Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 38 38 534 (5D, 7F) def2TZVPP 72 C1[X(C10H16)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5153,.3518,.4534;-3.3839,.4256,.744;-3.4746,-.1932,-.6366;-2.0048,-.6213,-.6383;-1.2736,.036,1.4741;-1.435,1.4133,.2077;-3.7691,1.439,.9098;-3.6168,-.2466,1.5794;-4.2176,-.9956,-.7662;-3.6671,.5713,-1.4049;-1.8769,-1.6556,-.2843;-1.4621,-.5302,-1.5909;.412,.1708,.1636;.9346,-1.084,.3729;1.1321,1.2496,-.2613;2.328,-1.3275,-.1417;.4189,-1.8342,.9817;2.6422,1.2033,-.2653;.6436,2.1395,-.674;3.2049,-.125,.2583;2.3268,-1.4323,-1.2429;2.7454,-2.2614,.2637;3.0698,2.0469,.3045;2.9709,1.362,-1.3103;3.255,-.0914,1.3593;4.237,-.2615,-.1009; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_798_C-TS-cyclobutane-allene-fo_tight_redo_stableSP/Gau-119458.inp" -scrdir="/fast/scratch/foo/job_798_C-TS-cyclobutane-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 12 12 12 12 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 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 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 600 A 534 A 782 600 513.1928929310 26 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 -0.0171151759 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5153,.3518,.4534;-3.3839,.4256,.744;-3.4746,-.1932,-.6366;-2.0048,-.6213,-.6383;-1.2736,.036,1.4741;-1.435,1.4133,.2077;-3.7691,1.439,.9098;-3.6168,-.2466,1.5794;-4.2176,-.9956,-.7662;-3.6671,.5713,-1.4049;-1.8769,-1.6556,-.2843;-1.4621,-.5301,-1.5909;.412,.1708,.1636;.9346,-1.084,.3729;1.1321,1.2496,-.2613;2.328,-1.3275,-.1417;.4189,-1.8342,.9817;2.6422,1.2033,-.2653;.6436,2.1394,-.674;3.2049,-.125,.2583;2.3268,-1.4323,-1.2429;2.7454,-2.2614,.2637;3.0698,2.0469,.3045;2.9709,1.362,-1.3103;3.255,-.0914,1.3593;4.237,-.2615,-.1009; 0.000000 1.892490 0.000000 2.307393 1.515658 0.000000 1.542196 2.215570 1.530914 0.000000 1.095478 2.266756 3.058144 2.330056 0.000000 1.092497 2.249749 2.730177 2.275971 1.877962 0.000000 2.543587 1.096731 2.267659 3.123200 2.917901 2.437558 0.000000 2.458099 1.097304 2.221247 2.767195 2.362489 3.065466 1.820103 0.000000 3.256581 2.235090 1.101206 2.247884 3.840630 3.807136 2.989580 2.534578 0.000000 2.851572 2.172344 1.100831 2.184778 3.782061 2.879509 2.474093 3.094795 1.779424 0.000000 2.168973 2.767638 2.194431 1.100646 2.513441 3.139304 3.818740 2.913066 2.479291 3.069177 0.000000 2.227075 3.171526 2.252666 1.100138 3.122610 2.648148 3.931085 3.843733 2.913696 2.471792 1.773712 0.000000 1.957348 3.848446 3.984827 2.666754 2.139366 2.226405 4.432430 4.290665 4.864002 4.388567 2.962335 2.661238 0.000000 2.840766 4.589757 4.610194 3.142719 2.709831 3.446518 5.364532 4.782445 5.277364 5.203472 2.943286 3.147654 1.375335 0.000000 2.885430 4.699355 4.841983 3.671898 3.205009 2.614708 5.042729 5.308382 5.823711 4.979977 4.182679 3.415486 1.364872 2.426323 0.000000 4.236161 6.040155 5.933126 4.417961 4.176320 4.668372 6.777419 6.282598 6.583700 6.414204 4.220064 4.135324 2.451372 1.505242 2.843550 0.000000 2.966289 4.429945 4.524521 3.157503 2.569970 3.818649 5.315831 4.377706 5.025482 5.308260 2.627752 3.443443 2.165552 1.095172 3.400567 2.272373 0.000000 4.304234 6.159322 6.285199 5.006296 4.440928 4.109879 6.522338 6.684314 7.221018 6.442431 5.347495 4.648384 2.494746 2.924918 1.510788 2.553208 3.965466 0.000000 3.021212 4.600968 4.733164 3.825879 3.565778 2.371779 4.740377 5.377943 5.785224 4.644932 4.572438 3.521598 2.151902 3.401672 1.095789 3.891003 4.310684 2.244459 0.000000 4.748186 6.629526 6.739521 5.309507 4.643359 4.888425 7.176777 6.949446 7.543257 7.104545 5.334908 5.036322 2.810072 2.467195 2.540799 1.541090 3.347629 1.534630 3.543528 0.000000 4.563078 6.325418 5.963132 4.448087 4.743487 4.934779 7.073727 6.685571 6.576211 6.321933 4.317316 3.910310 2.866115 2.161084 3.095703 1.106132 2.958094 2.828722 3.989230 2.175743 0.000000 5.001835 6.709614 6.616394 5.105662 4.784946 5.566131 7.519893 6.802052 7.151667 7.206133 4.693893 4.913245 3.372024 2.162692 3.899418 1.100361 2.471997 3.506386 4.966295 2.185300 1.769842 0.000000 4.890706 6.668751 6.980963 5.810354 4.927181 4.550179 6.892505 7.183045 7.969323 7.105303 6.206844 5.547288 3.256293 3.790304 2.170374 3.483629 4.748594 1.104176 2.617738 2.176513 3.879616 4.320668 0.000000 4.925118 6.743872 6.664605 5.398368 5.246609 4.660288 7.096591 7.371237 7.584758 6.685529 5.801658 4.828070 3.184199 3.600381 2.119909 3.002033 4.688493 1.106886 2.534804 2.174035 2.868402 3.956945 1.756850 0.000000 4.875737 6.687347 7.020106 5.651262 4.531844 5.058247 7.202880 6.877036 7.821459 7.482980 5.611077 5.581002 3.095318 2.709715 2.988505 2.154158 3.350177 2.165913 3.991251 1.102654 3.071026 2.483782 2.391430 3.052861 0.000000 5.811379 7.698288 7.730489 6.275186 5.738986 5.922081 8.246827 8.031520 8.512431 8.054059 6.273457 5.896762 3.858410 3.436115 3.456768 2.186815 4.268909 2.171633 4.359466 1.101358 2.514711 2.521390 2.618239 2.387749 1.767954 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5153,.3518,-.4534;3.3839,.4256,-.744;3.4746,-.1932,.6366;2.0048,-.6213,.6383;1.2736,.036,-1.4741;1.435,1.4133,-.2077;3.7691,1.439,-.9098;3.6168,-.2466,-1.5794;4.2176,-.9956,.7662;3.6671,.5713,1.4049;1.8769,-1.6556,.2843;1.4621,-.5301,1.5909;-.412,.1708,-.1636;-.9346,-1.084,-.3729;-1.1321,1.2496,.2613;-2.328,-1.3275,.1417;-.4189,-1.8342,-.9817;-2.6422,1.2033,.2653;-.6436,2.1394,.674;-3.2049,-.125,-.2583;-2.3268,-1.4323,1.2429;-2.7454,-2.2614,-.2637;-3.0698,2.0469,-.3045;-2.9709,1.362,1.3103;-3.255,-.0914,-1.3593;-4.237,-.2615,.1009; 3.3320975 0.6101305 0.5629112 -10.30141 -10.28737 -10.28467 -10.28310 -10.28289 -10.28227 -10.27863 -10.27631 -10.27535 -10.27311 -0.93405 -0.92083 -0.83570 -0.82438 -0.76748 -0.74201 -0.69140 -0.68433 -0.64234 -0.58284 -0.57045 -0.56507 -0.53782 -0.52004 -0.49993 -0.48636 -0.47933 -0.46795 -0.46337 -0.45980 -0.43301 -0.41581 -0.41011 -0.40139 -0.39795 -0.35932 -0.33360 -0.23600 0.00624 0.10699 0.11672 0.13243 0.13547 0.14092 0.15179 0.15533 0.15934 0.17557 0.18075 0.18449 0.19279 0.20158 0.20986 0.21289 0.22394 0.22635 0.23434 0.23963 0.24978 0.25801 0.27418 0.27877 0.28690 0.29421 0.29894 0.30118 0.30662 0.31044 0.31641 0.33743 0.34611 0.35947 0.36499 0.38192 0.38686 0.40021 0.41330 0.41677 0.42937 0.44590 0.45120 0.45302 0.46385 0.47278 0.47465 0.48194 0.48613 0.49322 0.49668 0.50003 0.50747 0.50859 0.51176 0.51770 0.52190 0.52437 0.52788 0.53102 0.53439 0.54193 0.54398 0.55313 0.55704 0.56568 0.58037 0.58371 0.59009 0.59594 0.60922 0.63910 0.65233 0.65979 0.67433 0.67676 0.68877 0.70842 0.71434 0.73493 0.75723 0.77962 0.79356 0.81255 0.81710 0.84278 0.84638 0.86831 0.87840 0.88227 0.89284 0.89783 0.91327 0.92242 0.94049 0.94165 0.95095 0.96380 0.96993 0.98090 0.99244 1.00237 1.01377 1.02577 1.03601 1.04090 1.04663 1.06235 1.06443 1.09078 1.09369 1.10356 1.11019 1.11207 1.13076 1.13310 1.14180 1.15178 1.15946 1.16508 1.18371 1.19439 1.19868 1.20157 1.22108 1.22614 1.22978 1.24505 1.25072 1.26116 1.26574 1.27872 1.28538 1.29330 1.29580 1.30314 1.31372 1.33545 1.34934 1.35880 1.37123 1.38292 1.39088 1.39680 1.41514 1.42029 1.43051 1.44208 1.45066 1.45248 1.47232 1.47479 1.47855 1.49153 1.49861 1.50708 1.51755 1.52255 1.53135 1.53824 1.55605 1.55846 1.56051 1.56517 1.57844 1.60285 1.61311 1.61740 1.62900 1.63811 1.64852 1.66545 1.68223 1.69576 1.70563 1.72569 1.73075 1.73594 1.74969 1.75658 1.77716 1.78233 1.78943 1.80187 1.81759 1.82393 1.84706 1.85980 1.86938 1.88943 1.92746 1.93635 1.97079 1.98542 2.00985 2.02462 2.07987 2.10190 2.17426 2.18387 2.20819 2.21676 2.24115 2.25859 2.27231 2.29624 2.33484 2.35208 2.38329 2.40174 2.45150 2.46286 2.47664 2.50555 2.51348 2.53536 2.54751 2.55737 2.57506 2.59145 2.61548 2.62337 2.62909 2.65806 2.66767 2.67166 2.68537 2.68749 2.70625 2.72447 2.72841 2.74200 2.75601 2.77149 2.79730 2.79957 2.81131 2.83158 2.83615 2.84307 2.85943 2.87035 2.88083 2.88484 2.89463 2.91567 2.92696 2.95528 2.95879 2.96916 2.97315 2.98455 2.99448 3.01431 3.02534 3.03961 3.05996 3.06691 3.08344 3.09835 3.10536 3.13350 3.13764 3.14081 3.14811 3.15622 3.16740 3.17403 3.17638 3.18946 3.19656 3.21099 3.21349 3.22080 3.23143 3.24603 3.25587 3.25991 3.27090 3.28058 3.28556 3.29167 3.30201 3.31400 3.32030 3.33132 3.34328 3.34461 3.35469 3.37454 3.37868 3.38084 3.39820 3.40576 3.41543 3.42443 3.42883 3.44850 3.47056 3.47393 3.48340 3.50474 3.50937 3.52275 3.52913 3.55077 3.55421 3.56634 3.57485 3.59233 3.59535 3.60818 3.60875 3.63402 3.64585 3.64951 3.65712 3.68110 3.69039 3.69448 3.70633 3.70985 3.71690 3.73964 3.74866 3.75245 3.76173 3.78705 3.79288 3.80898 3.81095 3.83030 3.83848 3.85017 3.85221 3.86841 3.88325 3.89073 3.90294 3.90838 3.92054 3.93686 3.94382 3.95569 3.96497 3.97260 3.98089 3.98813 3.99376 4.02075 4.02400 4.03515 4.04327 4.05445 4.06351 4.07816 4.08700 4.10011 4.10629 4.10845 4.11247 4.12935 4.13761 4.15168 4.15446 4.15866 4.17667 4.17951 4.18705 4.19885 4.21518 4.22142 4.23614 4.25031 4.26010 4.26648 4.27154 4.28093 4.29084 4.30341 4.30394 4.32360 4.32732 4.34075 4.35269 4.35605 4.36272 4.38091 4.40989 4.41887 4.44508 4.44541 4.45274 4.45832 4.48059 4.49112 4.49338 4.50340 4.51234 4.52953 4.53718 4.55830 4.58647 4.59999 4.61614 4.63413 4.64109 4.65266 4.67420 4.67788 4.69381 4.71640 4.72832 4.73566 4.75780 4.77055 4.78494 4.80138 4.81063 4.83583 4.84561 4.85569 4.87805 4.89761 4.90110 4.91106 4.93766 4.96103 4.98461 4.99012 4.99542 5.00648 5.01035 5.02390 5.03307 5.06168 5.07085 5.07813 5.08461 5.10741 5.12815 5.14593 5.15875 5.16936 5.20839 5.22694 5.23744 5.27227 5.28296 5.29917 5.32589 5.33609 5.36433 5.37261 5.38985 5.40660 5.43507 5.46032 5.46452 5.47195 5.50749 5.51846 5.53977 5.54971 5.55640 5.57541 5.58447 5.59393 5.60596 5.63538 5.66841 5.69110 5.69984 5.71994 5.73044 5.74817 5.76967 5.78553 5.80023 5.80886 5.82563 5.84465 5.89750 5.91169 5.95709 6.01656 22.74280 23.22339 23.28226 23.33908 23.42873 23.46845 23.52617 23.54409 23.58601 23.89042 -10.30337 -10.28233 -10.28227 -10.28179 -10.28142 -10.28019 -10.27922 -10.27912 -10.27675 -10.27461 -0.93460 -0.91702 -0.83443 -0.83148 -0.76454 -0.73323 -0.70204 -0.68219 -0.63755 -0.58795 -0.56667 -0.55953 -0.53714 -0.51948 -0.49897 -0.48821 -0.48307 -0.46659 -0.46249 -0.45385 -0.43602 -0.41830 -0.40554 -0.40039 -0.39721 -0.35125 -0.33299 -0.24776 0.01235 0.10741 0.11670 0.13256 0.13355 0.13878 0.15216 0.15612 0.16032 0.17658 0.18024 0.18378 0.19291 0.20369 0.21290 0.21369 0.22417 0.22807 0.23556 0.24083 0.24976 0.25844 0.27502 0.27928 0.28671 0.29460 0.29952 0.29993 0.30591 0.31108 0.31757 0.33922 0.34726 0.36126 0.36658 0.37997 0.38286 0.39940 0.41159 0.41837 0.42891 0.44758 0.45237 0.45242 0.46279 0.47356 0.47492 0.48193 0.48715 0.49159 0.49640 0.49979 0.50833 0.50953 0.51252 0.51771 0.52383 0.52642 0.52849 0.53201 0.53543 0.54073 0.54734 0.55283 0.55726 0.56642 0.57834 0.58154 0.59093 0.59617 0.61157 0.64029 0.65277 0.66109 0.67439 0.67884 0.68945 0.71087 0.71502 0.73566 0.75938 0.78014 0.79430 0.81344 0.81897 0.84369 0.84737 0.86878 0.87759 0.88032 0.89316 0.89764 0.91263 0.92176 0.94028 0.94105 0.95194 0.96316 0.97019 0.98295 0.99485 1.00374 1.01271 1.02606 1.03682 1.04135 1.04907 1.05988 1.06459 1.09273 1.09400 1.10251 1.11169 1.11279 1.13223 1.13269 1.14070 1.15117 1.15865 1.16497 1.18313 1.19495 1.19644 1.20067 1.22120 1.22532 1.23029 1.24233 1.25099 1.25986 1.26632 1.27884 1.28835 1.29548 1.29680 1.30326 1.31527 1.33900 1.35046 1.36003 1.37079 1.38291 1.39108 1.39594 1.41475 1.41985 1.43021 1.43949 1.45027 1.45252 1.47247 1.47572 1.47915 1.49149 1.49934 1.50692 1.51726 1.51881 1.53158 1.53963 1.55498 1.55942 1.56041 1.56711 1.57716 1.60352 1.61381 1.61708 1.62697 1.63883 1.64866 1.66443 1.68078 1.69580 1.70423 1.72547 1.73044 1.73547 1.74938 1.75692 1.77968 1.78279 1.78698 1.80264 1.81867 1.82229 1.84530 1.85831 1.86792 1.89132 1.92879 1.93662 1.97197 1.98342 2.01006 2.02313 2.07873 2.10429 2.17373 2.18106 2.20703 2.21726 2.24305 2.25856 2.27250 2.29759 2.33436 2.35475 2.38312 2.40012 2.44837 2.46543 2.47740 2.50586 2.51471 2.53382 2.54963 2.56058 2.57623 2.59292 2.61511 2.62264 2.63030 2.65746 2.66658 2.67691 2.68521 2.68776 2.70529 2.72322 2.73116 2.74271 2.75615 2.77339 2.79582 2.79904 2.81072 2.82879 2.83356 2.84175 2.85811 2.87099 2.88074 2.88522 2.89821 2.91741 2.92692 2.95277 2.95807 2.96898 2.97560 2.98499 2.99352 3.01434 3.02345 3.03615 3.05936 3.06823 3.08329 3.09910 3.10656 3.13482 3.13966 3.14070 3.14875 3.15663 3.16774 3.17626 3.18208 3.18866 3.19465 3.21003 3.21267 3.22106 3.23261 3.24562 3.25394 3.26140 3.26981 3.27913 3.28516 3.28867 3.29975 3.31481 3.32022 3.33490 3.34234 3.34557 3.35858 3.37418 3.37831 3.38181 3.39792 3.40553 3.41687 3.42570 3.43123 3.44855 3.46724 3.47513 3.48383 3.50591 3.50885 3.52234 3.53290 3.55152 3.55571 3.56533 3.57804 3.59203 3.59496 3.60825 3.61230 3.63667 3.64507 3.64999 3.65978 3.68331 3.69144 3.69582 3.70700 3.70982 3.71706 3.74046 3.75126 3.75450 3.76247 3.78810 3.79419 3.80885 3.81118 3.82629 3.83883 3.85018 3.85140 3.86891 3.88450 3.89101 3.90248 3.90954 3.91982 3.93780 3.94373 3.95541 3.96620 3.97380 3.98149 3.99103 3.99464 4.01970 4.02487 4.03541 4.04527 4.05402 4.06206 4.07969 4.08646 4.10118 4.10836 4.10886 4.11284 4.12984 4.13917 4.15073 4.15529 4.15925 4.17682 4.18015 4.18816 4.19883 4.21631 4.22296 4.23600 4.24975 4.26017 4.26796 4.27296 4.28159 4.29265 4.30406 4.30481 4.32465 4.32799 4.34153 4.35403 4.35572 4.36309 4.38212 4.41031 4.41953 4.44404 4.44651 4.45358 4.45909 4.48044 4.49050 4.49515 4.50425 4.51507 4.53140 4.53889 4.55896 4.58746 4.60091 4.61701 4.63330 4.64231 4.65083 4.67473 4.68215 4.69553 4.71694 4.72823 4.73485 4.75693 4.77148 4.78414 4.80253 4.81369 4.83885 4.84245 4.85394 4.88041 4.89744 4.89922 4.91045 4.93726 4.95932 4.98535 4.99197 4.99831 5.00547 5.01100 5.02240 5.03235 5.06189 5.07122 5.07693 5.08647 5.10823 5.12838 5.14615 5.16005 5.16819 5.21095 5.23170 5.23860 5.27248 5.28367 5.29988 5.32486 5.33772 5.36343 5.37091 5.38922 5.40906 5.43366 5.46400 5.46538 5.47167 5.50602 5.51788 5.54157 5.54852 5.55797 5.57600 5.58481 5.59236 5.60603 5.63614 5.67087 5.68979 5.69873 5.71987 5.73211 5.74992 5.76953 5.78704 5.80257 5.80829 5.82560 5.84606 5.89745 5.91349 5.95868 6.01769 22.74833 23.21396 23.28356 23.34125 23.42844 23.46921 23.52774 23.54444 23.58929 23.88984 1-A. -0.1120 -0.0940 0.0675 0.1610 -62.5454 -61.9716 -64.2288 0.1144 -0.5905 1.7370 0.3699 0.9436 -1.3135 0.1144 -0.5905 1.7370 -14.2113 0.9574 0.6950 1.3718 -1.2711 2.4662 -0.0676 -0.9999 -0.6129 1.1004 -2396.1819 -404.0974 -210.1960 -5.5167 0.9555 3.7772 7.5875 -2.9725 2.8548 -448.1421 -427.5659 -104.7212 4.0125 1.5672 -0.9922 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= 596 596 596 596 596 MxSgAt= 26 MxSgA2= 26. 1 open 1 0 1 -390.374214655505 -390.434484324922 -0.060269669417 -390.497616834274 -0.063132509352 -390.504530540156 -0.006913705882 -390.506160263559 -0.001629723403 -390.506695291066 -0.000535027508 -390.506860172849 -0.000164881782 -390.506886526599 -0.000026353750 -390.506864044685 0.000022481914 -390.506869528961 -0.000005484277 -390.506870790679 -0.000001261718 -390.506871481460 -0.000000690781 -390.506872590048 -0.000001108587 -390.506872712209 -0.000000122162 -390.506872732827 -0.000000020618 -390.506872742074 -0.000000009247 -390.506872745870 -0.000000003796 -390.506872746114 -0.000000000244 -390.506872746151 -0.000000000037 -390.506872746 19 0.8284 3.880701072620e+02 -1.930812338816e+03 6.390595810524e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423745130 LenY= 64423384530 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. 0.8284 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 C C C C 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 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.04404 0.17755 -0.01919 0.06924 0.02698 0.01717 -0.00458 -0.00561 0.00270 0.00060 -0.00123 -0.00045 0.29678 -0.04567 -0.03546 0.03220 0.01188 0.03251 0.01100 -0.02285 -0.01112 0.00004 -0.00774 -0.01250 0.00026 -0.00117 24.75457 99.79993 -10.78510 38.91939 60.30252 38.36442 -10.23523 -12.54589 6.04098 1.34559 -2.74764 -0.99605 166.81760 -25.66982 -19.92930 18.10144 26.55079 18.27460 24.59239 -12.84130 -24.85969 0.09601 -17.30756 -27.92878 0.59095 -2.62554 8.83305 35.61110 -3.84839 13.88741 21.51744 13.68938 -3.65219 -4.47669 2.15557 0.48014 -0.98043 -0.35542 59.52467 -9.15963 -7.11127 6.45904 9.47398 6.52083 8.77518 -4.58209 -8.87055 0.03426 -6.17577 -9.96568 0.21086 -0.93686 8.25724 33.28967 -3.59752 12.98211 20.11476 12.79699 -3.41411 -4.18486 2.01505 0.44884 -0.91651 -0.33225 55.64436 -8.56253 -6.64770 6.03799 8.85639 6.09575 8.20314 -4.28340 -8.29230 0.03203 -5.77318 -9.31604 0.19712 -0.87578 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 -0.151621 0.559832 -0.002585 -0.011083 0.002723 0.002508 0.004044 -0.000525 -0.002622 -0.003146 -0.007131 -0.002215 0.399066 0.127597 0.292075 0.019810 0.012149 0.030372 0.020315 -0.004084 -0.000773 -0.004136 -0.003949 -0.002810 -0.000241 -0.002738 0.077716 -0.277460 -0.002390 0.015896 -0.000422 -0.005406 0.029595 -0.006245 0.000226 -0.004886 0.007781 -0.003502 -0.361602 0.271564 0.208408 -0.008845 0.005828 -0.010179 -0.011287 -0.011059 0.000467 0.000897 0.000694 0.001535 0.001263 0.000831 0.073905 -0.282373 0.004975 -0.004813 -0.002301 0.002897 -0.033639 0.006770 0.002396 0.008032 -0.000650 0.005717 -0.037465 -0.399161 -0.500483 -0.010965 -0.017977 -0.020193 -0.009029 0.015143 0.000306 0.003239 0.003255 0.001275 -0.001022 0.001908 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 -0.029067 -0.083686 -0.005322 0.009429 -0.002585 0.000645 0.016092 -0.011543 -0.002404 -0.000318 0.001434 -0.000850 0.089158 0.163952 -0.057568 0.006785 0.037615 -0.003810 -0.032061 0.021467 0.000019 -0.003663 0.002231 0.000106 0.002451 -0.000728 0.075878 0.040407 0.006049 -0.008190 -0.000124 0.001213 -0.001460 -0.008178 0.002056 0.002249 -0.002020 -0.003339 -0.070478 -0.375662 0.058831 -0.014120 0.007050 0.002334 -0.013242 -0.001086 0.004864 0.000244 -0.002238 0.002610 -0.003128 0.000970 0.006767 -0.002487 -0.004564 -0.030855 0.001184 0.000615 -0.010103 0.034369 -0.005072 -0.000102 -0.002129 -0.004365 -0.114084 0.264146 0.301085 -0.001361 -0.015764 0.005200 -0.004977 -0.001585 0.000533 0.002365 -0.000780 -0.001905 0.001356 0.000439 0.9503 0.1156 -0.2891 -0.0739 0.9858 0.1511 0.3024 -0.1222 0.9453 -0.1782 0.0809 0.0973 -23.918 10.86 13.057 -8.534 3.875 4.659 -7.978 3.623 4.355 1 C 13 0.1084 0.8402 -0.5313 0.0124 0.5333 0.8458 0.994 -0.0983 0.0474 -0.2867 -0.2833 0.57 -38.471 -38.023 76.493 -13.727 -13.567 27.295 -12.832 -12.683 25.515 2 C 13 0.7719 0.6197 -0.1422 -0.4067 0.6531 0.6388 0.4887 -0.4353 0.7561 -0.008 -0.0035 0.0115 -1.07 -0.475 1.545 -0.382 -0.17 0.551 -0.357 -0.158 0.515 3 C 13 0.0835 0.5689 0.8182 0.9691 -0.2376 0.0663 0.2321 0.7874 -0.5711 -0.0271 -0.014 0.0411 -3.637 -1.873 5.509 -1.298 -0.668 1.966 -1.213 -0.625 1.838 4 C 13 -0.2356 -0.5706 0.7867 0.456 0.65 0.6079 0.8582 -0.502 -0.107 -0.0031 -0.0011 0.0043 -1.666 -0.602 2.268 -0.595 -0.215 0.809 -0.556 -0.201 0.757 5 H 1 -0.0708 0.9955 -0.0628 0.7579 0.0128 -0.6522 0.6485 0.0938 0.7554 -0.0055 0.0015 0.004 -2.929 0.787 2.142 -1.045 0.281 0.764 -0.977 0.263 0.715 6 H 1 -0.0293 0.161 0.9865 0.906 -0.4126 0.0942 0.4222 0.8966 -0.1338 -0.0352 -0.0034 0.0387 -18.805 -1.833 20.638 -6.71 -0.654 7.364 -6.273 -0.611 6.884 7 H 1 0.1141 0.779 -0.6166 0.94 0.1162 0.3208 -0.3215 0.6162 0.719 -0.0351 -0.0047 0.0399 -18.749 -2.531 21.279 -6.69 -0.903 7.593 -6.254 -0.844 7.098 8 H 1 0.5845 0.723 0.3682 0.7557 -0.3197 -0.5716 0.2955 -0.6124 0.7333 -0.0043 -0.0032 0.0075 -2.295 -1.686 3.98 -0.819 -0.602 1.42 -0.765 -0.562 1.328 9 H 1 0.2076 0.9778 -0.0283 0.9595 -0.2091 -0.1887 0.1904 -0.012 0.9816 -0.005 -0.0035 0.0085 -2.641 -1.878 4.519 -0.942 -0.67 1.612 -0.881 -0.626 1.507 10 H 1 0.9646 -0.0536 0.2583 -0.2348 0.2719 0.9332 0.1203 0.9608 -0.2497 -0.0078 -8.0E-4 0.0085 -4.136 -0.407 4.542 -1.476 -0.145 1.621 -1.379 -0.136 1.515 11 H 1 0.4877 0.7695 0.4123 0.8318 -0.5529 0.0481 -0.265 -0.3195 0.9098 -0.0064 -0.0018 0.0082 -3.403 -0.984 4.387 -1.214 -0.351 1.565 -1.135 -0.328 1.463 12 H 1 -0.0814 0.9558 0.2826 0.2128 -0.2604 0.9418 0.9737 0.1368 -0.1822 -0.4029 -0.0219 0.4248 -54.07 -2.932 57.002 -19.293 -1.046 20.34 -18.036 -0.978 19.014 13 C 13 0.4456 -0.3058 0.8414 0.7706 -0.3473 -0.5344 0.4556 0.8865 0.0809 -0.6941 0.3142 0.3799 -93.147 42.165 50.982 -33.237 15.046 18.192 -31.071 14.065 17.006 14 C 13 -0.0824 -0.3465 0.9344 0.8018 0.5339 0.2686 -0.5919 0.7713 0.2338 -0.6173 0.2735 0.3439 -82.837 36.695 46.142 -29.558 13.094 16.464 -27.631 12.24 15.391 15 C 13 0.3835 -0.1747 0.9069 -0.11 0.9663 0.2326 0.917 0.1889 -0.3513 -0.0167 -0.0099 0.0266 -2.237 -1.335 3.572 -0.798 -0.476 1.275 -0.746 -0.445 1.191 16 C 13 -0.5189 0.6189 0.5897 0.4605 -0.3787 0.8028 0.7202 0.6881 -0.0885 -0.0407 -0.0065 0.0472 -21.73 -3.466 25.196 -7.754 -1.237 8.99 -7.248 -1.156 8.404 17 H 1 -0.069 -0.4017 0.9132 0.0656 0.9116 0.4059 0.9955 -0.0879 0.0366 -0.0227 -0.0081 0.0308 -3.04 -1.092 4.132 -1.085 -0.39 1.475 -1.014 -0.364 1.378 18 C 13 0.5225 0.7556 0.3951 -0.0659 -0.4262 0.9022 0.8501 -0.4975 -0.1729 -0.0361 -0.0057 0.0418 -19.24 -3.047 22.286 -6.865 -1.087 7.952 -6.418 -1.016 7.434 19 H 1 -0.6475 0.762 0.0114 0.6077 0.5074 0.6109 -0.4597 -0.4025 0.7916 -0.0293 0.0127 0.0166 -3.935 1.71 2.225 -1.404 0.61 0.794 -1.313 0.571 0.742 20 C 13 0.742 0.0608 -0.6676 -0.1098 0.9934 -0.0315 0.6613 0.0967 0.7438 -0.0051 4.0E-4 0.0047 -2.747 0.239 2.508 -0.98 0.085 0.895 -0.916 0.08 0.836 21 H 1 0.8607 0.4884 -0.1438 0.4566 -0.6155 0.6424 -0.2252 0.6186 0.7528 -0.0063 0.0011 0.0051 -3.338 0.611 2.726 -1.191 0.218 0.973 -1.113 0.204 0.909 22 H 1 0.9233 -0.319 0.214 0.1956 0.8699 0.4528 -0.3306 -0.3762 0.8656 -0.0052 8.0E-4 0.0044 -2.795 0.422 2.373 -0.997 0.15 0.847 -0.932 0.141 0.792 23 H 1 0.8667 -0.1704 -0.4688 0.4108 0.7769 0.4771 0.2829 -0.6061 0.7433 -0.0042 4.0E-4 0.0038 -2.264 0.225 2.039 -0.808 0.08 0.728 -0.755 0.075 0.68 24 H 1 0.6439 -0.3979 0.6535 -0.2911 0.6625 0.6902 0.7076 0.6346 -0.3107 -0.0049 0.0016 0.0033 -2.63 0.853 1.777 -0.939 0.304 0.634 -0.877 0.284 0.593 25 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 C C C C 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 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.04404 0.17755 -0.01919 0.06924 0.02698 0.01717 -0.00458 -0.00561 0.00270 0.00060 -0.00123 -0.00045 0.29678 -0.04567 -0.03546 0.03220 0.01188 0.03251 0.01100 -0.02285 -0.01112 0.00004 -0.00774 -0.01250 0.00026 -0.00117 24.75457 99.79993 -10.78510 38.91939 60.30252 38.36442 -10.23523 -12.54589 6.04098 1.34559 -2.74764 -0.99605 166.81760 -25.66982 -19.92930 18.10144 26.55079 18.27460 24.59239 -12.84130 -24.85969 0.09601 -17.30756 -27.92878 0.59095 -2.62554 8.83305 35.61110 -3.84839 13.88741 21.51744 13.68938 -3.65219 -4.47669 2.15557 0.48014 -0.98043 -0.35542 59.52467 -9.15963 -7.11127 6.45904 9.47398 6.52083 8.77518 -4.58209 -8.87055 0.03426 -6.17577 -9.96568 0.21086 -0.93686 8.25724 33.28967 -3.59752 12.98211 20.11476 12.79699 -3.41411 -4.18486 2.01505 0.44884 -0.91651 -0.33225 55.64436 -8.56253 -6.64770 6.03799 8.85639 6.09575 8.20314 -4.28340 -8.29230 0.03203 -5.77318 -9.31604 0.19712 -0.87578 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 -0.151621 0.559832 -0.002585 -0.011083 0.002723 0.002508 0.004044 -0.000525 -0.002622 -0.003146 -0.007131 -0.002215 0.399066 0.127597 0.292075 0.019810 0.012149 0.030372 0.020315 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-390.5068727 S2=0.82837 S2-1=0. S2A=0.310299 RMSD=7.856e-09 Dipole=0.0440732,-0.0369658,-0.026563 Quadrupole=0.2749907,0.7015723,-0.976563,-0.0850202,-0.4390148,-1.2913873 PG=C01 [X(C10H16)] 0 -1.515308 0.351779 0.453378 0 -3.383895 0.425591 0.743984 0 -3.474631 -0.193229 -0.636613 0 -2.004795 -0.621338 -0.638324 0 -1.273615 0.035989 1.474129 0 -1.434976 1.413259 0.207704 0 -3.769081 1.438974 0.909832 0 -3.616775 -0.246614 1.579438 0 -4.217606 -0.99563 -0.76621 0 -3.667077 0.571329 -1.404887 0 -1.876868 -1.655604 -0.284275 0 -1.462108 -0.530147 -1.590941 0 0.412001 0.170837 0.163632 0 0.934588 -1.08401 0.372936 0 1.132118 1.249612 -0.261281 0 2.328004 -1.327467 -0.141722 0 0.418878 -1.834235 0.981712 0 2.642191 1.20332 -0.265309 0 0.64363 2.139445 -0.673991 0 3.204857 -0.12495 0.258328 0 2.326755 -1.432308 -1.242874 0 2.745404 -2.261398 0.263673 0 3.06983 2.046879 0.304548 0 2.970855 1.362029 -1.310291 0 3.254984 -0.091366 1.35933 0 4.236975 -0.26148 -0.10095