Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 42 42 540 (5D, 7F) def2TZVPP 66 C1[X(C12H12)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1444,-.0087,-.2358;1.0162,-1.2734,-.3858;.7025,.4352,1.1341;1.0504,.8114,-.9732;1.6669,-.7931,.9594;2.0242,-.3857,-1.1772;.68,-2.2986,-.5921;1.71,1.3224,.3395;.1514,.6694,2.0543;2.6636,.0877,.1742;1.9403,-1.4686,1.7766;2.589,-.6447,-2.0824;2.0417,2.3429,.572;3.7431,.1207,.362;-1.843,-.1282,-.5362;-2.5028,1.1602,-.1103;-2.4661,-1.0112,.5198;-1.8348,-.4313,-1.5836;-3.4243,.0073,.0263;-2.7163,1.908,-.881;-2.0878,1.6024,.8107;-2.0507,-.8784,1.532;-2.6553,-2.0615,.2722;-4.2533,-.2041,-.6493; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_763_D-TS-BCB-cubene-fo_tight_redo_stableSP/Gau-81323.inp" -scrdir="/fast/scratch/foo/job_763_D-TS-BCB-cubene-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 12 12 1 12 1 12 1 1 1 1 12 12 12 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 612 A 540 A 816 612 672.1424036642 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 -0.0165162750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1444,-.0087,-.2358;1.0161,-1.2734,-.3858;.7025,.4352,1.1341;1.0504,.8114,-.9732;1.6669,-.7931,.9594;2.0242,-.3857,-1.1772;.68,-2.2986,-.5921;1.71,1.3224,.3395;.1514,.6694,2.0544;2.6636,.0877,.1743;1.9403,-1.4686,1.7766;2.5889,-.6447,-2.0824;2.0417,2.3429,.572;3.7431,.1207,.362;-1.843,-.1282,-.5362;-2.5028,1.1602,-.1103;-2.4661,-1.0112,.5198;-1.8348,-.4313,-1.5836;-3.4243,.0073,.0263;-2.7163,1.908,-.881;-2.0878,1.6024,.8107;-2.0507,-.8784,1.532;-2.6554,-2.0615,.2722;-4.2533,-.2041,-.6493; 0.000000 1.543285 0.000000 1.544389 2.308184 0.000000 1.427286 2.166251 2.168657 0.000000 2.088469 1.569623 1.571420 2.586376 0.000000 2.135850 1.559049 2.786157 1.556569 2.204222 0.000000 2.378449 1.098407 3.233191 3.155066 2.376427 2.410102 0.000000 2.133993 2.783125 1.559949 1.555424 2.204880 2.305792 3.878174 0.000000 2.388491 3.236776 1.097985 3.161418 2.373783 3.881206 4.011453 2.407588 0.000000 2.554118 2.209149 2.210827 2.107757 1.544523 1.568199 3.196274 1.568804 3.191303 0.000000 3.066928 2.359666 2.359965 3.681243 1.094921 3.147151 2.808482 3.147699 2.801516 2.347916 0.000000 3.128861 2.397356 3.882052 2.391155 3.181886 1.097890 2.932642 3.241561 4.978084 2.373693 3.998886 0.000000 3.127677 3.879026 2.397633 2.390744 3.181998 3.241146 4.975192 1.097943 2.927709 2.372948 3.998631 4.033736 0.000000 3.650255 3.152621 3.152774 3.083862 2.345704 2.362204 4.018178 2.361783 4.008185 1.096205 2.788735 2.809450 2.806587 0.000000 2.013599 3.083674 3.096301 3.073424 3.872822 3.928481 3.328561 3.936390 3.365238 4.567382 4.632411 4.722272 4.735562 5.663346 0.000000 2.896588 4.287372 3.513979 3.673126 4.727189 4.901260 4.725005 4.239842 3.459915 5.284206 5.496542 5.750922 4.745168 6.349389 1.508906 0.000000 2.896663 3.607572 3.536846 4.232807 4.162010 4.840854 3.576467 4.787242 3.468445 5.257393 4.604831 5.697254 5.618954 6.313441 1.510985 2.261308 0.000000 2.431548 3.204940 3.817654 3.200225 4.342769 3.880637 3.285407 4.397660 4.288487 4.857445 5.159258 4.456871 5.231632 5.933195 1.090403 2.269382 2.271374 0.000000 3.578372 4.639745 4.294258 4.654961 5.237511 5.593669 4.748071 5.309280 4.163716 6.090185 5.832671 6.405502 5.969074 7.176111 1.683777 1.482271 1.482901 2.304488 0.000000 3.503386 4.929228 4.232919 3.924145 5.467653 5.274550 5.414156 4.628637 4.286460 5.776650 6.336210 6.008721 4.993840 6.816341 2.242189 1.094887 3.247558 2.596720 2.222009 0.000000 2.945143 4.397303 3.041838 3.695452 4.456291 4.981256 4.984560 3.837141 2.725999 5.027422 5.156502 5.940644 4.202153 6.032899 2.206571 1.102644 2.656804 3.151601 2.223927 1.830346 0.000000 2.949559 3.638559 3.076339 4.329898 3.762386 4.918038 3.739619 4.517523 2.741791 5.000075 4.041749 5.885913 5.295823 5.994531 2.209824 2.656571 1.102117 3.154885 2.222211 3.745597 2.583796 0.000000 3.508690 3.812353 4.272197 4.851558 4.556660 5.177637 3.453653 5.523744 4.302492 5.737580 4.871801 5.920658 6.446011 6.760932 2.247487 3.247959 1.095563 2.602889 2.220699 4.134080 3.746497 1.830938 0.000000 4.421449 5.383292 5.305578 5.409764 6.163103 6.302302 5.359797 6.234478 5.241542 6.971838 6.770847 7.004567 6.899676 8.066614 2.414100 2.283889 2.283103 2.602630 1.090144 2.622394 3.175573 3.172439 2.617774 0.000000 C12H12 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;19;7;9;11;12;13;14;18;20;21;22;23;24/rA:24nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1444,-.0087,-.2358;1.0161,-1.2734,-.3858;.7025,.4352,1.1341;1.0504,.8114,-.9732;1.6669,-.7931,.9594;2.0242,-.3857,-1.1772;.68,-2.2986,-.5921;1.71,1.3224,.3395;.1514,.6694,2.0544;2.6636,.0877,.1743;1.9403,-1.4686,1.7766;2.5889,-.6447,-2.0824;2.0417,2.3429,.572;3.7431,.1207,.362;-1.843,-.1282,-.5362;-2.5028,1.1602,-.1103;-2.4661,-1.0112,.5198;-1.8348,-.4313,-1.5836;-3.4243,.0073,.0263;-2.7163,1.908,-.881;-2.0878,1.6024,.8107;-2.0507,-.8784,1.532;-2.6554,-2.0615,.2722;-4.2533,-.2041,-.6493; 2.5387908 0.6989164 0.6717016 -10.32301 -10.30914 -10.30794 -10.30498 -10.29963 -10.29475 -10.29420 -10.29400 -10.29380 -10.28914 -10.28913 -10.26132 -1.07031 -1.01114 -0.84043 -0.82391 -0.82112 -0.78873 -0.69685 -0.66938 -0.65472 -0.65049 -0.61536 -0.60786 -0.59509 -0.53436 -0.53320 -0.52797 -0.52184 -0.50919 -0.50413 -0.45727 -0.44588 -0.43451 -0.41173 -0.40556 -0.36604 -0.35819 -0.34943 -0.34255 -0.32396 -0.23621 0.01505 0.10767 0.11313 0.11460 0.12444 0.13423 0.14569 0.15573 0.16676 0.17342 0.17712 0.18507 0.18558 0.19066 0.19361 0.20973 0.22429 0.22646 0.23204 0.24374 0.24984 0.25573 0.26229 0.27042 0.27293 0.27853 0.28136 0.29380 0.30252 0.30287 0.31786 0.32160 0.32594 0.33931 0.34078 0.35351 0.35879 0.37128 0.38718 0.39947 0.40835 0.41202 0.41725 0.43396 0.43980 0.44725 0.45059 0.46293 0.47379 0.48077 0.48366 0.48834 0.48979 0.49347 0.49784 0.49959 0.50001 0.50431 0.51040 0.51603 0.52236 0.52894 0.53355 0.53894 0.54540 0.55091 0.55274 0.56483 0.56785 0.57094 0.58667 0.59053 0.60307 0.61485 0.62503 0.65937 0.67799 0.68788 0.69016 0.70194 0.71321 0.72705 0.74022 0.75422 0.76171 0.81044 0.81660 0.83018 0.84154 0.87509 0.88424 0.88963 0.89620 0.90279 0.91018 0.92292 0.93013 0.93137 0.95125 0.95671 0.97172 0.98421 0.99208 1.00340 1.01348 1.01563 1.02043 1.02863 1.03642 1.04811 1.05725 1.06091 1.07736 1.08157 1.09009 1.09212 1.11084 1.11757 1.12916 1.14097 1.14872 1.15527 1.16400 1.18043 1.18174 1.19251 1.20519 1.21242 1.22099 1.23013 1.24081 1.24889 1.25700 1.26033 1.26828 1.27502 1.27898 1.28649 1.29058 1.29808 1.30620 1.30935 1.31814 1.32459 1.32765 1.34392 1.34615 1.36904 1.37112 1.39338 1.40448 1.41864 1.43145 1.43618 1.44754 1.46342 1.47590 1.48705 1.49136 1.49674 1.51996 1.52288 1.53647 1.55081 1.58014 1.58565 1.60007 1.61062 1.62891 1.63440 1.63692 1.64559 1.65802 1.67866 1.68723 1.69909 1.70248 1.71736 1.73130 1.73279 1.74609 1.75901 1.76469 1.78188 1.79331 1.80143 1.82350 1.83622 1.86152 1.87100 1.89163 1.89996 1.91224 1.92613 1.94380 1.94885 1.97420 2.03651 2.07067 2.12185 2.12810 2.14500 2.16858 2.17681 2.18427 2.20871 2.22503 2.23328 2.25762 2.26832 2.27443 2.30684 2.32193 2.37174 2.40851 2.42109 2.42923 2.46345 2.47449 2.48698 2.49301 2.49853 2.51034 2.51609 2.52346 2.56016 2.59219 2.62486 2.63123 2.64516 2.64860 2.65838 2.66845 2.67937 2.68416 2.70131 2.71151 2.72531 2.73388 2.75226 2.75987 2.77590 2.80636 2.82492 2.83776 2.84338 2.84948 2.85738 2.86192 2.86569 2.88205 2.88713 2.89639 2.91722 2.92417 2.94020 2.94968 2.96571 2.97797 2.99083 3.02690 3.04244 3.05249 3.06653 3.07181 3.08643 3.10441 3.11136 3.11963 3.12682 3.13676 3.15680 3.15947 3.17210 3.18431 3.19551 3.19984 3.20620 3.21530 3.21754 3.22583 3.24599 3.24863 3.26004 3.27490 3.29033 3.29315 3.30412 3.31055 3.32066 3.32848 3.34278 3.35056 3.35928 3.36628 3.37189 3.37729 3.39753 3.40123 3.40931 3.41319 3.42569 3.43580 3.44756 3.45670 3.46660 3.47033 3.47907 3.49409 3.49912 3.52483 3.52642 3.54051 3.55104 3.56818 3.58710 3.61031 3.61872 3.62480 3.63301 3.64529 3.66763 3.66918 3.68036 3.69316 3.70873 3.71614 3.71895 3.72482 3.73144 3.74339 3.74600 3.76403 3.76994 3.77356 3.78108 3.78489 3.79026 3.80203 3.81105 3.82042 3.82846 3.84631 3.86393 3.86783 3.87521 3.89286 3.90188 3.90940 3.91902 3.92509 3.93371 3.93537 3.94475 3.95741 3.97545 3.98163 3.98544 4.00945 4.02198 4.03748 4.04531 4.05419 4.06033 4.06211 4.07635 4.07757 4.10131 4.11662 4.12021 4.12288 4.13338 4.15598 4.16988 4.17341 4.18228 4.19671 4.21152 4.21930 4.23281 4.24129 4.24392 4.25506 4.26264 4.27139 4.28211 4.28817 4.29946 4.30600 4.31898 4.32782 4.33139 4.35963 4.36578 4.37434 4.37674 4.38768 4.39181 4.40944 4.45401 4.46032 4.48445 4.49725 4.51873 4.53805 4.55327 4.58764 4.59305 4.59995 4.61758 4.62265 4.63554 4.64579 4.64772 4.67223 4.70310 4.72974 4.74504 4.76590 4.77721 4.78828 4.80009 4.82194 4.82623 4.83990 4.85889 4.88196 4.88545 4.90248 4.92457 4.92682 4.94761 4.97361 4.99008 5.01626 5.02628 5.03610 5.06296 5.06793 5.08108 5.09019 5.10022 5.11902 5.12799 5.12958 5.15390 5.17007 5.18618 5.22160 5.22372 5.24793 5.29113 5.29345 5.30649 5.34271 5.37016 5.39828 5.41077 5.42985 5.43247 5.46203 5.47643 5.49363 5.50057 5.51796 5.53711 5.53800 5.54410 5.56065 5.58098 5.61008 5.61718 5.64648 5.67440 5.70925 5.74651 5.75509 5.81635 5.83812 5.89519 5.90418 5.91947 5.93088 5.98073 5.98588 6.39759 22.63106 22.96103 23.10778 23.13438 23.15977 23.38175 23.50174 23.54970 23.59526 23.71833 23.76766 24.24351 -10.32199 -10.31242 -10.30807 -10.30516 -10.29968 -10.29728 -10.29440 -10.29384 -10.29352 -10.28887 -10.28884 -10.25705 -1.06929 -1.01478 -0.83960 -0.82481 -0.81790 -0.78997 -0.70043 -0.67200 -0.65408 -0.65009 -0.61488 -0.60841 -0.59479 -0.53379 -0.53282 -0.52699 -0.52148 -0.51080 -0.50742 -0.45793 -0.44849 -0.43713 -0.41092 -0.39926 -0.36601 -0.35743 -0.34768 -0.33974 -0.32952 -0.22394 0.01147 0.10787 0.11244 0.11494 0.12426 0.13431 0.14574 0.15591 0.16492 0.17331 0.17704 0.18544 0.18559 0.19081 0.19151 0.20964 0.22425 0.22608 0.23172 0.24351 0.24973 0.25623 0.26196 0.27026 0.27287 0.27833 0.28234 0.29499 0.30142 0.30283 0.31751 0.32181 0.32564 0.33914 0.34062 0.35331 0.35902 0.37016 0.38352 0.39821 0.40854 0.41242 0.41784 0.43407 0.43992 0.44737 0.45087 0.46144 0.47369 0.48062 0.48386 0.48788 0.49013 0.49354 0.49771 0.49986 0.50006 0.50410 0.51057 0.51614 0.52216 0.52906 0.53382 0.53827 0.54546 0.55014 0.55259 0.56432 0.56763 0.57131 0.58564 0.59013 0.60231 0.61478 0.62556 0.65971 0.67821 0.68825 0.68974 0.70187 0.71305 0.72729 0.74144 0.75429 0.76177 0.81111 0.81868 0.83090 0.84175 0.87504 0.88407 0.88985 0.89712 0.90278 0.91011 0.92245 0.92969 0.93126 0.95001 0.95643 0.97153 0.98387 0.99080 1.00337 1.01342 1.01564 1.01960 1.02823 1.03660 1.04865 1.05787 1.06227 1.07711 1.08116 1.09080 1.09190 1.11048 1.11780 1.12928 1.13978 1.14809 1.15505 1.16358 1.18024 1.18160 1.19185 1.20500 1.21275 1.22046 1.23003 1.24113 1.24837 1.25707 1.26028 1.26818 1.27547 1.27925 1.28654 1.29114 1.29820 1.30586 1.30926 1.31816 1.32439 1.32776 1.34351 1.34715 1.36877 1.37200 1.39421 1.40418 1.41928 1.43138 1.43621 1.44767 1.46323 1.47636 1.48761 1.49143 1.49688 1.51906 1.52246 1.53623 1.54979 1.57994 1.58486 1.59916 1.60967 1.62927 1.63603 1.63825 1.64616 1.65826 1.67933 1.68665 1.69898 1.70100 1.71717 1.73121 1.73199 1.74493 1.75913 1.76500 1.78432 1.79259 1.80043 1.82279 1.83581 1.86139 1.87057 1.89185 1.90041 1.91198 1.92768 1.94446 1.94953 1.97428 2.03512 2.07131 2.12192 2.12695 2.14466 2.16838 2.17682 2.18297 2.20980 2.22507 2.23393 2.25725 2.26847 2.27286 2.30668 2.32190 2.37181 2.40873 2.42173 2.43091 2.46188 2.47421 2.48789 2.49296 2.49921 2.51001 2.51648 2.52359 2.55983 2.59148 2.62434 2.63076 2.64507 2.64857 2.65826 2.66906 2.68076 2.68440 2.70072 2.71066 2.72566 2.73194 2.75155 2.76000 2.77430 2.80594 2.82576 2.83795 2.84358 2.84842 2.85777 2.86149 2.86580 2.88181 2.88717 2.89548 2.91640 2.92244 2.94047 2.95003 2.96634 2.97806 2.99127 3.02719 3.04122 3.05180 3.06746 3.07201 3.08690 3.10395 3.11124 3.11967 3.12707 3.13588 3.15580 3.16181 3.17294 3.18160 3.19582 3.20015 3.20555 3.21507 3.21632 3.22572 3.24607 3.24926 3.25992 3.27499 3.28963 3.29245 3.30353 3.30997 3.32062 3.32852 3.34288 3.35107 3.35978 3.36630 3.37268 3.37703 3.39730 3.40084 3.40816 3.41317 3.42592 3.43496 3.44664 3.45698 3.46757 3.47064 3.47873 3.49446 3.49909 3.52429 3.52718 3.54025 3.55100 3.56881 3.58643 3.61085 3.61939 3.62581 3.63309 3.64629 3.66875 3.67059 3.68076 3.69364 3.70884 3.71702 3.71882 3.72500 3.73139 3.74387 3.74656 3.76447 3.77001 3.77295 3.78033 3.78490 3.79034 3.80212 3.81030 3.82080 3.82824 3.84697 3.86362 3.86668 3.87540 3.89338 3.90259 3.90971 3.91943 3.92546 3.93381 3.93534 3.94515 3.95660 3.97569 3.98187 3.98603 4.00902 4.02168 4.03757 4.04603 4.05418 4.06089 4.06242 4.07516 4.07703 4.10173 4.11545 4.11927 4.12235 4.13364 4.15630 4.17025 4.17324 4.18460 4.19931 4.21083 4.21907 4.23251 4.23986 4.24351 4.25468 4.26359 4.27261 4.28254 4.28859 4.29958 4.30748 4.31769 4.32842 4.33199 4.35925 4.36467 4.37337 4.37595 4.38767 4.39158 4.40856 4.45357 4.45951 4.48421 4.49579 4.51898 4.53772 4.55318 4.58791 4.59344 4.59856 4.61787 4.62239 4.63486 4.64541 4.64785 4.67166 4.70278 4.73043 4.74541 4.76528 4.77772 4.78811 4.79960 4.82097 4.82565 4.83959 4.85891 4.88247 4.88486 4.90229 4.92389 4.92629 4.94812 4.97348 4.98748 5.01424 5.02576 5.03756 5.06150 5.06870 5.08084 5.08993 5.10026 5.11957 5.12826 5.12981 5.15584 5.16921 5.18537 5.22185 5.22403 5.24767 5.29108 5.29460 5.30512 5.34206 5.36964 5.39902 5.41098 5.42918 5.43230 5.46266 5.47577 5.49406 5.50095 5.51812 5.53704 5.53750 5.54385 5.56173 5.58152 5.61005 5.61707 5.64608 5.67392 5.70955 5.74649 5.75381 5.81589 5.83877 5.89586 5.90438 5.91935 5.93043 5.98124 5.98639 6.39850 22.63403 22.96217 23.10646 23.13031 23.16014 23.38225 23.50146 23.54957 23.59569 23.71780 23.76807 24.24389 1-A. -0.8193 -1.5216 0.8895 1.9436 -67.7887 -70.3853 -71.7928 -0.3664 4.9521 2.0441 2.2003 -0.3964 -1.8039 -0.3664 4.9521 2.0441 9.0933 -5.3965 6.0438 -5.4590 -4.2472 -12.2924 -3.0743 -5.7686 3.9640 2.3899 -1846.1872 -407.8864 -335.5641 15.1819 65.3995 2.1383 5.5935 9.7057 8.2647 -371.3972 -363.9710 -129.1715 -1.4100 11.2647 -10.1411 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= 610 610 610 610 610 MxSgAt= 24 MxSgA2= 24. 1 open 1 0 1 -463.939627021304 -464.008338067360 -0.068711046056 -464.087953687290 -0.079615619930 -464.093159720653 -0.005206033364 -464.095567077816 -0.002407357163 -464.096462242242 -0.000895164426 -464.097205726199 -0.000743483957 -464.097573202693 -0.000367476494 -464.097882467022 -0.000309264329 -464.098054939462 -0.000172472440 -464.098116853862 -0.000061914400 -464.098172445343 -0.000055591481 -464.098195961336 -0.000023515993 -464.098199038424 -0.000003077088 -464.098198598224 0.000000440200 -464.098206468169 -0.000007869945 -464.098216158423 -0.000009690254 -464.098226598553 -0.000010440130 -464.098232618289 -0.000006019736 -464.098237254790 -0.000004636502 -464.098183694218 0.000053560572 -464.098183280987 0.000000413231 -464.098183104413 0.000000176574 -464.098184235613 -0.000001131199 -464.098185398326 -0.000001162713 -464.098186084487 -0.000000686161 -464.098183104520 0.000002979967 -464.098178929240 0.000004175280 -464.098199678513 -0.000020749273 -464.098199773494 -0.000000094981 -464.098199800181 -0.000000026687 -464.098199816269 -0.000000016088 -464.098199824863 -0.000000008594 -464.098199837913 -0.000000013049 -464.098199846676 -0.000000008764 -464.098199855964 -0.000000009288 -464.098199868106 -0.000000012142 -464.098199877690 -0.000000009584 -464.098199880884 -0.000000003193 -464.098199881378 -0.000000000494 -464.098199881436 -0.000000000058 -464.098199881453 -0.000000000017 -464.098199881457 -0.000000000004 -464.098199881 43 0.2078 4.614617427510e+02 -2.420300889482e+03 8.226150594601e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423715306 LenY= 64423340150 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. 0.2078 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 C C H C H C H H H H C C C H C H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 13 1 1 1 1 1 -0.09944 0.01528 0.01405 0.09148 0.00062 -0.00606 -0.00127 -0.00698 -0.00168 0.02243 0.00053 -0.00017 0.00002 0.00437 -0.03872 0.00247 0.00341 -0.00244 -0.01592 -0.00008 -0.00324 -0.00332 -0.00009 0.00372 -55.89597 8.59016 7.89770 51.42162 0.34758 -3.40432 -2.83045 -3.92592 -3.75989 12.60798 1.18351 -0.37235 0.03794 9.75569 -21.76667 1.38711 1.91649 -5.46195 -8.94964 -0.17166 -7.24586 -7.42219 -0.19575 8.32295 -19.94507 3.06518 2.81809 18.34851 0.12403 -1.21475 -1.00998 -1.40087 -1.34162 4.49884 0.42230 -0.13287 0.01354 3.48107 -7.76689 0.49495 0.68385 -1.94896 -3.19345 -0.06125 -2.58550 -2.64842 -0.06985 2.96983 -18.64489 2.86537 2.63439 17.15241 0.11594 -1.13556 -0.94414 -1.30955 -1.25416 4.20557 0.39477 -0.12420 0.01265 3.25415 -7.26058 0.46269 0.63927 -1.82191 -2.98528 -0.05726 -2.41696 -2.47577 -0.06530 2.77624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.243967 -0.012937 -0.015136 -0.108896 -0.008806 -0.003058 -0.000575 -0.010473 0.000818 -0.005905 -0.001145 0.000778 -0.001869 0.002261 0.126112 -0.013078 -0.010098 -0.000202 -0.010890 0.002349 -0.001511 -0.002303 0.000994 -0.009100 0.124235 0.010187 -0.001922 -0.000638 0.003522 0.007549 0.000735 -0.013887 -0.000468 -0.000735 0.000550 0.000408 0.000624 -0.001348 -0.061522 0.005844 0.010043 -0.002803 0.138534 -0.003320 -0.000865 0.001759 -0.003707 0.017936 0.119732 0.002750 0.017058 0.109534 0.005284 -0.004491 -0.000161 0.024360 -0.000350 0.006640 0.000594 -0.001186 0.001245 -0.000913 -0.064590 0.007234 0.000055 0.003005 -0.127644 0.000970 0.002376 0.000545 0.002713 -0.008836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.021819 -0.005803 -0.005905 -0.136517 0.000095 -0.032345 0.002833 -0.013745 -0.001126 -0.011435 0.000203 -0.004480 0.002421 -0.000112 0.013708 0.011260 -0.000905 0.002222 0.058657 -0.000047 -0.002203 0.000456 0.000807 -0.003122 -0.054729 0.008552 0.005261 0.168334 -0.000695 0.021357 0.001234 0.032764 -0.002640 0.013661 -0.000352 -0.002716 0.003253 0.001109 0.026699 0.017714 0.017423 0.002172 0.221187 -0.000193 -0.003826 -0.003864 0.000143 -0.009186 -0.024349 -0.015370 -0.013283 -0.230449 -0.004211 -0.018843 -0.000588 -0.012428 -0.001169 -0.011748 -0.000488 0.002810 0.004225 -0.000847 -0.001124 -0.006857 0.004298 0.002105 -0.075860 0.003098 -0.001627 0.001492 0.000398 -0.008540 0.9866 0.0666 0.1489 -0.1507 0.7211 0.6762 -0.0624 -0.6896 0.7215 -0.2537 0.106 0.1477 -34.044 14.219 19.825 -12.148 5.074 7.074 -11.356 4.743 6.613 1 C 13 0.8971 -0.0568 -0.4383 0.3617 0.664 0.6544 -0.2538 0.7455 -0.6162 -0.0167 -0.0081 0.0249 -2.247 -1.09 3.337 -0.802 -0.389 1.191 -0.75 -0.363 1.113 2 C 13 0.9364 0.3508 -0.0077 -0.3007 0.8138 0.4973 0.1808 -0.4634 0.8675 -0.0174 -0.0079 0.0252 -2.334 -1.054 3.388 -0.833 -0.376 1.209 -0.778 -0.352 1.13 3 C 13 0.9094 0.3419 -0.2369 -0.1107 0.7478 0.6546 0.401 -0.5691 0.7179 -0.2041 -0.1822 0.3862 -27.385 -24.446 51.83 -9.771 -8.723 18.494 -9.135 -8.154 17.289 4 C 13 0.9986 0.0101 0.0521 -0.0406 0.7773 0.6279 -0.0342 -0.6291 0.7766 -0.0088 1.0E-4 0.0087 -1.186 0.016 1.171 -0.423 0.006 0.418 -0.396 0.005 0.391 5 C 13 0.8023 0.5386 -0.2575 -0.0791 0.5234 0.8484 -0.5917 0.6603 -0.4625 -0.0316 -0.0181 0.0497 -4.244 -2.43 6.674 -1.514 -0.867 2.381 -1.416 -0.81 2.226 6 C 13 0.7342 -0.5601 -0.3836 0.2331 -0.3227 0.9173 0.6376 0.7629 0.1064 -0.0034 4.0E-4 0.003 -1.804 0.192 1.612 -0.644 0.068 0.575 -0.602 0.064 0.538 7 H 1 0.8411 0.3533 -0.4096 -0.1763 0.8949 0.4099 0.5114 -0.2725 0.815 -0.0322 -0.0169 0.0491 -4.321 -2.264 6.585 -1.542 -0.808 2.35 -1.441 -0.755 2.197 8 C 13 0.5557 0.4869 0.674 -0.2651 0.8721 -0.4114 0.788 -0.0499 -0.6136 -0.0034 4.0E-4 0.0029 -1.799 0.227 1.572 -0.642 0.081 0.561 -0.6 0.076 0.524 9 H 1 0.8613 0.4041 -0.3079 -0.1169 0.7474 0.654 0.4944 -0.5273 0.691 -0.0162 -0.0092 0.0254 -2.168 -1.238 3.406 -0.773 -0.442 1.215 -0.723 -0.413 1.136 10 C 13 0.9828 -0.0652 0.173 -0.0687 0.7401 0.669 -0.1716 -0.6693 0.7229 -0.0012 1.0E-4 0.0011 -0.651 0.048 0.603 -0.232 0.017 0.215 -0.217 0.016 0.201 11 H 1 0.6398 0.7555 -0.1413 0.4157 -0.1856 0.8904 0.6464 -0.6284 -0.4328 -0.0039 -0.003 0.007 -2.087 -1.622 3.709 -0.745 -0.579 1.323 -0.696 -0.541 1.237 12 H 1 0.7766 0.1535 -0.611 -0.4748 0.7801 -0.4074 0.4142 0.6065 0.6787 -0.0039 -0.0031 0.007 -2.108 -1.63 3.738 -0.752 -0.582 1.334 -0.703 -0.544 1.247 13 H 1 -0.1505 0.7315 0.6651 -0.294 -0.6754 0.6763 0.9439 -0.0937 0.3167 -0.0021 -5.0E-4 0.0026 -1.118 -0.293 1.411 -0.399 -0.105 0.503 -0.373 -0.098 0.471 14 H 1 -0.1513 0.3875 0.9094 -0.0112 0.9192 -0.3936 0.9884 0.0697 0.1347 -0.0695 -0.0612 0.1307 -9.328 -8.214 17.541 -3.328 -2.931 6.259 -3.111 -2.74 5.851 15 C 13 0.8064 -0.3591 -0.4698 0.331 0.9325 -0.1445 0.49 -0.039 0.8709 -0.0284 0.0109 0.0175 -3.813 1.463 2.349 -1.36 0.522 0.838 -1.272 0.488 0.784 16 C 13 0.7913 0.0987 -0.6034 -0.3899 0.8416 -0.3736 0.471 0.5309 0.7045 -0.0235 0.0086 0.0149 -3.153 1.148 2.005 -1.125 0.41 0.715 -1.052 0.383 0.669 17 C 13 -0.4272 0.8943 -0.133 0.7715 0.2838 -0.5694 0.4715 0.3458 0.8112 -0.0042 -0.001 0.0052 -2.229 -0.527 2.756 -0.795 -0.188 0.983 -0.743 -0.176 0.919 18 H 1 -0.5973 0.2055 0.7753 -0.032 0.9597 -0.279 0.8014 0.1915 0.5667 -0.3182 0.1586 0.1595 -42.694 21.287 21.407 -15.234 7.596 7.639 -14.241 7.101 7.141 19 C 13 -0.0066 0.8857 -0.4642 0.8762 0.2288 0.4241 -0.4818 0.404 0.7776 -0.0049 0.0022 0.0027 -2.637 1.197 1.44 -0.941 0.427 0.514 -0.88 0.399 0.48 20 H 1 0.7271 0.5097 0.4599 -0.4608 0.8589 -0.2235 -0.509 -0.0494 0.8594 -0.0055 7.0E-4 0.0047 -2.922 0.395 2.527 -1.042 0.141 0.902 -0.975 0.132 0.843 21 H 1 0.7959 -0.176 0.5793 0.4045 0.8665 -0.2926 -0.4505 0.4672 0.7608 -0.0052 0.0015 0.0037 -2.783 0.783 2.0 -0.993 0.279 0.714 -0.928 0.261 0.667 22 H 1 -0.1621 0.9852 -0.0562 0.9801 0.1541 -0.125 0.1145 0.0753 0.9906 -0.0039 0.0011 0.0028 -2.061 0.588 1.472 -0.735 0.21 0.525 -0.687 0.196 0.491 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 C C H C H C H H H H C C C H C H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 13 1 1 1 1 1 -0.09944 0.01528 0.01405 0.09148 0.00062 -0.00606 -0.00127 -0.00698 -0.00168 0.02243 0.00053 -0.00017 0.00002 0.00437 -0.03872 0.00247 0.00341 -0.00244 -0.01592 -0.00008 -0.00324 -0.00332 -0.00009 0.00372 -55.89597 8.59016 7.89770 51.42162 0.34758 -3.40432 -2.83045 -3.92592 -3.75989 12.60798 1.18351 -0.37235 0.03794 9.75569 -21.76667 1.38711 1.91649 -5.46195 -8.94964 -0.17166 -7.24586 -7.42219 -0.19575 8.32295 -19.94507 3.06518 2.81809 18.34851 0.12403 -1.21475 -1.00998 -1.40087 -1.34162 4.49884 0.42230 -0.13287 0.01354 3.48107 -7.76689 0.49495 0.68385 -1.94896 -3.19345 -0.06125 -2.58550 -2.64842 -0.06985 2.96983 -18.64489 2.86537 2.63439 17.15241 0.11594 -1.13556 -0.94414 -1.30955 -1.25416 4.20557 0.39477 -0.12420 0.01265 3.25415 -7.26058 0.46269 0.63927 -1.82191 -2.98528 -0.05726 -2.41696 -2.47577 -0.06530 2.77624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.243967 -0.012937 -0.015136 -0.108896 -0.008806 -0.003058 -0.000575 -0.010473 0.000818 -0.005905 -0.001145 0.000778 -0.001869 0.002261 0.126112 -0.013078 -0.010098 -0.000202 -0.010890 0.002349 -0.001511 -0.002303 0.000994 -0.009100 0.124235 0.010187 -0.001922 -0.000638 0.003522 0.007549 0.000735 -0.013887 -0.000468 -0.000735 0.000550 0.000408 0.000624 -0.001348 -0.061522 0.005844 0.010043 -0.002803 0.138534 -0.003320 -0.000865 0.001759 -0.003707 0.017936 0.119732 0.002750 0.017058 0.109534 0.005284 -0.004491 -0.000161 0.024360 -0.000350 0.006640 0.000594 -0.001186 0.001245 -0.000913 -0.064590 0.007234 0.000055 0.003005 -0.127644 0.000970 0.002376 0.000545 0.002713 -0.008836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.021819 -0.005803 -0.005905 -0.136517 0.000095 -0.032345 0.002833 -0.013745 -0.001126 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-2.334 -1.054 3.388 -0.833 -0.376 1.209 -0.778 -0.352 1.13 3 C 13 0.9094 0.3419 -0.2369 -0.1107 0.7478 0.6546 0.401 -0.5691 0.7179 -0.2041 -0.1822 0.3862 -27.385 -24.446 51.83 -9.771 -8.723 18.494 -9.135 -8.154 17.289 4 C 13 0.9986 0.0101 0.0521 -0.0406 0.7773 0.6279 -0.0342 -0.6291 0.7766 -0.0088 1.0E-4 0.0087 -1.186 0.016 1.171 -0.423 0.006 0.418 -0.396 0.005 0.391 5 C 13 0.8023 0.5386 -0.2575 -0.0791 0.5234 0.8484 -0.5917 0.6603 -0.4625 -0.0316 -0.0181 0.0497 -4.244 -2.43 6.674 -1.514 -0.867 2.381 -1.416 -0.81 2.226 6 C 13 0.7342 -0.5601 -0.3836 0.2331 -0.3227 0.9173 0.6376 0.7629 0.1064 -0.0034 4.0E-4 0.003 -1.804 0.192 1.612 -0.644 0.068 0.575 -0.602 0.064 0.538 7 H 1 0.8411 0.3533 -0.4096 -0.1763 0.8949 0.4099 0.5114 -0.2725 0.815 -0.0322 -0.0169 0.0491 -4.321 -2.264 6.585 -1.542 -0.808 2.35 -1.441 -0.755 2.197 8 C 13 0.5557 0.4869 0.674 -0.2651 0.8721 -0.4114 0.788 -0.0499 -0.6136 -0.0034 4.0E-4 0.0029 -1.799 0.227 1.572 -0.642 0.081 0.561 -0.6 0.076 0.524 9 H 1 0.8613 0.4041 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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)|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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-464.0981999 S2=0.207789 S2-1=0. S2A=0.007522 RMSD=8.337e-09 Dipole=-0.3223313,-0.5986435,0.3499368 Quadrupole=1.6358425,-0.2946976,-1.3411449,-0.2723829,3.6817885,1.5197203 PG=C01 [X(C12H12)] 0 0.144448 -0.008735 -0.235839 0 1.016147 -1.2734 -0.385808 0 0.702517 0.435217 1.134053 0 1.050432 0.811412 -0.973198 0 1.66693 -0.793097 0.959371 0 2.024244 -0.38566 -1.177195 0 0.679995 -2.298564 -0.592058 0 1.709993 1.32242 0.339507 0 0.151356 0.6694 2.054352 0 2.663583 0.087712 0.174253 0 1.940284 -1.468605 1.776572 0 2.588948 -0.644713 -2.082382 0 2.041691 2.342918 0.571972 0 3.743083 0.120731 0.362015 0 -1.843033 -0.128189 -0.536225 0 -2.502806 1.160238 -0.110253 0 -2.466051 -1.011211 0.519803 0 -1.834782 -0.431316 -1.583614 0 -3.424273 0.007252 0.026306 0 -2.716257 1.907985 -0.881026 0 -2.087805 1.602395 0.810668 0 -2.050651 -0.878402 1.531962 0 -2.655351 -2.061512 0.272231 0 -4.253287 -0.204078 -0.649334