412368 5.599478 7.555616 7.304520 6.808859 6.944289 6.380941 4.110848 4.845309 2.791602 2.169983 3.009715 1.104722 3.019366 2.845890 3.829996 2.180001 0.000000 5.123148 5.823281 7.126741 6.891095 6.531859 5.003279 5.244239 5.428735 6.114206 8.017251 7.430701 7.608234 7.111425 6.929865 4.517335 4.744011 3.355936 2.171507 3.882373 1.100186 2.475088 3.516391 4.915083 2.185138 1.772698 0.000000 4.834451 4.685443 6.194983 6.519805 7.113842 5.881093 4.719265 4.481504 4.150712 6.568333 6.836003 6.995821 7.828448 7.764069 6.019781 5.871789 3.196017 3.718935 2.177345 3.477249 4.566717 1.104110 2.689942 2.181783 3.898787 4.311420 0.000000 4.920033 5.274503 6.715490 6.646380 7.139420 5.895754 4.474868 5.327205 4.804906 7.143109 7.481417 6.964199 8.013393 7.563039 5.752172 6.124227 3.211724 3.671672 2.110766 3.073353 4.721903 1.105678 2.469484 2.179765 2.967833 4.012501 1.755587 0.000000 5.043318 5.116764 6.614974 6.855144 6.964146 5.499700 5.239484 4.557083 5.081632 7.297099 6.971127 7.584211 7.516636 7.630668 5.472602 5.159291 3.130269 2.694399 3.057431 2.154329 3.204536 2.172021 4.084112 1.102277 3.071405 2.474973 2.366924 3.039383 0.000000 5.863166 6.233566 7.736329 7.728664 7.844154 6.370751 5.746475 5.907360 6.075914 8.381757 8.247518 8.297140 8.552925 8.326223 6.097362 6.258746 3.834846 3.429921 3.438370 2.190013 4.201419 2.173739 4.315528 1.101856 2.519292 2.523050 2.666197 2.361041 1.766500 0.000000 C12H18 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;22;24;7;8;9;10;11;12;13;14;15;16;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1799,-.09,-.3639;1.4267,-1.207,.6684;2.9639,-1.189,.6314;3.0324,-.2395,-.5527;3.0792,1.2468,-.2734;1.5737,1.347,.0253;.8663,-.3074,-1.391;.9613,-.9958,1.6445;1.0058,-2.1544,.3025;3.4213,-2.1704,.4423;3.4291,-.7739,1.5411;3.447,-.6175,-1.4949;3.7501,1.5423,.551;3.366,1.8231,-1.1645;1.0343,2.0946,-.5734;1.3421,1.5451,1.0838;-.8348,.0169,-.1303;-1.4198,1.1383,.38;-1.4939,-1.0584,-.6288;-2.8778,1.3034,.0244;-.9619,1.7585,1.1545;-2.9623,-1.2399,-.3175;-1.0231,-1.756,-1.3316;-3.5855,-.0209,.3877;-3.0062,1.5088,-1.0534;-3.3359,2.1423,.5691;-3.1448,-2.1547,.2732;-3.4683,-1.4136,-1.2851;-3.5139,-.1521,1.4798;-4.6595,.0359,.1483; 2.1526028 0.4996086 0.4388272 -10.30158 -10.29423 -10.28322 -10.28167 -10.28093 -10.28052 -10.27956 -10.27750 -10.27742 -10.27693 -10.27659 -10.26844 -0.96078 -0.92776 -0.84875 -0.83410 -0.82348 -0.78670 -0.70923 -0.69937 -0.68557 -0.67998 -0.60312 -0.59246 -0.58031 -0.55856 -0.53686 -0.53367 -0.51554 -0.49571 -0.48878 -0.48475 -0.47233 -0.46620 -0.44462 -0.43557 -0.42770 -0.42371 -0.41500 -0.39820 -0.38944 -0.37701 -0.33650 -0.32382 -0.23618 0.00679 0.10552 0.11883 0.12503 0.13417 0.13888 0.14398 0.14968 0.15561 0.15969 0.16904 0.17345 0.17537 0.18393 0.18585 0.19742 0.20681 0.21897 0.22599 0.22915 0.23859 0.24366 0.25307 0.25933 0.26139 0.26981 0.27746 0.28297 0.29175 0.29649 0.30574 0.31463 0.31728 0.31865 0.32381 0.33224 0.34541 0.35218 0.36470 0.36622 0.38013 0.38735 0.39346 0.40721 0.41448 0.41998 0.42824 0.43556 0.44108 0.45234 0.46008 0.46650 0.47476 0.47881 0.48545 0.49044 0.49358 0.49714 0.49844 0.50209 0.50563 0.51030 0.51483 0.51751 0.51935 0.52839 0.53046 0.53091 0.53543 0.53797 0.54695 0.55230 0.55451 0.55638 0.56312 0.57443 0.58348 0.58851 0.60085 0.60582 0.61177 0.61523 0.62110 0.63005 0.65115 0.67306 0.68386 0.68872 0.70912 0.71688 0.73975 0.75224 0.76345 0.77195 0.78354 0.78517 0.80077 0.81142 0.82677 0.83397 0.85626 0.87275 0.87482 0.88136 0.89001 0.89786 0.91356 0.92122 0.92598 0.93675 0.95313 0.96388 0.97020 0.97392 0.99976 1.00081 1.01013 1.01282 1.02294 1.02501 1.03354 1.04461 1.04902 1.05513 1.06274 1.06648 1.08160 1.09259 1.10175 1.11308 1.12252 1.12552 1.13333 1.14669 1.14860 1.15487 1.15810 1.16571 1.17210 1.19101 1.19616 1.19782 1.20481 1.21153 1.21838 1.22501 1.23318 1.23685 1.24836 1.26195 1.26319 1.26946 1.28091 1.28307 1.29767 1.30671 1.31897 1.33051 1.34269 1.34940 1.35474 1.37574 1.37864 1.38112 1.39486 1.39700 1.39996 1.41428 1.42264 1.43160 1.44198 1.44725 1.46307 1.46954 1.47726 1.48142 1.49059 1.49380 1.50004 1.51021 1.52015 1.52569 1.53665 1.53889 1.54513 1.55342 1.56323 1.56655 1.57780 1.59078 1.59667 1.59926 1.61434 1.62024 1.62711 1.63330 1.64649 1.65384 1.66347 1.67124 1.68032 1.69799 1.71254 1.71711 1.72360 1.73371 1.73881 1.74950 1.76128 1.76995 1.79444 1.80009 1.81065 1.82921 1.84696 1.85016 1.86835 1.88396 1.88709 1.90380 1.90989 1.93279 1.95435 1.96707 1.96926 2.02235 2.02815 2.03655 2.04344 2.09382 2.11861 2.15396 2.18015 2.19127 2.21022 2.23925 2.26185 2.27515 2.29480 2.34271 2.34597 2.36387 2.37982 2.42174 2.44405 2.44782 2.46441 2.47763 2.48132 2.50458 2.52623 2.52945 2.53752 2.55112 2.58096 2.59337 2.61108 2.62249 2.63416 2.64117 2.65210 2.66368 2.68864 2.70366 2.71040 2.71478 2.71981 2.72969 2.74280 2.74740 2.75015 2.76824 2.78572 2.79517 2.80579 2.80827 2.81913 2.82326 2.83030 2.84304 2.85690 2.86981 2.87919 2.89447 2.91162 2.92408 2.93437 2.93985 2.94298 2.94891 2.96376 2.96524 2.98167 2.98587 2.99522 3.00692 3.02105 3.03770 3.05306 3.06302 3.06464 3.08893 3.10165 3.11149 3.11827 3.12306 3.13170 3.15100 3.15924 3.16200 3.17290 3.18218 3.18488 3.19555 3.20226 3.21346 3.21746 3.22787 3.23518 3.23992 3.25492 3.26265 3.27233 3.27958 3.28363 3.28998 3.29576 3.29975 3.30987 3.31513 3.32690 3.33095 3.33536 3.34731 3.35899 3.36531 3.38178 3.39084 3.39555 3.40345 3.40864 3.42505 3.42658 3.45175 3.45781 3.46438 3.46886 3.47571 3.48817 3.49875 3.51152 3.52369 3.52482 3.53894 3.54385 3.55356 3.56385 3.57416 3.58129 3.59326 3.59851 3.60527 3.61721 3.62973 3.63850 3.64696 3.64728 3.65499 3.65911 3.66810 3.67471 3.67967 3.69192 3.69973 3.72228 3.72578 3.73891 3.74446 3.75812 3.77008 3.77617 3.78200 3.78724 3.79607 3.81077 3.81880 3.83322 3.83968 3.84647 3.85129 3.86270 3.88068 3.88128 3.89271 3.89710 3.90548 3.92077 3.92393 3.93666 3.95783 3.95864 3.96749 3.97607 3.98333 3.99214 4.00272 4.01152 4.02397 4.03254 4.04379 4.05320 4.06218 4.07561 4.08292 4.08533 4.09158 4.09937 4.10662 4.10907 4.12188 4.13675 4.14981 4.16198 4.17001 4.17694 4.18196 4.18900 4.20156 4.21182 4.22073 4.22860 4.24025 4.24708 4.25473 4.26495 4.27722 4.28535 4.29295 4.30034 4.30638 4.31993 4.32244 4.33426 4.34124 4.35013 4.35523 4.37059 4.37552 4.38571 4.39388 4.40659 4.41535 4.41817 4.43005 4.44401 4.45524 4.45648 4.46883 4.47825 4.48600 4.48714 4.50543 4.51911 4.52367 4.53744 4.54856 4.56658 4.57206 4.57852 4.59806 4.60219 4.62423 4.63932 4.65399 4.66632 4.67364 4.69505 4.71143 4.72171 4.72361 4.74791 4.75408 4.76667 4.77812 4.79475 4.81191 4.81505 4.82769 4.82974 4.84609 4.85485 4.86635 4.87282 4.89859 4.91082 4.92451 4.94740 4.95426 4.96754 4.97079 4.98233 4.99343 5.00065 5.01418 5.01893 5.04383 5.05155 5.06509 5.06606 5.07891 5.08554 5.10771 5.12281 5.13712 5.13942 5.16566 5.17695 5.18503 5.19099 5.22329 5.23399 5.25623 5.27421 5.28688 5.29427 5.31305 5.33369 5.34515 5.36670 5.37048 5.38187 5.39291 5.39641 5.42227 5.43751 5.48181 5.48748 5.49786 5.50177 5.51590 5.52352 5.56045 5.56720 5.57496 5.59447 5.60164 5.63529 5.65272 5.66133 5.67768 5.68173 5.69600 5.72246 5.73622 5.74402 5.75611 5.78925 5.79701 5.81048 5.82496 5.85521 5.87055 5.88460 5.89398 5.96532 5.98229 6.02211 22.78462 23.05601 23.22711 23.29852 23.36419 23.40168 23.47063 23.53101 23.56711 23.57954 23.71181 23.73207 -10.30372 -10.28795 -10.28265 -10.28165 -10.28063 -10.28011 -10.27882 -10.27798 -10.27794 -10.27738 -10.27409 -10.27258 -0.95548 -0.92997 -0.84745 -0.83125 -0.83112 -0.78415 -0.70898 -0.69696 -0.68929 -0.67901 -0.59897 -0.59058 -0.58289 -0.55472 -0.53534 -0.53401 -0.51439 -0.49456 -0.48975 -0.48620 -0.47325 -0.46837 -0.44123 -0.43608 -0.42754 -0.42451 -0.41639 -0.39845 -0.38722 -0.37482 -0.34361 -0.31212 -0.24154 0.00950 0.10568 0.11988 0.12381 0.12966 0.13958 0.14526 0.14958 0.15591 0.16111 0.17057 0.17504 0.17731 0.18422 0.18724 0.19653 0.20752 0.21976 0.22496 0.22925 0.23880 0.24375 0.25235 0.25953 0.26200 0.27049 0.27785 0.28295 0.29285 0.29716 0.30585 0.31425 0.31662 0.31914 0.32749 0.33219 0.34578 0.35107 0.36390 0.36786 0.37972 0.38425 0.39277 0.40615 0.41410 0.42027 0.42759 0.43527 0.44061 0.45222 0.45942 0.46710 0.47497 0.47919 0.48542 0.48934 0.49335 0.49748 0.49878 0.50420 0.50692 0.51140 0.51472 0.51816 0.52072 0.52943 0.53027 0.53175 0.53567 0.53828 0.54650 0.55165 0.55451 0.55751 0.56332 0.57458 0.58357 0.58797 0.60019 0.60526 0.61115 0.61713 0.62147 0.63069 0.65101 0.67358 0.68448 0.68877 0.71051 0.71708 0.74096 0.75331 0.76335 0.77219 0.78406 0.78642 0.80044 0.81201 0.82718 0.83461 0.85647 0.87378 0.87565 0.88235 0.89074 0.89758 0.91284 0.92046 0.92644 0.93729 0.95286 0.96425 0.97040 0.97378 0.99941 1.00155 1.01069 1.01218 1.02301 1.02415 1.03372 1.04477 1.04884 1.05641 1.06302 1.06551 1.08100 1.08983 1.10415 1.11307 1.12322 1.12549 1.13361 1.14698 1.14869 1.15563 1.15799 1.16546 1.17367 1.19089 1.19638 1.19664 1.20490 1.21035 1.21967 1.22629 1.23209 1.23730 1.24796 1.26196 1.26296 1.26937 1.28130 1.28142 1.29833 1.30631 1.32124 1.33062 1.34328 1.34968 1.35281 1.37523 1.37974 1.38175 1.39474 1.39690 1.40134 1.41467 1.42260 1.43138 1.44197 1.44633 1.46363 1.46953 1.47763 1.48053 1.49034 1.49425 1.50124 1.51010 1.51953 1.52488 1.53611 1.53856 1.54489 1.55234 1.56011 1.56689 1.57861 1.59090 1.59643 1.59881 1.61406 1.62150 1.62553 1.63226 1.64732 1.65318 1.66572 1.67130 1.68063 1.69564 1.71028 1.71612 1.72422 1.73364 1.73977 1.75002 1.76210 1.76825 1.79571 1.80094 1.81049 1.82856 1.84648 1.85148 1.86435 1.88169 1.88698 1.90354 1.91045 1.93579 1.95511 1.96559 1.96927 2.02294 2.02823 2.03204 2.04450 2.09506 2.11495 2.15649 2.17909 2.18970 2.21190 2.23889 2.26489 2.27679 2.29136 2.34080 2.34437 2.36447 2.38373 2.42159 2.44446 2.44729 2.46534 2.47650 2.48202 2.50605 2.52489 2.52910 2.53767 2.55092 2.58345 2.59297 2.61208 2.62332 2.63398 2.64175 2.65166 2.66274 2.68827 2.70565 2.71171 2.71505 2.71989 2.73101 2.74296 2.74748 2.75188 2.76977 2.78549 2.79367 2.80641 2.80856 2.81815 2.82339 2.83036 2.84280 2.85655 2.86940 2.88068 2.89509 2.91391 2.92433 2.93300 2.93816 2.94218 2.94883 2.96288 2.96359 2.98197 2.98618 2.99586 3.00726 3.02150 3.03634 3.05276 3.06112 3.06597 3.08765 3.10187 3.11167 3.11968 3.12098 3.13191 3.15098 3.15950 3.16108 3.17275 3.18415 3.18676 3.19573 3.20183 3.21306 3.21801 3.22834 3.23539 3.23889 3.25390 3.26126 3.27287 3.27759 3.28441 3.29033 3.29541 3.29901 3.31226 3.31473 3.32619 3.33055 3.33349 3.34764 3.35918 3.36402 3.38224 3.39018 3.39648 3.40228 3.40868 3.42577 3.42637 3.45056 3.45971 3.46522 3.46950 3.47672 3.48683 3.49768 3.51133 3.52543 3.52693 3.54009 3.54737 3.55550 3.56319 3.57416 3.58159 3.59310 3.60059 3.60628 3.61944 3.62951 3.63784 3.64678 3.64777 3.65588 3.66073 3.66851 3.67592 3.67992 3.69299 3.70019 3.72237 3.72602 3.73726 3.74550 3.75815 3.77159 3.77667 3.78182 3.78846 3.79652 3.81213 3.81883 3.83471 3.83889 3.84741 3.85260 3.86274 3.88061 3.88165 3.89315 3.89604 3.90640 3.92217 3.92574 3.93628 3.95877 3.95925 3.96796 3.97665 3.98402 3.99313 4.00225 4.01288 4.02640 4.03355 4.04407 4.05314 4.06254 4.07614 4.08227 4.08478 4.09121 4.09905 4.10744 4.10876 4.12159 4.13707 4.14971 4.16217 4.16967 4.17812 4.18234 4.18999 4.20188 4.21286 4.22109 4.22913 4.24089 4.24712 4.25530 4.26603 4.27693 4.28600 4.29320 4.30063 4.30751 4.32023 4.32348 4.33367 4.34134 4.35048 4.35462 4.37057 4.37657 4.38643 4.39462 4.40741 4.41524 4.41773 4.43032 4.44536 4.45488 4.45696 4.46805 4.47971 4.48622 4.48692 4.50660 4.51925 4.52477 4.53820 4.54887 4.56714 4.57175 4.57841 4.59807 4.60308 4.62508 4.63644 4.65489 4.66723 4.67490 4.69401 4.71150 4.72226 4.72443 4.74823 4.75492 4.76846 4.77862 4.79434 4.81084 4.81557 4.82739 4.83041 4.84664 4.85553 4.86642 4.87318 4.89826 4.90901 4.92514 4.94645 4.95352 4.96847 4.97081 4.98148 4.99406 5.00047 5.01327 5.02142 5.04525 5.05190 5.06612 5.06842 5.07908 5.08472 5.10707 5.12228 5.13661 5.13944 5.16560 5.17756 5.18515 5.19227 5.22503 5.23431 5.25820 5.27545 5.28758 5.29526 5.31357 5.33395 5.34486 5.36754 5.37042 5.38122 5.39279 5.39517 5.42196 5.43681 5.48058 5.48829 5.49957 5.50211 5.51507 5.52465 5.55879 5.56641 5.57565 5.59296 5.60209 5.63433 5.65381 5.66187 5.67803 5.68128 5.69557 5.72251 5.73659 5.74352 5.75656 5.79021 5.79805 5.80987 5.82511 5.85604 5.87119 5.88504 5.89424 5.96590 5.98290 6.02294 22.78876 23.06142 23.21968 23.29783 23.36420 23.40115 23.47120 23.53113 23.56761 23.58117 23.71278 23.73110 1-A. 0.2009 -0.2830 -0.2046 0.4028 -73.4157 -74.8068 -74.5260 0.1698 -0.1843 1.6814 0.8338 -0.5573 -0.2765 0.1698 -0.1843 1.6814 -11.7071 -3.6177 -0.7170 0.3171 -0.8829 -2.3695 2.5294 0.9946 -0.9652 -0.9026 -2858.0217 -653.5622 -243.6086 -2.2551 6.5557 -5.2600 5.1654 -2.7960 3.2041 -577.9613 -505.7800 -145.8419 5.9935 -6.9608 3.9086 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= 698 698 698 698 698 MxSgAt= 30 MxSgA2= 30. 1 open 1 0 1 -467.753460200679 -467.828422217090 -0.074962016412 -467.905127888435 -0.076705671345 -467.915385179617 -0.010257291182 -467.917147938488 -0.001762758871 -467.918317329516 -0.001169391028 -467.918749069677 -0.000431740161 -467.918904956738 -0.000155887061 -467.918980225882 -0.000075269144 -467.919028018700 -0.000047792818 -467.919045954629 -0.000017935930 -467.919052642038 -0.000006687409 -467.918948760135 0.000103881903 -467.918956871029 -0.000008110894 -467.918957076922 -0.000000205894 -467.918957160688 -0.000000083766 -467.918957264551 -0.000000103863 -467.918957340735 -0.000000076185 -467.918957366540 -0.000000025804 -467.918957374475 -0.000000007935 -467.918957380752 -0.000000006277 -467.918957382122 -0.000000001371 -467.918957382466 -0.000000000343 -467.918957382524 -0.000000000058 -467.918957382527 -0.000000000003 -467.918957383 25 0.5798 4.650340260927e+02 -2.479999380313e+03 8.490887076851e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423472042 LenY= 64422978536 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. 0.5798 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 C C C C C C H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.02436 0.06772 -0.01882 0.11398 -0.02017 0.05071 0.02110 -0.00062 -0.00062 0.00031 0.00334 -0.00444 0.00418 0.00024 -0.00028 -0.00053 0.21568 -0.03351 -0.03359 0.02975 0.01038 0.02514 0.00887 -0.02880 -0.00712 0.00038 -0.00776 -0.00839 0.00016 -0.00221 13.69476 38.06628 -10.57639 64.07000 -11.33629 28.50456 47.16653 -1.38570 -1.38039 0.70262 7.46796 -9.92787 9.33662 0.54524 -0.61815 -1.18735 121.23092 -18.83796 -18.88118 16.71980 23.19098 14.12834 19.82322 -16.18801 -15.90378 0.85108 -17.33268 -18.75400 0.35871 -4.93305 4.88663 13.58300 -3.77392 22.86177 -4.04507 10.17114 16.83019 -0.49445 -0.49256 0.25071 2.66475 -3.54251 3.33154 0.19456 -0.22057 -0.42367 43.25821 -6.72185 -6.73727 5.96604 8.27512 5.04134 7.07342 -5.77629 -5.67487 0.30369 -6.18473 -6.69189 0.12800 -1.76023 4.56808 12.69754 -3.52791 21.37145 -3.78138 9.50810 15.73306 -0.46222 -0.46045 0.23437 2.49104 -3.31158 3.11436 0.18187 -0.20619 -0.39606 40.43828 -6.28367 -6.29808 5.57713 7.73568 4.71271 6.61232 -5.39974 -5.30493 0.28389 -5.78156 -6.25566 0.11965 -1.64549 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 -0.157748 0.001931 -0.004082 0.498670 -0.004533 -0.000853 0.000785 -0.000492 -0.003891 -0.003340 -0.003070 0.004201 -0.002963 -0.003187 -0.005041 -0.003687 0.328881 0.151709 0.151821 0.021363 0.014522 0.017651 0.014316 -0.003278 -0.001255 -0.003980 -0.001551 -0.002980 0.000918 -0.002778 0.084766 0.006241 -0.000008 -0.262784 0.004841 0.014157 0.002633 -0.003372 0.004812 0.003972 -0.002417 -0.024559 0.004166 0.007164 0.005033 0.001049 -0.259980 0.064337 0.076374 -0.010890 0.005557 -0.006038 -0.000413 -0.009772 -0.000530 0.000832 -0.000283 0.001290 0.000933 0.001022 0.072982 -0.008172 0.004090 -0.235885 -0.000308 -0.013304 -0.003418 0.003864 -0.000921 -0.000631 0.005486 0.020358 -0.001203 -0.003977 0.000008 0.002638 -0.068900 -0.216045 -0.228196 -0.010473 -0.020080 -0.011613 -0.013903 0.013050 0.001785 0.003148 0.001834 0.001690 -0.001852 0.001755 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 0.035978 0.016061 -0.003201 0.021212 0.004780 -0.016369 -0.001520 -0.000091 0.003474 -0.000931 -0.000443 -0.006278 0.001947 0.001756 -0.002972 -0.000948 -0.029071 -0.189466 0.142209 -0.006782 -0.025871 0.008677 0.025329 -0.020255 0.000309 0.002461 -0.002298 -0.001169 -0.002341 0.000524 0.085739 -0.014325 0.002783 0.146651 0.002621 -0.010464 -0.001476 -0.002994 -0.002604 0.000964 0.001123 -0.012038 0.000952 0.000266 0.002010 -0.002728 -0.019838 0.232494 -0.190322 0.010535 -0.012744 -0.008628 0.010673 0.002878 -0.004129 0.000539 0.002818 -0.001504 0.002284 -0.000488 -0.011794 -0.023200 -0.003510 0.003085 0.002604 0.017424 -0.002013 -0.001886 -0.000187 -0.005061 -0.002935 0.020699 0.003722 -0.002166 -0.000685 0.002997 -0.124617 0.337356 0.295138 -0.000094 -0.006733 0.003098 -0.007643 -0.000343 -0.000292 0.001704 0.000234 -0.001830 0.002096 0.000268 0.9406 -0.1359 -0.3112 0.1261 0.9907 -0.0514 0.3153 0.0091 0.949 -0.1913 0.09 0.1014 -25.672 12.071 13.601 -9.16 4.307 4.853 -8.563 4.027 4.537 1 C 13 0.1108 0.5495 0.8281 0.843 -0.4933 0.2145 0.5264 0.6743 -0.5179 -0.0255 -0.0111 0.0366 -3.42 -1.491 4.911 -1.22 -0.532 1.752 -1.141 -0.497 1.638 2 C 13 0.8985 0.4275 -0.1 -0.2879 0.7457 0.6008 0.3314 -0.511 0.7931 -0.0059 -0.0016 0.0075 -0.794 -0.215 1.008 -0.283 -0.077 0.36 -0.265 -0.072 0.336 3 C 13 -0.17 0.5721 0.8024 0.0862 0.8198 -0.5662 0.9817 0.0271 0.1887 -0.2648 -0.2627 0.5274 -35.529 -35.25 70.778 -12.677 -12.578 25.255 -11.851 -11.758 23.609 4 C 13 0.9167 -0.3207 -0.2383 0.0795 -0.4381 0.8954 0.3916 0.8398 0.3761 -0.0069 -0.0013 0.0082 -0.924 -0.181 1.105 -0.33 -0.065 0.394 -0.308 -0.06 0.369 5 C 13 0.1717 -0.3622 0.9161 0.8542 0.5181 0.0447 -0.4908 0.7749 0.3983 -0.0222 -0.0113 0.0335 -2.973 -1.52 4.493 -1.061 -0.542 1.603 -0.992 -0.507 1.499 6 C 13 0.3285 0.3139 0.8908 0.862 0.286 -0.4186 -0.3861 0.9054 -0.1766 -0.0047 0.001 0.0037 -2.492 0.532 1.96 -0.889 0.19 0.7 -0.831 0.177 0.654 7 H 1 0.293 0.8996 0.3239 0.8556 -0.3979 0.331 -0.4266 -0.1802 0.8863 -0.0041 -0.0016 0.0057 -2.178 -0.858 3.035 -0.777 -0.306 1.083 -0.726 -0.286 1.012 8 H 1 0.8684 -0.2666 0.418 -0.3437 0.2841 0.8951 0.3574 0.921 -0.1551 -0.0062 0.0 0.0062 -3.314 0.01 3.304 -1.182 0.004 1.179 -1.105 0.003 1.102 9 H 1 -0.4761 0.4288 0.7677 0.8711 0.3499 0.3448 -0.1208 0.8329 -0.5401 -0.0041 -0.0033 0.0074 -2.164 -1.778 3.942 -0.772 -0.634 1.407 -0.722 -0.593 1.315 10 H 1 0.3297 0.9081 0.258 0.9359 -0.2787 -0.2152 0.1236 -0.3124 0.9419 -0.0034 -0.0032 0.0066 -1.82 -1.705 3.525 -0.649 -0.609 1.258 -0.607 -0.569 1.176 11 H 1 0.0433 0.934 -0.3545 0.9121 0.1079 0.3955 -0.4076 0.3405 0.8473 -0.0327 -0.0018 0.0345 -17.451 -0.939 18.39 -6.227 -0.335 6.562 -5.821 -0.313 6.134 12 H 1 0.9694 -0.2453 -0.0046 -0.1048 -0.4308 0.8963 0.2218 0.8685 0.4434 -0.0035 -0.0031 0.0066 -1.846 -1.656 3.502 -0.659 -0.591 1.25 -0.616 -0.552 1.168 13 H 1 -0.4256 0.2239 0.8768 0.8922 -0.0578 0.4479 0.1509 0.9729 -0.1752 -0.0047 -0.0032 0.0078 -2.486 -1.69 4.176 -0.887 -0.603 1.49 -0.829 -0.564 1.393 14 H 1 0.9352 0.2279 -0.2712 0.2085 0.265 0.9414 -0.2864 0.9369 -0.2003 -0.0063 3.0E-4 0.0061 -3.387 0.139 3.248 -1.209 0.05 1.159 -1.13 0.046 1.084 15 H 1 0.9323 -0.034 0.3601 0.2266 0.8308 -0.5084 -0.2819 0.5556 0.7822 -0.0047 -0.001 0.0057 -2.511 -0.557 3.068 -0.896 -0.199 1.095 -0.838 -0.186 1.023 16 H 1 0.0534 0.8951 0.4426 0.0145 -0.4439 0.896 0.9985 -0.0414 -0.0366 -0.3233 -0.0075 0.3308 -43.388 -1.004 44.392 -15.482 -0.358 15.84 -14.473 -0.335 14.808 17 C 13 -0.3847 -0.523 0.7606 0.7268 0.3364 0.5989 -0.5691 0.7831 0.2507 -0.5656 0.2556 0.31 -75.899 34.298 41.601 -27.083 12.238 14.844 -25.317 11.441 13.877 18 C 13 0.3439 -0.4973 0.7965 0.7813 -0.319 -0.5365 0.5209 0.8068 0.2789 -0.4946 0.2244 0.2702 -66.377 30.119 36.258 -23.685 10.747 12.938 -22.141 10.047 12.094 19 C 13 -0.3268 -0.5412 0.7748 -0.013 0.8223 0.5689 0.945 -0.1759 0.2757 -0.0149 -0.0108 0.0257 -1.993 -1.456 3.449 -0.711 -0.519 1.231 -0.665 -0.486 1.15 20 C 13 0.463 0.4565 0.7598 -0.426 -0.6371 0.6424 0.7773 -0.6211 -0.1006 -0.0319 -0.005 0.0368 -17.016 -2.642 19.658 -6.072 -0.943 7.014 -5.676 -0.881 6.557 21 H 1 0.3246 -0.4885 0.8099 -0.1099 0.831 0.5453 0.9395 0.266 -0.216 -0.0169 -0.0052 0.0221 -2.273 -0.691 2.964 -0.811 -0.247 1.058 -0.758 -0.231 0.989 22 C 13 -0.4974 0.5969 0.6295 0.3133 -0.5531 0.772 0.8089 0.5813 0.0881 -0.0296 -0.0041 0.0337 -15.784 -2.185 17.969 -5.632 -0.78 6.412 -5.265 -0.729 5.994 23 H 1 0.65 0.7589 -0.0401 -0.4668 0.4404 0.7669 0.5997 -0.4798 0.6405 -0.0271 0.0111 0.016 -3.637 1.49 2.147 -1.298 0.532 0.766 -1.213 0.497 0.716 24 C 13 0.8206 -0.0239 0.571 -0.0258 0.9966 0.0788 -0.5709 -0.0794 0.8171 -0.0041 -6.0E-4 0.0047 -2.207 -0.299 2.507 -0.788 -0.107 0.894 -0.736 -0.1 0.836 25 H 1 0.9193 -0.3929 0.0213 0.3329 0.7477 -0.5745 0.2098 0.5353 0.8182 -0.005 6.0E-4 0.0044 -2.678 0.33 2.348 -0.956 0.118 0.838 -0.893 0.11 0.783 26 H 1 0.7919 0.4762 -0.3824 -0.2755 0.8374 0.4721 0.545 -0.2685 0.7943 -0.0043 6.0E-4 0.0037 -2.291 0.323 1.968 -0.817 0.115 0.702 -0.764 0.108 0.656 27 H 1 0.8871 0.3147 0.3377 -0.4573 0.6989 0.55 -0.0629 -0.6423 0.7639 -0.004 6.0E-4 0.0034 -2.117 0.328 1.789 -0.755 0.117 0.638 -0.706 0.109 0.597 28 H 1 -0.4911 -0.4729 0.7316 0.4835 0.5506 0.6805 0.7246 -0.6879 0.0417 -0.0047 0.0015 0.0033 -2.529 0.783 1.746 -0.902 0.279 0.623 -0.844 0.261 0.582 29 H 1 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 C C C C C C H H H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.02436 0.06772 -0.01882 0.11398 -0.02017 0.05071 0.02110 -0.00062 -0.00062 0.00031 0.00334 -0.00444 0.00418 0.00024 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1.28130 1.28142 1.29833 1.30631 1.32124 1.33062 1.34328 1.34968 1.35281 1.37523 1.37974 1.38175 1.39474 1.39690 1.40134 1.41467 1.42260 1.43138 1.44197 1.44633 1.46363 1.46953 1.47763 1.48053 1.49034 1.49425 1.50124 1.51010 1.51953 1.52488 1.53611 1.53856 1.54489 1.55234 1.56011 1.56689 1.57861 1.59090 1.59643 1.59881 1.61406 1.62150 1.62553 1.63226 1.64732 1.65318 1.66572 1.67130 1.68063 1.69564 1.71028 1.71612 1.72422 1.73364 1.73977 1.75002 1.76210 1.76825 1.79571 1.80094 1.81049 1.82856 1.84648 1.85148 1.86435 1.88169 1.88698 1.90354 1.91045 1.93579 1.95511 1.96559 1.96927 2.02294 2.02823 2.03204 2.04450 2.09506 2.11495 2.15649 2.17909 2.18970 2.21190 2.23889 2.26489 2.27679 2.29136 2.34080 2.34437 2.36447 2.38373 2.42159 2.44446 2.44729 2.46534 2.47650 2.48202 2.50605 2.52489 2.52910 2.53767 2.55092 2.58345 2.59297 2.61208 2.62332 2.63398 2.64175 2.65166 2.66274 2.68827 2.70565 2.71171 2.71505 2.71989 2.73101 2.74296 2.74748 2.75188 2.76977 2.78549 2.79367 2.80641 2.80856 2.81815 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-467.9189574 S2=0.579763 S2-1=0. S2A=0.144423 RMSD=5.107e-09 Dipole=0.0790254,-0.1113368,-0.080485 Quadrupole=0.6199073,-0.4143498,-0.2055576,0.1262343,-0.1370343,1.2501132 PG=C01 [X(C12H18)] 0 1.179905 -0.09002 -0.363886 0 1.426731 -1.206951 0.668363 0 2.963949 -1.189025 0.631428 0 3.032387 -0.239514 -0.552721 0 3.079162 1.246809 -0.273353 0 1.573689 1.346961 0.025264 0 0.866336 -0.307378 -1.391 0 0.961328 -0.995823 1.644528 0 1.005792 -2.154392 0.302533 0 3.421321 -2.1704 0.442303 0 3.429135 -0.773874 1.541074 0 3.447017 -0.617497 -1.494928 0 3.7501 1.542288 0.550989 0 3.366005 1.823148 -1.164451 0 1.034271 2.09458 -0.573426 0 1.342089 1.545113 1.083843 0 -0.834826 0.01687 -0.130328 0 -1.419813 1.138257 0.380037 0 -1.493899 -1.058438 -0.628764 0 -2.877802 1.303364 0.024402 0 -0.961922 1.758523 1.154535 0 -2.962287 -1.239894 -0.317476 0 -1.023144 -1.755955 -1.331567 0 -3.585458 -0.020923 0.38766 0 -3.006223 1.508842 -1.053419 0 -3.335942 2.14233 0.56906 0 -3.144816 -2.154679 0.273211 0 -3.468343 -1.413625 -1.285075 0 -3.513937 -0.152104 1.479764 0 -4.659491 0.035927 0.148271