Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 29 29 388 (5D, 7F) def2TZVPP 48 C1[X(C8H10)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;15;5;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1093,-.1096,0;-.4944,1.1505,.0001;-.6397,-1.2042,-.0001;-1.8908,1.2,.0001;.0968,2.073,.0001;-2.0249,-1.2296,-.0001;-2.6517,.0234,0;-2.3962,2.1688,.0001;-2.6131,-2.1511,-.0001;-3.7433,.0831,0;1.9743,-.13,0;1.9853,.4056,.9503;2.0516,-1.2145,-.0002;1.9853,.4058,-.9502;3.9396,-.0029,0;4.2652,-.5124,.9134;4.2652,-.5122,-.9135;4.1727,1.0675,.0002; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_750_A-TS-benzyne-fo_tight_redo_stableSP/Gau-67243.inp" -scrdir="/fast/scratch/foo/job_750_A-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 12 12 12 12 1 12 12 1 1 1 12 1 1 1 12 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 1 1 1 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 438 A 388 A 578 438 319.1673444645 18 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 -0.0081164061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;11;15;5;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1093,-.1096,0;-.4944,1.1505,.0001;-.6397,-1.2041,-.0001;-1.8908,1.2,.0001;.0968,2.073,.0001;-2.0249,-1.2296,-.0001;-2.6517,.0234,0;-2.3962,2.1688,.0001;-2.6131,-2.1512,-.0001;-3.7433,.0831,0;1.9743,-.13,0;1.9853,.4056,.9503;2.0516,-1.2145,-.0002;1.9853,.4058,-.9502;3.9396,-.0029,0;4.2652,-.5124,.9134;4.2652,-.5122,-.9135;4.1727,1.0675,.0002; 0.000000 1.397243 0.000000 1.326317 2.359162 0.000000 2.390677 1.397292 2.710187 0.000000 2.182559 1.095638 3.358858 2.170906 0.000000 2.410225 2.829749 1.385399 2.433296 3.925386 0.000000 2.764162 2.433968 2.356887 1.401140 3.428537 1.401065 0.000000 3.386489 2.157220 3.802895 1.092709 2.494836 3.418655 2.160554 0.000000 3.402844 3.922994 2.188833 3.428077 5.018632 1.093249 2.174909 4.325402 0.000000 3.857359 3.419726 3.359902 2.163101 4.325031 2.162405 1.093213 2.482934 2.503805 0.000000 1.865090 2.781022 2.826071 4.087509 2.894442 4.147567 4.628483 4.938139 5.012862 5.721492 0.000000 2.165138 2.758049 3.222568 4.069183 2.692477 4.433774 4.748731 4.817577 5.346486 5.815771 1.090901 0.000000 2.234616 3.474985 2.691362 4.623038 3.824715 4.076535 4.863480 5.588336 4.757824 5.938379 1.087227 1.879443 0.000000 2.165143 2.757972 3.222640 4.069137 2.692330 4.433834 4.748741 4.817503 5.346570 5.815782 1.090902 1.900507 1.879442 0.000000 3.831811 4.581578 4.734266 5.953219 4.367620 6.089338 6.591339 6.697637 6.895858 7.683351 1.969454 2.211179 2.243309 2.211179 0.000000 4.274095 5.123782 5.036923 6.454664 4.989334 6.396349 6.997430 7.238546 7.129515 8.082306 2.495743 2.458044 2.495416 3.084457 1.095372 0.000000 4.274097 5.123741 5.036970 6.454635 4.989255 6.396391 6.997437 7.238497 7.129578 8.082314 2.495744 3.084457 2.495418 2.458042 1.095373 1.826829 0.000000 4.230477 4.667856 5.321642 6.064981 4.198070 6.609609 6.903796 6.660561 7.510443 7.976950 2.503437 2.475041 3.115513 2.475044 1.095473 1.827215 1.827216 0.000000 C8H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;11;15;5;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1093,-.1096,0;-.4944,1.1505,.0001;-.6397,-1.2041,-.0001;-1.8908,1.2,.0001;.0968,2.073,.0001;-2.0249,-1.2296,-.0001;-2.6517,.0234,0;-2.3962,2.1688,.0001;-2.6131,-2.1512,-.0001;-3.7433,.0831,0;1.9743,-.13,0;1.9853,.4056,.9503;2.0516,-1.2145,-.0002;1.9853,.4058,-.9502;3.9396,-.0029,0;4.2652,-.5124,.9134;4.2652,-.5122,-.9135;4.1727,1.0675,.0002; 5.6297268 0.9846652 0.8479290 -10.31467 -10.29691 -10.29563 -10.29461 -10.29068 -10.29021 -10.28886 -10.28762 -0.95739 -0.85505 -0.83833 -0.81131 -0.73704 -0.69397 -0.66499 -0.58528 -0.54724 -0.53829 -0.52794 -0.51742 -0.47823 -0.47640 -0.46676 -0.45455 -0.45231 -0.40041 -0.33066 -0.32473 -0.30489 0.00044 0.05435 0.07496 0.10457 0.13744 0.15972 0.16726 0.17294 0.18114 0.18764 0.19000 0.19719 0.20881 0.22412 0.24150 0.24739 0.26556 0.27446 0.27740 0.30065 0.30201 0.30893 0.31517 0.32056 0.32615 0.34483 0.35814 0.37014 0.37709 0.38282 0.39453 0.41273 0.42763 0.43725 0.44664 0.44825 0.45608 0.46963 0.48321 0.49526 0.50041 0.50953 0.51409 0.52157 0.52864 0.54429 0.54743 0.55073 0.56415 0.56565 0.57271 0.58490 0.59909 0.61023 0.63863 0.64786 0.66240 0.66834 0.71992 0.72866 0.74744 0.76080 0.76136 0.78881 0.79824 0.79991 0.80704 0.82387 0.84408 0.86766 0.87123 0.89982 0.90994 0.92641 0.93507 0.93856 0.96809 0.96847 0.97371 0.99144 1.02313 1.05080 1.05756 1.07028 1.07255 1.08183 1.09345 1.09422 1.10216 1.13385 1.13985 1.15798 1.17571 1.18210 1.21052 1.24239 1.24590 1.26129 1.28564 1.28976 1.30652 1.31946 1.32287 1.33718 1.35723 1.36183 1.37210 1.38480 1.39057 1.41148 1.42951 1.43128 1.44281 1.45937 1.47204 1.47640 1.49241 1.49936 1.51522 1.52074 1.52899 1.52937 1.53740 1.54948 1.55678 1.55982 1.58996 1.60650 1.61400 1.63966 1.64187 1.65762 1.66906 1.69679 1.71557 1.71810 1.75978 1.77112 1.81148 1.82075 1.88116 1.88927 1.89966 1.90295 1.94527 2.02320 2.03531 2.05054 2.07247 2.11493 2.14556 2.17078 2.21301 2.30622 2.32344 2.34282 2.37303 2.37519 2.41104 2.43801 2.45458 2.49149 2.49647 2.51111 2.56328 2.58977 2.60226 2.63207 2.65596 2.66692 2.69734 2.69939 2.75142 2.76144 2.76923 2.77404 2.81431 2.82234 2.82369 2.86261 2.86603 2.86979 2.88281 2.89680 2.90144 2.90495 2.91750 2.95523 2.97367 2.98353 2.99484 3.00767 3.02538 3.02739 3.03001 3.06808 3.06991 3.09148 3.10985 3.11983 3.12077 3.13784 3.15654 3.16640 3.18772 3.19369 3.20157 3.22215 3.22612 3.24102 3.24551 3.25689 3.27426 3.27679 3.27833 3.29627 3.30605 3.32703 3.34366 3.35109 3.39645 3.39999 3.42850 3.43534 3.44707 3.45264 3.46773 3.48697 3.50336 3.51279 3.53399 3.54945 3.56125 3.57376 3.57432 3.59177 3.59738 3.62542 3.63248 3.63997 3.68082 3.68107 3.69562 3.72920 3.73655 3.75057 3.76275 3.78664 3.79471 3.80293 3.82873 3.83571 3.86683 3.88217 3.89216 3.89707 3.91721 3.92787 3.92917 3.93165 3.95556 3.98227 3.98363 3.98810 4.00964 4.01391 4.02862 4.04437 4.04479 4.07595 4.09355 4.10166 4.11754 4.13063 4.15833 4.16140 4.17603 4.18472 4.19181 4.22411 4.25515 4.28282 4.28958 4.30914 4.31693 4.32316 4.35863 4.36833 4.38215 4.40011 4.40944 4.42866 4.43005 4.44143 4.47682 4.49164 4.53274 4.59610 4.61644 4.66592 4.66984 4.67536 4.68969 4.72710 4.73079 4.73130 4.77637 4.78055 4.80120 4.83504 4.85034 4.85880 4.86670 4.89968 4.95997 4.99317 5.00036 5.01775 5.03580 5.11191 5.13520 5.17587 5.19347 5.20696 5.21330 5.24655 5.31942 5.33331 5.34287 5.35617 5.36649 5.37481 5.37884 5.41075 5.46861 5.47465 5.51018 5.56721 5.57803 5.63078 5.63111 5.63689 5.64805 5.67956 5.71105 5.90162 5.94795 6.03971 6.05183 6.19643 6.56365 22.34550 22.95502 23.09867 23.22464 23.25965 23.53914 23.84442 24.16675 -10.31292 -10.30083 -10.29901 -10.29581 -10.29535 -10.28912 -10.28836 -10.27818 -0.95418 -0.85941 -0.83234 -0.81823 -0.74894 -0.69071 -0.66026 -0.58195 -0.54729 -0.54361 -0.52485 -0.51892 -0.48281 -0.47904 -0.47336 -0.45145 -0.45043 -0.41943 -0.32813 -0.32351 -0.25957 -0.00884 0.05437 0.07856 0.10271 0.13704 0.15906 0.16562 0.17198 0.18111 0.18616 0.18953 0.19446 0.20788 0.22392 0.24130 0.24361 0.26561 0.27631 0.27820 0.29780 0.30166 0.30440 0.31556 0.31983 0.32349 0.34371 0.35596 0.36635 0.37825 0.38432 0.39397 0.41332 0.42652 0.43941 0.44684 0.44782 0.45484 0.47131 0.48321 0.49439 0.49729 0.51007 0.51369 0.51996 0.52872 0.53756 0.54365 0.54865 0.56328 0.56544 0.57042 0.58681 0.60231 0.60765 0.63882 0.64672 0.66100 0.66566 0.72016 0.72777 0.74684 0.75913 0.76127 0.78672 0.79947 0.80053 0.81174 0.82348 0.84396 0.86759 0.87123 0.89929 0.91570 0.92699 0.93745 0.93787 0.96695 0.96894 0.97154 0.98959 1.00977 1.05016 1.05925 1.06903 1.07322 1.08174 1.09393 1.09832 1.10114 1.13314 1.14308 1.15831 1.17734 1.18265 1.21205 1.23862 1.24444 1.26353 1.28263 1.29022 1.30568 1.32350 1.32688 1.33913 1.35796 1.36144 1.37287 1.38522 1.39054 1.41202 1.42883 1.43368 1.44164 1.46087 1.47181 1.47460 1.49220 1.49682 1.51474 1.51788 1.52866 1.53003 1.53700 1.55059 1.55612 1.55850 1.58889 1.59870 1.61600 1.63728 1.64090 1.65654 1.66571 1.69731 1.71615 1.71946 1.75860 1.76953 1.81222 1.82010 1.88423 1.88642 1.89552 1.90291 1.94727 2.02229 2.03749 2.05181 2.07395 2.11561 2.14576 2.17022 2.21254 2.30496 2.32428 2.34218 2.37333 2.37706 2.40934 2.43412 2.45513 2.49056 2.49631 2.51124 2.56448 2.58408 2.60552 2.63060 2.65576 2.67233 2.69304 2.70140 2.75217 2.76251 2.76939 2.77078 2.81540 2.82107 2.82191 2.86094 2.86856 2.87228 2.88469 2.89262 2.90191 2.90497 2.91447 2.95474 2.97100 2.97773 2.99401 3.00644 3.02403 3.02420 3.03145 3.06011 3.07383 3.09111 3.10872 3.12156 3.12239 3.13559 3.15315 3.16852 3.17705 3.18600 3.20529 3.21883 3.22197 3.23451 3.24191 3.26237 3.27697 3.28082 3.28267 3.29356 3.30742 3.32723 3.34882 3.34893 3.39730 3.40587 3.43080 3.43530 3.45122 3.45373 3.47214 3.49145 3.50767 3.51359 3.53297 3.55009 3.55088 3.56916 3.57548 3.58957 3.60357 3.62413 3.63653 3.63762 3.67594 3.68696 3.69741 3.73593 3.74215 3.75277 3.75507 3.78730 3.79438 3.80221 3.83025 3.83430 3.86842 3.88235 3.89012 3.90040 3.91776 3.92695 3.92947 3.93138 3.95252 3.98088 3.98090 3.98492 4.00718 4.01232 4.02698 4.04290 4.04332 4.07342 4.08855 4.10120 4.11660 4.12910 4.15795 4.16035 4.17400 4.18216 4.19150 4.22466 4.25495 4.28329 4.29090 4.30957 4.32115 4.32387 4.36055 4.36904 4.37995 4.39980 4.40980 4.42198 4.43253 4.44095 4.47991 4.48892 4.53662 4.59479 4.61452 4.66156 4.66982 4.67796 4.68408 4.72976 4.73209 4.73378 4.77487 4.77876 4.80099 4.83438 4.85191 4.85960 4.86772 4.90112 4.95970 4.99296 5.00174 5.01046 5.02740 5.11433 5.13449 5.17278 5.19476 5.20538 5.21134 5.24601 5.31869 5.32680 5.34148 5.35464 5.36359 5.37298 5.37369 5.41022 5.45884 5.47764 5.51165 5.56469 5.57806 5.62519 5.62967 5.63601 5.64426 5.68037 5.71251 5.90455 5.94526 6.04233 6.05276 6.19418 6.56543 22.35058 22.96521 23.09464 23.22419 23.26075 23.52707 23.84497 24.16786 1-A. 1.0162 0.8995 0.0001 1.3571 -43.8115 -47.4906 -52.1056 0.1346 -0.0000 0.0002 3.9911 0.3119 -4.3030 0.1346 -0.0000 0.0002 -16.1206 6.9780 0.0002 -2.1382 -2.0333 -0.0001 9.2348 0.4274 0.0003 -0.0006 -1554.4752 -297.7440 -73.9423 -2.7194 -0.0026 2.2318 -0.0044 -0.0017 -0.0070 -287.7532 -277.9617 -69.9135 -0.0005 0.0002 -1.6394 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= 436 436 436 436 436 MxSgAt= 18 MxSgA2= 18. 1 open 1 0 1 -310.528686273282 -310.581844758793 -0.053158485511 -310.636694426136 -0.054849667343 -310.646575440711 -0.009881014576 -310.647607809089 -0.001032368377 -310.648087497992 -0.000479688903 -310.648169917249 -0.000082419257 -310.648210689178 -0.000040771929 -310.648229321681 -0.000018632504 -310.648237066622 -0.000007744941 -310.648239226132 -0.000002159510 -310.648284422250 -0.000045196118 -310.648286161219 -0.000001738969 -310.648286222504 -0.000000061285 -310.648286245161 -0.000000022657 -310.648286267654 -0.000000022492 -310.648286283440 -0.000000015787 -310.648286286763 -0.000000003323 -310.648286287678 -0.000000000914 -310.648286287820 -0.000000000142 -310.648286287868 -0.000000000048 -310.648286287878 -0.000000000011 -310.648286288 22 0.7587 3.087773118017e+02 -1.358052502163e+03 4.194676760152e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64424093454 LenY= 64423901169 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. 0.7587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C H C C H H H C H H H C H H H 13 13 13 13 1 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.19811 0.05004 0.29354 -0.01881 -0.00123 0.00907 0.03385 0.00049 0.00526 0.00279 -0.08117 -0.02002 -0.01742 -0.02002 -0.22768 0.00582 0.00582 0.00613 -111.35844 28.12892 164.99819 -10.57270 -2.75793 5.10048 19.02740 1.10465 11.75100 6.23654 -45.62427 -44.75037 -38.93271 -44.74914 -127.98021 13.00714 13.00702 13.69724 -39.73546 10.03710 58.87546 -3.77260 -0.98410 1.81998 6.78945 0.39417 4.19305 2.22535 -16.27988 -15.96805 -13.89216 -15.96761 -45.66652 4.64127 4.64123 4.88751 -37.14518 9.38280 55.03747 -3.52667 -0.91995 1.70134 6.34686 0.36847 3.91971 2.08029 -15.21862 -14.92712 -12.98655 -14.92671 -42.68960 4.33872 4.33867 4.56891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.385967 -0.037192 -0.145973 0.010226 -0.000384 0.094683 -0.031640 0.000484 0.016064 0.007048 0.190277 -0.005580 0.005544 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5.64426 5.68037 5.71251 5.90455 5.94526 6.04233 6.05276 6.19418 6.56543 22.35058 22.96521 23.09464 23.22419 23.26075 23.52707 23.84497 24.16786 1-A. 1.0162 0.8995 0.0001 1.3571 -43.8115 -47.4906 -52.1056 0.1346 -0.0000 0.0002 3.9911 0.3119 -4.3030 0.1346 -0.0000 0.0002 -16.1206 6.9780 0.0002 -2.1382 -2.0333 -0.0001 9.2348 0.4274 0.0003 -0.0006 -1554.4752 -297.7440 -73.9423 -2.7194 -0.0026 2.2318 -0.0044 -0.0017 -0.0070 -287.7532 -277.9617 -69.9135 -0.0005 0.0002 -1.6394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-310.6482863 S2=0.758672 S2-1=0. S2A=0.136644 RMSD=8.242e-09 Dipole=0.3997998,0.3538971,0.0000243 Quadrupole=2.9672817,0.2319219,-3.1992036,0.1000552,-0.0000314,0.0001679 PG=C01 [X(C8H10)] 0 0.109294 -0.109561 -0.000017 0 -0.494401 1.150534 0.000051 0 -0.639702 -1.204149 -0.000068 0 -1.890818 1.199977 0.000062 0 0.096826 2.072962 0.000094 0 -2.024867 -1.229624 -0.000063 0 -2.651668 0.023414 0.000006 0 -2.396168 2.168808 0.000114 0 -2.613068 -2.151152 -0.000107 0 -3.743252 0.083064 0.000015 0 1.974272 -0.129989 -0.000013 0 1.985283 0.405559 0.95032 0 2.05164 -1.21446 -0.000176 0 1.985295 0.405842 -0.950187 0 3.939619 -0.002862 0.000018 0 4.265172 -0.512438 0.913357 0 4.265184 -0.51216 -0.913472 0 4.172717 1.067524 0.000183