Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 45 45 596 (5D, 7F) def2TZVPP 78 C1[X(C11H16O)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0412,-.0233,-.4976;-1.485,-1.3925,-.0493;-2.6487,-.8787,-.7697;-3.6761,-.0384,-.0705;-2.9091,.8432,.9228;-1.5757,1.1998,.2548;-.7762,.0908,-1.5535;-1.5583,-1.5211,1.0372;-.9197,-2.2051,-.5171;-2.8067,-1.1921,-1.8039;-4.445,-.6481,.4387;-4.2043,.5826,-.8118;-2.7207,.2846,1.8532;-3.4771,1.7391,1.2132;-1.7219,2.0183,-.4678;-.8477,1.5625,.9946;.9095,.0038,-.1357;1.5537,1.1027,-.6033;1.4927,-1.0129,.5338;2.9289,1.2205,-.0044;1.2515,1.6667,-1.4907;.9912,-1.6314,1.2826;2.8793,1.4703,1.0743;3.5434,1.9792,-.508;2.9944,-1.1456,.3706;3.4095,-1.3452,1.3816;3.2822,-1.9998,-.2667;3.6076,-.0154,-.1955; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_789_F-TS-cyclohexadiene-O-2-fo_tight_redo_stableSP/Gau-109425.inp" -scrdir="/fast/scratch/foo/job_789_F-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 25 26 27 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 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 -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 884 672 701.8973907071 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 -0.0198763067 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0412,-.0233,-.4976;-1.485,-1.3925,-.0493;-2.6487,-.8787,-.7697;-3.6761,-.0384,-.0705;-2.9091,.8432,.9229;-1.5757,1.1998,.2548;-.7762,.0908,-1.5536;-1.5583,-1.5211,1.0372;-.9197,-2.2051,-.5171;-2.8067,-1.1921,-1.8039;-4.445,-.6481,.4387;-4.2043,.5826,-.8118;-2.7207,.2846,1.8532;-3.4771,1.7391,1.2132;-1.7219,2.0183,-.4678;-.8477,1.5625,.9945;.9095,.0038,-.1357;1.5537,1.1027,-.6033;1.4927,-1.0129,.5338;2.9289,1.2205,-.0044;1.2515,1.6667,-1.4907;.9912,-1.6314,1.2826;2.8793,1.4703,1.0743;3.5434,1.9792,-.508;2.9944,-1.1456,.3706;3.4095,-1.3452,1.3816;3.2822,-1.9998,-.2667;3.6076,-.0154,-.1955; 0.000000 1.507462 0.000000 1.841055 1.461849 0.000000 2.669317 2.575869 1.500224 0.000000 2.501519 2.823418 2.428493 1.533722 0.000000 1.532286 2.611679 2.553647 2.459830 1.533450 0.000000 1.094678 2.228266 2.249544 3.259704 3.353826 2.267015 0.000000 2.206002 1.096612 2.206030 2.812615 2.725422 2.831278 3.149944 0.000000 2.185188 1.094826 2.193745 3.534408 3.914503 3.552383 2.523046 1.814241 0.000000 2.487841 2.205801 1.092168 2.256490 3.404180 3.387493 2.414834 3.120711 2.498586 0.000000 3.585089 3.090964 2.177232 1.105591 2.194903 3.417876 4.239748 3.074662 3.970618 2.830097 0.000000 3.235882 3.446289 2.134739 1.101863 2.180515 2.903164 3.541752 3.853039 4.318182 2.467205 1.770985 0.000000 2.905442 2.821208 2.870200 2.172070 1.101407 2.168751 3.927412 2.297301 3.880755 3.944956 2.417488 3.064700 0.000000 3.459255 3.920375 3.386882 2.201564 1.099775 2.196515 4.203181 3.787068 5.009063 4.259626 2.689901 2.442759 1.759939 0.000000 2.152367 3.444558 3.056596 2.864738 2.173511 1.101568 2.405998 3.849630 4.299202 3.642669 3.917529 2.888260 3.064346 2.446266 0.000000 2.186085 3.198139 3.509374 3.420141 2.184507 1.099448 2.943468 3.164785 4.060164 4.388312 4.258756 3.935779 2.424564 2.644409 1.763643 0.000000 1.984166 2.773187 3.720343 4.586247 4.050537 2.785511 2.204361 3.129091 2.893116 4.245331 5.424545 5.190648 4.148817 4.906421 3.330598 2.606685 0.000000 2.830633 3.970654 4.648966 5.379245 4.723623 3.246307 2.712029 4.388614 4.131072 5.071502 6.335234 5.785160 4.997331 5.386376 3.403847 2.920764 1.356871 0.000000 2.909193 3.057872 4.343671 5.294432 4.792910 3.793222 3.274523 3.133732 2.888743 4.897061 5.949643 6.067240 4.601793 5.721315 4.530417 3.510287 1.349772 2.402496 0.000000 4.189589 5.129593 6.008487 6.724281 5.923262 4.512130 4.171818 5.360704 5.177747 6.477374 7.619952 7.207087 6.020366 6.541324 4.741489 3.921445 2.361340 1.504635 2.709332 0.000000 3.016479 4.350251 4.712762 5.404222 4.879966 3.355261 2.568854 4.944477 4.544499 4.973915 6.444494 5.603750 5.373085 5.447560 3.164058 3.254820 2.172148 1.094062 3.366993 2.285154 0.000000 3.144138 2.821818 4.245817 5.113957 4.633107 3.957414 3.759401 2.563677 2.686843 4.913586 5.588536 6.023419 4.216021 5.597412 4.872917 3.696714 2.166119 3.368652 1.093044 3.680289 4.316970 0.000000 4.480189 5.339006 6.282995 6.823478 5.824228 4.537780 4.708600 5.351847 5.520185 6.906705 7.650964 7.383946 5.776858 6.363589 4.883574 3.728950 2.737679 2.169461 2.894973 1.108338 3.044227 3.637124 0.000000 5.002853 6.071474 6.824720 7.508831 6.706111 5.233908 4.828830 6.377055 6.117703 7.215221 8.462456 7.878386 6.905414 7.232347 5.265568 4.659644 3.313311 2.176288 3.773961 1.098471 2.513152 4.770292 1.789826 0.000000 4.277769 4.505797 5.763277 6.776142 6.253929 5.138085 4.409988 4.616556 4.150918 6.195399 7.456346 7.497049 6.074993 7.135237 5.740792 4.741798 2.433976 2.842301 1.516389 2.396515 3.796170 2.253987 2.711306 3.291999 0.000000 5.008734 5.099587 6.445674 7.349974 6.702549 5.709522 5.310068 4.982829 4.804762 6.986533 7.941562 8.154577 6.360617 7.547601 6.408169 5.169910 3.220563 3.657282 2.122140 2.955453 4.688110 2.437164 2.881386 3.826185 1.110997 0.000000 4.759399 4.810663 6.056827 7.232161 6.915954 5.840279 4.743107 5.035891 4.214330 6.331672 7.876236 7.938125 6.763674 7.864983 6.420841 5.597947 3.108282 3.567420 2.194846 3.250229 4.366369 2.790104 3.741932 3.994814 1.103933 1.778101 0.000000 4.658629 5.277516 6.341570 7.284815 6.667490 5.342847 4.590531 5.520275 5.039231 6.716727 8.102302 7.858952 6.658394 7.433419 5.710863 4.873971 2.698848 2.373824 2.449421 1.422894 3.171465 3.411970 2.085698 2.019940 1.404893 2.072385 2.012128 0.000000 C11H16O 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 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;4;5;6;17;18;19;20;25;28;7;8;9;10;11;12;13;14;15;16;21;22;23;24;26;27/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0412,.0233,-.4976;1.485,1.3925,-.0493;2.6487,.8787,-.7697;3.6761,.0384,-.0705;2.9091,-.8432,.9229;1.5757,-1.1998,.2548;.7762,-.0908,-1.5536;1.5583,1.5211,1.0372;.9197,2.2051,-.5171;2.8067,1.1921,-1.8039;4.445,.6481,.4387;4.2043,-.5826,-.8118;2.7207,-.2846,1.8532;3.4771,-1.7391,1.2132;1.7219,-2.0183,-.4678;.8477,-1.5625,.9945;-.9095,-.0038,-.1357;-1.5537,-1.1027,-.6033;-1.4927,1.0129,.5338;-2.9289,-1.2205,-.0044;-1.2515,-1.6667,-1.4907;-.9912,1.6314,1.2826;-2.8793,-1.4703,1.0743;-3.5434,-1.9792,-.508;-2.9944,1.1456,.3706;-3.4095,1.3452,1.3816;-3.2822,1.9998,-.2667;-3.6076,.0154,-.1955; 2.4263286 0.4709928 0.4298531 -19.23933 -10.32359 -10.32183 -10.32145 -10.30842 -10.30097 -10.29493 -10.28882 -10.28804 -10.28394 -10.27120 -10.27109 -1.12850 -0.97456 -0.89372 -0.86636 -0.84807 -0.82331 -0.73319 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0.83583 0.85195 0.86874 0.87735 0.88980 0.90049 0.91034 0.91934 0.93095 0.95028 0.95714 0.96328 0.97735 0.98166 0.98982 0.99493 0.99905 1.00960 1.01818 1.02827 1.03773 1.05576 1.06373 1.06884 1.07167 1.08345 1.09894 1.10007 1.10797 1.11894 1.13012 1.13709 1.14087 1.15438 1.15815 1.16022 1.17538 1.17984 1.18679 1.19120 1.19773 1.20214 1.21258 1.21971 1.22928 1.23746 1.24929 1.25211 1.27328 1.27622 1.28749 1.29960 1.30335 1.31341 1.32194 1.32831 1.33270 1.36081 1.36898 1.37906 1.39037 1.39791 1.40230 1.41164 1.42975 1.43395 1.44155 1.44692 1.46219 1.46508 1.47076 1.48196 1.49029 1.50066 1.51216 1.52048 1.52300 1.52796 1.52970 1.54095 1.55335 1.55933 1.56318 1.56648 1.58501 1.58928 1.60072 1.60747 1.62312 1.63992 1.64902 1.65521 1.66834 1.67406 1.68915 1.69071 1.70113 1.71368 1.74034 1.74794 1.77590 1.78497 1.79311 1.80434 1.82004 1.82228 1.83123 1.85337 1.86949 1.88403 1.89647 1.91259 1.92672 1.94724 1.95922 1.98165 2.00165 2.00785 2.02743 2.06755 2.08520 2.09414 2.11453 2.12340 2.15610 2.19018 2.19601 2.21437 2.22768 2.24094 2.26010 2.27680 2.29482 2.32006 2.34747 2.37756 2.38553 2.39787 2.42091 2.45073 2.48190 2.49547 2.50236 2.51010 2.53563 2.54806 2.57010 2.59487 2.61441 2.61563 2.63508 2.64566 2.65748 2.67125 2.67765 2.69134 2.71064 2.72645 2.74044 2.74394 2.76260 2.76855 2.77877 2.79645 2.80611 2.80952 2.82305 2.82820 2.84301 2.84594 2.86406 2.86996 2.87118 2.88853 2.89592 2.91101 2.92462 2.93030 2.94348 2.95881 2.96161 2.97907 2.98701 2.99734 3.01567 3.01850 3.04266 3.05003 3.05989 3.06532 3.07084 3.09099 3.09585 3.09732 3.10396 3.11269 3.11439 3.12691 3.14392 3.14981 3.15728 3.17047 3.18692 3.19375 3.20235 3.21348 3.22188 3.22725 3.23829 3.24605 3.24905 3.26101 3.26280 3.27476 3.28041 3.29419 3.29712 3.30751 3.30914 3.32513 3.32917 3.33886 3.35684 3.36096 3.36663 3.38166 3.39165 3.39905 3.41709 3.42061 3.42494 3.43672 3.45540 3.47053 3.47654 3.48253 3.50202 3.51779 3.52484 3.53284 3.53682 3.54992 3.55726 3.56899 3.57680 3.58378 3.59084 3.60180 3.61977 3.62102 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1.02866 1.03898 1.05538 1.06452 1.06876 1.07190 1.08304 1.09861 1.10024 1.10852 1.11841 1.12948 1.13578 1.14097 1.15426 1.15863 1.15944 1.17575 1.17933 1.18514 1.19103 1.19884 1.20224 1.21226 1.21970 1.22951 1.23737 1.24812 1.25261 1.27284 1.27616 1.28653 1.29888 1.30414 1.31346 1.32179 1.32681 1.33261 1.36036 1.36884 1.37906 1.38897 1.39804 1.40204 1.41192 1.42996 1.43416 1.44260 1.44696 1.46210 1.46688 1.47109 1.48196 1.49111 1.50074 1.51294 1.52054 1.52308 1.52823 1.52959 1.54140 1.55375 1.55835 1.56310 1.56618 1.58391 1.58899 1.59958 1.60737 1.62284 1.63940 1.64767 1.65389 1.66787 1.67511 1.68942 1.69122 1.70234 1.71297 1.74113 1.74726 1.77508 1.78641 1.79432 1.80241 1.81858 1.82296 1.83121 1.85341 1.87162 1.88624 1.89694 1.91156 1.92574 1.94714 1.95785 1.98172 2.00200 2.00680 2.02778 2.06777 2.08714 2.09663 2.11641 2.12315 2.15451 2.18899 2.19632 2.21559 2.22498 2.23977 2.25980 2.27767 2.29174 2.32054 2.34652 2.37703 2.38460 2.39845 2.42321 2.44979 2.48402 2.49404 2.50154 2.50949 2.53514 2.54937 2.56971 2.59410 2.61277 2.61574 2.63178 2.64658 2.65837 2.66978 2.67850 2.69106 2.71073 2.72643 2.73964 2.74378 2.76286 2.76727 2.77825 2.79746 2.80750 2.81020 2.82246 2.82710 2.84427 2.84625 2.86399 2.86938 2.87162 2.88798 2.89630 2.91122 2.92408 2.93095 2.94392 2.95946 2.96189 2.98022 2.98704 2.99747 3.01438 3.01819 3.04309 3.04902 3.05899 3.06693 3.06947 3.09045 3.09587 3.09847 3.10459 3.11268 3.11480 3.12640 3.14457 3.14958 3.15646 3.17080 3.18874 3.19353 3.20159 3.21298 3.22136 3.22530 3.23652 3.24671 3.25066 3.25951 3.26321 3.27503 3.28122 3.29471 3.29602 3.30826 3.30971 3.32413 3.32875 3.33825 3.35536 3.36105 3.36581 3.38134 3.39148 3.39802 3.41738 3.42002 3.42556 3.43693 3.45580 3.46895 3.47565 3.48353 3.50122 3.51838 3.52574 3.53192 3.53714 3.54867 3.55328 3.56782 3.57533 3.58206 3.59267 3.59970 3.61791 3.61887 3.63176 3.63448 3.65299 3.66218 3.66589 3.67650 3.68614 3.70051 3.71789 3.72583 3.73143 3.74148 3.75605 3.76323 3.76843 3.77868 3.78512 3.79922 3.81412 3.81569 3.82943 3.84027 3.84678 3.85603 3.86113 3.88571 3.89305 3.89993 3.90499 3.92111 3.93034 3.94465 3.95930 3.96171 3.97954 3.97976 3.98344 4.00000 4.01709 4.01929 4.02772 4.03336 4.05044 4.05791 4.06404 4.06983 4.07439 4.08512 4.10498 4.10859 4.12277 4.13925 4.14957 4.15389 4.16585 4.17124 4.18069 4.19051 4.19358 4.20201 4.20543 4.21792 4.23723 4.25694 4.26917 4.27241 4.28345 4.29054 4.29499 4.30809 4.31639 4.33055 4.33956 4.34252 4.35120 4.36601 4.37000 4.37506 4.39651 4.40829 4.41992 4.42699 4.44390 4.45446 4.45770 4.46961 4.47756 4.48365 4.51037 4.52256 4.53090 4.54499 4.55562 4.56640 4.57991 4.59249 4.60412 4.61488 4.63420 4.65841 4.67401 4.69210 4.69506 4.71721 4.73081 4.74499 4.75548 4.75628 4.78639 4.79344 4.79810 4.81119 4.82160 4.84892 4.85486 4.86742 4.87621 4.88098 4.89982 4.91157 4.92413 4.93837 4.94568 4.95443 4.96394 4.97954 4.99539 5.00020 5.01310 5.03129 5.03750 5.05447 5.07661 5.07997 5.10562 5.12272 5.14242 5.15020 5.15881 5.17293 5.20081 5.21345 5.24318 5.25239 5.27604 5.29239 5.30692 5.33026 5.35049 5.37457 5.38409 5.39978 5.42409 5.43030 5.44692 5.46841 5.47379 5.48892 5.49608 5.50676 5.54015 5.54417 5.56989 5.57758 5.58788 5.60362 5.61925 5.63418 5.66054 5.66452 5.68333 5.69085 5.72200 5.72855 5.74507 5.76494 5.78562 5.79486 5.80156 5.82630 5.89137 5.90809 5.91485 6.01924 6.05959 6.17144 6.20408 6.45286 6.51802 6.85425 6.96472 7.17714 7.40721 7.52714 22.68683 23.08543 23.20905 23.22508 23.35691 23.44393 23.46493 23.50342 23.56287 23.65488 23.74487 44.43112 1-A. 3.3606 0.0940 0.2779 3.3734 -79.2738 -71.1965 -72.0674 0.0546 -2.7072 1.5377 -5.0946 2.9827 2.1118 0.0546 -2.7072 1.5377 38.8220 -0.3611 -2.3346 -11.6481 -5.2476 7.2232 -0.1082 1.2677 -1.7783 -2.9296 -2971.3554 -549.4135 -249.8969 -3.4452 -26.9663 -8.5929 3.5845 -6.0160 2.2226 -525.2573 -502.7815 -125.2089 8.7655 5.7030 4.9153 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= 667 667 667 667 667 MxSgAt= 28 MxSgA2= 28. 1 open 1 0 1 -503.632521803171 -503.725021672559 -0.092499869387 -503.794318087978 -0.069296415419 -503.841309726858 -0.046991638880 -503.844440422528 -0.003130695670 -503.846029646684 -0.001589224156 -503.846497488766 -0.000467842082 -503.846709739453 -0.000212250687 -503.846848918815 -0.000139179361 -503.846951342590 -0.000102423775 -503.847025064152 -0.000073721562 -503.847058537766 -0.000033473614 -503.847070353626 -0.000011815860 -503.847074651566 -0.000004297940 -503.847092028352 -0.000017376787 -503.847100177058 -0.000008148706 -503.847100229510 -0.000000052452 -503.847100242701 -0.000000013191 -503.847100252282 -0.000000009582 -503.847100258346 -0.000000006064 -503.847100262232 -0.000000003885 -503.847100263818 -0.000000001586 -503.847100265003 -0.000000001185 -503.847100266074 -0.000000001071 -503.847100266891 -0.000000000816 -503.847100267132 -0.000000000241 -503.847100267180 -0.000000000048 -503.847100267177 0.000000000003 -503.847100267 28 0.3830 5.009577466303e+02 -2.574676762235e+03 8.679944009373e+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. 0.3830 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 C C H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 -0.06374 -0.00145 -0.03936 0.01021 -0.00607 -0.00846 -0.01065 -0.00204 -0.00060 0.00511 -0.01051 -0.00161 0.00012 0.00029 0.00080 0.00184 -0.17918 0.03746 0.02342 -0.01386 -0.00710 -0.00760 0.00292 0.00009 -0.02054 0.00903 0.00601 0.01471 -35.83040 -0.81508 -22.12264 5.74069 -3.40985 -4.75297 -23.80465 -4.55176 -1.34563 11.41771 -23.50029 -3.59253 0.26722 0.64465 1.78752 4.11650 -100.71434 21.05406 13.16149 -7.78866 -15.86134 -16.97522 6.53447 0.19884 -11.54362 20.17400 13.43352 -4.45799 -12.78518 -0.29084 -7.89391 2.04842 -1.21672 -1.69598 -8.49409 -1.62418 -0.48016 4.07412 -8.38549 -1.28190 0.09535 0.23003 0.63783 1.46887 -35.93738 7.51261 4.69635 -2.77919 -5.65972 -6.05718 2.33166 0.07095 -4.11905 7.19859 4.79341 -1.59072 -11.95174 -0.27188 -7.37932 1.91489 -1.13740 -1.58542 -7.94038 -1.51831 -0.44886 3.80854 -7.83885 -1.19834 0.08914 0.21503 0.59625 1.37312 -33.59469 7.02288 4.39020 -2.59802 -5.29077 -5.66232 2.17966 0.06633 -3.85054 6.72932 4.48094 -1.48703 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 0.130229 0.006002 -0.018074 -0.002019 0.005072 -0.001791 -0.000170 0.003872 0.001043 0.018063 -0.002116 -0.002299 0.002183 0.001444 0.002805 0.001681 -0.232896 -0.018184 -0.121506 -0.011803 -0.013476 -0.009515 -0.000447 0.003600 -0.017312 0.001319 0.001064 0.122524 -0.089544 -0.023841 -0.169227 0.002487 -0.002102 -0.001768 -0.003824 0.001207 -0.003668 0.006517 0.001716 -0.001673 0.000900 -0.001377 -0.003728 -0.002091 0.172910 -0.050269 -0.031865 0.006126 -0.005537 -0.001184 0.000909 -0.000704 0.005871 -0.000783 0.001056 -0.054228 -0.040686 0.017839 0.187301 -0.000468 -0.002970 0.003559 0.003994 -0.005080 0.002625 -0.024580 0.000400 0.003972 -0.003083 -0.000067 0.000922 0.000410 0.059987 0.068453 0.153371 0.005677 0.019013 0.010699 -0.000462 -0.002896 0.011441 -0.000536 -0.002120 -0.068296 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 0.027871 -0.026086 -0.312688 0.001467 -0.003267 0.003641 -0.001499 0.000396 0.004322 -0.014836 0.001156 0.005052 -0.000012 0.000736 -0.001506 0.000668 -0.004199 -0.195113 0.105733 0.007701 -0.018450 0.016659 -0.000094 0.001948 0.002341 -0.000581 -0.001610 -0.052538 -0.080507 -0.009770 -0.095118 -0.004997 0.006019 0.000934 0.001854 0.003513 -0.001875 0.002065 -0.004086 -0.000359 0.000451 -0.000207 0.000395 0.002435 0.024040 0.219518 -0.126864 0.004026 -0.005258 0.011562 -0.003565 -0.000286 -0.008012 -0.001339 0.002004 -0.054206 -0.011854 -0.017069 -0.119892 0.001462 0.009932 0.004394 -0.005430 -0.001499 -0.000945 0.010808 0.001015 0.000280 0.001727 0.002065 0.000363 0.002741 0.107015 -0.220906 -0.233866 -0.000874 0.008716 0.003172 -0.000584 -0.001298 0.000429 0.001063 0.000223 0.020909 -0.0962 0.9924 0.0765 0.3729 -0.0354 0.9272 0.9229 0.1178 -0.3666 -0.0932 -0.0726 0.1658 -12.501 -9.743 22.245 -4.461 -3.477 7.937 -4.17 -3.25 7.42 1 C 13 0.4785 0.8259 0.2982 0.8703 -0.4913 -0.0358 -0.1169 -0.2766 0.9538 -0.0451 0.0211 0.024 -6.054 2.835 3.219 -2.16 1.012 1.149 -2.019 0.946 1.074 2 C 13 0.6017 0.7641 0.2328 -0.0357 -0.2654 0.9635 0.798 -0.588 -0.1324 -0.452 0.2239 0.2281 -60.651 30.04 30.611 -21.642 10.719 10.923 -20.231 10.02 10.211 3 C 13 0.739 -0.218 0.6374 0.2727 0.962 0.0129 -0.616 0.1643 0.7704 -0.0068 0.0029 0.0038 -0.907 0.392 0.515 -0.324 0.14 0.184 -0.303 0.131 0.172 4 C 13 -0.3189 -0.6364 0.7024 0.6779 -0.6711 -0.3002 0.6623 0.3804 0.6454 -0.0147 0.0056 0.0091 -1.973 0.757 1.216 -0.704 0.27 0.434 -0.658 0.252 0.406 5 C 13 -0.5745 0.7652 -0.2905 0.7583 0.3641 -0.5408 0.3081 0.5309 0.7894 -0.0062 -7.0E-4 0.0069 -0.828 -0.095 0.923 -0.295 -0.034 0.329 -0.276 -0.032 0.308 6 C 13 0.0803 0.8934 0.442 0.953 0.0611 -0.2966 0.292 -0.4451 0.8465 -0.0066 -8.0E-4 0.0075 -3.545 -0.45 3.995 -1.265 -0.161 1.426 -1.183 -0.15 1.333 7 H 1 -0.3186 0.1943 0.9278 0.0933 0.9804 -0.1733 0.9433 -0.0314 0.3305 -0.0066 0.0015 0.0051 -3.522 0.806 2.716 -1.257 0.288 0.969 -1.175 0.269 0.906 8 H 1 -0.5137 0.8578 -0.0173 0.526 0.3308 0.7835 0.6778 0.3934 -0.6211 -0.0062 0.001 0.0053 -3.328 0.516 2.812 -1.187 0.184 1.003 -1.11 0.172 0.938 9 H 1 -0.1496 -0.3451 0.9266 0.572 0.7342 0.3658 0.8065 -0.5848 -0.0875 -0.0289 3.0E-4 0.0286 -15.44 0.183 15.258 -5.51 0.065 5.444 -5.15 0.061 5.089 10 H 1 0.7849 -0.2089 0.5834 0.222 0.9738 0.0501 -0.5785 0.0902 0.8107 -0.0055 0.002 0.0034 -2.914 1.084 1.83 -1.04 0.387 0.653 -0.972 0.362 0.61 11 H 1 0.7281 -0.6842 0.0411 0.6827 0.7293 0.0454 -0.061 -0.005 0.9981 -0.0071 0.0031 0.004 -3.77 1.64 2.13 -1.345 0.585 0.76 -1.258 0.547 0.711 12 H 1 -0.0716 -0.3469 0.9352 -0.203 0.923 0.3268 0.9765 0.1664 0.1366 -0.0038 0.0015 0.0022 -2.005 0.808 1.197 -0.716 0.288 0.427 -0.669 0.27 0.399 13 H 1 -0.1595 0.8023 -0.5752 -0.6182 0.3731 0.6918 0.7697 0.466 0.4365 -0.003 0.0012 0.0018 -1.603 0.657 0.945 -0.572 0.235 0.337 -0.535 0.219 0.315 14 H 1 0.2171 0.9722 -0.0873 -0.1151 0.1143 0.9868 0.9693 -0.2042 0.1367 -0.0041 9.0E-4 0.0032 -2.186 0.49 1.696 -0.78 0.175 0.605 -0.729 0.163 0.566 15 H 1 0.1579 0.7955 -0.585 0.7214 -0.4975 -0.4817 0.6742 0.346 0.6525 -0.004 -4.0E-4 0.0044 -2.12 -0.216 2.337 -0.757 -0.077 0.834 -0.707 -0.072 0.779 16 H 1 0.995 0.0348 -0.0936 0.0981 -0.517 0.8503 0.0188 0.8553 0.5178 -0.2353 -0.0023 0.2376 -31.576 -0.309 31.885 -11.267 -0.11 11.377 -10.532 -0.103 10.636 17 C 13 0.5129 0.8265 0.2319 -0.6609 0.2078 0.7212 0.5479 -0.5232 0.6528 -0.2333 -0.1964 0.4297 -31.311 -26.351 57.663 -11.173 -9.403 20.575 -10.444 -8.79 19.234 18 C 13 -0.5137 0.7889 0.3371 0.7965 0.2926 0.5291 -0.3188 -0.5403 0.7787 -0.2006 -0.1669 0.3676 -26.924 -22.401 49.325 -9.607 -7.993 17.6 -8.981 -7.472 16.453 19 C 13 0.9222 -0.3369 -0.1897 0.1015 -0.2626 0.9596 0.3731 0.9042 0.208 -0.0154 0.0063 0.0091 -2.073 0.851 1.221 -0.74 0.304 0.436 -0.691 0.284 0.407 20 C 13 0.7723 0.6345 -0.031 -0.5501 0.6437 -0.5319 -0.3176 0.4279 0.8462 -0.0284 0.003 0.0254 -15.164 1.615 13.549 -5.411 0.576 4.835 -5.058 0.539 4.519 21 H 1 0.8038 -0.5541 -0.2165 0.2852 0.6783 -0.6772 0.5221 0.4826 0.7032 -0.0241 0.0027 0.0215 -12.865 1.415 11.45 -4.591 0.505 4.086 -4.291 0.472 3.819 22 H 1 0.6997 0.0964 0.7079 -0.1769 0.9834 0.041 -0.6921 -0.1539 0.7052 -0.0041 9.0E-4 0.0032 -2.169 0.481 1.688 -0.774 0.172 0.602 -0.724 0.16 0.563 23 H 1 -0.0913 0.4642 0.881 -0.3786 0.8021 -0.4619 0.9211 0.3757 -0.1025 -0.0035 -9.0E-4 0.0044 -1.894 -0.468 2.362 -0.676 -0.167 0.843 -0.632 -0.156 0.788 24 H 1 0.9638 -0.0927 0.2499 0.0839 0.9954 0.0458 -0.253 -0.0231 0.9672 -0.0196 0.0061 0.0135 -2.632 0.817 1.815 -0.939 0.292 0.648 -0.878 0.273 0.605 25 C 13 0.1951 -0.6463 0.7377 0.5513 0.6944 0.4625 0.8112 -0.3165 -0.4918 -0.0018 -5.0E-4 0.0024 -0.972 -0.286 1.258 -0.347 -0.102 0.449 -0.324 -0.095 0.42 26 H 1 -0.4737 -0.2192 0.853 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3.35536 3.36105 3.36581 3.38134 3.39148 3.39802 3.41738 3.42002 3.42556 3.43693 3.45580 3.46895 3.47565 3.48353 3.50122 3.51838 3.52574 3.53192 3.53714 3.54867 3.55328 3.56782 3.57533 3.58206 3.59267 3.59970 3.61791 3.61887 3.63176 3.63448 3.65299 3.66218 3.66589 3.67650 3.68614 3.70051 3.71789 3.72583 3.73143 3.74148 3.75605 3.76323 3.76843 3.77868 3.78512 3.79922 3.81412 3.81569 3.82943 3.84027 3.84678 3.85603 3.86113 3.88571 3.89305 3.89993 3.90499 3.92111 3.93034 3.94465 3.95930 3.96171 3.97954 3.97976 3.98344 4.00000 4.01709 4.01929 4.02772 4.03336 4.05044 4.05791 4.06404 4.06983 4.07439 4.08512 4.10498 4.10859 4.12277 4.13925 4.14957 4.15389 4.16585 4.17124 4.18069 4.19051 4.19358 4.20201 4.20543 4.21792 4.23723 4.25694 4.26917 4.27241 4.28345 4.29054 4.29499 4.30809 4.31639 4.33055 4.33956 4.34252 4.35120 4.36601 4.37000 4.37506 4.39651 4.40829 4.41992 4.42699 4.44390 4.45446 4.45770 4.46961 4.47756 4.48365 4.51037 4.52256 4.53090 4.54499 4.55562 4.56640 4.57991 4.59249 4.60412 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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)|(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=-503.8471003 S2=0.382993 S2-1=0. S2A=0.048668 RMSD=3.387e-09 Dipole=-1.3221599,-0.0369661,0.1093206 Quadrupole=-3.7876866,2.2175914,1.5700952,0.0405904,2.012747,-1.1432415 PG=C01 [X(C11H16O1)] 0 -1.041229 -0.023341 -0.497595 0 -1.485006 -1.392491 -0.049342 0 -2.648658 -0.878685 -0.769703 0 -3.676118 -0.038357 -0.070528 0 -2.90911 0.843232 0.922852 0 -1.575687 1.199832 0.254803 0 -0.776181 0.090779 -1.553552 0 -1.558323 -1.521132 1.037228 0 -0.919662 -2.205058 -0.517065 0 -2.806682 -1.192109 -1.80393 0 -4.445038 -0.648111 0.438681 0 -4.204302 0.582583 -0.811849 0 -2.720677 0.284615 1.853195 0 -3.477105 1.739114 1.213167 0 -1.721913 2.018341 -0.467771 0 -0.847671 1.562537 0.994549 0 0.909472 0.003782 -0.135733 0 1.553656 1.102664 -0.603264 0 1.492653 -1.01286 0.533761 0 2.928944 1.220505 -0.004412 0 1.251508 1.666703 -1.490698 0 0.991205 -1.631407 1.282557 0 2.879285 1.470277 1.074273 0 3.543356 1.979159 -0.50798 0 2.994382 -1.145586 0.370572 0 3.409477 -1.345186 1.381596 0 3.282215 -1.999803 -0.266714 0 3.607589 -0.015434 -0.195519