Gaussian 16 21-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 30 30 416 (5D, 7F) def2TZVPP 54 C1[X(C8H12)] 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;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.4299,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5968,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0503;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_843_A-TS-cyclohexatriene-fo_tight_redo_stableSP/Gau-88701.inp" -scrdir="/fast/scratch/foo/job_843_A-TS-cyclohexatriene-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 12 12 12 12 1 12 12 1 1 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 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 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 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 468 A 416 A 612 468 337.3142909447 20 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 -0.0101669158 0 0 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;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.43,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5969,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0502;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; 0.000000 1.341184 0.000000 1.390284 2.369179 0.000000 2.457533 1.518906 2.766944 0.000000 2.141662 1.097116 3.383199 2.263694 0.000000 2.439364 2.889651 1.328628 2.542774 3.986202 0.000000 2.843755 2.552334 2.415877 1.535999 3.528610 1.528402 0.000000 3.324309 2.164366 3.773959 1.100760 2.497538 3.476083 2.170613 0.000000 2.974763 2.134957 3.188588 1.108142 2.734917 2.946304 2.172677 1.763782 0.000000 3.442171 3.981671 2.150318 3.518970 5.078661 1.094464 2.279233 4.395819 3.795387 0.000000 3.250845 2.963736 2.927291 2.176916 3.824521 2.147974 1.107477 2.417554 3.071675 2.768734 0.000000 3.852344 3.479802 3.296390 2.172330 4.393081 2.174195 1.100689 2.581660 2.410782 2.515367 1.766075 0.000000 1.873005 2.784763 2.843851 4.205290 2.932973 4.117063 4.687406 4.919714 4.659725 4.975219 4.936613 5.718197 0.000000 2.183256 3.203352 2.845751 4.500860 3.494233 4.043524 4.691129 5.176392 5.136414 4.809778 4.732980 5.762269 1.090666 0.000000 2.195109 3.230630 2.847245 4.517525 3.498335 4.161431 4.951989 5.374525 4.749189 4.906874 5.393199 5.889751 1.090025 1.887875 0.000000 2.171451 2.532271 3.451608 4.049909 2.268423 4.602609 4.844830 4.581466 4.499576 5.577284 5.070675 5.865361 1.091257 1.891288 1.887205 0.000000 3.815475 4.608729 4.688896 6.088637 4.471408 5.989783 6.615462 6.712282 6.511740 6.763086 6.783973 7.656985 1.942766 2.213268 2.219015 2.203192 0.000000 4.261038 5.264467 4.851838 6.670196 5.305869 6.155885 6.993534 7.388529 7.086395 6.786811 7.162570 8.017489 2.480191 2.472622 2.479588 3.084048 1.095752 0.000000 4.250639 4.893938 5.211957 6.378720 4.615184 6.517166 7.086917 6.992809 6.648823 7.324886 7.375464 8.081736 2.480743 3.092763 2.479375 2.462583 1.095999 1.823751 0.000000 4.242840 4.873611 5.209473 6.363781 4.609117 6.442675 6.910039 6.842922 6.917840 7.260242 6.920432 7.988936 2.481817 2.475553 3.098079 2.465317 1.095988 1.823747 1.824182 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:1;2;3;4;6;7;13;17;5;8;9;10;11;12;14;15;16;18;19;20/rA:20nC0C0C0C0H0C0C0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.2051,-.0127,-.1108;-.43,1.167,-.0491;-.5186,-1.1932,-.2358;-1.9455,1.1759,-.1497;.1047,2.1237,.0007;-1.8261,-1.3629,-.0722;-2.5969,-.1171,.3635;-2.3608,2.0405,.3903;-2.2114,1.3253,-1.215;-2.3488,-2.3199,-.1666;-2.6338,-.1051,1.4703;-3.6417,-.1704,.0215;2.0751,-.0488,-.0106;2.0332,-.648,.8998;2.1503,-.5389,-.9813;2.0972,1.0405,.0502;4.0136,-.0443,.1176;4.3221,-1.095,.0783;4.3731,.5332,-.7418;4.2546,.4304,1.0756; 4.9447292 0.9476172 0.8218077 -10.31055 -10.29126 -10.28970 -10.28904 -10.28778 -10.28704 -10.28493 -10.28459 -0.94225 -0.84973 -0.83387 -0.80915 -0.73258 -0.69165 -0.67824 -0.55844 -0.55768 -0.53545 -0.53083 -0.51645 -0.50445 -0.46783 -0.46444 -0.45540 -0.44969 -0.43380 -0.39149 -0.38303 -0.29979 -0.28424 0.00333 0.04237 0.10870 0.12258 0.14873 0.15853 0.16223 0.17172 0.17221 0.18672 0.19264 0.19511 0.20249 0.20782 0.22320 0.23935 0.24611 0.26844 0.26927 0.27991 0.28502 0.29566 0.30195 0.30979 0.31569 0.33115 0.33678 0.35653 0.36238 0.37863 0.38240 0.39662 0.40436 0.40964 0.42876 0.44479 0.45945 0.46338 0.46669 0.48070 0.48499 0.48717 0.49894 0.50566 0.51229 0.51714 0.52469 0.52825 0.53507 0.54555 0.54736 0.55952 0.57213 0.57463 0.59311 0.60359 0.62088 0.63702 0.64037 0.66512 0.69029 0.69489 0.69947 0.72147 0.73443 0.75619 0.77506 0.78363 0.80654 0.82309 0.83159 0.84696 0.85966 0.87951 0.89039 0.89801 0.90038 0.95152 0.96665 0.97381 0.98099 0.99155 1.00145 1.00888 1.02377 1.03148 1.04781 1.06577 1.07462 1.08230 1.08749 1.10678 1.11690 1.12771 1.13699 1.14587 1.17529 1.18007 1.19876 1.21394 1.22633 1.22926 1.24273 1.26190 1.27781 1.28167 1.29699 1.30951 1.32020 1.34330 1.35408 1.36745 1.37936 1.40218 1.40792 1.43666 1.44051 1.45374 1.45696 1.45941 1.46741 1.47260 1.48023 1.48220 1.50983 1.51469 1.51941 1.52784 1.52941 1.53554 1.54991 1.55722 1.56910 1.57482 1.59313 1.60705 1.61646 1.64140 1.65159 1.65831 1.68729 1.69645 1.70688 1.72086 1.75924 1.78077 1.80912 1.82694 1.83150 1.85553 1.86483 1.89504 1.92258 1.92810 1.95428 2.05248 2.11407 2.12310 2.14597 2.21487 2.26756 2.28410 2.29865 2.31931 2.34470 2.41207 2.42310 2.43832 2.46465 2.47361 2.50277 2.52671 2.55335 2.57281 2.58772 2.61210 2.62815 2.64074 2.65812 2.66579 2.68831 2.73224 2.73808 2.76055 2.76455 2.77667 2.81099 2.81930 2.83202 2.83665 2.85345 2.86020 2.87794 2.89250 2.90021 2.90228 2.91723 2.92780 2.94200 2.96093 2.98530 3.00069 3.01569 3.01950 3.02623 3.04825 3.06809 3.08261 3.09645 3.10683 3.12054 3.12673 3.14954 3.15887 3.16618 3.17500 3.19126 3.21145 3.22595 3.22873 3.23625 3.24800 3.25640 3.27445 3.28590 3.29757 3.30276 3.32135 3.33000 3.33747 3.35875 3.36411 3.38097 3.39715 3.41871 3.42783 3.44064 3.46153 3.47446 3.48066 3.48832 3.51338 3.51634 3.53427 3.54985 3.55242 3.56590 3.58847 3.59370 3.63085 3.63202 3.64901 3.65389 3.67127 3.69228 3.70040 3.71264 3.72337 3.73814 3.75410 3.77358 3.78915 3.80344 3.82196 3.83176 3.83940 3.85689 3.86276 3.87886 3.89514 3.91700 3.94116 3.95569 3.96368 3.96611 3.98997 3.99721 3.99898 4.01044 4.01643 4.02932 4.04516 4.06089 4.06653 4.07606 4.09418 4.09661 4.10653 4.11106 4.11853 4.14042 4.15282 4.16676 4.17579 4.17991 4.20082 4.20691 4.22275 4.24324 4.24961 4.26577 4.27489 4.30089 4.32357 4.34621 4.37340 4.38561 4.39866 4.44428 4.44733 4.45515 4.47190 4.48136 4.49206 4.50966 4.52985 4.58595 4.59144 4.62229 4.64258 4.66018 4.67566 4.67969 4.72678 4.74188 4.75630 4.78079 4.78467 4.81028 4.82182 4.83387 4.86269 4.86518 4.88937 4.95207 4.96716 4.99944 5.01409 5.02399 5.02630 5.03850 5.05757 5.07819 5.09763 5.16566 5.17190 5.19916 5.22322 5.23222 5.24407 5.26210 5.31581 5.33638 5.36350 5.37787 5.38116 5.39817 5.41772 5.44268 5.44859 5.47256 5.48288 5.54012 5.58310 5.58637 5.60934 5.62547 5.64564 5.65144 5.66287 5.68643 5.72749 5.76819 5.79989 5.88443 5.96294 5.98624 6.20579 22.50080 22.75918 23.20801 23.36432 23.40640 23.54297 23.55052 24.16955 -10.30889 -10.29836 -10.29286 -10.28786 -10.28762 -10.28728 -10.28665 -10.27608 -0.93888 -0.85543 -0.82585 -0.81703 -0.74434 -0.68701 -0.67580 -0.55975 -0.55074 -0.53845 -0.53627 -0.51418 -0.50388 -0.47419 -0.46791 -0.46196 -0.44938 -0.43085 -0.40291 -0.38744 -0.28435 -0.25023 -0.00513 0.04438 0.10689 0.12292 0.14840 0.15857 0.16196 0.16960 0.17198 0.18544 0.19062 0.19409 0.20237 0.20906 0.21979 0.23596 0.24745 0.26755 0.27234 0.27694 0.28507 0.29397 0.30153 0.30877 0.31516 0.32601 0.33777 0.35181 0.35779 0.37756 0.38416 0.39668 0.40391 0.40997 0.42885 0.44594 0.45866 0.46312 0.46705 0.47859 0.48435 0.48625 0.49710 0.50663 0.51359 0.51872 0.52412 0.52712 0.53460 0.53903 0.54119 0.55857 0.57055 0.57460 0.59273 0.60039 0.61990 0.63642 0.64024 0.66571 0.68813 0.69560 0.70099 0.72526 0.73262 0.75409 0.77283 0.78266 0.80481 0.82298 0.83101 0.85037 0.86059 0.88005 0.89387 0.89725 0.89997 0.95268 0.96634 0.97280 0.98090 0.99099 1.00347 1.00903 1.01702 1.02429 1.04747 1.06672 1.07505 1.08207 1.08722 1.10617 1.11889 1.12850 1.13887 1.14566 1.17608 1.18000 1.19882 1.21562 1.22933 1.23191 1.24193 1.25907 1.27857 1.28459 1.29701 1.30705 1.32126 1.34171 1.35573 1.36808 1.38235 1.40552 1.40856 1.43351 1.43978 1.45411 1.45617 1.46039 1.46731 1.47159 1.47946 1.48060 1.50754 1.51606 1.51843 1.52456 1.52864 1.53391 1.54958 1.55436 1.56756 1.57546 1.59309 1.60614 1.61237 1.63948 1.65082 1.65786 1.68541 1.69690 1.70642 1.72114 1.75883 1.78596 1.80675 1.82787 1.83069 1.85579 1.86550 1.89528 1.92167 1.92329 1.95490 2.05037 2.11340 2.12675 2.14547 2.21647 2.26907 2.28606 2.29658 2.32080 2.34718 2.41392 2.42302 2.43662 2.45498 2.47202 2.50357 2.52754 2.55292 2.56951 2.58912 2.61016 2.62848 2.63796 2.66291 2.66622 2.68848 2.73127 2.73842 2.76012 2.76716 2.77652 2.81168 2.81737 2.83295 2.84006 2.85330 2.85984 2.87701 2.89315 2.89644 2.90018 2.91624 2.92703 2.94016 2.96479 2.98168 2.99937 3.01272 3.01619 3.02214 3.04639 3.06766 3.07816 3.09527 3.10544 3.11846 3.12686 3.14831 3.15660 3.16358 3.17166 3.19108 3.21123 3.21183 3.22608 3.23079 3.25105 3.25748 3.27157 3.29027 3.30640 3.30828 3.32655 3.32768 3.34174 3.35690 3.36552 3.38120 3.39827 3.42263 3.42836 3.44688 3.46356 3.47709 3.48221 3.49079 3.51251 3.52437 3.53565 3.54436 3.54669 3.56552 3.58756 3.59225 3.63129 3.63540 3.64818 3.65468 3.67807 3.68797 3.69981 3.71316 3.72620 3.73737 3.74756 3.77377 3.78954 3.80188 3.81990 3.83202 3.84338 3.85648 3.86176 3.87932 3.89510 3.91968 3.93990 3.95287 3.96291 3.96560 3.98757 3.99508 3.99783 4.00747 4.01605 4.02685 4.04426 4.05873 4.06338 4.07516 4.09190 4.09651 4.10487 4.11119 4.11675 4.13795 4.15352 4.16868 4.17580 4.18024 4.20101 4.20597 4.22278 4.24418 4.24899 4.26448 4.27602 4.30190 4.32635 4.34598 4.37001 4.38658 4.39884 4.43839 4.44698 4.45344 4.46973 4.48152 4.49126 4.51019 4.53216 4.58504 4.59088 4.62365 4.64328 4.66242 4.67169 4.67629 4.72743 4.74080 4.75635 4.78077 4.78449 4.81098 4.81869 4.83470 4.86347 4.86690 4.89123 4.95404 4.96591 5.00216 5.01553 5.01736 5.02130 5.03736 5.05505 5.07788 5.09872 5.16554 5.16845 5.19656 5.22368 5.23192 5.24309 5.26186 5.31649 5.32797 5.36153 5.37467 5.37721 5.39387 5.41786 5.43308 5.44963 5.47279 5.48353 5.54043 5.58118 5.58599 5.61049 5.62242 5.63995 5.64784 5.66163 5.68529 5.72849 5.77052 5.80067 5.88680 5.95968 5.98935 6.20312 22.50746 22.76197 23.21007 23.36530 23.40611 23.53668 23.54458 24.17071 1-A. 0.2663 0.9986 0.2815 1.0712 -46.5986 -50.3381 -52.0700 -0.1218 -0.4530 -0.2462 3.0703 -0.6692 -2.4011 -0.1218 -0.4530 -0.2462 -15.4110 6.4953 1.7839 -0.5820 -1.6239 -0.4286 3.2222 1.7156 0.7190 0.0065 -1674.1116 -327.7732 -97.3969 5.6361 -4.0229 4.0532 1.7620 -1.9827 -2.5916 -310.1289 -281.7322 -76.6298 0.3289 -0.5077 -3.2670 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= 466 466 466 466 466 MxSgAt= 20 MxSgA2= 20. 1 open 1 0 1 -311.700251417872 -311.754060366796 -0.053808948924 -311.809721933741 -0.055661566945 -311.820727029333 -0.011005095592 -311.822072901583 -0.001345872250 -311.822882548151 -0.000809646568 -311.823028932097 -0.000146383947 -311.823081811608 -0.000052879510 -311.823121154052 -0.000039342444 -311.823143135559 -0.000021981508 -311.823153301057 -0.000010165497 -311.823151717882 0.000001583175 -311.823153347464 -0.000001629582 -311.823153672099 -0.000000324635 -311.823153828229 -0.000000156130 -311.823154150225 -0.000000321996 -311.823154297147 -0.000000146922 -311.823154356559 -0.000000059412 -311.823154373390 -0.000000016831 -311.823154380036 -0.000000006645 -311.823154381886 -0.000000001851 -311.823154382252 -0.000000000366 -311.823154382299 -0.000000000047 -311.823154382308 -0.000000000009 -311.823154382 24 0.8493 3.099019866301e+02 -1.396803621409e+03 4.377743563677e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64424036810 LenY= 64423817318 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. 0.8493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C H C C H H H H H C H H H C H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 1 1 1 13 1 1 1 -0.23794 0.05044 0.29100 -0.02220 -0.00348 -0.00145 0.03832 0.00076 0.00359 0.01035 -0.00408 0.00012 -0.07864 -0.02199 -0.02122 -0.01987 -0.23978 0.00578 0.00565 0.00572 -133.74241 28.35399 163.56805 -12.47895 -7.77343 -0.81452 21.53776 1.69760 8.02222 23.12346 -9.12077 0.26195 -44.20050 -49.14698 -47.41648 -44.39891 -134.77688 12.91521 12.62505 12.77489 -47.72262 10.11741 58.36515 -4.45280 -2.77375 -0.29064 7.68521 0.60575 2.86253 8.25102 -3.25452 0.09347 -15.77184 -17.53687 -16.91938 -15.84264 -48.09174 4.60847 4.50493 4.55840 -44.61167 9.45787 54.56043 -4.16253 -2.59294 -0.27169 7.18422 0.56626 2.67592 7.71316 -3.04236 0.08738 -14.74370 -16.39367 -15.81644 -14.80988 -44.95673 4.30805 4.21126 4.26124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.429509 -0.083498 -0.083589 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-0.2104 0.0516 0.1589 -28.238 6.922 21.316 -10.076 2.47 7.606 -9.419 2.309 7.11 6 C 13 0.4948 0.0062 0.869 0.7064 0.5795 -0.4064 -0.5061 0.815 0.2824 -0.0469 -0.0407 0.0876 -6.297 -5.458 11.755 -2.247 -1.948 4.195 -2.1 -1.821 3.921 7 C 13 0.3771 0.3907 0.8397 0.87 0.1615 -0.4659 -0.3177 0.9062 -0.279 -0.0016 -1.0E-4 0.0017 -0.877 -0.048 0.924 -0.313 -0.017 0.33 -0.292 -0.016 0.308 8 H 1 0.1421 0.2597 0.9552 0.9423 0.26 -0.2109 -0.3031 0.93 -0.2078 -0.0025 -9.0E-4 0.0034 -1.311 -0.488 1.799 -0.468 -0.174 0.642 -0.437 -0.163 0.6 9 H 1 -0.0126 0.8856 0.4642 0.1795 -0.4547 0.8724 0.9837 0.0943 -0.1533 -0.0109 -0.0089 0.0198 -5.809 -4.732 10.541 -2.073 -1.688 3.761 -1.938 -1.578 3.516 10 H 1 0.6688 0.7434 0.0064 0.6631 -0.6004 0.447 -0.3361 0.2947 0.8945 -0.0058 -8.0E-4 0.0066 -3.088 -0.445 3.533 -1.102 -0.159 1.261 -1.03 -0.148 1.178 11 H 1 -0.2363 -0.5918 0.7707 -0.1409 0.8056 0.5754 0.9614 -0.0274 0.2738 -0.0056 -8.0E-4 0.0064 -2.961 -0.436 3.397 -1.057 -0.155 1.212 -0.988 -0.145 1.133 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1.85579 1.86550 1.89528 1.92167 1.92329 1.95490 2.05037 2.11340 2.12675 2.14547 2.21647 2.26907 2.28606 2.29658 2.32080 2.34718 2.41392 2.42302 2.43662 2.45498 2.47202 2.50357 2.52754 2.55292 2.56951 2.58912 2.61016 2.62848 2.63796 2.66291 2.66622 2.68848 2.73127 2.73842 2.76012 2.76716 2.77652 2.81168 2.81737 2.83295 2.84006 2.85330 2.85984 2.87701 2.89315 2.89644 2.90018 2.91624 2.92703 2.94016 2.96479 2.98168 2.99937 3.01272 3.01619 3.02214 3.04639 3.06766 3.07816 3.09527 3.10544 3.11846 3.12686 3.14831 3.15660 3.16358 3.17166 3.19108 3.21123 3.21183 3.22608 3.23079 3.25105 3.25748 3.27157 3.29027 3.30640 3.30828 3.32655 3.32768 3.34174 3.35690 3.36552 3.38120 3.39827 3.42263 3.42836 3.44688 3.46356 3.47709 3.48221 3.49079 3.51251 3.52437 3.53565 3.54436 3.54669 3.56552 3.58756 3.59225 3.63129 3.63540 3.64818 3.65468 3.67807 3.68797 3.69981 3.71316 3.72620 3.73737 3.74756 3.77377 3.78954 3.80188 3.81990 3.83202 3.84338 3.85648 3.86176 3.87932 3.89510 3.91968 3.93990 3.95287 3.96291 3.96560 3.98757 3.99508 3.99783 4.00747 4.01605 4.02685 4.04426 4.05873 4.06338 4.07516 4.09190 4.09651 4.10487 4.11119 4.11675 4.13795 4.15352 4.16868 4.17580 4.18024 4.20101 4.20597 4.22278 4.24418 4.24899 4.26448 4.27602 4.30190 4.32635 4.34598 4.37001 4.38658 4.39884 4.43839 4.44698 4.45344 4.46973 4.48152 4.49126 4.51019 4.53216 4.58504 4.59088 4.62365 4.64328 4.66242 4.67169 4.67629 4.72743 4.74080 4.75635 4.78077 4.78449 4.81098 4.81869 4.83470 4.86347 4.86690 4.89123 4.95404 4.96591 5.00216 5.01553 5.01736 5.02130 5.03736 5.05505 5.07788 5.09872 5.16554 5.16845 5.19656 5.22368 5.23192 5.24309 5.26186 5.31649 5.32797 5.36153 5.37467 5.37721 5.39387 5.41786 5.43308 5.44963 5.47279 5.48353 5.54043 5.58118 5.58599 5.61049 5.62242 5.63995 5.64784 5.66163 5.68529 5.72849 5.77052 5.80067 5.88680 5.95968 5.98935 6.20312 22.50746 22.76197 23.21007 23.36530 23.40611 23.53668 23.54458 24.17071 1-A. 0.2663 0.9986 0.2815 1.0712 -46.5986 -50.3381 -52.0700 -0.1218 -0.4530 -0.2462 3.0703 -0.6692 -2.4011 -0.1218 -0.4530 -0.2462 -15.4110 6.4953 1.7839 -0.5820 -1.6239 -0.4286 3.2222 1.7156 0.7190 0.0065 -1674.1116 -327.7732 -97.3969 5.6361 -4.0229 4.0532 1.7620 -1.9827 -2.5916 -310.1289 -281.7322 -76.6298 0.3289 -0.5077 -3.2670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 21-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-311.8231544 S2=0.849278 S2-1=0. S2A=0.279827 RMSD=5.233e-09 Dipole=0.1047782,0.3928976,0.110753 Quadrupole=2.2826619,-0.4975193,-1.7851426,-0.0905661,-0.3368309,-0.1830168 PG=C01 [X(C8H12)] 0 0.205134 -0.012703 -0.11077 0 -0.429951 1.166973 -0.049078 0 -0.518568 -1.193172 -0.235819 0 -1.945497 1.175885 -0.149656 0 0.104713 2.123699 0.000665 0 -1.826114 -1.362904 -0.072214 0 -2.596851 -0.117058 0.363499 0 -2.36084 2.040519 0.390316 0 -2.211417 1.325274 -1.214995 0 -2.348774 -2.31986 -0.166619 0 -2.633826 -0.105103 1.470294 0 -3.641705 -0.170441 0.021525 0 2.075108 -0.048799 -0.010558 0 2.033179 -0.647983 0.899812 0 2.150341 -0.538925 -0.981265 0 2.097211 1.040539 0.050245 0 4.013638 -0.044277 0.117586 0 4.322096 -1.094982 0.078282 0 4.373075 0.533183 -0.741809 0 4.254558 0.430409 1.075615