Gaussian 16 21-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 44 44 596 (5D, 7F) def2TZVPP 78 C1[X(C12H16)] 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;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8638,-.0326,-.3106;1.6257,-.975,-.872;1.3495,1.0325,.3746;3.1325,-.7849,-.7308;1.2379,-1.8025,-1.4781;2.6008,1.2121,.7893;3.5419,.036,.5053;3.6422,-1.7606,-.7085;3.4898,-.2762,-1.6481;2.9677,2.069,1.363;3.5447,-.6163,1.4006;4.5771,.3914,.3849;-1.1352,-.2353,-.4042;-1.4966,1.2624,-.4867;-2.9675,-.388,-.387;-1.2896,-.9273,.9693;-.9006,-.8052,-1.3078;-3.0299,1.1199,-.4909;-1.0737,1.8045,.3759;-1.0868,1.7238,-1.3966;-2.8252,-1.0068,.9925;-3.4229,-.9885,-1.1832;-.7995,-1.9105,.9706;-.8345,-.3263,1.7732;-3.4944,1.4636,-1.4253;-3.5476,1.6104,.349;-3.3093,-.4204,1.7902;-3.2113,-2.0342,1.047; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_849_G-TS-cyclohexatriene-fo-2.10_tight_redo_stableSP/Gau-94719.inp" -scrdir="/fast/scratch/foo/job_849_G-TS-cyclohexatriene-fo-2.10_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 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 1 0 1 1 0 1 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 672 A 596 A 884 672 673.3028944657 28 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 -0.0200912149 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;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8638,-.0326,-.3106;1.6257,-.975,-.872;1.3495,1.0325,.3746;3.1325,-.7849,-.7308;1.2379,-1.8025,-1.478;2.6008,1.2121,.7893;3.5419,.036,.5053;3.6422,-1.7605,-.7085;3.4898,-.2762,-1.6481;2.9677,2.069,1.363;3.5447,-.6163,1.4006;4.5771,.3914,.3849;-1.1352,-.2353,-.4042;-1.4966,1.2624,-.4867;-2.9675,-.388,-.387;-1.2896,-.9273,.9693;-.9006,-.8052,-1.3078;-3.0299,1.1199,-.4908;-1.0737,1.8045,.3759;-1.0868,1.7238,-1.3966;-2.8252,-1.0068,.9925;-3.4229,-.9885,-1.1832;-.7995,-1.9105,.9706;-.8345,-.3263,1.7732;-3.4944,1.4636,-1.4253;-3.5476,1.6104,.349;-3.3093,-.4205,1.7902;-3.2113,-2.0342,1.047; 0.000000 1.335566 0.000000 1.356403 2.379144 0.000000 2.426802 1.525256 2.775607 0.000000 2.153007 1.096616 3.388534 2.276749 0.000000 2.403337 2.914412 1.330400 2.565395 4.010755 0.000000 2.800470 2.567261 2.411807 1.539292 3.552829 1.532794 0.000000 3.295946 2.170220 3.772330 1.100958 2.524823 3.487705 2.170451 0.000000 2.956973 2.136654 3.222554 1.108142 2.725739 2.991013 2.176551 1.763391 0.000000 3.412333 4.007746 2.160987 3.543454 5.104188 1.094589 2.280012 4.405833 3.852228 0.000000 3.233576 2.995934 2.930895 2.177401 3.874922 2.146547 1.107788 2.401417 3.068140 2.746866 0.000000 3.801520 3.486692 3.290642 2.171435 4.408398 2.177771 1.101035 2.588474 2.400204 2.522158 1.764388 0.000000 2.011474 2.896335 2.896142 4.315327 3.039863 4.180558 4.772464 5.024165 4.789502 5.026599 5.030285 5.800468 0.000000 2.698102 3.860515 2.982445 5.067534 4.225418 4.291778 5.279672 5.966125 5.346043 4.899176 5.701415 6.197402 1.542945 0.000000 3.848580 4.655962 4.608100 6.122600 4.569110 5.911865 6.584004 6.758364 6.580252 6.657791 6.756954 7.623923 1.838762 2.213036 0.000000 2.660137 3.448511 3.340595 4.739841 3.625470 4.443522 4.948493 5.275621 5.487968 5.220880 4.863482 6.041434 1.545713 2.637733 2.223872 0.000000 2.168989 2.569251 3.357179 4.074206 2.365699 4.552691 4.871443 4.680648 4.435180 5.509824 5.208787 5.856765 1.093783 2.303211 2.300942 2.313346 0.000000 4.064707 5.119445 4.464952 6.454537 5.265817 5.775126 6.734690 7.270541 6.767146 6.348925 7.058124 7.691784 2.331079 1.539916 1.512737 3.058010 2.984539 0.000000 2.756889 4.070630 2.543221 5.061843 4.668129 3.744854 4.944545 6.010423 5.408456 4.168606 5.314143 5.824803 2.184798 1.103069 2.995957 2.803856 3.110591 2.246491 0.000000 2.840633 3.862196 3.090417 4.953742 4.224412 4.317231 5.281193 5.914173 5.000817 4.916693 5.895019 6.085100 2.196660 1.099433 3.002694 3.559067 2.537430 2.227264 1.774403 0.000000 4.031942 4.825811 4.687115 6.205926 4.821354 5.865720 6.470378 6.729683 6.883738 6.569314 6.394906 7.557665 2.324255 3.017079 1.518576 1.537813 3.006036 2.600974 3.369243 4.023205 0.000000 4.477853 5.058223 5.411741 6.574134 4.740476 6.709552 7.239431 7.122950 6.964784 7.528026 7.440526 8.268144 2.531332 3.043444 1.096344 3.031128 2.532019 2.253698 3.968708 3.586009 2.256348 0.000000 2.816854 3.186182 3.692500 4.429654 3.187158 4.620087 4.780510 4.750752 5.284500 5.493808 4.553176 5.877831 2.192933 3.560503 2.976816 1.098658 2.534314 4.036565 3.772328 4.346746 2.218308 3.517243 0.000000 2.704244 3.670210 2.927837 4.713508 4.128481 3.890489 4.570773 5.315637 5.514258 4.512450 4.404542 5.632713 2.199939 2.840698 3.036438 1.102060 3.118693 3.469473 2.559334 3.783419 2.244030 3.984788 1.776273 0.000000 4.740790 5.698107 5.185431 7.032332 5.750167 6.489911 7.434704 7.863796 7.201009 7.063980 7.865129 8.341136 3.081349 2.216443 2.187287 4.038751 3.448068 1.098703 3.036500 2.421746 3.520892 2.465098 4.938371 4.528734 0.000000 4.753480 5.910910 4.931166 7.178277 6.155264 6.177022 7.263948 8.010918 7.554639 6.609671 7.507663 8.215707 3.129512 2.241900 2.207234 3.452999 3.948073 1.101834 2.481657 3.019202 2.790339 3.019573 4.509524 3.624973 1.781209 0.000000 4.688136 5.634610 5.081240 6.927076 5.767815 6.212555 6.985580 7.507425 7.620330 6.766087 6.867804 8.051601 3.094513 3.361822 2.204007 2.238187 3.942988 2.766525 3.456650 4.437631 1.101995 3.029256 3.031696 2.476635 3.731400 2.501649 0.000000 4.738851 5.310538 5.536963 6.705641 5.121037 6.662255 7.084216 7.080062 7.433646 7.424037 6.912255 8.184210 3.106801 4.019966 2.196708 2.219046 3.520649 3.513672 4.444722 4.960555 1.098857 2.472207 2.416270 3.015565 4.292659 3.726045 1.779311 0.000000 C12H16 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;18;21;5;8;9;10;11;12;17;19;20;22;23;24;25;26;27;28/rA:28nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8638,-.0326,-.3106;1.6257,-.975,-.872;1.3495,1.0325,.3746;3.1325,-.7849,-.7308;1.2379,-1.8025,-1.478;2.6008,1.2121,.7893;3.5419,.036,.5053;3.6422,-1.7605,-.7085;3.4898,-.2762,-1.6481;2.9677,2.069,1.363;3.5447,-.6163,1.4006;4.5771,.3914,.3849;-1.1352,-.2353,-.4042;-1.4966,1.2624,-.4867;-2.9675,-.388,-.387;-1.2896,-.9273,.9693;-.9006,-.8052,-1.3078;-3.0299,1.1199,-.4908;-1.0737,1.8045,.3759;-1.0868,1.7238,-1.3966;-2.8252,-1.0068,.9925;-3.4229,-.9885,-1.1832;-.7995,-1.9105,.9706;-.8345,-.3263,1.7732;-3.4944,1.4636,-1.4253;-3.5476,1.6104,.349;-3.3093,-.4205,1.7902;-3.2113,-2.0342,1.047; 2.2235283 0.5027135 0.4772351 -10.30897 -10.30428 -10.28772 -10.28764 -10.28565 -10.28484 -10.28446 -10.28412 -10.28395 -10.28335 -10.28242 -10.27458 -0.96551 -0.93497 -0.85418 -0.83448 -0.82899 -0.79105 -0.71016 -0.70203 -0.68735 -0.67671 -0.60460 -0.59503 -0.56411 -0.55115 -0.54129 -0.52670 -0.51515 -0.50754 -0.49957 -0.48150 -0.45306 -0.44683 -0.44390 -0.43842 -0.43251 -0.42271 -0.39460 -0.38785 -0.38034 -0.32887 -0.28298 -0.27690 -0.00023 0.04474 0.10349 0.12164 0.12943 0.13868 0.14134 0.15594 0.15900 0.16423 0.16633 0.17603 0.17907 0.18563 0.18971 0.20021 0.21059 0.21111 0.22690 0.23569 0.24503 0.24532 0.25558 0.26191 0.26880 0.27090 0.28027 0.28536 0.29912 0.30337 0.31101 0.31335 0.31629 0.32904 0.33104 0.33748 0.35539 0.35930 0.36472 0.37119 0.38198 0.38783 0.39985 0.40399 0.41452 0.42209 0.43662 0.44421 0.44733 0.45502 0.46457 0.47589 0.47768 0.48477 0.48823 0.49004 0.49405 0.49764 0.50208 0.50703 0.51023 0.51316 0.51907 0.52133 0.52471 0.53149 0.53387 0.53709 0.53966 0.54619 0.55378 0.56251 0.56816 0.57325 0.58062 0.59785 0.61244 0.61540 0.62067 0.64183 0.64583 0.66583 0.68219 0.68845 0.69556 0.71236 0.71352 0.72847 0.74261 0.75922 0.77494 0.77950 0.78564 0.79025 0.81598 0.82369 0.82657 0.83918 0.84259 0.85543 0.87334 0.88041 0.89227 0.91045 0.91168 0.92220 0.93549 0.94868 0.96521 0.97133 0.97972 0.98294 0.99574 1.00182 1.01343 1.02035 1.02533 1.03900 1.04642 1.05299 1.06770 1.07764 1.08498 1.09198 1.10537 1.11538 1.12114 1.12784 1.13855 1.13907 1.14240 1.14811 1.15098 1.16215 1.17061 1.18310 1.18784 1.19896 1.20266 1.21564 1.22360 1.23053 1.24122 1.24563 1.24756 1.26408 1.26674 1.27701 1.28309 1.30036 1.31213 1.32097 1.33731 1.34701 1.35362 1.36545 1.36960 1.37907 1.39482 1.39831 1.41180 1.41798 1.42310 1.43348 1.43676 1.45662 1.46379 1.47483 1.47712 1.48530 1.49014 1.49903 1.50190 1.51080 1.51406 1.52170 1.54001 1.54112 1.54986 1.55240 1.55649 1.56252 1.57338 1.58067 1.58403 1.59942 1.60349 1.60862 1.61425 1.63739 1.64841 1.65797 1.67100 1.68333 1.69257 1.70331 1.71970 1.72328 1.74384 1.74905 1.76076 1.78128 1.79537 1.80538 1.81709 1.82914 1.83979 1.84375 1.84908 1.86009 1.88925 1.90158 1.90934 1.92556 1.93353 1.95561 1.95804 1.98641 2.00174 2.02140 2.07224 2.08154 2.11075 2.14562 2.16750 2.22221 2.23013 2.24052 2.26033 2.28757 2.29759 2.33340 2.34935 2.38303 2.40277 2.41504 2.43182 2.44854 2.46404 2.47589 2.49616 2.51413 2.53595 2.54517 2.55772 2.56718 2.57067 2.59057 2.61442 2.62269 2.63416 2.65336 2.67599 2.68599 2.69413 2.70198 2.70665 2.72003 2.73443 2.74709 2.75597 2.76677 2.77753 2.78964 2.80227 2.80585 2.80973 2.82448 2.82773 2.83314 2.84386 2.85417 2.86616 2.87774 2.88383 2.90075 2.90507 2.91386 2.93408 2.94057 2.95091 2.96885 2.97204 2.99228 2.99381 3.00515 3.01316 3.02623 3.03280 3.04831 3.05745 3.09404 3.09775 3.11233 3.11856 3.12989 3.13274 3.14440 3.14947 3.15756 3.16358 3.17447 3.18683 3.20241 3.20730 3.21877 3.22159 3.22376 3.23676 3.24329 3.24698 3.26273 3.26687 3.27165 3.27652 3.29390 3.30154 3.30813 3.31204 3.32353 3.32631 3.33802 3.34069 3.34751 3.36476 3.37678 3.38416 3.38665 3.40201 3.41893 3.42119 3.42611 3.43620 3.45003 3.45992 3.47484 3.48031 3.48127 3.48976 3.50438 3.52438 3.52921 3.53936 3.54871 3.55543 3.55684 3.58325 3.59306 3.59718 3.61078 3.61902 3.62921 3.63779 3.64287 3.65185 3.65450 3.66740 3.67050 3.68136 3.68642 3.69521 3.70282 3.71656 3.72118 3.73865 3.75227 3.76539 3.77365 3.78224 3.78929 3.79752 3.81792 3.82516 3.83159 3.83714 3.84253 3.84896 3.86204 3.86915 3.87174 3.88876 3.89475 3.92055 3.93405 3.94249 3.94651 3.95902 3.97457 3.98676 3.99360 4.00996 4.01993 4.02613 4.02828 4.03685 4.04782 4.05254 4.07098 4.07920 4.09310 4.10286 4.10667 4.11445 4.12082 4.12830 4.14714 4.15686 4.16402 4.17009 4.18416 4.18797 4.20113 4.21237 4.22045 4.22314 4.23554 4.24242 4.25154 4.26750 4.27717 4.27995 4.29697 4.30149 4.31126 4.33303 4.34148 4.34595 4.35050 4.35855 4.36833 4.37624 4.39273 4.39742 4.41055 4.42482 4.43241 4.44287 4.45365 4.46517 4.47490 4.49161 4.50019 4.51157 4.51890 4.52396 4.52812 4.54790 4.56833 4.57771 4.60228 4.60781 4.61476 4.62761 4.64406 4.65079 4.66373 4.67376 4.69783 4.71855 4.72807 4.74944 4.75398 4.76702 4.78044 4.80138 4.80323 4.80887 4.82175 4.83330 4.83687 4.84811 4.86116 4.87311 4.88459 4.91159 4.92078 4.95844 4.95897 4.97611 4.98188 4.98896 5.01570 5.02793 5.04246 5.05146 5.05292 5.05756 5.07849 5.09266 5.10687 5.11222 5.12264 5.14467 5.17449 5.19542 5.20665 5.21180 5.21772 5.24178 5.25528 5.26123 5.28160 5.31084 5.32104 5.33234 5.34047 5.36458 5.36913 5.38323 5.42279 5.43107 5.45423 5.46598 5.47368 5.48087 5.50667 5.52425 5.54599 5.58637 5.59124 5.60027 5.62697 5.64020 5.65533 5.67145 5.68367 5.72711 5.74014 5.74892 5.75884 5.78664 5.80343 5.80789 5.84892 5.86705 5.88480 5.89831 5.98860 6.01487 6.03841 22.57378 22.95183 23.05582 23.22668 23.33753 23.36719 23.40257 23.51226 23.55256 23.57547 23.73311 23.76479 -10.31010 -10.30730 -10.28928 -10.28857 -10.28643 -10.28551 -10.28493 -10.28443 -10.28376 -10.28354 -10.28316 -10.26559 -0.97125 -0.93320 -0.85559 -0.83745 -0.82229 -0.79345 -0.71552 -0.70266 -0.68554 -0.67493 -0.60837 -0.59845 -0.56573 -0.54866 -0.54334 -0.52680 -0.51427 -0.50539 -0.50043 -0.48255 -0.45478 -0.44515 -0.44331 -0.43845 -0.43379 -0.42045 -0.39655 -0.38619 -0.38199 -0.34227 -0.27693 -0.24932 0.00107 0.04583 0.10331 0.12119 0.12884 0.13838 0.13981 0.15435 0.15885 0.16386 0.16682 0.17535 0.17724 0.18486 0.19035 0.20213 0.20900 0.21036 0.22673 0.23518 0.24422 0.24538 0.25528 0.26267 0.26781 0.26990 0.28079 0.28609 0.29853 0.30325 0.30713 0.31372 0.31586 0.32880 0.33269 0.33750 0.35489 0.35872 0.36542 0.37122 0.38253 0.38766 0.39973 0.40418 0.41486 0.42189 0.43631 0.44393 0.44753 0.45463 0.46388 0.47538 0.47864 0.48389 0.48823 0.48922 0.49373 0.49638 0.50119 0.50662 0.50975 0.51305 0.51924 0.51993 0.52470 0.53056 0.53448 0.53665 0.53964 0.54590 0.55314 0.56200 0.56724 0.57331 0.58061 0.59716 0.61127 0.61512 0.62367 0.63953 0.64567 0.66661 0.68409 0.68811 0.69565 0.71176 0.71237 0.72927 0.74286 0.76156 0.77362 0.78015 0.78498 0.79060 0.81595 0.82303 0.82699 0.83983 0.84216 0.85674 0.87313 0.88191 0.89101 0.91028 0.91155 0.92184 0.93551 0.94792 0.96503 0.97033 0.97990 0.98325 0.99589 1.00211 1.01287 1.01975 1.02486 1.03945 1.04637 1.05266 1.06774 1.07568 1.08694 1.09175 1.10572 1.11592 1.12113 1.12742 1.13788 1.13923 1.14242 1.14877 1.15141 1.16218 1.17037 1.18262 1.18921 1.19882 1.20124 1.21556 1.22313 1.22920 1.24023 1.24480 1.25068 1.26466 1.26754 1.27638 1.28335 1.30207 1.31209 1.32330 1.33785 1.34733 1.35400 1.36359 1.37038 1.37883 1.39239 1.39865 1.41175 1.41891 1.42317 1.43301 1.43698 1.45578 1.46425 1.47593 1.47700 1.48504 1.48990 1.49918 1.50203 1.51013 1.51394 1.52333 1.53862 1.54148 1.55041 1.55313 1.55716 1.56322 1.57350 1.58066 1.58384 1.59924 1.60252 1.60806 1.61468 1.63769 1.64872 1.65685 1.66995 1.68391 1.69219 1.70289 1.71819 1.72362 1.74547 1.74859 1.76123 1.78177 1.79496 1.80483 1.81531 1.83330 1.83910 1.84516 1.84719 1.86135 1.88968 1.90181 1.90729 1.92636 1.93315 1.95434 1.95840 1.98463 2.00058 2.02197 2.07392 2.08269 2.11195 2.14714 2.16739 2.22157 2.22793 2.23806 2.25973 2.28804 2.29750 2.33364 2.35052 2.38012 2.40238 2.41316 2.43202 2.44904 2.46369 2.47552 2.49713 2.51493 2.53594 2.54476 2.55867 2.56671 2.57146 2.59015 2.61336 2.62336 2.63434 2.65326 2.67473 2.68557 2.69409 2.70327 2.70811 2.71859 2.73172 2.74498 2.75662 2.76709 2.77803 2.79022 2.79850 2.80479 2.81077 2.82442 2.82876 2.83199 2.84417 2.85722 2.86560 2.87673 2.88358 2.90131 2.90425 2.91340 2.93325 2.94032 2.95205 2.96869 2.97437 2.99243 2.99374 3.00426 3.01258 3.02267 3.03302 3.04805 3.05758 3.09334 3.09654 3.11280 3.11909 3.13135 3.13378 3.14342 3.15006 3.15640 3.16365 3.17629 3.18527 3.19987 3.20719 3.21858 3.22087 3.22273 3.23712 3.24127 3.24661 3.26233 3.26860 3.27110 3.27791 3.29396 3.30238 3.30782 3.31159 3.32450 3.32996 3.33656 3.34086 3.34663 3.36630 3.37687 3.38629 3.39203 3.40050 3.41950 3.42306 3.42546 3.43555 3.44932 3.45906 3.47380 3.48243 3.48319 3.49147 3.50535 3.52336 3.53118 3.53955 3.55102 3.55569 3.56137 3.58394 3.59107 3.59500 3.61075 3.61820 3.62962 3.63752 3.64195 3.64912 3.65506 3.66685 3.67123 3.68496 3.68805 3.69610 3.70349 3.71753 3.72184 3.73979 3.75300 3.76468 3.77425 3.78034 3.78866 3.79766 3.81719 3.82365 3.83293 3.83663 3.84142 3.84821 3.86409 3.86835 3.87280 3.88714 3.89464 3.91995 3.93287 3.94210 3.94761 3.95803 3.97369 3.98633 3.99234 4.00846 4.01903 4.02439 4.02809 4.03694 4.04726 4.05031 4.07151 4.07853 4.09244 4.10239 4.10625 4.11431 4.12117 4.12799 4.14588 4.15740 4.16318 4.16975 4.18315 4.18792 4.20156 4.21273 4.22063 4.22276 4.23580 4.24221 4.25106 4.26711 4.27745 4.27955 4.29649 4.30112 4.30999 4.33347 4.34064 4.34502 4.34984 4.35881 4.36946 4.37569 4.39163 4.39701 4.41091 4.42461 4.43214 4.44193 4.45321 4.46448 4.47438 4.49060 4.49997 4.51206 4.51859 4.52420 4.52920 4.54891 4.56820 4.57715 4.60217 4.60741 4.61450 4.62612 4.64365 4.64989 4.66616 4.67454 4.69717 4.71685 4.72647 4.74915 4.75466 4.76750 4.77973 4.80081 4.80280 4.80859 4.82149 4.83339 4.83644 4.84713 4.86122 4.87366 4.88412 4.91193 4.91988 4.95693 4.95871 4.97592 4.98230 4.98890 5.01504 5.02749 5.04152 5.05199 5.05422 5.05597 5.07616 5.09228 5.10613 5.11180 5.12339 5.14491 5.17368 5.19624 5.20498 5.21087 5.21691 5.23951 5.25663 5.25993 5.28245 5.31009 5.32096 5.33223 5.33965 5.36509 5.36876 5.38286 5.42320 5.43069 5.45507 5.46547 5.47377 5.48115 5.50386 5.52343 5.54615 5.58620 5.59027 5.60072 5.62726 5.63918 5.65475 5.67099 5.68415 5.72654 5.74087 5.74887 5.75924 5.78564 5.80325 5.80772 5.84790 5.86624 5.88419 5.89941 5.98844 6.01611 6.03916 22.57968 22.95194 23.05073 23.22860 23.33740 23.36806 23.40236 23.51253 23.55221 23.57372 23.73252 23.76462 1-A. -1.1155 -1.2656 -0.4962 1.7585 -68.6602 -74.1765 -73.7136 -0.8229 0.8856 1.1978 3.5232 -1.9931 -1.5302 -0.8229 0.8856 1.1978 9.1098 -9.2394 -3.2551 -3.5337 -1.8023 -0.0290 -4.9056 -0.6008 -0.6253 2.5207 -2646.7557 -509.7529 -358.0312 6.8121 12.9634 -0.2976 5.6444 3.8496 -0.5808 -520.9133 -497.5629 -138.1493 11.6271 5.5346 -2.7541 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= 668 668 668 668 668 MxSgAt= 28 MxSgA2= 28. 1 open 1 0 1 -466.474815798226 -466.553695332344 -0.078879534118 -466.638631160782 -0.084935828438 -466.647597505663 -0.008966344880 -466.649521477804 -0.001923972142 -466.650421152723 -0.000899674918 -466.650906947543 -0.000485794821 -466.651057165058 -0.000150217515 -466.651133642723 -0.000076477665 -466.651161134355 -0.000027491632 -466.651170535193 -0.000009400839 -466.651172143249 -0.000001608056 -466.651171077631 0.000001065618 -466.651138076095 0.000033001537 -466.651144633205 -0.000006557110 -466.651144708889 -0.000000075684 -466.651144734777 -0.000000025888 -466.651144757562 -0.000000022784 -466.651144772170 -0.000000014609 -466.651144788080 -0.000000015909 -466.651144793090 -0.000000005010 -466.651144796480 -0.000000003390 -466.651144798052 -0.000000001572 -466.651144798662 -0.000000000611 -466.651144798772 -0.000000000109 -466.651144798792 -0.000000000020 -466.651144799 26 0.5422 4.638271146986e+02 -2.427897764248e+03 8.241367014998e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423556730 LenY= 64423104474 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. 0.5422 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 C C C C H C C H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 -0.14876 0.04325 0.23861 -0.02033 -0.00452 0.00039 0.03012 0.00085 0.00302 0.00685 -0.00340 0.00019 -0.03141 -0.06099 -0.10482 -0.06112 -0.01943 0.01626 0.00040 0.00018 0.01735 0.00385 0.00032 0.00018 -0.00034 -0.00312 -0.00305 -0.00041 -83.61901 24.30977 134.12189 -11.42817 -10.09553 0.21973 16.93168 1.90568 6.74127 15.31022 -7.58769 0.41388 -17.65617 -34.28409 -58.92087 -34.35345 -43.42662 9.14237 0.89986 0.41193 9.75310 8.60280 0.70489 0.40837 -0.75893 -6.97778 -6.80900 -0.91167 -29.83734 8.67433 47.85803 -4.07786 -3.60234 0.07840 6.04164 0.68000 2.40545 5.46307 -2.70748 0.14768 -6.30016 -12.23341 -21.02443 -12.25816 -15.49570 3.26223 0.32109 0.14699 3.48015 3.06969 0.25152 0.14572 -0.27081 -2.48985 -2.42962 -0.32531 -27.89230 8.10887 44.73825 -3.81203 -3.36751 0.07329 5.64780 0.63567 2.24864 5.10694 -2.53098 0.13806 -5.88946 -11.43594 -19.65389 -11.45908 -14.48556 3.04957 0.30016 0.13741 3.25329 2.86958 0.23513 0.13622 -0.25315 -2.32754 -2.27124 -0.30410 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 -0.362354 -0.064081 0.118458 -0.023835 -0.006501 0.115901 0.005695 0.000093 -0.000087 0.013542 -0.001101 0.004114 0.135383 0.001820 -0.451117 -0.005617 -0.002008 0.004158 0.015053 0.002030 0.004838 -0.004689 0.000037 0.000885 0.003047 0.003818 0.003328 0.002998 0.228573 -0.020626 0.120986 0.012982 0.003565 0.002641 0.024528 -0.000763 -0.000044 -0.008639 0.000690 -0.000122 -0.062949 -0.023738 0.242980 0.013247 0.000220 -0.005373 -0.010290 -0.004806 0.001419 0.011002 -0.000695 0.004176 -0.005142 -0.005682 0.002952 -0.000952 0.133781 0.084707 -0.239444 0.010853 0.002936 -0.118542 -0.030223 0.000670 0.000132 -0.004903 0.000411 -0.003992 -0.072434 0.021918 0.208137 -0.007630 0.001788 0.001215 -0.004762 0.002775 -0.006257 -0.006313 0.000658 -0.005062 0.002095 0.001864 -0.006279 -0.002046 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 -0.059602 0.005929 -0.499263 -0.006553 0.009200 -0.028904 -0.049071 -0.000425 -0.000833 0.001284 -0.002635 0.001431 0.050087 -0.011923 0.047063 0.012976 0.000705 0.007610 -0.004252 -0.001753 -0.001129 -0.009664 0.003184 0.003634 0.002468 0.002016 0.000453 0.000015 -0.085928 -0.028993 -0.169930 -0.003034 0.004789 0.065462 -0.009596 -0.000193 -0.000500 0.006456 -0.000079 -0.001067 0.039969 0.011351 0.162462 -0.019173 0.000162 0.001038 0.003469 0.005241 0.004225 -0.009332 -0.001833 -0.004354 0.000104 0.000572 0.000849 0.001002 0.099840 -0.077113 0.033495 -0.001183 0.002889 0.081776 0.015085 0.000915 0.001901 -0.000135 -0.003718 -0.000488 0.007635 0.013936 -0.009518 0.018331 0.003766 -0.000528 -0.002030 0.002708 0.002280 -0.026274 0.002121 -0.003800 0.003811 -0.002315 0.000637 0.005283 0.9859 0.0718 0.151 -0.0847 -0.5638 0.8216 -0.1441 0.8228 0.5498 -0.3799 0.0741 0.3057 -50.973 9.947 41.025 -18.188 3.549 14.639 -17.003 3.318 13.685 1 C 13 0.8246 0.4344 0.3624 -0.5468 0.7765 0.3131 -0.1454 -0.4564 0.8778 -0.0737 -0.0559 0.1296 -9.89 -7.501 17.391 -3.529 -2.677 6.205 -3.299 -2.502 5.801 2 C 13 0.6644 0.5693 0.4843 -0.2406 -0.4506 0.8597 0.7076 -0.6877 -0.1624 -0.4332 -0.2095 0.6426 -58.131 -28.106 86.237 -20.743 -10.029 30.772 -19.39 -9.375 28.766 3 C 13 0.9813 0.1709 0.0881 -0.1199 0.1858 0.9753 -0.1503 0.9676 -0.2028 -0.0252 0.011 0.0142 -3.388 1.476 1.912 -1.209 0.527 0.682 -1.13 0.492 0.638 4 C 13 0.8664 -0.4649 -0.1824 -0.0997 -0.519 0.849 0.4893 0.7173 0.496 -0.0124 6.0E-4 0.0118 -6.641 0.324 6.317 -2.37 0.116 2.254 -2.215 0.108 2.107 5 H 1 -0.237 -0.4335 0.8694 -0.0373 0.8983 0.4378 0.9708 -0.0713 0.229 -0.1772 0.0437 0.1335 -23.773 5.863 17.91 -8.483 2.092 6.391 -7.93 1.956 5.974 6 C 13 0.5605 0.594 -0.5771 0.5446 0.2607 0.7972 -0.624 0.7611 0.1773 -0.0364 -0.0318 0.0683 -4.889 -4.273 9.162 -1.744 -1.525 3.269 -1.631 -1.425 3.056 7 C 13 0.2202 0.8909 -0.3973 0.925 -0.0615 0.3749 -0.3096 0.4501 0.8376 -0.0013 0.0 0.0012 -0.681 0.023 0.658 -0.243 0.008 0.235 -0.227 0.008 0.219 8 H 1 0.1599 0.7403 -0.653 0.917 0.1334 0.3759 -0.3654 0.6589 0.6575 -0.0019 -4.0E-4 0.0023 -1.015 -0.22 1.235 -0.362 -0.079 0.441 -0.338 -0.074 0.412 9 H 1 -0.1232 0.9641 0.2353 -0.277 -0.2611 0.9247 0.9529 0.0488 0.2992 -0.0088 -0.0068 0.0156 -4.715 -3.628 8.342 -1.682 -1.294 2.977 -1.573 -1.21 2.783 10 H 1 0.5412 0.6608 0.5201 0.7798 -0.163 -0.6044 -0.3146 0.7327 -0.6035 -0.0044 -5.0E-4 0.0049 -2.345 -0.261 2.606 -0.837 -0.093 0.93 -0.782 -0.087 0.869 11 H 1 0.114 0.0795 0.9903 -0.3016 0.9525 -0.0417 0.9466 0.2939 -0.1326 -0.0042 -6.0E-4 0.0047 -2.216 -0.296 2.512 -0.791 -0.105 0.896 -0.739 -0.099 0.838 12 H 1 -0.2354 0.2682 0.9342 -0.1645 0.9363 -0.3102 0.9579 0.2267 0.1763 -0.0803 -0.0743 0.1546 -10.777 -9.968 20.745 -3.846 -3.557 7.402 -3.595 -3.325 6.92 13 C 13 0.3872 0.8728 -0.2973 0.8653 -0.4553 -0.2098 0.3184 0.176 0.9315 -0.0338 0.0053 0.0284 -4.532 0.717 3.815 -1.617 0.256 1.361 -1.512 0.239 1.273 14 C 13 0.9719 -0.0652 -0.2264 0.1197 -0.6911 0.7128 0.2029 0.7198 0.6638 -0.4921 0.2446 0.2475 -66.037 32.829 33.208 -23.564 11.714 11.849 -22.027 10.951 11.077 15 C 13 0.6067 -0.4133 0.679 0.7896 0.2142 -0.5751 0.0922 0.885 0.4563 -0.0359 0.0119 0.0241 -4.82 1.592 3.227 -1.72 0.568 1.152 -1.608 0.531 1.077 16 C 13 -0.4088 0.7263 -0.5526 0.9089 0.2692 -0.3185 0.0826 0.6324 0.7702 -0.003 -0.0019 0.0049 -1.623 -0.99 2.613 -0.579 -0.353 0.933 -0.541 -0.33 0.872 17 H 1 -0.4853 0.8699 0.0885 -0.0366 -0.1213 0.9919 0.8736 0.4781 0.0907 -0.0097 0.0012 0.0084 -1.298 0.167 1.131 -0.463 0.059 0.404 -0.433 0.056 0.377 18 C 13 0.1249 0.9646 0.2322 -0.2078 -0.2034 0.9568 0.9702 -0.1678 0.175 -0.0113 -0.0051 0.0164 -6.045 -2.713 8.758 -2.157 -0.968 3.125 -2.016 -0.905 2.921 19 H 1 0.402 0.8067 -0.4331 0.6292 -0.5871 -0.5094 0.6652 0.0677 0.7436 -0.0071 -6.0E-4 0.0077 -3.806 -0.308 4.114 -1.358 -0.11 1.468 -1.27 -0.103 1.372 20 H 1 -0.3151 -0.2505 0.9154 -0.0061 0.9651 0.262 0.9491 -0.077 0.3056 -0.0083 0.002 0.0063 -1.118 0.274 0.844 -0.399 0.098 0.301 -0.373 0.092 0.282 21 C 13 0.4397 0.5399 0.7178 0.8951 -0.1974 -0.3998 -0.0742 0.8182 -0.5701 -0.0318 0.0016 0.0302 -16.964 0.859 16.105 -6.053 0.307 5.747 -5.658 0.287 5.372 22 H 1 -0.5932 0.669 -0.4479 -0.3331 0.3025 0.8931 0.7329 0.6789 0.0434 -0.0049 0.0021 0.0029 -2.635 1.099 1.535 -0.94 0.392 0.548 -0.879 0.367 0.512 23 H 1 0.3887 0.1714 0.9053 0.7389 -0.645 -0.1952 0.5504 0.7447 -0.3774 -0.0077 -0.0011 0.0088 -4.082 -0.607 4.689 -1.457 -0.216 1.673 -1.362 -0.202 1.564 24 H 1 -0.2131 0.9057 -0.3664 0.7215 -0.107 -0.6841 0.6588 0.4101 0.6307 -0.0073 0.0026 0.0047 -3.876 1.378 2.498 -1.383 0.492 0.891 -1.293 0.46 0.833 25 H 1 -0.1945 0.944 0.2665 -0.0015 -0.272 0.9623 0.9809 0.1868 0.0543 -0.0068 0.0025 0.0042 -3.602 1.343 2.259 -1.285 0.479 0.806 -1.202 0.448 0.753 26 H 1 -0.0838 -0.0638 0.9944 -0.5607 0.828 0.0058 0.8237 0.5571 0.1052 -0.0064 0.0026 0.0037 -3.41 1.414 1.997 -1.217 0.504 0.713 -1.138 0.471 0.666 27 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 C C C C H C C H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 -0.14876 0.04325 0.23861 -0.02033 -0.00452 0.00039 0.03012 0.00085 0.00302 0.00685 -0.00340 0.00019 -0.03141 -0.06099 -0.10482 -0.06112 -0.01943 0.01626 0.00040 0.00018 0.01735 0.00385 0.00032 0.00018 -0.00034 -0.00312 -0.00305 -0.00041 -83.61901 24.30977 134.12189 -11.42817 -10.09553 0.21973 16.93168 1.90568 6.74127 15.31022 -7.58769 0.41388 -17.65617 -34.28409 -58.92087 -34.35345 -43.42662 9.14237 0.89986 0.41193 9.75310 8.60280 0.70489 0.40837 -0.75893 -6.97778 -6.80900 -0.91167 -29.83734 8.67433 47.85803 -4.07786 -3.60234 0.07840 6.04164 0.68000 2.40545 5.46307 -2.70748 0.14768 -6.30016 -12.23341 -21.02443 -12.25816 -15.49570 3.26223 0.32109 0.14699 3.48015 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3.29396 3.30238 3.30782 3.31159 3.32450 3.32996 3.33656 3.34086 3.34663 3.36630 3.37687 3.38629 3.39203 3.40050 3.41950 3.42306 3.42546 3.43555 3.44932 3.45906 3.47380 3.48243 3.48319 3.49147 3.50535 3.52336 3.53118 3.53955 3.55102 3.55569 3.56137 3.58394 3.59107 3.59500 3.61075 3.61820 3.62962 3.63752 3.64195 3.64912 3.65506 3.66685 3.67123 3.68496 3.68805 3.69610 3.70349 3.71753 3.72184 3.73979 3.75300 3.76468 3.77425 3.78034 3.78866 3.79766 3.81719 3.82365 3.83293 3.83663 3.84142 3.84821 3.86409 3.86835 3.87280 3.88714 3.89464 3.91995 3.93287 3.94210 3.94761 3.95803 3.97369 3.98633 3.99234 4.00846 4.01903 4.02439 4.02809 4.03694 4.04726 4.05031 4.07151 4.07853 4.09244 4.10239 4.10625 4.11431 4.12117 4.12799 4.14588 4.15740 4.16318 4.16975 4.18315 4.18792 4.20156 4.21273 4.22063 4.22276 4.23580 4.24221 4.25106 4.26711 4.27745 4.27955 4.29649 4.30112 4.30999 4.33347 4.34064 4.34502 4.34984 4.35881 4.36946 4.37569 4.39163 4.39701 4.41091 4.42461 4.43214 4.44193 4.45321 4.46448 4.47438 4.49060 4.49997 4.51206 4.51859 4.52420 4.52920 4.54891 4.56820 4.57715 4.60217 4.60741 4.61450 4.62612 4.64365 4.64989 4.66616 4.67454 4.69717 4.71685 4.72647 4.74915 4.75466 4.76750 4.77973 4.80081 4.80280 4.80859 4.82149 4.83339 4.83644 4.84713 4.86122 4.87366 4.88412 4.91193 4.91988 4.95693 4.95871 4.97592 4.98230 4.98890 5.01504 5.02749 5.04152 5.05199 5.05422 5.05597 5.07616 5.09228 5.10613 5.11180 5.12339 5.14491 5.17368 5.19624 5.20498 5.21087 5.21691 5.23951 5.25663 5.25993 5.28245 5.31009 5.32096 5.33223 5.33965 5.36509 5.36876 5.38286 5.42320 5.43069 5.45507 5.46547 5.47377 5.48115 5.50386 5.52343 5.54615 5.58620 5.59027 5.60072 5.62726 5.63918 5.65475 5.67099 5.68415 5.72654 5.74087 5.74887 5.75924 5.78564 5.80325 5.80772 5.84790 5.86624 5.88419 5.89941 5.98844 6.01611 6.03916 22.57968 22.95194 23.05073 23.22860 23.33740 23.36806 23.40236 23.51253 23.55221 23.57372 23.73252 23.76462 1-A. -1.1155 -1.2656 -0.4962 1.7585 -68.6602 -74.1765 -73.7136 -0.8229 0.8856 1.1978 3.5232 -1.9931 -1.5302 -0.8229 0.8856 1.1978 9.1098 -9.2394 -3.2551 -3.5337 -1.8023 -0.0290 -4.9056 -0.6008 -0.6253 2.5207 -2646.7557 -509.7529 -358.0312 6.8121 12.9634 -0.2976 5.6444 3.8496 -0.5808 -520.9133 -497.5629 -138.1493 11.6271 5.5346 -2.7541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-MOLSCI-D140-105 FOO 21-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-466.6511448 S2=0.542211 S2-1=0. S2A=0.112775 RMSD=7.893e-09 Dipole=-0.4388548,-0.4979184,-0.1952188 Quadrupole=2.6194432,-1.4817903,-1.1376529,-0.611839,0.6584319,0.8905609 PG=C01 [X(C12H16)] 0 0.86384 -0.032581 -0.310643 0 1.625739 -0.97499 -0.871992 0 1.349502 1.032504 0.374598 0 3.132504 -0.78492 -0.730784 0 1.237865 -1.802529 -1.478045 0 2.600807 1.21207 0.789275 0 3.54194 0.036032 0.505266 0 3.642174 -1.760546 -0.708455 0 3.489757 -0.276192 -1.648142 0 2.967693 2.068988 1.363044 0 3.544684 -0.616332 1.400591 0 4.577071 0.391395 0.38485 0 -1.135203 -0.235315 -0.404194 0 -1.496603 1.262439 -0.486676 0 -2.967534 -0.387999 -0.38695 0 -1.28965 -0.927278 0.969328 0 -0.900584 -0.805241 -1.307798 0 -3.0299 1.119877 -0.490848 0 -1.073705 1.804539 0.375905 0 -1.086812 1.723787 -1.396611 0 -2.825229 -1.006826 0.992497 0 -3.422884 -0.988533 -1.183182 0 -0.799457 -1.910517 0.970553 0 -0.834477 -0.326317 1.773193 0 -3.494369 1.4636 -1.425338 0 -3.547613 1.610439 0.349009 0 -3.309264 -0.420452 1.790161 0 -3.21135 -2.034166 1.047