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;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4078,.1791,-.0073;1.2404,1.4218,.0442;.849,-1.0085,-.0504;2.687,1.0338,-.3286;.8611,2.2027,-.6374;1.2004,1.8555,1.0603;2.2557,-1.4841,-.0813;3.1419,-.2784,.3243;2.7515,.9271,-1.4252;3.3751,1.848,-.0507;2.4376,-2.3365,.5928;2.5139,-1.8327,-1.0962;3.1018,-.1665,1.4215;4.1932,-.4842,.0654;-1.4742,.5133,.0573;-3.4058,.8338,.1392;-2.0364,-.9151,.1063;-1.2954,1.1004,.9606;-1.4051,1.0231,-.9072;-3.5029,-.6229,-.2311;-3.718,1.6058,-.5722;-3.6356,1.0908,1.1795;-1.9122,-1.312,1.1249;-1.4942,-1.5906,-.5751;-4.2465,-1.2111,.3279;-3.7029,-.756,-1.3049; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_810_C-TS-cyclohexyne-fo_tight_redo_stableSP/Gau-2713.inp" -scrdir="/fast/scratch/foo/job_810_C-TS-cyclohexyne-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 12 12 1 1 1 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 0 0 1 1 1 1 1 1 0 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 600 A 534 A 782 600 512.8643679255 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 -0.0169800613 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;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4078,.1791,-.0073;1.2404,1.4218,.0442;.849,-1.0085,-.0504;2.687,1.0338,-.3286;.8611,2.2027,-.6374;1.2004,1.8555,1.0603;2.2557,-1.4841,-.0813;3.1419,-.2784,.3243;2.7515,.9271,-1.4252;3.3751,1.8481,-.0507;2.4376,-2.3365,.5928;2.5139,-1.8327,-1.0962;3.1018,-.1665,1.4215;4.1932,-.4842,.0654;-1.4741,.5133,.0573;-3.4058,.8338,.1392;-2.0364,-.9151,.1063;-1.2954,1.1004,.9606;-1.4051,1.023,-.9072;-3.5029,-.6229,-.2311;-3.718,1.6057,-.5722;-3.6356,1.0908,1.1795;-1.9122,-1.312,1.1249;-1.4941,-1.5906,-.5751;-4.2465,-1.2111,.3279;-3.7029,-.756,-1.3049; 0.000000 1.496735 0.000000 1.267671 2.463409 0.000000 2.455354 1.543379 2.761644 0.000000 2.167353 1.103732 3.264413 2.189860 0.000000 2.139744 1.105606 3.091918 2.194161 1.765759 0.000000 2.487349 3.080717 1.485288 2.566545 3.980799 3.683809 0.000000 2.791957 2.566077 2.435358 1.534635 3.504672 2.977424 1.550357 0.000000 2.839609 2.164989 3.042431 1.103723 2.412743 3.073436 2.804663 2.160229 0.000000 3.404738 2.178847 3.813256 1.101652 2.605745 2.442063 3.515291 2.171819 1.768126 0.000000 3.287643 3.982314 2.168138 3.502891 4.960122 4.395744 1.101816 2.191818 3.849979 4.336318 0.000000 3.109492 3.676068 2.131883 2.972507 4.384759 4.469769 1.103732 2.197257 2.789449 3.922018 1.764219 0.000000 3.068981 2.807895 2.819648 2.162301 3.856507 2.799004 2.170306 1.103614 3.069622 2.510083 2.415962 3.075785 0.000000 3.843803 3.514513 3.387031 2.174404 4.337709 3.926958 2.185223 1.102056 2.508406 2.474271 2.606082 2.446979 1.769495 0.000000 1.912435 2.862584 2.779319 4.211298 2.964798 3.156051 4.233333 4.691086 4.497279 5.030709 4.869269 4.768549 4.823087 5.754461 0.000000 3.872146 4.684280 4.640450 6.114042 4.547942 4.807235 6.121679 6.644132 6.353682 6.858956 6.663484 6.609088 6.707740 7.712830 1.959804 0.000000 2.680324 4.025231 2.891206 5.128168 4.320779 4.366168 4.333802 5.221913 5.353851 6.078141 4.719526 4.795193 5.356430 6.244655 1.535850 2.221464 0.000000 2.164788 2.715396 3.173045 4.186371 2.901539 2.609373 4.513978 4.689960 4.701017 4.836788 5.087519 5.229189 4.599179 5.782448 1.092065 2.280312 2.311145 0.000000 2.192808 2.839492 3.153135 4.132808 2.569028 3.369337 4.513291 4.887299 4.189872 4.925846 5.320021 4.852795 5.210517 5.878637 1.093085 2.265769 2.276396 1.872576 0.000000 3.998329 5.172599 4.372715 6.408536 5.214754 5.470971 5.824638 6.676919 6.553354 7.310594 6.237366 6.197939 6.823596 7.703079 2.343097 1.506187 1.532901 3.043599 2.750830 0.000000 4.401896 5.000026 5.288166 6.435155 4.618366 5.188294 6.743491 7.170294 6.560765 7.116381 7.402051 7.136877 7.322956 8.207443 2.573873 1.095214 3.105271 2.911041 2.408639 2.264842 0.000000 4.311428 5.017409 5.102107 6.500237 4.975750 4.897539 6.551932 6.967146 6.899782 7.157965 6.998146 7.179298 6.857965 8.062997 2.502935 1.095906 2.780751 2.350484 3.055158 2.223556 1.827685 0.000000 2.981151 4.310493 3.016209 5.363559 4.811424 4.441325 4.342341 5.220449 5.767745 6.270783 4.500312 4.979441 5.151654 6.251659 2.159498 2.794145 1.100305 2.495480 3.136725 2.200991 3.828167 2.957474 0.000000 2.659230 4.115311 2.470740 4.942709 4.465427 4.670232 3.783774 4.901440 5.008726 5.984030 4.168792 4.049063 5.209325 5.829275 2.197012 3.169008 1.102149 3.104799 2.636174 2.256087 3.893904 3.854136 1.772721 0.000000 4.869021 6.092557 5.113584 7.317416 6.218823 6.293605 6.520864 7.447104 7.524520 8.221344 6.783355 6.936756 7.502308 8.475050 3.276117 2.219016 2.240826 3.801699 3.819783 1.100691 3.004032 2.529221 2.468749 2.921504 0.000000 4.410889 5.567713 4.728401 6.707305 5.479937 6.037954 6.126451 7.052282 6.671381 7.645398 6.618549 6.312870 7.354243 8.018766 2.904190 2.168242 2.189521 3.791483 2.933140 1.100326 2.472845 3.096354 3.069246 2.471422 1.780136 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;7;8;15;16;17;20;5;6;9;10;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4078,.1791,-.0073;1.2404,1.4218,.0442;.849,-1.0085,-.0504;2.687,1.0338,-.3286;.8611,2.2027,-.6374;1.2004,1.8555,1.0603;2.2557,-1.4841,-.0813;3.1419,-.2784,.3243;2.7515,.9271,-1.4252;3.3751,1.8481,-.0507;2.4376,-2.3365,.5928;2.5139,-1.8327,-1.0962;3.1018,-.1665,1.4215;4.1932,-.4842,.0654;-1.4741,.5133,.0573;-3.4058,.8338,.1392;-2.0364,-.9151,.1063;-1.2954,1.1004,.9606;-1.4051,1.023,-.9072;-3.5029,-.6229,-.2311;-3.718,1.6057,-.5722;-3.6356,1.0908,1.1795;-1.9122,-1.312,1.1249;-1.4941,-1.5906,-.5751;-4.2465,-1.2111,.3279;-3.7029,-.756,-1.3049; 3.2540231 0.6275220 0.5463914 -10.30454 -10.29118 -10.29019 -10.28994 -10.28065 -10.28022 -10.27949 -10.27858 -10.26586 -10.25827 -0.93212 -0.91635 -0.83810 -0.82546 -0.76959 -0.73430 -0.70846 -0.67609 -0.64023 -0.56973 -0.56656 -0.55565 -0.53210 -0.51358 -0.51197 -0.49397 -0.47902 -0.46678 -0.45968 -0.45426 -0.43090 -0.41605 -0.40865 -0.40586 -0.39909 -0.34722 -0.31230 -0.26880 0.01531 0.10323 0.11528 0.13033 0.13302 0.13742 0.15232 0.15602 0.16408 0.17805 0.18116 0.18262 0.19389 0.20480 0.21213 0.21874 0.21905 0.22890 0.23079 0.23683 0.25162 0.26890 0.27058 0.28294 0.28712 0.29004 0.29421 0.29732 0.30166 0.31597 0.32362 0.32508 0.34512 0.36002 0.36351 0.37887 0.38428 0.39388 0.40575 0.42543 0.43867 0.44969 0.45426 0.46125 0.46535 0.47446 0.47773 0.48223 0.48509 0.49739 0.49930 0.50242 0.50506 0.50894 0.51301 0.51517 0.52216 0.52957 0.53154 0.53970 0.54340 0.54925 0.55138 0.55599 0.55880 0.57278 0.57345 0.58375 0.60020 0.60866 0.61279 0.62393 0.63200 0.65075 0.66781 0.68526 0.70837 0.71916 0.74482 0.75186 0.76456 0.78141 0.79345 0.81526 0.81982 0.83317 0.83843 0.85963 0.86485 0.87688 0.88676 0.89500 0.90616 0.92142 0.92815 0.93714 0.94510 0.96999 0.97047 0.99318 1.00273 1.01375 1.02063 1.03131 1.04584 1.05514 1.05635 1.07232 1.07662 1.09180 1.09574 1.10443 1.11125 1.12218 1.12901 1.13998 1.14793 1.16132 1.17032 1.17690 1.18407 1.19147 1.20317 1.21115 1.21854 1.22514 1.24516 1.24742 1.25621 1.26789 1.27260 1.27704 1.28789 1.30009 1.31409 1.31464 1.31977 1.33138 1.34506 1.35553 1.36380 1.37194 1.37796 1.39883 1.40563 1.42481 1.42830 1.43306 1.44116 1.46242 1.47311 1.48172 1.48757 1.49675 1.49823 1.50762 1.52038 1.53235 1.54373 1.55309 1.55859 1.56430 1.56644 1.57807 1.58287 1.58786 1.61030 1.61607 1.62671 1.63454 1.64463 1.67059 1.67928 1.68734 1.70197 1.72092 1.72752 1.73750 1.74422 1.75931 1.76136 1.77080 1.77903 1.79000 1.80240 1.82062 1.83545 1.84192 1.86697 1.89764 1.91935 1.94691 1.96933 1.97656 1.98866 2.04325 2.07281 2.13408 2.15874 2.18231 2.20974 2.23137 2.25798 2.27607 2.28311 2.32914 2.34053 2.36597 2.39414 2.40996 2.44382 2.45376 2.49382 2.51449 2.52685 2.54564 2.56198 2.57184 2.58036 2.60079 2.62181 2.63115 2.63815 2.65006 2.65753 2.67398 2.67896 2.69449 2.70489 2.72460 2.72604 2.73774 2.74383 2.76257 2.77813 2.78492 2.79699 2.81594 2.82505 2.83880 2.84744 2.86617 2.88258 2.89141 2.90674 2.91660 2.93370 2.94084 2.95205 2.95863 2.97433 2.99103 3.00334 3.00962 3.02335 3.02915 3.03722 3.04309 3.07329 3.09509 3.11245 3.11749 3.12905 3.13705 3.14581 3.14899 3.15870 3.16426 3.18482 3.18802 3.19654 3.20421 3.20873 3.21451 3.22168 3.24143 3.24934 3.25663 3.26745 3.27737 3.28462 3.29326 3.29960 3.30283 3.31874 3.32124 3.32504 3.33703 3.34179 3.35587 3.38147 3.38945 3.40163 3.40575 3.42036 3.43172 3.44477 3.46174 3.46971 3.47709 3.48869 3.49683 3.50687 3.52210 3.52286 3.54818 3.56799 3.57953 3.58636 3.58856 3.59037 3.61064 3.62218 3.63349 3.64312 3.66656 3.66825 3.68466 3.69831 3.71027 3.71957 3.72467 3.73154 3.74839 3.75814 3.77106 3.78447 3.78765 3.79071 3.81531 3.82335 3.82655 3.83544 3.85995 3.86869 3.88510 3.88802 3.89276 3.90343 3.92136 3.93129 3.93456 3.94501 3.95376 3.95784 3.97539 3.98076 3.99061 4.00855 4.02043 4.02685 4.03796 4.04787 4.05008 4.06938 4.08092 4.08705 4.09401 4.11458 4.12658 4.13521 4.14059 4.14852 4.15666 4.17200 4.18064 4.18245 4.19506 4.20237 4.21145 4.21445 4.22397 4.24144 4.24689 4.25010 4.25075 4.27325 4.28993 4.29907 4.31155 4.32335 4.32527 4.33949 4.34715 4.36730 4.36825 4.38083 4.40177 4.40818 4.42907 4.43591 4.44074 4.45964 4.46358 4.48493 4.48776 4.49895 4.50822 4.51624 4.55589 4.55694 4.57791 4.58170 4.62449 4.63198 4.64686 4.65561 4.66712 4.66945 4.69519 4.71082 4.71439 4.73101 4.74169 4.75613 4.76979 4.80177 4.82192 4.84236 4.85617 4.86425 4.88638 4.88964 4.89955 4.90561 4.91537 4.95341 4.95979 4.97221 4.98818 5.00035 5.00857 5.02100 5.04351 5.05458 5.06993 5.07877 5.08357 5.09209 5.11050 5.12601 5.13763 5.16245 5.17918 5.20984 5.25917 5.26543 5.29177 5.30413 5.32377 5.33498 5.35443 5.38084 5.39188 5.41068 5.42377 5.46612 5.46869 5.47486 5.49899 5.50286 5.51667 5.52270 5.55196 5.56756 5.58131 5.59867 5.60424 5.61084 5.62071 5.66080 5.68029 5.68585 5.69151 5.72916 5.76173 5.77231 5.78063 5.79791 5.80787 5.82691 5.84936 5.85178 5.87195 5.90317 5.97110 22.32499 23.26096 23.29757 23.40978 23.44092 23.47000 23.52723 23.54067 23.60267 23.90933 -10.30245 -10.29687 -10.29013 -10.28990 -10.28049 -10.28033 -10.27998 -10.27815 -10.27084 -10.25001 -0.93203 -0.91976 -0.83759 -0.82161 -0.77138 -0.74226 -0.70648 -0.67473 -0.64374 -0.57240 -0.56727 -0.55426 -0.53267 -0.51318 -0.50840 -0.49590 -0.47622 -0.46965 -0.45921 -0.45865 -0.42684 -0.41382 -0.41051 -0.40595 -0.40029 -0.35571 -0.30983 -0.24667 0.01211 0.10312 0.11602 0.13117 0.13311 0.13820 0.15188 0.15567 0.16337 0.17732 0.18102 0.18287 0.19416 0.20446 0.21079 0.21710 0.21886 0.22804 0.23190 0.23712 0.25087 0.26729 0.27043 0.28338 0.28678 0.28971 0.29402 0.29720 0.30250 0.31582 0.32248 0.32546 0.34121 0.35887 0.36484 0.37929 0.38549 0.39419 0.40409 0.42663 0.43779 0.44970 0.45521 0.45966 0.46584 0.47471 0.47912 0.48103 0.48550 0.49761 0.49894 0.50152 0.50492 0.50862 0.51317 0.51510 0.52183 0.52754 0.53102 0.53842 0.54413 0.54763 0.55056 0.55488 0.55933 0.57147 0.57442 0.58403 0.59981 0.60967 0.61557 0.62302 0.63150 0.65064 0.66758 0.68375 0.70866 0.72162 0.74437 0.75127 0.76327 0.78147 0.79419 0.81401 0.82222 0.83247 0.83878 0.85914 0.86767 0.87690 0.88666 0.89407 0.90592 0.92180 0.92895 0.93822 0.94450 0.96743 0.97063 0.99084 1.00259 1.01303 1.01904 1.03080 1.04590 1.05583 1.05660 1.07070 1.07730 1.09230 1.09648 1.10394 1.11388 1.12212 1.12854 1.13981 1.14822 1.16031 1.17062 1.17720 1.18297 1.19155 1.20379 1.21083 1.21898 1.22548 1.24558 1.24812 1.25651 1.26708 1.27237 1.27924 1.28886 1.29924 1.31114 1.31246 1.31855 1.33227 1.34544 1.35617 1.36486 1.37234 1.37787 1.39882 1.40557 1.42432 1.42813 1.43180 1.44286 1.46157 1.47439 1.48335 1.48768 1.49591 1.49751 1.50829 1.51963 1.53203 1.54255 1.55186 1.55973 1.56315 1.56694 1.57721 1.58247 1.58857 1.60967 1.61639 1.62760 1.63428 1.64461 1.66853 1.68023 1.68868 1.70220 1.71943 1.72834 1.73797 1.74413 1.75878 1.76264 1.77070 1.77867 1.79111 1.80210 1.82112 1.83165 1.84423 1.86411 1.89806 1.91702 1.94560 1.97123 1.97898 1.98940 2.04739 2.07116 2.13330 2.15965 2.18105 2.20872 2.23237 2.25854 2.27723 2.28231 2.32948 2.34237 2.36533 2.39277 2.41006 2.44310 2.45403 2.49363 2.51471 2.52634 2.54390 2.56220 2.57182 2.58044 2.60198 2.62148 2.63195 2.63931 2.64923 2.65863 2.67356 2.68098 2.69393 2.70404 2.72530 2.72584 2.73638 2.74370 2.76278 2.77916 2.78666 2.79770 2.81555 2.82494 2.83954 2.84734 2.86546 2.88143 2.88935 2.90695 2.91587 2.93327 2.94060 2.95283 2.95761 2.97389 2.98984 3.00200 3.00841 3.02415 3.02809 3.03811 3.04153 3.07179 3.09143 3.11215 3.11789 3.12925 3.13527 3.14412 3.14854 3.15785 3.16217 3.17948 3.18975 3.19598 3.20321 3.20979 3.21547 3.22118 3.24429 3.24905 3.25682 3.26770 3.28195 3.28446 3.29346 3.29646 3.30289 3.31892 3.32110 3.32500 3.33501 3.34260 3.35383 3.38129 3.38827 3.40296 3.40556 3.42284 3.42875 3.44259 3.46535 3.46951 3.48185 3.48594 3.49687 3.50597 3.52479 3.52860 3.55000 3.56576 3.58239 3.58659 3.58734 3.59103 3.61128 3.62273 3.63325 3.64336 3.66625 3.66772 3.68367 3.69938 3.70821 3.71997 3.72509 3.73347 3.74872 3.75752 3.76890 3.78120 3.78713 3.79307 3.81397 3.82324 3.82719 3.83602 3.86110 3.86933 3.88451 3.88892 3.89191 3.90680 3.92059 3.93260 3.93373 3.94370 3.95462 3.95884 3.97441 3.98117 3.99221 4.00832 4.02038 4.02628 4.03787 4.04854 4.04886 4.06858 4.07958 4.08678 4.09436 4.11439 4.12682 4.13447 4.14056 4.14944 4.15690 4.17130 4.17998 4.18237 4.19349 4.20201 4.21193 4.21435 4.22268 4.24113 4.24792 4.25015 4.25266 4.27237 4.28936 4.29867 4.31156 4.32312 4.32384 4.33845 4.34675 4.36720 4.36797 4.38001 4.40327 4.40874 4.42949 4.43579 4.44058 4.45886 4.46318 4.48388 4.48712 4.49772 4.50819 4.51669 4.55352 4.55640 4.57769 4.58181 4.62425 4.63132 4.64526 4.65533 4.66600 4.66895 4.69404 4.71023 4.71426 4.73174 4.74218 4.75584 4.76988 4.79899 4.82197 4.84072 4.85307 4.86533 4.88647 4.88766 4.89957 4.90581 4.91548 4.95430 4.95999 4.97110 4.98770 4.99952 5.00732 5.02011 5.04335 5.05417 5.07030 5.07970 5.08423 5.09200 5.10948 5.12682 5.13821 5.16068 5.17483 5.20772 5.25922 5.26612 5.29037 5.30552 5.32403 5.33442 5.35549 5.38117 5.39277 5.41111 5.42267 5.46542 5.46716 5.47310 5.50010 5.50317 5.51792 5.52139 5.55194 5.56769 5.58083 5.59792 5.60237 5.61098 5.62112 5.66099 5.67989 5.68488 5.69307 5.72674 5.76167 5.77274 5.77985 5.79725 5.80695 5.82722 5.84880 5.85060 5.87307 5.90259 5.97047 22.32824 23.26104 23.29607 23.41039 23.44110 23.47108 23.52780 23.53947 23.59897 23.91088 1-A. -0.0139 1.0997 0.0969 1.1041 -60.3626 -63.7463 -62.6449 -0.5781 -0.2583 -0.0973 1.8886 -1.4950 -0.3936 -0.5781 -0.2583 -0.0973 9.3411 3.5261 0.5229 2.1464 -2.8945 0.0310 -2.9945 1.9326 0.2138 1.6809 -2374.6440 -501.7602 -137.7787 3.1938 -7.5631 -2.6239 -3.7245 -1.1271 1.4917 -466.5751 -403.2518 -101.5347 -1.8399 2.7513 -2.9316 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= 597 597 597 597 597 MxSgAt= 26 MxSgA2= 26. 1 open 1 0 1 -390.333913817086 -390.404180152556 -0.070266335470 -390.480469308816 -0.076289156259 -390.487517060450 -0.007047751634 -390.488938656365 -0.001421595915 -390.489531739400 -0.000593083035 -390.489958656986 -0.000426917586 -390.490143211710 -0.000184554724 -390.490219738934 -0.000076527224 -390.490246641906 -0.000026902972 -390.490255652867 -0.000009010961 -390.490204611988 0.000051040879 -390.490209089484 -0.000004477495 -390.490209400166 -0.000000310682 -390.490209540535 -0.000000140369 -390.490209791287 -0.000000250752 -390.490209926874 -0.000000135587 -390.490209961259 -0.000000034384 -390.490209972017 -0.000000010759 -390.490209979967 -0.000000007950 -390.490209983850 -0.000000003884 -390.490209984339 -0.000000000489 -390.490209984396 -0.000000000057 -390.490209984400 -0.000000000004 -390.490209984 24 0.5076 3.880524502552e+02 -1.930171389532e+03 6.387813414277e+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. 0.5076 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 C C H H H H H H C C C H H C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.13037 0.03806 0.21389 -0.00971 -0.00236 -0.00210 0.00867 0.01966 0.00029 0.00053 0.00342 0.00134 -0.00058 0.00249 -0.04057 -0.14179 -0.06142 -0.01789 -0.01349 0.01726 0.00507 0.00570 0.00064 -0.00042 -0.00353 -0.00056 -73.27936 21.39190 120.22871 -5.45876 -5.27069 -4.68371 4.87107 11.04917 0.65513 1.18646 7.64586 2.98875 -1.28589 5.56663 -22.80361 -79.70147 -34.52505 -39.97800 -30.14622 9.70059 11.32327 12.74249 1.42723 -0.94778 -7.88169 -1.25967 -26.14790 7.63316 42.90059 -1.94782 -1.88071 -1.67127 1.73812 3.94262 0.23377 0.42336 2.72823 1.06646 -0.45884 1.98631 -8.13689 -28.43947 -12.31940 -14.26514 -10.75692 3.46141 4.04043 4.54684 0.50927 -0.33819 -2.81238 -0.44948 -24.44336 7.13557 40.10398 -1.82085 -1.75811 -1.56232 1.62481 3.68561 0.21853 0.39576 2.55039 0.99694 -0.42893 1.85683 -7.60647 -26.58555 -11.51632 -13.33522 -10.05570 3.23577 3.77704 4.25044 0.47607 -0.31615 -2.62905 -0.42018 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 -0.261574 -0.003835 0.130168 -0.011369 -0.002335 -0.004624 0.060214 0.005173 -0.001460 -0.001114 0.005008 0.006056 -0.000828 0.004250 0.171690 -0.576782 0.009601 -0.006947 -0.007576 0.002427 -0.001838 0.000525 0.006281 0.015648 0.003738 0.004241 0.230219 0.032451 0.075433 0.008433 0.001399 0.001369 -0.032045 0.016950 0.002584 0.001657 -0.000081 -0.005485 -0.001999 -0.001330 -0.069927 0.288804 -0.022648 0.004439 0.003365 -0.004747 -0.000828 0.032164 -0.005839 -0.010804 -0.006911 -0.003749 0.031355 -0.028617 -0.205601 0.002935 0.000937 0.003255 -0.028169 -0.022122 -0.001124 -0.000544 -0.004927 -0.000571 0.002827 -0.002920 -0.101763 0.287978 0.013047 0.002508 0.004211 0.002319 0.002666 -0.032690 -0.000442 -0.004843 0.003173 -0.000492 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 0.074283 0.036576 0.491653 0.007100 -0.002799 -0.001060 0.006383 0.038132 0.001918 0.000820 -0.008415 -0.002597 0.003669 0.000661 -0.093243 -0.056566 0.010399 -0.003240 -0.004172 -0.010407 0.008545 -0.000169 0.002113 0.001725 -0.003431 -0.002318 0.003593 0.002259 0.017581 0.004203 0.003242 -0.001664 -0.000829 0.010862 -0.000064 -0.000003 0.006660 -0.007798 0.002209 -0.001120 -0.012445 0.020327 -0.010024 -0.001322 0.002475 -0.000767 -0.009640 0.011866 -0.005298 0.004398 0.000175 -0.000320 0.006038 0.003285 0.011614 -0.000940 -0.001773 0.001116 -0.002434 0.011744 -0.002204 -0.000400 -0.004346 0.004166 0.003496 0.001527 0.002426 0.001062 0.019018 0.007386 -0.007166 -0.002204 0.034969 -0.015396 0.003971 -0.000536 0.000260 -0.006403 0.9892 -0.146 -0.0088 0.0042 -0.0319 0.9995 0.1463 0.9888 0.0309 -0.2726 0.0312 0.2414 -36.577 4.184 32.393 -13.051 1.493 11.559 -12.201 1.396 10.805 1 C 13 -0.0941 0.0028 0.9956 0.8449 -0.5287 0.0814 0.5266 0.8488 0.0474 -0.0288 -0.0265 0.0553 -3.868 -3.557 7.424 -1.38 -1.269 2.649 -1.29 -1.186 2.476 2 C 13 -0.6873 0.7261 0.0198 -0.0052 -0.0322 0.9995 0.7263 0.6869 0.0259 -0.3897 -0.2061 0.5958 -52.292 -27.652 79.944 -18.659 -9.867 28.526 -17.443 -9.224 26.667 3 C 13 0.9261 -0.2939 -0.2364 0.2077 -0.1258 0.9701 0.3149 0.9475 0.0555 -0.0147 0.004 0.0107 -1.972 0.531 1.441 -0.704 0.189 0.514 -0.658 0.177 0.481 4 C 13 0.8694 0.2777 -0.4087 0.0849 0.7308 0.6773 -0.4868 0.6235 -0.6118 -0.0048 -6.0E-4 0.0053 -2.536 -0.304 2.84 -0.905 -0.109 1.014 -0.846 -0.101 0.947 5 H 1 0.9755 0.1298 0.1776 -0.0383 0.8952 -0.4439 -0.2167 0.4262 0.8783 -0.0051 9.0E-4 0.0042 -2.704 0.459 2.245 -0.965 0.164 0.801 -0.902 0.153 0.749 6 H 1 -0.0585 0.9125 0.4049 0.0381 -0.4032 0.9143 0.9976 0.069 -0.0112 -0.0335 -0.0271 0.0607 -4.5 -3.641 8.141 -1.606 -1.299 2.905 -1.501 -1.214 2.715 7 C 13 0.7671 -0.5877 -0.2573 0.0685 -0.3237 0.9437 0.6379 0.7415 0.208 -0.0277 -0.0254 0.053 -3.715 -3.403 7.118 -1.326 -1.214 2.54 -1.239 -1.135 2.374 8 C 13 0.6472 -0.4743 -0.5968 0.6994 0.058 0.7124 0.3033 0.8784 -0.3692 -0.0028 -0.0014 0.0042 -1.497 -0.729 2.226 -0.534 -0.26 0.794 -0.499 -0.243 0.743 9 H 1 0.9516 -0.2769 -0.1331 0.1697 0.1125 0.979 0.2561 0.9543 -0.1541 -0.0014 -6.0E-4 0.0019 -0.721 -0.315 1.036 -0.257 -0.112 0.37 -0.241 -0.105 0.346 10 H 1 -0.4277 0.0397 0.9031 0.5069 0.8377 0.2032 0.7484 -0.5447 0.3784 -0.0083 -0.0062 0.0145 -4.414 -3.323 7.737 -1.575 -1.186 2.761 -1.472 -1.108 2.581 11 H 1 -0.2006 0.7589 -0.6195 0.5756 0.603 0.5523 0.7928 -0.2458 -0.5578 -0.0082 -0.0041 0.0123 -4.375 -2.213 6.588 -1.561 -0.79 2.351 -1.459 -0.738 2.197 12 H 1 -0.5574 0.8073 -0.194 0.6885 0.3188 -0.6514 0.464 0.4967 0.7335 -0.0054 -0.0012 0.0066 -2.867 -0.65 3.517 -1.023 -0.232 1.255 -0.956 -0.217 1.173 13 H 1 0.1548 -0.5119 0.845 0.0031 0.8556 0.5177 0.9879 0.0775 -0.134 -0.0041 -4.0E-4 0.0045 -2.161 -0.215 2.376 -0.771 -0.077 0.848 -0.721 -0.072 0.793 14 H 1 0.2387 0.6037 0.7606 0.2204 0.7291 -0.6479 0.9458 -0.3223 -0.041 -0.1037 -0.1003 0.204 -13.921 -13.454 27.375 -4.968 -4.801 9.768 -4.644 -4.488 9.131 15 C 13 0.9976 0.0649 -0.0234 0.0192 0.0655 0.9977 -0.0663 0.9957 -0.0641 -0.5809 0.2884 0.2925 -77.957 38.706 39.251 -27.817 13.811 14.006 -26.003 12.911 13.093 16 C 13 -0.2927 0.8667 -0.4039 0.8566 0.4254 0.2921 -0.425 0.2605 0.8669 -0.035 0.0113 0.0237 -4.7 1.523 3.177 -1.677 0.543 1.134 -1.568 0.508 1.06 17 C 13 0.946 0.3087 -0.0993 0.2717 -0.5873 0.7624 -0.1771 0.7482 0.6394 -0.0079 -0.0037 0.0115 -4.197 -1.949 6.145 -1.497 -0.695 2.193 -1.4 -0.65 2.05 18 H 1 0.9484 0.317 -0.0057 -0.216 0.6594 0.7201 0.2321 -0.6817 0.6939 -0.009 -0.0031 0.0121 -4.794 -1.65 6.445 -1.711 -0.589 2.3 -1.599 -0.55 2.15 19 H 1 0.5705 0.8076 0.1496 -0.1592 -0.07 0.9848 0.8057 -0.5856 0.0887 -0.0125 0.0026 0.0099 -1.678 0.349 1.329 -0.599 0.124 0.474 -0.56 0.116 0.443 20 C 13 -0.3299 0.6806 -0.6542 0.9435 0.2604 -0.2049 -0.0309 0.6848 0.7281 -0.0386 0.0026 0.036 -20.584 1.395 19.19 -7.345 0.498 6.847 -6.866 0.465 6.401 21 H 1 -0.2777 0.2012 0.9394 0.9571 0.1419 0.2525 -0.0825 0.9692 -0.232 -0.0395 0.0036 0.0359 -21.072 1.937 19.135 -7.519 0.691 6.828 -7.029 0.646 6.383 22 H 1 -0.2895 0.7957 -0.5321 0.3869 0.6057 0.6953 0.8755 -0.0046 -0.4832 -0.0093 1.0E-4 0.0092 -4.942 0.037 4.905 -1.764 0.013 1.75 -1.649 0.012 1.636 23 H 1 -0.088 0.9851 0.1477 -0.1874 -0.162 0.9688 0.9783 0.0576 0.1988 -0.011 -0.0056 0.0166 -5.89 -2.99 8.88 -2.102 -1.067 3.169 -1.965 -0.997 2.962 24 H 1 0.2824 0.9589 -0.0269 -0.0499 0.0427 0.9978 0.958 -0.2805 0.0599 -0.0079 0.0032 0.0048 -4.23 1.694 2.536 -1.509 0.605 0.905 -1.411 0.565 0.846 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 C C H H H H H H C C C H H C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.13037 0.03806 0.21389 -0.00971 -0.00236 -0.00210 0.00867 0.01966 0.00029 0.00053 0.00342 0.00134 -0.00058 0.00249 -0.04057 -0.14179 -0.06142 -0.01789 -0.01349 0.01726 0.00507 0.00570 0.00064 -0.00042 -0.00353 -0.00056 -73.27936 21.39190 120.22871 -5.45876 -5.27069 -4.68371 4.87107 11.04917 0.65513 1.18646 7.64586 2.98875 -1.28589 5.56663 -22.80361 -79.70147 -34.52505 -39.97800 -30.14622 9.70059 11.32327 12.74249 1.42723 -0.94778 -7.88169 -1.25967 -26.14790 7.63316 42.90059 -1.94782 -1.88071 -1.67127 1.73812 3.94262 0.23377 0.42336 2.72823 1.06646 -0.45884 1.98631 -8.13689 -28.43947 -12.31940 -14.26514 -10.75692 3.46141 4.04043 4.54684 0.50927 -0.33819 -2.81238 -0.44948 -24.44336 7.13557 40.10398 -1.82085 -1.75811 -1.56232 1.62481 3.68561 0.21853 0.39576 2.55039 0.99694 -0.42893 1.85683 -7.60647 -26.58555 -11.51632 -13.33522 -10.05570 3.23577 3.77704 4.25044 0.47607 -0.31615 -2.62905 -0.42018 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 -0.261574 -0.003835 0.130168 -0.011369 -0.002335 -0.004624 0.060214 0.005173 -0.001460 -0.001114 0.005008 0.006056 -0.000828 0.004250 0.171690 -0.576782 0.009601 -0.006947 -0.007576 0.002427 -0.001838 0.000525 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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=-390.49021 S2=0.507628 S2-1=0. 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