Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 36 36 478 (5D, 7F) def2TZVPP 60 C1[X(C10H12)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5427,.2053,.0144;1.3883,1.3119,-.0211;1.0003,-1.0242,.0336;2.76,1.0407,-.0427;1.0146,2.3415,-.0336;2.346,-1.3629,.0141;3.2345,-.2794,-.0253;3.4733,1.8681,-.0733;2.7184,-2.3909,.0299;4.312,-.4648,-.0413;-1.343,.535,.033;-3.2347,.8545,.0824;-1.8888,-.9007,.1211;-1.1604,1.1454,.9204;-1.2424,1.0051,-.9488;-3.3598,-.6187,-.2098;-3.5312,1.5909,-.6721;-3.4752,1.1723,1.1031;-1.7488,-1.2766,1.1455;-1.3544,-1.5867,-.5553;-4.0972,-1.164,.3974;-3.5819,-.8092,-1.27; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_752_C-TS-benzyne-fo_tight_redo_stableSP/Gau-69523.inp" -scrdir="/fast/scratch/foo/job_752_C-TS-benzyne-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 12 12 12 12 1 12 12 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 540 A 478 A 714 540 469.2527234280 22 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 -0.0123710986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5427,.2053,.0144;1.3883,1.3119,-.0211;1.0003,-1.0242,.0336;2.76,1.0407,-.0427;1.0146,2.3415,-.0336;2.346,-1.3629,.0141;3.2345,-.2794,-.0253;3.4733,1.8681,-.0733;2.7184,-2.3909,.0298;4.312,-.4648,-.0413;-1.3429,.535,.033;-3.2347,.8545,.0824;-1.8889,-.9007,.1211;-1.1604,1.1454,.9204;-1.2424,1.0051,-.9488;-3.3598,-.6187,-.2098;-3.5312,1.5908,-.6721;-3.4752,1.1723,1.1031;-1.7488,-1.2766,1.1455;-1.3544,-1.5867,-.5553;-4.0972,-1.164,.3974;-3.5819,-.8092,-1.27; 0.000000 1.393179 0.000000 1.312007 2.368791 0.000000 2.370153 1.398460 2.714124 0.000000 2.188230 1.095380 3.366417 2.176909 0.000000 2.389771 2.841320 1.387862 2.439625 3.936692 0.000000 2.735324 2.437327 2.355861 1.402812 3.434678 1.401775 0.000000 3.370600 2.158528 3.806959 1.092848 2.504217 3.423117 2.161231 0.000000 3.387298 3.934771 2.195404 3.432556 5.030145 1.093458 2.174357 4.326579 0.000000 3.828735 3.421227 3.359472 2.162130 4.329900 2.162097 1.093434 2.479240 2.500868 0.000000 1.914374 2.840119 2.814564 4.134720 2.970796 4.148593 4.649671 4.998466 5.005533 5.743089 0.000000 3.833403 4.646708 4.633234 5.998910 4.503374 6.005492 6.568670 6.785902 6.780477 7.662098 1.919168 0.000000 2.673388 3.956697 2.893069 5.040607 4.354897 4.261365 5.162943 6.037913 4.843137 6.218239 1.538459 2.212125 0.000000 2.145982 2.722152 3.187800 4.038380 2.659191 4.405441 4.715868 4.793861 5.323850 5.784839 1.092373 2.255973 2.314245 0.000000 2.180455 2.806362 3.180080 4.103913 2.778055 4.405851 4.748206 4.873344 5.308359 5.816825 1.093207 2.248337 2.279108 1.876257 0.000000 3.994848 5.129057 4.385628 6.342998 5.284734 5.758497 6.605575 7.272807 6.335833 7.675152 2.336147 1.507115 1.533844 3.037506 2.768725 0.000000 4.357495 4.970192 5.279241 6.346495 4.651305 6.613374 7.049110 7.035470 7.443391 8.132533 2.529894 1.095136 3.087710 2.890505 2.378634 2.263859 0.000000 4.273619 4.993664 5.098822 6.340979 4.776681 6.442004 6.957018 7.081614 7.225545 8.039222 2.469329 1.095762 2.788892 2.322106 3.037006 2.223654 1.824778 0.000000 2.954015 4.231142 2.976126 5.206823 4.702830 4.249136 5.215207 6.216482 4.737344 6.228998 2.164263 2.807080 1.100177 2.502510 3.138224 2.205684 3.834402 2.996498 0.000000 2.671050 4.026084 2.491438 4.908546 4.616733 3.750597 4.800761 5.955998 4.192442 5.799140 2.201743 3.146702 1.101689 3.111135 2.623850 2.253470 3.853408 3.854853 1.773236 0.000000 4.852851 6.032887 5.112299 7.216337 6.213198 6.457644 7.396918 8.168667 6.934877 8.449553 3.256544 2.217577 2.241064 3.772428 3.829702 1.099911 3.008889 2.518572 2.467228 2.934142 0.000000 4.437542 5.546370 4.768872 6.719290 5.708158 6.090666 6.949358 7.640437 6.624648 7.996384 2.918523 2.171969 2.193172 3.805496 2.977912 1.099819 2.473885 3.093413 3.068147 2.465261 1.780863 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;16;5;8;9;10;14;15;17;18;19;20;21;22/rA:22nC0C0C0C0H0C0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5427,.2053,.0144;1.3883,1.3119,-.0211;1.0003,-1.0242,.0336;2.76,1.0407,-.0427;1.0146,2.3415,-.0336;2.346,-1.3629,.0141;3.2345,-.2794,-.0253;3.4733,1.8681,-.0733;2.7184,-2.3909,.0298;4.312,-.4648,-.0413;-1.3429,.535,.033;-3.2347,.8545,.0824;-1.8889,-.9007,.1211;-1.1604,1.1454,.9204;-1.2424,1.0051,-.9488;-3.3598,-.6187,-.2098;-3.5312,1.5908,-.6721;-3.4752,1.1723,1.1031;-1.7488,-1.2766,1.1455;-1.3544,-1.5867,-.5553;-4.0972,-1.164,.3974;-3.5819,-.8092,-1.27; 3.8372485 0.6683881 0.5793133 -10.31546 -10.30420 -10.29425 -10.29255 -10.29103 -10.28841 -10.28792 -10.28574 -10.28442 -10.27780 -0.95416 -0.93069 -0.84072 -0.83250 -0.77927 -0.74754 -0.69010 -0.66989 -0.64211 -0.58605 -0.58174 -0.54920 -0.52989 -0.52392 -0.50672 -0.47863 -0.47110 -0.46839 -0.45163 -0.44149 -0.42136 -0.41032 -0.36201 -0.32548 -0.32146 -0.29547 0.00145 0.05796 0.08054 0.10439 0.12652 0.13443 0.14080 0.15991 0.16640 0.18164 0.18625 0.19872 0.20057 0.20200 0.20805 0.22842 0.23319 0.24221 0.24941 0.26550 0.27827 0.28143 0.28305 0.28962 0.30156 0.30497 0.31266 0.31445 0.33929 0.34394 0.35105 0.35916 0.36594 0.38266 0.39147 0.39638 0.41310 0.42305 0.43461 0.43831 0.44371 0.45459 0.45704 0.46721 0.47250 0.47778 0.48469 0.50043 0.50518 0.50909 0.51093 0.51536 0.51768 0.52399 0.53264 0.53552 0.54381 0.55288 0.56102 0.56592 0.58013 0.58605 0.58775 0.59575 0.62667 0.63954 0.64852 0.66033 0.66746 0.68076 0.71539 0.73580 0.75253 0.75623 0.76591 0.77888 0.78706 0.80448 0.82066 0.82555 0.83395 0.84317 0.85961 0.86457 0.87463 0.88157 0.89611 0.92577 0.92893 0.93755 0.95912 0.97261 0.97495 0.98296 0.99894 1.01387 1.01955 1.04323 1.05637 1.06105 1.07060 1.07383 1.08677 1.09607 1.10202 1.10618 1.12188 1.12350 1.14030 1.15495 1.16288 1.17252 1.17816 1.19654 1.21395 1.22280 1.23544 1.24871 1.25954 1.27772 1.28124 1.28831 1.29988 1.30875 1.31357 1.32364 1.34081 1.34811 1.35384 1.36459 1.38163 1.39620 1.39953 1.40886 1.41763 1.43016 1.43359 1.44643 1.45468 1.47182 1.48832 1.49186 1.51236 1.51749 1.52413 1.53708 1.54357 1.55146 1.55417 1.57208 1.59185 1.60366 1.61595 1.61923 1.62876 1.63597 1.65952 1.66192 1.68025 1.70884 1.72183 1.72668 1.73854 1.75063 1.75716 1.76345 1.77023 1.79134 1.80124 1.81695 1.83623 1.84859 1.89336 1.90323 1.93209 1.93233 1.94994 2.01135 2.04053 2.05369 2.07087 2.09640 2.11902 2.15623 2.16543 2.17827 2.20559 2.24678 2.29430 2.36236 2.37322 2.38124 2.40686 2.41803 2.43629 2.45649 2.48353 2.50035 2.52916 2.55194 2.57463 2.59128 2.61234 2.62611 2.64616 2.65296 2.66145 2.67231 2.68497 2.69597 2.71691 2.72025 2.74179 2.77187 2.78458 2.80608 2.81277 2.81799 2.82512 2.85494 2.86809 2.87996 2.88650 2.89025 2.91087 2.91815 2.92482 2.93080 2.94793 2.94913 2.97768 2.99066 3.00179 3.00754 3.02052 3.03795 3.05970 3.07784 3.09684 3.10615 3.10833 3.11919 3.12463 3.13725 3.14157 3.14462 3.16696 3.17198 3.18269 3.19652 3.21314 3.21766 3.22439 3.23689 3.25421 3.26347 3.27678 3.28211 3.28307 3.29127 3.29504 3.30486 3.30942 3.32084 3.32463 3.35322 3.36381 3.37102 3.38503 3.40497 3.41378 3.43060 3.43793 3.44335 3.45478 3.47192 3.47783 3.49905 3.51122 3.51749 3.52725 3.53993 3.57053 3.57210 3.57716 3.58261 3.59689 3.60249 3.61423 3.62964 3.64040 3.66484 3.68193 3.69509 3.70469 3.70667 3.71929 3.73623 3.75155 3.76387 3.76838 3.78719 3.79975 3.81323 3.83021 3.84929 3.85671 3.86401 3.87087 3.88168 3.89206 3.90565 3.91489 3.92940 3.93673 3.93855 3.94344 3.96381 3.96895 4.00038 4.01486 4.01653 4.03627 4.04354 4.05891 4.07145 4.09866 4.10430 4.12390 4.13213 4.14165 4.15311 4.16721 4.17126 4.18026 4.20363 4.21243 4.21673 4.22842 4.25105 4.27769 4.28257 4.28845 4.29240 4.31161 4.32872 4.33092 4.34741 4.34944 4.36746 4.37349 4.38547 4.39657 4.40638 4.42748 4.44231 4.44972 4.46829 4.46999 4.47553 4.48371 4.52880 4.53753 4.55997 4.59455 4.60278 4.62523 4.65713 4.66426 4.68743 4.69871 4.71035 4.72795 4.73479 4.75107 4.77619 4.79263 4.82044 4.82945 4.84490 4.85738 4.86249 4.87648 4.89300 4.89904 4.95245 4.97172 4.97393 4.99738 4.99922 5.01145 5.03843 5.07696 5.09004 5.11345 5.14943 5.15991 5.16355 5.19619 5.23329 5.24922 5.28189 5.31828 5.33611 5.35151 5.35867 5.38100 5.39519 5.42835 5.46396 5.46682 5.48157 5.51189 5.51962 5.56840 5.57555 5.59303 5.62474 5.67768 5.68468 5.71745 5.72445 5.76272 5.78949 5.80690 5.84475 5.87830 5.92365 5.95613 6.03994 6.06736 6.57172 22.37140 23.00890 23.13152 23.21938 23.24864 23.27835 23.53611 23.60416 23.78861 24.01106 -10.31373 -10.31091 -10.29325 -10.29269 -10.29262 -10.29190 -10.28799 -10.28528 -10.28460 -10.26891 -0.95274 -0.93588 -0.84200 -0.82687 -0.78136 -0.75586 -0.68784 -0.67009 -0.64218 -0.58518 -0.58456 -0.55299 -0.52615 -0.52207 -0.50961 -0.48177 -0.47712 -0.46270 -0.45035 -0.43969 -0.42462 -0.41192 -0.37523 -0.32407 -0.31974 -0.25722 -0.00363 0.05840 0.08335 0.10386 0.12573 0.13320 0.14045 0.15819 0.16646 0.18131 0.18592 0.19705 0.20085 0.20140 0.20638 0.22863 0.23153 0.24010 0.25356 0.26510 0.27716 0.28106 0.28186 0.29155 0.30057 0.30236 0.31240 0.31686 0.33539 0.34373 0.35068 0.35865 0.36685 0.38139 0.39368 0.39482 0.41322 0.42299 0.43391 0.43881 0.44347 0.45507 0.45769 0.46634 0.47313 0.47702 0.48374 0.50072 0.50508 0.50830 0.51098 0.51212 0.51718 0.52299 0.53015 0.53601 0.54250 0.55211 0.55964 0.56634 0.58063 0.58516 0.58995 0.59531 0.62829 0.63892 0.64751 0.66065 0.66662 0.68046 0.71586 0.73572 0.75131 0.75571 0.76687 0.77897 0.78849 0.80623 0.82173 0.82825 0.83389 0.84285 0.86013 0.86446 0.87350 0.88244 0.89561 0.92783 0.92936 0.93730 0.96049 0.97127 0.97465 0.98128 0.99677 1.00990 1.01818 1.04218 1.05544 1.06264 1.07055 1.07423 1.08605 1.09813 1.10193 1.10572 1.12200 1.12490 1.14003 1.15529 1.16162 1.17207 1.17840 1.19637 1.21473 1.22369 1.23586 1.24811 1.25925 1.27694 1.28017 1.28874 1.29634 1.30748 1.31347 1.32542 1.34081 1.34964 1.35552 1.36870 1.37926 1.39606 1.39972 1.40892 1.41791 1.42943 1.43470 1.44891 1.45689 1.47049 1.48841 1.48991 1.51140 1.51651 1.52319 1.53651 1.54234 1.55051 1.55436 1.57355 1.59492 1.60383 1.61442 1.61834 1.62909 1.63550 1.65817 1.66249 1.68077 1.71001 1.72228 1.72606 1.73877 1.74882 1.75761 1.76368 1.76867 1.79003 1.80110 1.81647 1.83500 1.84975 1.89480 1.90507 1.92863 1.93220 1.95126 2.01320 2.03997 2.05336 2.07072 2.09738 2.11894 2.15565 2.16592 2.17828 2.20503 2.24649 2.29182 2.36350 2.37002 2.38217 2.40560 2.41872 2.43736 2.45540 2.48803 2.50192 2.52603 2.55087 2.57398 2.59216 2.61233 2.62653 2.64404 2.65201 2.66118 2.67554 2.68525 2.69576 2.71761 2.71785 2.74192 2.77025 2.78673 2.80663 2.81157 2.81820 2.82477 2.85446 2.86844 2.87997 2.88560 2.88952 2.91300 2.91864 2.92579 2.93043 2.94665 2.94868 2.97649 2.98837 3.00095 3.00703 3.02054 3.03733 3.05781 3.07646 3.09729 3.10423 3.10601 3.11907 3.12488 3.13544 3.14163 3.14331 3.16627 3.16972 3.18035 3.19429 3.21268 3.21802 3.22694 3.23984 3.25331 3.26422 3.27659 3.28486 3.28712 3.28955 3.29491 3.30339 3.30773 3.31820 3.32712 3.35272 3.36314 3.37093 3.38678 3.40556 3.41350 3.42694 3.43894 3.44554 3.45643 3.47379 3.48083 3.49705 3.51125 3.52232 3.52726 3.54089 3.56939 3.57160 3.57816 3.58203 3.59861 3.60546 3.61322 3.63277 3.64137 3.66441 3.68266 3.69694 3.70428 3.70663 3.71687 3.73827 3.75402 3.76485 3.76752 3.78754 3.79936 3.81317 3.83094 3.84947 3.85629 3.86295 3.87060 3.88052 3.89190 3.90744 3.91461 3.93086 3.93517 3.93827 3.94485 3.96355 3.96894 3.99984 4.01477 4.01538 4.03473 4.04195 4.05783 4.07009 4.10037 4.10246 4.12449 4.13149 4.14015 4.15203 4.16637 4.16979 4.17959 4.20235 4.21092 4.21624 4.22674 4.25087 4.27821 4.28345 4.28721 4.29171 4.31100 4.32922 4.33252 4.34838 4.34977 4.36598 4.37419 4.38482 4.39730 4.40650 4.42793 4.44183 4.44877 4.46722 4.47026 4.47444 4.48504 4.52908 4.53811 4.55833 4.59489 4.60182 4.62554 4.65371 4.66137 4.68586 4.70057 4.71017 4.72889 4.73552 4.75363 4.77379 4.79297 4.81762 4.82844 4.84197 4.85723 4.86268 4.87786 4.89499 4.89898 4.95149 4.97082 4.97327 4.99603 4.99969 5.01045 5.03703 5.07566 5.08821 5.11425 5.14857 5.15796 5.16268 5.19356 5.23373 5.24858 5.28025 5.31745 5.33634 5.35150 5.35896 5.38075 5.39355 5.42887 5.46119 5.46521 5.48382 5.50999 5.52155 5.56662 5.57437 5.59201 5.62407 5.67968 5.68289 5.71639 5.72419 5.76093 5.78857 5.80514 5.84325 5.87758 5.92586 5.95521 6.04186 6.06841 6.57342 22.37513 23.01584 23.12986 23.21958 23.24742 23.27544 23.53487 23.60039 23.78941 24.01171 1-A. -1.6204 1.1366 0.0143 1.9793 -55.0716 -58.8015 -62.8914 -0.5241 -0.3297 -0.1316 3.8499 0.1200 -3.9699 -0.5241 -0.3297 -0.1316 9.3273 5.5496 0.3093 3.5104 -1.0103 0.3246 -14.2852 1.3621 -0.3727 0.4106 -2097.8614 -425.0182 -101.6038 1.6797 -6.9820 -3.0136 -1.2726 0.2722 0.6792 -411.3462 -392.6280 -93.2094 -4.2326 0.0840 -1.7048 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= 537 537 537 537 537 MxSgAt= 22 MxSgA2= 22. 1 open 1 0 1 -387.917445882673 -387.983455817694 -0.066009935021 -388.053472268772 -0.070016451077 -388.063061641925 -0.009589373154 -388.064334281703 -0.001272639778 -388.065135142856 -0.000800861153 -388.065441752740 -0.000306609883 -388.065556829369 -0.000115076630 -388.065649334933 -0.000092505564 -388.065680885401 -0.000031550467 -388.065690280798 -0.000009395398 -388.065726384857 -0.000036104058 -388.065732184870 -0.000005800013 -388.065732355809 -0.000000170939 -388.065732454741 -0.000000098932 -388.065732569594 -0.000000114853 -388.065732647046 -0.000000077452 -388.065732710654 -0.000000063608 -388.065732715586 -0.000000004932 -388.065732717359 -0.000000001773 -388.065732717926 -0.000000000567 -388.065732718082 -0.000000000156 -388.065732718159 -0.000000000077 -388.065732718183 -0.000000000025 -388.065732718191 -0.000000000007 -388.065732718 25 0.5439 3.857416091796e+02 -1.837786350325e+03 5.947386560978e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423886426 LenY= 64423594286 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. 0.5439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H C C H H H C C C H H C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.13963 0.04228 0.26179 -0.01615 -0.00179 0.01016 0.02779 0.00044 0.00351 0.00255 -0.04981 -0.13957 -0.06548 -0.01955 -0.01417 0.01654 0.00477 0.00540 0.00068 -0.00012 -0.00319 -0.00066 -78.48382 23.76308 147.14883 -9.07577 -4.00074 5.70893 15.61930 0.98996 7.85279 5.70071 -27.99770 -78.45379 -36.80649 -43.69000 -31.67353 9.29712 10.66132 12.05903 1.52530 -0.26276 -7.13760 -1.46439 -28.00498 8.47926 52.50636 -3.23846 -1.42756 2.03709 5.57335 0.35324 2.80207 2.03415 -9.99028 -27.99426 -13.13347 -15.58968 -11.30190 3.31744 3.80422 4.30296 0.54426 -0.09376 -2.54687 -0.52253 -26.17938 7.92651 49.08356 -3.02735 -1.33450 1.90429 5.21004 0.33021 2.61941 1.90155 -9.33903 -26.16937 -12.27733 -14.57342 -10.56515 3.10119 3.55623 4.02246 0.50878 -0.08765 -2.38085 -0.48847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.312182 -0.019979 0.137387 0.009864 -0.003130 0.090743 -0.011356 -0.000494 0.010187 0.006122 0.145021 -0.559102 0.011338 -0.005001 -0.005848 0.002565 -0.001222 0.000278 0.007241 0.015415 0.003522 0.003991 0.236530 -0.000545 0.109587 0.029296 0.003970 -0.008904 -0.001198 0.001122 -0.002726 -0.003430 -0.057620 0.280700 -0.022327 0.004751 0.003440 -0.004947 0.002504 0.029056 -0.006453 -0.011583 -0.006481 -0.004188 0.075653 0.020524 -0.246974 -0.039160 -0.000840 -0.081839 0.012554 -0.000628 -0.007461 -0.002692 -0.087402 0.278402 0.010989 0.000250 0.002408 0.002382 -0.001282 -0.029333 -0.000788 -0.003832 0.002959 0.000197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.111432 0.025679 0.534815 0.005357 -0.005988 0.007087 0.034419 -0.001818 -0.008778 -0.000125 -0.084314 -0.039636 0.007261 -0.003002 -0.003427 -0.011363 0.007736 0.001371 0.001459 0.001621 -0.003565 -0.002601 0.006357 0.000564 -0.017423 -0.000640 0.000286 -0.004004 -0.000754 0.000038 -0.000165 -0.000164 -0.005068 0.012758 -0.009212 -0.000584 0.001420 -0.000314 -0.009444 0.011863 -0.005350 0.005033 0.000401 -0.000367 -0.005867 -0.000024 -0.015174 -0.001566 0.000044 -0.001740 -0.000886 -0.000020 0.000065 -0.000010 -0.000394 0.000211 0.019434 0.004685 -0.005335 -0.002068 0.033875 -0.018453 0.004495 -0.000567 0.000807 -0.005897 0.9813 -0.1918 -0.018 0.0224 0.0209 0.9995 0.1913 0.9812 -0.0248 -0.3341 0.0757 0.2584 -44.83 10.154 34.676 -15.997 3.623 12.373 -14.954 3.387 11.567 1 C 13 0.8228 -0.5683 -0.0082 0.5655 0.8199 -0.0893 0.0575 0.0688 0.996 -0.0377 0.0172 0.0206 -5.062 2.304 2.758 -1.806 0.822 0.984 -1.688 0.768 0.92 2 C 13 -0.698 0.7161 -0.0079 0.0127 0.0234 0.9996 0.716 0.6976 -0.0255 -0.4115 -0.2476 0.6591 -55.222 -33.219 88.441 -19.705 -11.853 31.558 -18.42 -11.081 29.501 3 C 13 0.0106 0.022 0.9997 0.9683 -0.2496 -0.0048 0.2494 0.9681 -0.024 -0.0392 0.0085 0.0307 -5.26 1.139 4.122 -1.877 0.406 1.471 -1.755 0.38 1.375 4 C 13 0.8681 0.4941 -0.0473 0.0349 0.0343 0.9988 -0.4952 0.8687 -0.0125 -0.0066 -8.0E-4 0.0074 -3.497 -0.442 3.939 -1.248 -0.158 1.405 -1.166 -0.147 1.314 5 H 1 0.0223 0.0216 0.9995 -0.0714 0.9972 -0.02 0.9972 0.0709 -0.0238 -0.082 -0.0094 0.0913 -10.999 -1.258 12.257 -3.925 -0.449 4.374 -3.669 -0.42 4.089 6 C 13 0.757 -0.6535 -1.0E-4 0.0474 0.0546 0.9974 0.6517 0.755 -0.0723 -0.0411 0.0125 0.0286 -5.511 1.673 3.838 -1.966 0.597 1.369 -1.838 0.558 1.28 7 C 13 0.8384 0.5447 -0.0204 0.0102 0.0218 0.9997 -0.545 0.8383 -0.0128 -0.0017 -6.0E-4 0.0023 -0.894 -0.335 1.229 -0.319 -0.12 0.439 -0.298 -0.112 0.41 8 H 1 0.0319 0.0454 0.9985 0.4503 0.8912 -0.0549 0.8923 -0.4513 -0.008 -0.0075 -0.0072 0.0146 -3.982 -3.823 7.805 -1.421 -1.364 2.785 -1.328 -1.275 2.604 9 H 1 0.0133 0.9998 0.0163 0.0183 -0.0166 0.9997 0.9997 -0.013 -0.0185 -0.0034 -0.0027 0.0061 -1.831 -1.438 3.269 -0.653 -0.513 1.167 -0.611 -0.48 1.09 10 H 1 0.2684 0.7087 0.6524 -0.2093 -0.6182 0.7577 0.9403 -0.3399 -0.0176 -0.0899 -0.0857 0.1756 -12.066 -11.497 23.563 -4.305 -4.103 8.408 -4.025 -3.835 7.86 11 C 13 0.9988 0.047 -0.0152 0.0106 0.0972 0.9952 -0.0483 0.9942 -0.0965 -0.5612 0.2786 0.2826 -75.303 37.38 37.923 -26.87 13.338 13.532 -25.118 12.469 12.65 12 C 13 -0.2284 0.8748 -0.4273 0.8439 0.3967 0.3611 -0.4854 0.2782 0.8288 -0.0337 0.0108 0.0229 -4.524 1.451 3.074 -1.614 0.518 1.097 -1.509 0.484 1.025 13 C 13 0.9295 0.3312 -0.1622 0.3024 -0.4328 0.8493 -0.2111 0.8385 0.5024 -0.006 -0.0023 0.0083 -3.185 -1.251 4.436 -1.136 -0.446 1.583 -1.062 -0.417 1.48 14 H 1 0.9416 0.3333 0.0469 -0.2465 0.5878 0.7705 -0.2293 0.7371 -0.6357 -0.007 -0.0021 0.0091 -3.73 -1.129 4.859 -1.331 -0.403 1.734 -1.244 -0.377 1.621 15 H 1 0.5779 0.8076 0.1175 -0.1611 -0.0283 0.9865 0.8001 -0.589 0.1137 -0.0134 0.0025 0.0109 -1.795 0.334 1.461 -0.641 0.119 0.521 -0.599 0.112 0.487 16 C 13 0.319 -0.6484 0.6913 0.9474 0.238 -0.2139 -0.0258 0.7231 0.6902 -0.0374 0.0029 0.0346 -19.963 1.523 18.44 -7.123 0.543 6.58 -6.659 0.508 6.151 17 H 1 -0.2925 0.2583 0.9207 0.9543 0.1406 0.2637 -0.0614 0.9558 -0.2876 -0.0383 0.0038 0.0345 -20.424 2.005 18.419 -7.288 0.715 6.572 -6.813 0.669 6.144 18 H 1 -0.2373 0.8081 -0.5391 0.3985 0.5871 0.7046 0.8859 -0.0477 -0.4614 -0.0099 -1.0E-4 0.0099 -5.272 -0.037 5.308 -1.881 -0.013 1.894 -1.758 -0.012 1.771 19 H 1 -0.0815 0.9892 0.1221 -0.2274 -0.1377 0.964 0.9704 0.0508 0.2362 -0.0118 -0.0049 0.0167 -6.289 -2.635 8.924 -2.244 -0.94 3.184 -2.098 -0.879 2.977 20 H 1 0.3045 0.9489 -0.0833 -0.0533 0.1043 0.9931 0.951 -0.298 0.0823 -0.0077 0.003 0.0047 -4.106 1.612 2.493 -1.465 0.575 0.89 -1.37 0.538 0.832 21 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H C C H H H C C C H H C H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.13963 0.04228 0.26179 -0.01615 -0.00179 0.01016 0.02779 0.00044 0.00351 0.00255 -0.04981 -0.13957 -0.06548 -0.01955 -0.01417 0.01654 0.00477 0.00540 0.00068 -0.00012 -0.00319 -0.00066 -78.48382 23.76308 147.14883 -9.07577 -4.00074 5.70893 15.61930 0.98996 7.85279 5.70071 -27.99770 -78.45379 -36.80649 -43.69000 -31.67353 9.29712 10.66132 12.05903 1.52530 -0.26276 -7.13760 -1.46439 -28.00498 8.47926 52.50636 -3.23846 -1.42756 2.03709 5.57335 0.35324 2.80207 2.03415 -9.99028 -27.99426 -13.13347 -15.58968 -11.30190 3.31744 3.80422 4.30296 0.54426 -0.09376 -2.54687 -0.52253 -26.17938 7.92651 49.08356 -3.02735 -1.33450 1.90429 5.21004 0.33021 2.61941 1.90155 -9.33903 -26.16937 -12.27733 -14.57342 -10.56515 3.10119 3.55623 4.02246 0.50878 -0.08765 -2.38085 -0.48847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.312182 -0.019979 0.137387 0.009864 -0.003130 0.090743 -0.011356 -0.000494 0.010187 0.006122 0.145021 -0.559102 0.011338 -0.005001 -0.005848 0.002565 -0.001222 0.000278 0.007241 0.015415 0.003522 0.003991 0.236530 -0.000545 0.109587 0.029296 0.003970 -0.008904 -0.001198 0.001122 -0.002726 -0.003430 -0.057620 0.280700 -0.022327 0.004751 0.003440 -0.004947 0.002504 0.029056 -0.006453 -0.011583 -0.006481 -0.004188 0.075653 0.020524 -0.246974 -0.039160 -0.000840 -0.081839 0.012554 -0.000628 -0.007461 -0.002692 -0.087402 0.278402 0.010989 0.000250 0.002408 0.002382 -0.001282 -0.029333 -0.000788 -0.003832 0.002959 0.000197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.111432 0.025679 0.534815 0.005357 -0.005988 0.007087 0.034419 -0.001818 -0.008778 -0.000125 -0.084314 -0.039636 0.007261 -0.003002 -0.003427 -0.011363 0.007736 0.001371 0.001459 0.001621 -0.003565 -0.002601 0.006357 0.000564 -0.017423 -0.000640 0.000286 -0.004004 -0.000754 0.000038 -0.000165 -0.000164 -0.005068 0.012758 -0.009212 -0.000584 0.001420 -0.000314 -0.009444 0.011863 -0.005350 0.005033 0.000401 -0.000367 -0.005867 -0.000024 -0.015174 -0.001566 0.000044 -0.001740 -0.000886 -0.000020 0.000065 -0.000010 -0.000394 0.000211 0.019434 0.004685 -0.005335 -0.002068 0.033875 -0.018453 0.004495 -0.000567 0.000807 -0.005897 0.9813 -0.1918 -0.018 0.0224 0.0209 0.9995 0.1913 0.9812 -0.0248 -0.3341 0.0757 0.2584 -44.83 10.154 34.676 -15.997 3.623 12.373 -14.954 3.387 11.567 1 C 13 0.8228 -0.5683 -0.0082 0.5655 0.8199 -0.0893 0.0575 0.0688 0.996 -0.0377 0.0172 0.0206 -5.062 2.304 2.758 -1.806 0.822 0.984 -1.688 0.768 0.92 2 C 13 -0.698 0.7161 -0.0079 0.0127 0.0234 0.9996 0.716 0.6976 -0.0255 -0.4115 -0.2476 0.6591 -55.222 -33.219 88.441 -19.705 -11.853 31.558 -18.42 -11.081 29.501 3 C 13 0.0106 0.022 0.9997 0.9683 -0.2496 -0.0048 0.2494 0.9681 -0.024 -0.0392 0.0085 0.0307 -5.26 1.139 4.122 -1.877 0.406 1.471 -1.755 0.38 1.375 4 C 13 0.8681 0.4941 -0.0473 0.0349 0.0343 0.9988 -0.4952 0.8687 -0.0125 -0.0066 -8.0E-4 0.0074 -3.497 -0.442 3.939 -1.248 -0.158 1.405 -1.166 -0.147 1.314 5 H 1 0.0223 0.0216 0.9995 -0.0714 0.9972 -0.02 0.9972 0.0709 -0.0238 -0.082 -0.0094 0.0913 -10.999 -1.258 12.257 -3.925 -0.449 4.374 -3.669 -0.42 4.089 6 C 13 0.757 -0.6535 -1.0E-4 0.0474 0.0546 0.9974 0.6517 0.755 -0.0723 -0.0411 0.0125 0.0286 -5.511 1.673 3.838 -1.966 0.597 1.369 -1.838 0.558 1.28 7 C 13 0.8384 0.5447 -0.0204 0.0102 0.0218 0.9997 -0.545 0.8383 -0.0128 -0.0017 -6.0E-4 0.0023 -0.894 -0.335 1.229 -0.319 -0.12 0.439 -0.298 -0.112 0.41 8 H 1 0.0319 0.0454 0.9985 0.4503 0.8912 -0.0549 0.8923 -0.4513 -0.008 -0.0075 -0.0072 0.0146 -3.982 -3.823 7.805 -1.421 -1.364 2.785 -1.328 -1.275 2.604 9 H 1 0.0133 0.9998 0.0163 0.0183 -0.0166 0.9997 0.9997 -0.013 -0.0185 -0.0034 -0.0027 0.0061 -1.831 -1.438 3.269 -0.653 -0.513 1.167 -0.611 -0.48 1.09 10 H 1 0.2684 0.7087 0.6524 -0.2093 -0.6182 0.7577 0.9403 -0.3399 -0.0176 -0.0899 -0.0857 0.1756 -12.066 -11.497 23.563 -4.305 -4.103 8.408 -4.025 -3.835 7.86 11 C 13 0.9988 0.047 -0.0152 0.0106 0.0972 0.9952 -0.0483 0.9942 -0.0965 -0.5612 0.2786 0.2826 -75.303 37.38 37.923 -26.87 13.338 13.532 -25.118 12.469 12.65 12 C 13 -0.2284 0.8748 -0.4273 0.8439 0.3967 0.3611 -0.4854 0.2782 0.8288 -0.0337 0.0108 0.0229 -4.524 1.451 3.074 -1.614 0.518 1.097 -1.509 0.484 1.025 13 C 13 0.9295 0.3312 -0.1622 0.3024 -0.4328 0.8493 -0.2111 0.8385 0.5024 -0.006 -0.0023 0.0083 -3.185 -1.251 4.436 -1.136 -0.446 1.583 -1.062 -0.417 1.48 14 H 1 0.9416 0.3333 0.0469 -0.2465 0.5878 0.7705 -0.2293 0.7371 -0.6357 -0.007 -0.0021 0.0091 -3.73 -1.129 4.859 -1.331 -0.403 1.734 -1.244 -0.377 1.621 15 H 1 0.5779 0.8076 0.1175 -0.1611 -0.0283 0.9865 0.8001 -0.589 0.1137 -0.0134 0.0025 0.0109 -1.795 0.334 1.461 -0.641 0.119 0.521 -0.599 0.112 0.487 16 C 13 0.319 -0.6484 0.6913 0.9474 0.238 -0.2139 -0.0258 0.7231 0.6902 -0.0374 0.0029 0.0346 -19.963 1.523 18.44 -7.123 0.543 6.58 -6.659 0.508 6.151 17 H 1 -0.2925 0.2583 0.9207 0.9543 0.1406 0.2637 -0.0614 0.9558 -0.2876 -0.0383 0.0038 0.0345 -20.424 2.005 18.419 -7.288 0.715 6.572 -6.813 0.669 6.144 18 H 1 -0.2373 0.8081 -0.5391 0.3985 0.5871 0.7046 0.8859 -0.0477 -0.4614 -0.0099 -1.0E-4 0.0099 -5.272 -0.037 5.308 -1.881 -0.013 1.894 -1.758 -0.012 1.771 19 H 1 -0.0815 0.9892 0.1221 -0.2274 -0.1377 0.964 0.9704 0.0508 0.2362 -0.0118 -0.0049 0.0167 -6.289 -2.635 8.924 -2.244 -0.94 3.184 -2.098 -0.879 2.977 20 H 1 0.3045 0.9489 -0.0833 -0.0533 0.1043 0.9931 0.951 -0.298 0.0823 -0.0077 0.003 0.0047 -4.106 1.612 2.493 -1.465 0.575 0.89 -1.37 0.538 0.832 21 H 1 PT19942.800S Sat Jun 20 03:08:43 2026 -10.31546 -10.30420 -10.29425 -10.29255 -10.29103 -10.28841 -10.28792 -10.28574 -10.28442 -10.27780 -0.95416 -0.93069 -0.84072 -0.83250 -0.77927 -0.74754 -0.69010 -0.66989 -0.64211 -0.58605 -0.58174 -0.54920 -0.52989 -0.52392 -0.50672 -0.47863 -0.47110 -0.46839 -0.45163 -0.44149 -0.42136 -0.41032 -0.36201 -0.32548 -0.32146 -0.29547 0.00145 0.05796 0.08054 0.10439 0.12652 0.13443 0.14080 0.15991 0.16640 0.18164 0.18625 0.19872 0.20057 0.20200 0.20805 0.22842 0.23319 0.24221 0.24941 0.26550 0.27827 0.28143 0.28305 0.28962 0.30156 0.30497 0.31266 0.31445 0.33929 0.34394 0.35105 0.35916 0.36594 0.38266 0.39147 0.39638 0.41310 0.42305 0.43461 0.43831 0.44371 0.45459 0.45704 0.46721 0.47250 0.47778 0.48469 0.50043 0.50518 0.50909 0.51093 0.51536 0.51768 0.52399 0.53264 0.53552 0.54381 0.55288 0.56102 0.56592 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2.17827 2.20559 2.24678 2.29430 2.36236 2.37322 2.38124 2.40686 2.41803 2.43629 2.45649 2.48353 2.50035 2.52916 2.55194 2.57463 2.59128 2.61234 2.62611 2.64616 2.65296 2.66145 2.67231 2.68497 2.69597 2.71691 2.72025 2.74179 2.77187 2.78458 2.80608 2.81277 2.81799 2.82512 2.85494 2.86809 2.87996 2.88650 2.89025 2.91087 2.91815 2.92482 2.93080 2.94793 2.94913 2.97768 2.99066 3.00179 3.00754 3.02052 3.03795 3.05970 3.07784 3.09684 3.10615 3.10833 3.11919 3.12463 3.13725 3.14157 3.14462 3.16696 3.17198 3.18269 3.19652 3.21314 3.21766 3.22439 3.23689 3.25421 3.26347 3.27678 3.28211 3.28307 3.29127 3.29504 3.30486 3.30942 3.32084 3.32463 3.35322 3.36381 3.37102 3.38503 3.40497 3.41378 3.43060 3.43793 3.44335 3.45478 3.47192 3.47783 3.49905 3.51122 3.51749 3.52725 3.53993 3.57053 3.57210 3.57716 3.58261 3.59689 3.60249 3.61423 3.62964 3.64040 3.66484 3.68193 3.69509 3.70469 3.70667 3.71929 3.73623 3.75155 3.76387 3.76838 3.78719 3.79975 3.81323 3.83021 3.84929 3.85671 3.86401 3.87087 3.88168 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-388.0657327 S2=0.543856 S2-1=0. S2A=0.063931 RMSD=7.016e-09 Dipole=-0.6375054,0.4471858,0.005607 Quadrupole=2.8623292,0.0892189,-2.9515481,-0.3896799,-0.2451249,-0.0978744 PG=C01 [X(C10H12)] 0 0.542725 0.205257 0.014448 0 1.388306 1.311909 -0.021064 0 1.000251 -1.024241 0.033591 0 2.760036 1.040657 -0.042701 0 1.01455 2.341475 -0.033578 0 2.346016 -1.36291 0.01407 0 3.234481 -0.279374 -0.025328 0 3.473296 1.868087 -0.073287 0 2.718414 -2.39088 0.029845 0 4.311964 -0.464775 -0.041296 0 -1.342947 0.534987 0.03304 0 -3.234681 0.854542 0.082382 0 -1.888853 -0.900664 0.121069 0 -1.16042 1.14535 0.920407 0 -1.242441 1.005081 -0.948801 0 -3.359794 -0.618671 -0.209825 0 -3.531158 1.590848 -0.672123 0 -3.47517 1.17228 1.103118 0 -1.748804 -1.276569 1.145506 0 -1.354358 -1.586673 -0.555263 0 -4.097173 -1.164007 0.39737 0 -3.581948 -0.809168 -1.269995