Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 38 38 506 (5D, 7F) def2TZVPP 66 C1[X(C9H14O)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.485,.5208,-.235;-3.3766,.8016,-.3683;-3.4751,-.6215,.1351;-2.0148,-.6663,.5927;-1.3021,1.4984,.2132;-1.3716,.4099,-1.3182;-3.7032,1.0429,-1.3862;-3.6369,1.5861,.3522;-4.2312,-.8049,.9138;-3.6601,-1.3292,-.6872;-1.9022,-.4416,1.6644;-1.4739,-1.6044,.398;.4372,.2246,-.11;1.247,1.2304,.2997;.9016,-1.0363,-.3903;.8878,2.1241,.8199;2.2898,-1.2786,.1329;.4238,-1.7165,-1.1018;2.7344,-2.1979,-.2711;2.2951,-1.349,1.2397;2.7384,1.063,.123;3.1493,1.772,-.616;3.2117,1.3109,1.0987;3.1254,-.2159,-.2998; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_786_C-TS-cyclohexadiene-O-2-fo_tight_redo_stableSP/Gau-106410.inp" -scrdir="/fast/scratch/foo/job_786_C-TS-cyclohexadiene-O-2-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 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 12 1 1 1 12 1 1 16 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 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 0 1 1 1 0 1 1 0 -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 570 A 506 A 748 570 518.2776247675 24 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 -0.0145730317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.485,.5208,-.235;-3.3766,.8016,-.3683;-3.4751,-.6215,.1351;-2.0148,-.6663,.5927;-1.3021,1.4984,.2132;-1.3716,.4099,-1.3182;-3.7032,1.0429,-1.3862;-3.6369,1.5861,.3522;-4.2312,-.8049,.9138;-3.6601,-1.3292,-.6872;-1.9022,-.4416,1.6644;-1.4739,-1.6045,.398;.4372,.2246,-.11;1.2471,1.2304,.2997;.9016,-1.0363,-.3903;.8878,2.1241,.8199;2.2898,-1.2786,.1329;.4238,-1.7165,-1.1018;2.7344,-2.1979,-.2711;2.2951,-1.349,1.2397;2.7384,1.063,.123;3.1493,1.7721,-.616;3.2117,1.3109,1.0987;3.1254,-.2159,-.2998; 0.000000 1.916974 0.000000 2.324264 1.512657 0.000000 1.541045 2.220911 1.530973 0.000000 1.090922 2.264331 3.036758 2.310341 0.000000 1.094742 2.252887 2.756848 2.285475 1.880119 0.000000 2.553120 1.095954 2.266347 3.112539 2.920797 2.416889 0.000000 2.471967 1.096523 2.224148 2.786084 2.340600 3.050423 1.822537 0.000000 3.258709 2.226004 1.100865 2.243856 3.791572 3.825581 2.997231 2.527007 0.000000 2.890975 2.173045 1.100497 2.187337 3.790234 2.942706 2.473261 3.095112 1.778840 0.000000 2.169778 2.801962 2.201184 1.100770 2.495920 3.146830 3.841021 2.973657 2.473798 3.067211 0.000000 2.217492 3.161675 2.245001 1.100311 3.113080 2.648283 3.893744 3.854911 2.916866 2.456130 1.771878 0.000000 1.948857 3.865803 4.010208 2.701784 2.179932 2.183125 4.409210 4.320374 4.888989 4.419822 3.010822 2.693643 0.000000 2.872855 4.691250 5.074930 3.784532 2.564632 3.185616 5.232801 4.897167 5.876313 5.621815 3.817820 3.930581 1.354722 0.000000 2.853761 4.656238 4.427539 3.099749 3.412443 2.849532 5.149588 5.293949 5.300932 4.580651 3.526579 2.566546 1.372578 2.394383 0.000000 3.051788 4.620111 5.200159 4.032687 2.356908 3.551745 5.207017 4.580477 5.898476 5.905854 3.883275 4.433691 2.162380 1.094762 3.384197 0.000000 4.197786 6.056847 5.802167 4.372129 4.540826 4.285156 6.603951 6.586325 6.584629 6.006293 4.540763 3.787043 2.397999 2.722075 1.503198 3.743730 0.000000 3.065918 4.617501 4.234373 3.149749 3.878555 2.791411 4.972599 5.432343 5.153901 4.123072 3.832410 2.421371 2.179810 3.365371 1.094128 4.319519 2.279948 0.000000 5.019480 6.808071 6.419282 5.064242 5.494547 4.975594 7.293022 7.436419 7.201644 6.466565 5.322452 4.302246 3.342371 3.780347 2.173202 4.824939 1.098246 2.502118 0.000000 4.467629 6.275234 5.919855 4.411360 4.701187 4.804334 6.971084 6.677687 6.557084 6.259175 4.315257 3.870307 2.783816 2.938587 2.167182 3.770860 1.108971 3.019800 1.787686 0.000000 4.273103 6.140283 6.437828 5.079801 4.064903 4.404141 6.616102 6.400865 7.258851 6.878951 5.116192 4.993502 2.460293 1.511111 2.836328 2.244214 2.384213 3.818842 3.284706 2.694716 0.000000 4.815312 6.602274 7.083459 5.837307 4.536206 4.773604 6.934076 6.857429 7.965752 7.482644 5.968093 5.814030 3.163257 2.179544 3.604144 2.701910 3.256666 4.453568 4.006488 3.730176 1.103472 0.000000 4.945930 6.768850 7.026837 5.610883 4.603672 5.259347 7.352758 6.894698 7.740071 7.575041 5.435417 5.562899 3.215467 2.122500 3.614354 2.477864 2.913453 4.666923 3.796888 2.816990 1.112416 1.776754 0.000000 4.669303 6.581462 6.627218 5.236516 4.775420 4.653190 7.028118 7.028600 7.479296 6.887088 5.402410 4.854758 2.730669 2.445270 2.372053 3.425859 1.419424 3.192742 2.020429 2.084056 1.401528 2.013100 2.072358 0.000000 C9H14O 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 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.485,.5208,-.235;-3.3766,.8016,-.3683;-3.4751,-.6215,.1351;-2.0148,-.6663,.5927;-1.3021,1.4984,.2132;-1.3716,.4099,-1.3182;-3.7032,1.0429,-1.3862;-3.6369,1.5861,.3522;-4.2312,-.8049,.9138;-3.6601,-1.3292,-.6872;-1.9022,-.4416,1.6644;-1.4739,-1.6045,.398;.4372,.2246,-.11;1.2471,1.2304,.2997;.9016,-1.0363,-.3903;.8878,2.1241,.8199;2.2898,-1.2786,.1329;.4238,-1.7165,-1.1018;2.7344,-2.1979,-.2711;2.2951,-1.349,1.2397;2.7384,1.063,.123;3.1493,1.7721,-.616;3.2117,1.3109,1.0987;3.1254,-.2159,-.2998; 3.5657631 0.6137515 0.5520144 -19.24769 -10.33160 -10.33013 -10.30902 -10.29785 -10.29354 -10.28906 -10.28314 -10.27932 -10.27910 -1.13702 -0.93383 -0.89612 -0.85231 -0.78347 -0.75162 -0.72065 -0.71548 -0.64996 -0.59535 -0.58016 -0.57610 -0.55832 -0.54545 -0.54181 -0.50269 -0.49259 -0.47807 -0.47618 -0.46390 -0.44846 -0.42033 -0.41090 -0.40809 -0.36757 -0.34523 -0.33330 -0.24535 -0.00587 0.10511 0.12009 0.12918 0.13159 0.13415 0.15014 0.15867 0.16920 0.17878 0.18422 0.18726 0.19685 0.19845 0.20672 0.21500 0.22031 0.24101 0.24596 0.25303 0.26596 0.27180 0.27927 0.28127 0.28567 0.29461 0.30792 0.31628 0.32094 0.34424 0.34524 0.35135 0.36920 0.38785 0.39768 0.40360 0.41279 0.42241 0.43459 0.43817 0.44052 0.44673 0.46268 0.46959 0.47428 0.47959 0.48581 0.49151 0.49797 0.49924 0.50969 0.51431 0.51594 0.52234 0.52541 0.53143 0.53288 0.54163 0.54977 0.55692 0.56176 0.57572 0.57781 0.58854 0.60367 0.61875 0.62860 0.63943 0.66125 0.67241 0.68399 0.70649 0.71790 0.72519 0.72936 0.73658 0.76170 0.78109 0.78918 0.80566 0.82081 0.83946 0.86378 0.87062 0.87517 0.87770 0.89698 0.91986 0.92811 0.94683 0.95636 0.97363 0.97605 0.97686 0.98950 0.99485 1.00797 1.01673 1.02518 1.04027 1.05097 1.05733 1.05877 1.07315 1.08955 1.09851 1.11199 1.12023 1.13060 1.13291 1.14639 1.14737 1.16422 1.17181 1.17669 1.18579 1.20654 1.21636 1.23302 1.23721 1.24439 1.25758 1.27249 1.27753 1.28428 1.29853 1.30237 1.31376 1.31851 1.33656 1.35043 1.35900 1.36275 1.38479 1.38800 1.40868 1.41616 1.42760 1.42977 1.43897 1.46218 1.47661 1.48079 1.49652 1.50910 1.51231 1.51608 1.52597 1.52890 1.53514 1.54232 1.54822 1.55217 1.56546 1.58041 1.60299 1.60965 1.62750 1.63795 1.65833 1.67325 1.69090 1.69825 1.70782 1.71316 1.72449 1.74174 1.76134 1.76931 1.77943 1.80050 1.82524 1.83913 1.84709 1.86267 1.88636 1.91035 1.94336 1.95699 1.97616 1.98563 2.02575 2.06430 2.08617 2.10908 2.11605 2.15987 2.19520 2.20242 2.21108 2.23138 2.27243 2.30003 2.32443 2.35206 2.38753 2.41799 2.42476 2.44759 2.47223 2.48524 2.50844 2.53400 2.55340 2.56593 2.59040 2.60592 2.62709 2.64200 2.64825 2.65826 2.66822 2.67496 2.70792 2.71030 2.72819 2.74684 2.75699 2.76902 2.77817 2.79670 2.81099 2.81614 2.82194 2.84012 2.84436 2.86084 2.87198 2.88360 2.89955 2.92168 2.92908 2.94597 2.95671 2.96485 2.97309 2.99020 2.99672 3.00847 3.03320 3.03822 3.05108 3.05903 3.08688 3.09079 3.10746 3.11759 3.12639 3.13213 3.14130 3.14958 3.15226 3.17103 3.17850 3.18634 3.20027 3.20289 3.22186 3.23443 3.23724 3.25898 3.26464 3.27968 3.28129 3.29250 3.30152 3.31145 3.31494 3.33360 3.34048 3.35502 3.36450 3.37158 3.38766 3.40508 3.41527 3.42549 3.43971 3.44942 3.46410 3.47323 3.49643 3.50669 3.51063 3.52269 3.53595 3.54801 3.55515 3.55669 3.56533 3.59009 3.59276 3.60542 3.61041 3.63597 3.64353 3.65797 3.66947 3.68473 3.69210 3.70193 3.71649 3.72197 3.72744 3.73935 3.75013 3.77714 3.78516 3.78912 3.79356 3.81018 3.83011 3.83322 3.85683 3.87192 3.87871 3.88504 3.90646 3.90932 3.92130 3.92786 3.94796 3.96421 3.96986 3.98132 4.00681 4.01181 4.01954 4.02717 4.03388 4.05285 4.05867 4.06315 4.07193 4.09865 4.10483 4.11837 4.12586 4.12901 4.14529 4.15122 4.16199 4.17295 4.19537 4.20797 4.21652 4.21911 4.23321 4.23789 4.25101 4.26388 4.27164 4.28377 4.28820 4.30544 4.31333 4.33717 4.34914 4.35572 4.36161 4.37992 4.39581 4.40829 4.41651 4.44021 4.46340 4.47408 4.49016 4.49551 4.52068 4.52682 4.53833 4.55643 4.56929 4.57047 4.59784 4.63561 4.66571 4.67423 4.68075 4.69679 4.70931 4.72441 4.75516 4.77135 4.77506 4.79765 4.81031 4.81499 4.83844 4.85505 4.85956 4.88818 4.89190 4.90674 4.92163 4.94450 4.95844 4.97662 4.98084 5.00280 5.00868 5.03084 5.04675 5.07107 5.08366 5.11971 5.13197 5.14229 5.16310 5.17013 5.19325 5.21592 5.24163 5.26593 5.27253 5.29668 5.32412 5.35749 5.37194 5.38664 5.40884 5.42620 5.45523 5.45638 5.47009 5.48360 5.50932 5.53158 5.54272 5.56231 5.57160 5.60117 5.61355 5.64885 5.65889 5.68474 5.71944 5.72316 5.73446 5.76991 5.78086 5.78381 5.79749 5.83361 5.88249 5.94450 5.95196 6.04553 6.17135 6.20619 6.44830 6.52140 6.84059 6.96014 7.16238 7.40505 7.51792 22.64651 23.18315 23.26119 23.28408 23.42939 23.45728 23.52908 23.57269 23.88009 44.44658 -19.24878 -10.33097 -10.32943 -10.31096 -10.29081 -10.28815 -10.28584 -10.28516 -10.28394 -10.28358 -1.13949 -0.92842 -0.89740 -0.85846 -0.78043 -0.74302 -0.72960 -0.71420 -0.64513 -0.59991 -0.57745 -0.57195 -0.55987 -0.54827 -0.53846 -0.50111 -0.49576 -0.47945 -0.47288 -0.46071 -0.44844 -0.41709 -0.41086 -0.40637 -0.36266 -0.35052 -0.33411 -0.25566 0.00431 0.10581 0.11394 0.12709 0.13229 0.13550 0.15167 0.15983 0.16994 0.17722 0.18380 0.18905 0.19580 0.20249 0.20828 0.21637 0.22120 0.23969 0.24632 0.25486 0.26582 0.27149 0.27710 0.28134 0.29033 0.29582 0.30928 0.31468 0.32202 0.34376 0.34867 0.35234 0.36859 0.38886 0.39820 0.40153 0.41210 0.42135 0.43268 0.43798 0.44019 0.44687 0.46283 0.46792 0.47218 0.48095 0.48458 0.49165 0.49814 0.49967 0.51112 0.51494 0.51716 0.52269 0.52546 0.53210 0.53484 0.54406 0.54767 0.55804 0.56340 0.57502 0.57737 0.58878 0.60594 0.61954 0.62811 0.64017 0.66170 0.67392 0.68439 0.70728 0.71750 0.72585 0.73062 0.73766 0.76286 0.78195 0.78957 0.80540 0.82128 0.84107 0.86228 0.87050 0.87469 0.87725 0.89725 0.91964 0.92888 0.94696 0.95781 0.97385 0.97690 0.97953 0.98851 0.99401 1.00775 1.01825 1.02686 1.04134 1.05105 1.05729 1.05937 1.07322 1.08865 1.09569 1.11265 1.11932 1.13095 1.13316 1.14402 1.14778 1.16439 1.17313 1.17663 1.18663 1.20721 1.21548 1.23320 1.23732 1.24416 1.25856 1.27169 1.27727 1.28240 1.29987 1.30524 1.31436 1.31972 1.33708 1.35250 1.35893 1.36335 1.38369 1.38721 1.40787 1.41832 1.42676 1.42926 1.44029 1.46202 1.47445 1.47915 1.49621 1.50802 1.51188 1.51605 1.52556 1.52877 1.53459 1.54253 1.54892 1.55435 1.56564 1.58128 1.60397 1.61001 1.62786 1.64117 1.65519 1.67700 1.68762 1.69775 1.70857 1.71262 1.72519 1.73813 1.76188 1.76836 1.78115 1.80057 1.82258 1.84043 1.84795 1.86265 1.88716 1.91112 1.94310 1.95689 1.97199 1.98702 2.02475 2.06212 2.08280 2.10880 2.11439 2.15997 2.19410 2.20333 2.21125 2.23233 2.27278 2.30120 2.32405 2.35258 2.38728 2.41797 2.42289 2.44888 2.47629 2.48352 2.50780 2.53857 2.55205 2.56632 2.58985 2.60709 2.62701 2.64429 2.64841 2.65703 2.66868 2.67448 2.70809 2.71306 2.72938 2.74630 2.75788 2.76903 2.77692 2.79513 2.80917 2.81402 2.82094 2.83993 2.84472 2.86138 2.87144 2.88524 2.90302 2.92104 2.92848 2.94457 2.95702 2.96470 2.97252 2.98939 2.99809 3.00929 3.03353 3.04006 3.05085 3.06024 3.08664 3.08917 3.11003 3.11558 3.12877 3.13131 3.14054 3.14821 3.15343 3.17121 3.18111 3.18816 3.20079 3.20260 3.22606 3.23199 3.23784 3.25605 3.26255 3.28043 3.28139 3.28987 3.30415 3.31195 3.31646 3.33598 3.34373 3.35498 3.36179 3.37276 3.38822 3.40363 3.41788 3.42273 3.44247 3.44926 3.46523 3.47415 3.49926 3.50712 3.51024 3.52164 3.53963 3.54761 3.55643 3.55810 3.56587 3.58914 3.59743 3.60844 3.61051 3.63948 3.64309 3.65793 3.67008 3.68404 3.69330 3.70265 3.71588 3.72384 3.72685 3.74048 3.75422 3.77744 3.78837 3.79039 3.79462 3.80853 3.82882 3.83252 3.85673 3.87253 3.87980 3.88520 3.90769 3.91026 3.92055 3.92920 3.94846 3.96480 3.97051 3.98233 4.00670 4.01136 4.02070 4.02850 4.03403 4.05470 4.05936 4.06192 4.07412 4.10104 4.10587 4.11888 4.12575 4.12935 4.14704 4.15187 4.16173 4.17454 4.19589 4.20716 4.21708 4.22036 4.23207 4.23958 4.25163 4.26417 4.27116 4.28335 4.28798 4.30603 4.31542 4.33746 4.34794 4.35704 4.36222 4.38107 4.39621 4.40797 4.41734 4.44138 4.46427 4.47493 4.49167 4.49614 4.51970 4.52575 4.54190 4.55635 4.57115 4.57239 4.59999 4.63636 4.66921 4.67577 4.68131 4.69747 4.70869 4.72516 4.75384 4.76979 4.77421 4.79962 4.81072 4.81395 4.84255 4.85275 4.85839 4.88997 4.89200 4.90521 4.91909 4.94451 4.96239 4.97822 4.98095 5.00168 5.00768 5.03287 5.04606 5.07319 5.08570 5.11772 5.13222 5.13971 5.16408 5.17229 5.19767 5.21812 5.24158 5.26640 5.27340 5.29639 5.32569 5.35715 5.37174 5.38530 5.41059 5.42526 5.45445 5.45833 5.47167 5.48189 5.50816 5.53323 5.54050 5.56365 5.57325 5.59989 5.61623 5.64715 5.65950 5.68538 5.72140 5.72197 5.73613 5.76987 5.77988 5.78518 5.79962 5.83519 5.88309 5.94525 5.95304 6.04388 6.17019 6.20516 6.44672 6.52038 6.83803 6.95713 7.15993 7.40325 7.51610 22.65104 23.17624 23.26104 23.28809 23.42885 23.45715 23.53069 23.57619 23.87941 44.44556 1-A. -1.8279 0.2738 0.6020 1.9438 -66.7172 -58.4560 -61.9029 0.8533 2.5052 1.7033 -4.3585 3.9027 0.4558 0.8533 2.5052 1.7033 -9.8339 -1.4418 -1.3687 12.5913 4.8518 8.3381 -0.4188 -0.3935 -0.7104 -1.1210 -2373.0256 -412.3760 -152.4610 23.5756 11.5290 -9.3974 12.7614 1.9057 -0.4860 -417.3935 -386.5153 -93.8229 1.0564 -4.6419 -0.4447 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= 567 567 567 567 567 MxSgAt= 24 MxSgA2= 24. 1 open 1 0 1 -426.230527255391 -426.304950532412 -0.074423277021 -426.358278315214 -0.053327782802 -426.397189840335 -0.038911525121 -426.399596892472 -0.002407052137 -426.400585590769 -0.000988698298 -426.400821963695 -0.000236372925 -426.400900173067 -0.000078209372 -426.400943076537 -0.000042903470 -426.400962031474 -0.000018954937 -426.400971473480 -0.000009442006 -426.400949306721 0.000022166759 -426.400952170577 -0.000002863856 -426.400952400849 -0.000000230271 -426.400952499301 -0.000000098452 -426.400952669041 -0.000000169741 -426.400952759631 -0.000000090589 -426.400952789337 -0.000000029706 -426.400952793049 -0.000000003712 -426.400952794997 -0.000000001948 -426.400952795505 -0.000000000508 -426.400952795597 -0.000000000092 -426.400952795610 -0.000000000013 -426.400952796 23 0.6721 4.239764574636e+02 -2.027986931180e+03 6.593464691855e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423817578 LenY= 64423492108 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. 0.6721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H H H H H H H C C C H C H H H C H H O 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 13 1 1 1 13 1 1 17 0.04404 0.16012 -0.01899 0.06005 0.02145 0.01832 -0.00482 -0.00546 0.00325 0.00050 -0.00082 0.00034 0.25255 -0.03087 -0.04217 0.00882 0.02260 0.01043 -0.00009 -0.00517 0.02527 -0.00799 -0.01215 -0.02095 24.75697 90.00381 -10.67314 33.75192 47.94796 40.94784 -10.77547 -12.19492 7.25819 1.11406 -1.83128 0.76438 141.95807 -17.35108 -23.70492 19.71247 12.70346 23.30352 -0.21110 -11.54803 14.20304 -17.86237 -27.15758 6.34966 8.83390 32.11560 -3.80844 12.04352 17.10903 14.61121 -3.84496 -4.35145 2.58990 0.39752 -0.65345 0.27275 50.65417 -6.19130 -8.45851 7.03390 4.53291 8.31528 -0.07533 -4.12062 5.06800 -6.37374 -9.69050 2.26572 8.25804 30.02204 -3.56018 11.25843 15.99372 13.65873 -3.59431 -4.06779 2.42107 0.37161 -0.61085 0.25497 47.35212 -5.78770 -7.90711 6.57537 4.23742 7.77322 -0.07042 -3.85201 4.73762 -5.95825 -9.05880 2.11802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.156942 0.568725 -0.002601 -0.005947 0.002117 0.004888 0.002105 0.000158 -0.002798 -0.003797 -0.002813 -0.009539 0.302720 0.214376 0.056965 0.022504 0.023253 0.010449 -0.004593 -0.000770 0.024551 -0.001857 -0.002318 -0.155468 0.071568 -0.284342 0.005072 -0.003240 -0.005657 0.000165 -0.032051 0.001796 0.003175 0.008215 -0.001818 0.008083 -0.274240 0.142928 0.226452 -0.013372 -0.013479 0.008718 0.001137 -0.000024 -0.007752 -0.000988 0.001162 0.064837 0.085374 -0.284384 -0.002472 0.009187 0.003540 -0.005054 0.029946 -0.001954 -0.000377 -0.004418 0.004631 0.001457 -0.028479 -0.357304 -0.283418 -0.009132 -0.009774 -0.019167 0.003456 0.000794 -0.016799 0.002844 0.001156 0.090630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.068275 0.048255 0.007703 -0.007313 0.000023 0.001966 -0.001696 -0.008054 0.002572 0.002202 -0.000784 -0.001424 -0.111465 0.079994 -0.183698 0.022363 0.001827 -0.032221 0.003916 -0.001087 -0.003622 -0.001439 -0.000659 -0.058506 -0.044054 -0.042456 -0.004192 0.015968 -0.000511 -0.001055 0.014158 -0.011077 -0.002050 -0.000363 0.003071 0.003107 0.018925 -0.119934 0.372446 0.007654 0.005560 -0.008377 -0.000013 -0.004846 -0.007493 0.002580 -0.002466 -0.039695 0.009368 -0.000944 -0.003427 -0.029776 -0.000734 0.001478 -0.014756 0.034849 -0.004660 0.000958 -0.003228 -0.001173 -0.105505 0.254185 0.254537 -0.007928 -0.001480 -0.014648 0.002340 0.002027 -0.000165 -0.000003 -0.001226 -0.014885 0.9512 -0.2609 0.165 0.1378 0.8372 0.5292 -0.2762 -0.4806 0.8323 -0.1833 0.0887 0.0946 -24.599 11.906 12.693 -8.777 4.248 4.529 -8.205 3.971 4.234 1 C 13 -0.0747 0.7705 -0.6331 0.0025 0.635 0.7725 0.9972 0.0561 -0.0494 -0.2882 -0.2853 0.5735 -38.68 -38.284 76.964 -13.802 -13.661 27.463 -12.902 -12.77 25.673 2 C 13 0.8367 -0.3886 0.3858 -0.1683 0.488 0.8565 0.5211 0.7816 -0.3429 -0.0081 -0.0036 0.0117 -1.088 -0.483 1.572 -0.388 -0.172 0.561 -0.363 -0.161 0.524 3 C 13 -0.238 0.7108 0.662 0.9058 0.4084 -0.1128 0.3505 -0.5728 0.741 -0.0285 -0.0112 0.0398 -3.828 -1.507 5.335 -1.366 -0.538 1.904 -1.277 -0.503 1.78 4 C 13 0.0022 0.9969 0.0792 0.9547 -0.0256 0.2964 -0.2975 -0.0749 0.9518 -0.0057 0.002 0.0038 -3.05 1.045 2.005 -1.088 0.373 0.715 -1.017 0.348 0.669 5 H 1 0.1484 -0.2894 0.9456 -0.2953 0.8996 0.3217 0.9438 0.327 -0.048 -0.0057 0.0 0.0056 -3.026 0.026 3.0 -1.08 0.009 1.071 -1.009 0.009 1.001 6 H 1 -0.0423 0.9726 0.2286 0.9316 0.121 -0.3428 0.361 -0.1985 0.9112 -0.0354 -0.0033 0.0388 -18.912 -1.773 20.686 -6.748 -0.633 7.381 -6.308 -0.592 6.9 7 H 1 0.0761 -0.6751 0.7337 0.9427 0.2885 0.1676 -0.3248 0.6789 0.6584 -0.0352 -0.0043 0.0394 -18.765 -2.282 21.046 -6.696 -0.814 7.51 -6.259 -0.761 7.02 8 H 1 0.8291 0.0638 0.5554 -0.4683 0.6219 0.6276 0.3054 0.7805 -0.5455 -0.004 -0.0035 0.0074 -2.12 -1.849 3.969 -0.756 -0.66 1.416 -0.707 -0.617 1.324 9 H 1 0.5875 -0.157 0.7938 0.7908 -0.0968 -0.6044 0.1717 0.9828 0.0672 -0.0049 -0.0038 0.0087 -2.602 -2.022 4.624 -0.928 -0.721 1.65 -0.868 -0.674 1.542 10 H 1 0.8557 -0.3059 -0.4174 0.4175 0.8846 0.2077 0.3057 -0.352 0.8847 -0.004 -0.0029 0.007 -2.15 -1.572 3.723 -0.767 -0.561 1.328 -0.717 -0.524 1.242 11 H 1 0.9672 0.0588 -0.2472 0.2276 0.2324 0.9456 -0.113 0.9708 -0.2114 -0.0104 0.0019 0.0085 -5.56 1.023 4.537 -1.984 0.365 1.619 -1.855 0.341 1.513 12 H 1 0.1555 0.935 0.3187 -0.1673 -0.2931 0.9413 0.9736 -0.1997 0.1109 -0.3287 0.001 0.3277 -44.114 0.135 43.979 -15.741 0.048 15.693 -14.715 0.045 14.67 13 C 13 0.1967 -0.3856 0.9015 0.7341 -0.5516 -0.3961 0.6499 0.7397 0.1746 -0.4922 0.219 0.2732 -66.046 29.385 36.661 -23.567 10.485 13.082 -22.031 9.802 12.229 14 C 13 -0.5133 -0.3415 0.7874 0.7404 0.2879 0.6075 -0.4341 0.8947 0.1051 -0.6366 0.2911 0.3455 -85.425 39.067 46.358 -30.482 13.94 16.542 -28.495 13.031 15.463 15 C 13 -0.4069 0.7893 0.4597 0.1248 -0.4505 0.884 0.9049 0.4171 0.0848 -0.0295 -0.004 0.0335 -15.75 -2.14 17.89 -5.62 -0.764 6.384 -5.254 -0.714 5.967 16 H 1 -0.1055 0.9025 0.4176 -0.1266 -0.4287 0.8945 0.9863 0.0415 0.1595 -0.0144 -0.0099 0.0242 -1.929 -1.322 3.251 -0.688 -0.472 1.16 -0.644 -0.441 1.085 17 C 13 0.4912 0.5557 0.6707 -0.5163 -0.4344 0.7381 -0.7015 0.7088 -0.0735 -0.0374 -0.0047 0.0421 -19.977 -2.5 22.477 -7.128 -0.892 8.02 -6.663 -0.834 7.497 18 H 1 0.8756 -0.4704 0.1095 -0.417 -0.622 0.6628 0.2437 0.626 0.7408 -0.0067 0.0013 0.0054 -3.574 0.677 2.897 -1.275 0.241 1.034 -1.192 0.226 0.966 19 H 1 0.7404 -0.1096 0.6632 0.3188 0.9259 -0.2029 -0.5918 0.3616 0.7204 -0.005 -8.0E-4 0.0058 -2.642 -0.449 3.091 -0.943 -0.16 1.103 -0.881 -0.15 1.031 20 H 1 0.1786 0.0775 0.9809 0.0884 0.9916 -0.0945 0.9799 -0.1036 -0.1702 -0.0182 -0.0081 0.0262 -2.439 -1.082 3.521 -0.87 -0.386 1.256 -0.814 -0.361 1.174 21 C 13 0.8311 0.4479 -0.3297 -0.3627 0.8859 0.2893 0.4216 -0.1208 0.8987 -0.0037 -4.0E-4 0.0041 -1.951 -0.213 2.164 -0.696 -0.076 0.772 -0.651 -0.071 0.722 22 H 1 0.8511 0.227 0.4734 -0.4068 0.855 0.3215 -0.3318 -0.4662 0.8201 -0.0039 0.001 0.0029 -2.063 0.541 1.521 -0.736 0.193 0.543 -0.688 0.181 0.507 23 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 C C C C H H H H H H H H C C C H C H H H C H H O 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 13 1 1 1 13 1 1 17 0.04404 0.16012 -0.01899 0.06005 0.02145 0.01832 -0.00482 -0.00546 0.00325 0.00050 -0.00082 0.00034 0.25255 -0.03087 -0.04217 0.00882 0.02260 0.01043 -0.00009 -0.00517 0.02527 -0.00799 -0.01215 -0.02095 24.75697 90.00381 -10.67314 33.75192 47.94796 40.94784 -10.77547 -12.19492 7.25819 1.11406 -1.83128 0.76438 141.95807 -17.35108 -23.70492 19.71247 12.70346 23.30352 -0.21110 -11.54803 14.20304 -17.86237 -27.15758 6.34966 8.83390 32.11560 -3.80844 12.04352 17.10903 14.61121 -3.84496 -4.35145 2.58990 0.39752 -0.65345 0.27275 50.65417 -6.19130 -8.45851 7.03390 4.53291 8.31528 -0.07533 -4.12062 5.06800 -6.37374 -9.69050 2.26572 8.25804 30.02204 -3.56018 11.25843 15.99372 13.65873 -3.59431 -4.06779 2.42107 0.37161 -0.61085 0.25497 47.35212 -5.78770 -7.90711 6.57537 4.23742 7.77322 -0.07042 -3.85201 4.73762 -5.95825 -9.05880 2.11802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.156942 0.568725 -0.002601 -0.005947 0.002117 0.004888 0.002105 0.000158 -0.002798 -0.003797 -0.002813 -0.009539 0.302720 0.214376 0.056965 0.022504 0.023253 0.010449 -0.004593 -0.000770 0.024551 -0.001857 -0.002318 -0.155468 0.071568 -0.284342 0.005072 -0.003240 -0.005657 0.000165 -0.032051 0.001796 0.003175 0.008215 -0.001818 0.008083 -0.274240 0.142928 0.226452 -0.013372 -0.013479 0.008718 0.001137 -0.000024 -0.007752 -0.000988 0.001162 0.064837 0.085374 -0.284384 -0.002472 0.009187 0.003540 -0.005054 0.029946 -0.001954 -0.000377 -0.004418 0.004631 0.001457 -0.028479 -0.357304 -0.283418 -0.009132 -0.009774 -0.019167 0.003456 0.000794 -0.016799 0.002844 0.001156 0.090630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.068275 0.048255 0.007703 -0.007313 0.000023 0.001966 -0.001696 -0.008054 0.002572 0.002202 -0.000784 -0.001424 -0.111465 0.079994 -0.183698 0.022363 0.001827 -0.032221 0.003916 -0.001087 -0.003622 -0.001439 -0.000659 -0.058506 -0.044054 -0.042456 -0.004192 0.015968 -0.000511 -0.001055 0.014158 -0.011077 -0.002050 -0.000363 0.003071 0.003107 0.018925 -0.119934 0.372446 0.007654 0.005560 -0.008377 -0.000013 -0.004846 -0.007493 0.002580 -0.002466 -0.039695 0.009368 -0.000944 -0.003427 -0.029776 -0.000734 0.001478 -0.014756 0.034849 -0.004660 0.000958 -0.003228 -0.001173 -0.105505 0.254185 0.254537 -0.007928 -0.001480 -0.014648 0.002340 0.002027 -0.000165 -0.000003 -0.001226 -0.014885 0.9512 -0.2609 0.165 0.1378 0.8372 0.5292 -0.2762 -0.4806 0.8323 -0.1833 0.0887 0.0946 -24.599 11.906 12.693 -8.777 4.248 4.529 -8.205 3.971 4.234 1 C 13 -0.0747 0.7705 -0.6331 0.0025 0.635 0.7725 0.9972 0.0561 -0.0494 -0.2882 -0.2853 0.5735 -38.68 -38.284 76.964 -13.802 -13.661 27.463 -12.902 -12.77 25.673 2 C 13 0.8367 -0.3886 0.3858 -0.1683 0.488 0.8565 0.5211 0.7816 -0.3429 -0.0081 -0.0036 0.0117 -1.088 -0.483 1.572 -0.388 -0.172 0.561 -0.363 -0.161 0.524 3 C 13 -0.238 0.7108 0.662 0.9058 0.4084 -0.1128 0.3505 -0.5728 0.741 -0.0285 -0.0112 0.0398 -3.828 -1.507 5.335 -1.366 -0.538 1.904 -1.277 -0.503 1.78 4 C 13 0.0022 0.9969 0.0792 0.9547 -0.0256 0.2964 -0.2975 -0.0749 0.9518 -0.0057 0.002 0.0038 -3.05 1.045 2.005 -1.088 0.373 0.715 -1.017 0.348 0.669 5 H 1 0.1484 -0.2894 0.9456 -0.2953 0.8996 0.3217 0.9438 0.327 -0.048 -0.0057 0.0 0.0056 -3.026 0.026 3.0 -1.08 0.009 1.071 -1.009 0.009 1.001 6 H 1 -0.0423 0.9726 0.2286 0.9316 0.121 -0.3428 0.361 -0.1985 0.9112 -0.0354 -0.0033 0.0388 -18.912 -1.773 20.686 -6.748 -0.633 7.381 -6.308 -0.592 6.9 7 H 1 0.0761 -0.6751 0.7337 0.9427 0.2885 0.1676 -0.3248 0.6789 0.6584 -0.0352 -0.0043 0.0394 -18.765 -2.282 21.046 -6.696 -0.814 7.51 -6.259 -0.761 7.02 8 H 1 0.8291 0.0638 0.5554 -0.4683 0.6219 0.6276 0.3054 0.7805 -0.5455 -0.004 -0.0035 0.0074 -2.12 -1.849 3.969 -0.756 -0.66 1.416 -0.707 -0.617 1.324 9 H 1 0.5875 -0.157 0.7938 0.7908 -0.0968 -0.6044 0.1717 0.9828 0.0672 -0.0049 -0.0038 0.0087 -2.602 -2.022 4.624 -0.928 -0.721 1.65 -0.868 -0.674 1.542 10 H 1 0.8557 -0.3059 -0.4174 0.4175 0.8846 0.2077 0.3057 -0.352 0.8847 -0.004 -0.0029 0.007 -2.15 -1.572 3.723 -0.767 -0.561 1.328 -0.717 -0.524 1.242 11 H 1 0.9672 0.0588 -0.2472 0.2276 0.2324 0.9456 -0.113 0.9708 -0.2114 -0.0104 0.0019 0.0085 -5.56 1.023 4.537 -1.984 0.365 1.619 -1.855 0.341 1.513 12 H 1 0.1555 0.935 0.3187 -0.1673 -0.2931 0.9413 0.9736 -0.1997 0.1109 -0.3287 0.001 0.3277 -44.114 0.135 43.979 -15.741 0.048 15.693 -14.715 0.045 14.67 13 C 13 0.1967 -0.3856 0.9015 0.7341 -0.5516 -0.3961 0.6499 0.7397 0.1746 -0.4922 0.219 0.2732 -66.046 29.385 36.661 -23.567 10.485 13.082 -22.031 9.802 12.229 14 C 13 -0.5133 -0.3415 0.7874 0.7404 0.2879 0.6075 -0.4341 0.8947 0.1051 -0.6366 0.2911 0.3455 -85.425 39.067 46.358 -30.482 13.94 16.542 -28.495 13.031 15.463 15 C 13 -0.4069 0.7893 0.4597 0.1248 -0.4505 0.884 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0.772 -0.651 -0.071 0.722 22 H 1 0.8511 0.227 0.4734 -0.4068 0.855 0.3215 -0.3318 -0.4662 0.8201 -0.0039 0.001 0.0029 -2.063 0.541 1.521 -0.736 0.193 0.543 -0.688 0.181 0.507 23 H 1 PT16466S Sat Jun 20 05:02:47 2026 -19.24769 -10.33160 -10.33013 -10.30902 -10.29785 -10.29354 -10.28906 -10.28314 -10.27932 -10.27910 -1.13702 -0.93383 -0.89612 -0.85231 -0.78347 -0.75162 -0.72065 -0.71548 -0.64996 -0.59535 -0.58016 -0.57610 -0.55832 -0.54545 -0.54181 -0.50269 -0.49259 -0.47807 -0.47618 -0.46390 -0.44846 -0.42033 -0.41090 -0.40809 -0.36757 -0.34523 -0.33330 -0.24535 -0.00587 0.10511 0.12009 0.12918 0.13159 0.13415 0.15014 0.15867 0.16920 0.17878 0.18422 0.18726 0.19685 0.19845 0.20672 0.21500 0.22031 0.24101 0.24596 0.25303 0.26596 0.27180 0.27927 0.28127 0.28567 0.29461 0.30792 0.31628 0.32094 0.34424 0.34524 0.35135 0.36920 0.38785 0.39768 0.40360 0.41279 0.42241 0.43459 0.43817 0.44052 0.44673 0.46268 0.46959 0.47428 0.47959 0.48581 0.49151 0.49797 0.49924 0.50969 0.51431 0.51594 0.52234 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-426.4009528 S2=0.672072 S2-1=0. S2A=0.180551 RMSD=4.544e-09 Dipole=-0.719141,0.1077152,0.2368533 Quadrupole=-3.2404382,2.9015373,0.3389009,0.6344129,1.862547,1.2663822 PG=C01 [X(C9H14O1)] 0 -1.484959 0.520754 -0.234995 0 -3.376563 0.801576 -0.368274 0 -3.475077 -0.621479 0.135056 0 -2.014794 -0.666258 0.592711 0 -1.302071 1.498387 0.213219 0 -1.371633 0.409919 -1.3182 0 -3.703181 1.042855 -1.386223 0 -3.636893 1.586121 0.352198 0 -4.231219 -0.804925 0.913838 0 -3.660061 -1.329166 -0.687169 0 -1.902206 -0.441586 1.664411 0 -1.47391 -1.604451 0.397975 0 0.4372 0.22458 -0.109976 0 1.247052 1.230363 0.299672 0 0.901568 -1.036266 -0.390332 0 0.887771 2.124092 0.81993 0 2.289764 -1.27855 0.13294 0 0.423787 -1.716486 -1.101769 0 2.734355 -2.197934 -0.271059 0 2.295123 -1.34903 1.239656 0 2.738446 1.063043 0.123027 0 3.149296 1.772052 -0.615998 0 3.211742 1.310929 1.098738 0 3.12541 -0.215919 -0.299815