Gaussian 16 19-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 27 28 399 (5D, 7F) def2TZVPP 54 C1[X(C7H13)] UwB97XD def2TZVPP Stability #p uwb97xd def2tzvpp pop=nboread Stable=Opt 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4968,0,.4252;.2122,-1.3186,-.3209;-1.3202,-1.3015,-.1782;-1.3347,0,.6078;-1.3201,1.3015,-.1781;.2122,1.3186,-.3209;.8399,0,1.4635;.584,-1.297,-1.358;.6869,-2.1749,.1795;-1.7107,-2.1519,.3986;-1.8779,-1.2584,-1.1288;-1.7947,0,1.6038;-1.8779,1.2585,-1.1288;-1.7106,2.1519,.3987;.6869,2.1749,.1794;.584,1.2969,-1.3581;2.5681,0,.0765;2.9303,.9191,.5488;2.6438,.0001,-1.0161;2.9303,-.9192,.5487; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-253999.inp" -scrdir="/home/foo/scratch/" cpu=0-63 mem=512GB #p uwb97xd def2tzvpp pop=nboread Stable=Opt 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=-58,116=2/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 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=1,40=2/1,7 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 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 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 447 A 399 A 578 447 317.2305272419 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 -0.0136256411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4968,0,.4252;.2122,-1.3186,-.3209;-1.3202,-1.3015,-.1781;-1.3347,0,.6078;-1.3201,1.3015,-.1781;.2122,1.3186,-.3209;.8399,0,1.4635;.584,-1.297,-1.358;.6869,-2.1749,.1795;-1.7107,-2.1519,.3986;-1.8779,-1.2584,-1.1288;-1.7947,0,1.6038;-1.8779,1.2585,-1.1288;-1.7106,2.1519,.3987;.6869,2.1749,.1794;.584,1.2969,-1.3581;2.5681,0,.0765;2.9303,.9191,.5488;2.6438,.0001,-1.0161;2.9303,-.9192,.5487; 0.000000 1.541569 0.000000 2.315011 1.539126 0.000000 1.840587 2.234766 1.520428 0.000000 2.314989 3.038690 2.602974 1.520438 0.000000 1.541558 2.637245 3.038676 2.234792 1.539130 0.000000 1.093527 2.305836 3.009139 2.336945 3.009097 2.305830 0.000000 2.206719 1.101969 2.240081 3.037735 3.430731 2.838129 3.115871 0.000000 2.197014 1.099522 2.217891 3.000078 4.030087 3.560985 2.530310 1.773552 0.000000 3.082959 2.215786 1.099296 2.194527 3.522980 4.032393 3.502942 3.013694 2.407654 0.000000 3.104489 2.241652 1.103050 2.212345 2.787141 3.415041 3.961115 2.472827 3.021550 1.777480 0.000000 2.576829 3.077493 2.257083 1.097140 2.257085 3.077532 2.638338 4.014067 3.594022 2.467879 3.009656 0.000000 3.104501 3.415112 2.787163 2.212357 1.103051 2.241648 3.961104 3.555824 4.480874 3.740593 2.516927 3.009649 0.000000 3.082902 4.032380 3.522974 2.194522 1.099295 2.215794 3.502844 4.499589 4.951558 4.303891 3.740587 2.467861 1.777480 0.000000 2.197013 3.560990 4.030097 3.000134 2.217888 1.099522 2.530322 3.798470 4.349875 4.951611 4.480818 3.594111 3.021516 2.407656 0.000000 2.206706 2.838110 3.430668 3.037733 2.240100 1.101969 3.115869 2.593838 3.798463 4.499540 3.555691 4.014080 2.472842 3.013739 1.773548 0.000000 2.100414 2.728845 4.108160 3.938769 4.108149 2.728834 2.215932 2.770616 2.877474 4.800245 4.775228 4.622377 4.775256 4.800199 2.877446 2.770622 0.000000 2.604241 3.626545 4.850376 4.363350 4.329127 2.881688 2.459907 3.748620 3.839592 5.567126 5.538509 4.927837 5.103803 4.804279 2.597425 3.047025 1.095024 0.000000 2.585942 2.852163 4.255492 4.297162 4.255454 2.852080 3.066379 2.458018 3.160670 5.059071 4.694893 5.154064 4.694901 5.058994 3.160524 2.457937 1.095242 1.837356 0.000000 2.604230 2.881610 4.329082 4.363323 4.850346 3.626525 2.459954 3.046884 2.597362 4.804278 5.103717 4.927827 5.538502 5.567077 3.839602 3.748577 1.095024 1.838226 1.837357 0.000000 C7H13(2) 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 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4968,0,.4252;.2122,-1.3186,-.3209;-1.3202,-1.3015,-.1781;-1.3347,0,.6078;-1.3201,1.3015,-.1781;.2122,1.3186,-.3209;.8399,0,1.4635;.584,-1.297,-1.358;.6869,-2.1749,.1795;-1.7107,-2.1519,.3986;-1.8779,-1.2584,-1.1288;-1.7947,0,1.6038;-1.8779,1.2585,-1.1288;-1.7106,2.1519,.3987;.6869,2.1749,.1794;.584,1.2969,-1.3581;2.5681,0,.0765;2.9303,.9191,.5488;2.6438,.0001,-1.0161;2.9303,-.9192,.5487; 3.8139759 2.3813248 1.6913971 -10.29969 -10.28999 -10.28227 -10.28227 -10.27602 -10.27602 -10.27547 -0.95874 -0.84798 -0.80715 -0.74986 -0.70334 -0.69572 -0.59951 -0.58862 -0.53699 -0.53567 -0.49734 -0.49058 -0.48031 -0.46349 -0.43956 -0.43120 -0.41899 -0.39072 -0.37533 -0.33678 -0.23816 0.10269 0.12573 0.13065 0.14141 0.15302 0.16029 0.17364 0.17963 0.17994 0.19315 0.20446 0.21078 0.22867 0.25172 0.25310 0.25467 0.26998 0.27907 0.28499 0.29141 0.30515 0.31840 0.32772 0.34137 0.35065 0.36563 0.37474 0.38423 0.38865 0.41481 0.42428 0.44151 0.44745 0.45645 0.46878 0.47535 0.48886 0.49492 0.50489 0.50820 0.51184 0.51699 0.51826 0.53375 0.53677 0.53862 0.54713 0.55672 0.56264 0.57589 0.59262 0.60632 0.61444 0.62822 0.64830 0.66268 0.72163 0.73285 0.74723 0.80243 0.81179 0.81281 0.83237 0.85492 0.86463 0.87823 0.92012 0.92694 0.92737 0.92898 0.95854 0.96077 0.98079 0.98438 1.00367 1.00508 1.01449 1.03175 1.04550 1.05162 1.05865 1.08577 1.11045 1.12071 1.12151 1.13390 1.14103 1.16422 1.16952 1.18093 1.18641 1.20903 1.21044 1.21375 1.22741 1.24254 1.25311 1.27966 1.28225 1.29968 1.31930 1.35272 1.38435 1.39262 1.39577 1.40229 1.41116 1.42009 1.45934 1.46853 1.47192 1.47727 1.50358 1.50655 1.52023 1.53669 1.53835 1.54274 1.54472 1.56624 1.57764 1.58190 1.58659 1.59674 1.60203 1.60516 1.62922 1.66597 1.66752 1.67116 1.68029 1.69697 1.71160 1.75904 1.77741 1.77946 1.82022 1.83538 1.84543 1.88865 1.91573 1.92116 1.94908 1.98097 2.02642 2.03101 2.07217 2.20717 2.22370 2.23703 2.31979 2.32489 2.39012 2.44792 2.46415 2.47594 2.51313 2.54797 2.55524 2.59834 2.61205 2.61673 2.62500 2.65422 2.67050 2.67995 2.69311 2.70604 2.72384 2.74827 2.74963 2.78143 2.78417 2.79112 2.81182 2.82447 2.83881 2.84217 2.86574 2.89638 2.90469 2.90774 2.91847 2.96265 2.96889 2.98680 2.98726 3.00426 3.03034 3.04319 3.05416 3.05900 3.08947 3.12137 3.13365 3.14093 3.16743 3.18192 3.18574 3.20532 3.20725 3.22047 3.23602 3.24829 3.25970 3.27259 3.29847 3.30666 3.31707 3.33257 3.34425 3.36320 3.37781 3.39890 3.41612 3.43301 3.43822 3.43828 3.44886 3.46110 3.46464 3.48811 3.52635 3.53792 3.53879 3.56030 3.57483 3.57837 3.59813 3.61227 3.61274 3.62309 3.63203 3.64237 3.66710 3.67182 3.69601 3.71595 3.72044 3.75751 3.76016 3.76869 3.77856 3.79754 3.80906 3.83389 3.84077 3.84689 3.86786 3.88616 3.91044 3.93584 3.94041 3.94232 3.96324 3.97268 3.97815 3.99751 4.00409 4.00626 4.03411 4.04735 4.05786 4.07563 4.07926 4.09964 4.10708 4.11866 4.13928 4.14329 4.16587 4.17386 4.17729 4.20125 4.20804 4.22945 4.24321 4.25589 4.27260 4.27719 4.30252 4.31835 4.32152 4.33624 4.35575 4.35709 4.37596 4.37913 4.41813 4.42864 4.43186 4.44872 4.46462 4.46476 4.50938 4.52597 4.53449 4.55738 4.56956 4.61430 4.63742 4.64630 4.64666 4.68062 4.70491 4.70740 4.72977 4.75955 4.76090 4.79585 4.80305 4.81360 4.81915 4.83176 4.87265 4.91605 4.95120 4.97362 4.98638 5.00249 5.03870 5.04490 5.06298 5.06826 5.06911 5.07814 5.08447 5.13314 5.16734 5.18044 5.19506 5.21285 5.23731 5.24322 5.29802 5.31147 5.33406 5.35059 5.36393 5.37259 5.38166 5.38756 5.42311 5.46816 5.48472 5.50074 5.52351 5.56952 5.58709 5.59301 5.60026 5.64291 5.64310 5.67380 5.69263 5.73219 5.76341 5.77967 5.78178 5.82524 5.86909 5.88734 5.98627 6.02965 23.01300 23.31633 23.50283 23.54196 23.55066 23.69937 23.76854 -10.30192 -10.28312 -10.28116 -10.28115 -10.27656 -10.27655 -10.26640 -0.95265 -0.84642 -0.79680 -0.72811 -0.69672 -0.69467 -0.59376 -0.58538 -0.53466 -0.52797 -0.49494 -0.48584 -0.47299 -0.45767 -0.43310 -0.42961 -0.41756 -0.38720 -0.37263 -0.29971 0.00956 0.10468 0.13005 0.13229 0.14183 0.15393 0.17261 0.17504 0.18025 0.18248 0.19580 0.20657 0.21241 0.22990 0.25487 0.25551 0.25563 0.27000 0.28401 0.28658 0.29207 0.31159 0.32689 0.33060 0.34270 0.35182 0.36909 0.37836 0.38541 0.39124 0.41458 0.42503 0.44182 0.44803 0.46031 0.46992 0.47889 0.48966 0.49942 0.50531 0.50906 0.51550 0.51913 0.52138 0.53551 0.53868 0.54061 0.54941 0.56179 0.56525 0.58160 0.59484 0.60975 0.61610 0.63074 0.65291 0.66387 0.72267 0.73325 0.74956 0.80392 0.81694 0.81746 0.83455 0.85822 0.86503 0.87973 0.92435 0.92797 0.92989 0.93122 0.96008 0.96492 0.98312 0.98429 1.00658 1.00746 1.02169 1.03250 1.05218 1.05282 1.06051 1.09059 1.11429 1.12119 1.12453 1.13635 1.14189 1.16451 1.17300 1.18168 1.19045 1.21072 1.21191 1.21774 1.23074 1.24532 1.25658 1.28325 1.28493 1.30516 1.32163 1.35363 1.38813 1.39396 1.40159 1.40431 1.41352 1.42167 1.46318 1.47067 1.47509 1.48050 1.50518 1.50896 1.52302 1.53754 1.54183 1.54365 1.54835 1.56978 1.58026 1.58338 1.58939 1.59728 1.60448 1.60742 1.63579 1.66770 1.67317 1.68060 1.68208 1.70303 1.71561 1.75954 1.78104 1.78245 1.82345 1.83578 1.84889 1.89472 1.92089 1.92348 1.95402 1.98536 2.03261 2.03262 2.07285 2.21640 2.23013 2.23820 2.32459 2.32675 2.39526 2.44773 2.46654 2.47873 2.51989 2.55050 2.55751 2.59989 2.61657 2.61853 2.62714 2.65828 2.67462 2.68125 2.69601 2.71034 2.72733 2.75072 2.75234 2.78509 2.78823 2.79571 2.81449 2.82916 2.84258 2.84629 2.86981 2.90084 2.91121 2.91794 2.92234 2.96622 2.97607 2.98953 2.99425 3.01370 3.03329 3.04660 3.06308 3.06454 3.09569 3.12368 3.14186 3.14242 3.17944 3.18751 3.18822 3.21041 3.21246 3.22336 3.24077 3.25227 3.26311 3.28306 3.30593 3.31257 3.31952 3.34318 3.35212 3.36558 3.38764 3.40096 3.41871 3.43464 3.44324 3.44366 3.45088 3.46739 3.46861 3.49082 3.52710 3.54204 3.54296 3.56687 3.57781 3.58024 3.60334 3.61391 3.62279 3.62546 3.63635 3.64679 3.67030 3.67792 3.70046 3.72216 3.72420 3.75918 3.76540 3.76959 3.78161 3.80193 3.81593 3.83689 3.84643 3.85014 3.87214 3.88880 3.91268 3.93762 3.94199 3.94580 3.96542 3.97526 3.97938 3.99994 4.00593 4.00825 4.03680 4.05018 4.05930 4.08021 4.08111 4.10304 4.10827 4.11977 4.14091 4.14411 4.16706 4.17687 4.18053 4.20461 4.21040 4.23291 4.24430 4.25747 4.27681 4.27909 4.30395 4.31906 4.32310 4.33704 4.35767 4.35886 4.37708 4.37986 4.42033 4.42978 4.43389 4.44941 4.46589 4.46804 4.51419 4.52700 4.53775 4.55890 4.57042 4.61532 4.63975 4.64722 4.65022 4.68461 4.70904 4.71223 4.73528 4.76290 4.76328 4.80041 4.80446 4.81471 4.82081 4.83642 4.87517 4.91699 4.95186 4.97781 4.98726 5.00472 5.04419 5.04720 5.06926 5.07561 5.07717 5.08459 5.08613 5.13424 5.16885 5.18394 5.19658 5.21528 5.23964 5.24679 5.29918 5.31339 5.33569 5.35309 5.37314 5.37414 5.38612 5.39017 5.42485 5.47011 5.48925 5.50596 5.52545 5.57317 5.59205 5.60040 5.60266 5.64433 5.65037 5.67453 5.69660 5.73409 5.76413 5.78134 5.78363 5.82666 5.87015 5.88909 5.98696 6.03076 23.01884 23.31664 23.50609 23.54235 23.55311 23.70302 23.77496 2-A. -0.4632 -0.0000 0.2609 0.5317 -49.4513 -45.5155 -44.8834 0.0001 0.2427 -0.0000 -2.8345 1.1013 1.7333 0.0001 0.2427 -0.0000 -11.0693 -0.0002 -0.0201 0.4147 0.0001 1.4789 -0.5427 0.0001 3.7013 -0.0000 -700.8223 -383.2452 -130.0308 0.0010 4.3547 0.0002 -0.0001 -1.6821 0.0001 -168.7916 -124.6171 -87.4194 0.0001 0.5567 0.0002 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= 446 446 446 446 446 MxSgAt= 20 MxSgA2= 20. 1 open 1 0 1 -274.326941326109 -274.369567720944 -0.042626394835 -274.407724599674 -0.038156878729 -274.413759117607 -0.006034517934 -274.414289301198 -0.000530183591 -274.414657536947 -0.000368235749 -274.414748042033 -0.000090505086 -274.414763439236 -0.000015397202 -274.414789328798 -0.000025889563 -274.414791394391 -0.000002065592 -274.414792094270 -0.000000699880 -274.414792484630 -0.000000390359 -274.414792993611 -0.000000508981 -274.414793031996 -0.000000038385 -274.414793035804 -0.000000003808 -274.414793036678 -0.000000000875 -274.414793036817 -0.000000000139 -274.414793036839 -0.000000000022 -274.414793037 18 0.7873 2.726603731524e+02 -1.269584523792e+03 4.052924560017e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719044028 LenY= 68718843772 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. 0.7873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.03995 0.07307 -0.02392 0.13876 -0.02392 0.07307 0.02597 -0.00102 -0.00064 0.00032 0.00369 -0.00467 0.00369 0.00032 -0.00064 -0.00102 0.20400 -0.00784 -0.00561 -0.00784 44.91059 82.14823 -26.88530 155.99538 -26.88729 82.14101 116.10213 -4.57532 -2.85429 1.43910 16.49403 -20.87961 16.49395 1.43904 -2.85447 -4.57600 229.33900 -35.05661 -25.08476 -35.05667 16.02521 29.31253 -9.59334 55.66303 -9.59405 29.30995 41.42813 -1.63259 -1.01848 0.51351 5.88548 -7.45036 5.88545 0.51348 -1.01855 -1.63283 81.83386 -12.50907 -8.95086 -12.50909 14.98056 27.40170 -8.96797 52.03446 -8.96863 27.39929 38.72750 -1.52616 -0.95209 0.48003 5.50182 -6.96469 5.50179 0.48001 -0.95215 -1.52639 76.49926 -11.69362 -8.36737 -11.69365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.167118 0.002315 -0.005042 0.526089 -0.005043 0.002317 0.005289 0.001170 0.000340 -0.002079 -0.001648 0.007742 -0.001648 -0.002079 0.000340 0.001170 0.708954 0.004614 -0.002006 0.004611 0.093169 0.013552 0.002956 -0.281364 0.002956 0.013546 -0.001626 -0.003582 0.005444 0.006985 0.000129 -0.035734 0.000130 0.006985 0.005444 -0.003582 -0.375682 0.021663 -0.048305 0.021674 0.073949 -0.015867 0.002086 -0.244724 0.002086 -0.015863 -0.003663 0.002412 -0.005784 -0.004906 0.001519 0.027992 0.001519 -0.004906 -0.005784 0.002412 -0.333272 -0.026277 0.050312 -0.026285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000005 -0.013123 0.003708 -0.000015 -0.003706 0.013120 0.000000 0.001946 0.000837 0.002294 0.001572 -0.000001 -0.001572 -0.002294 -0.000837 -0.001946 -0.000017 0.022478 -0.000001 -0.022478 0.092896 -0.009569 0.002400 0.177179 0.002399 -0.009569 -0.005991 0.001025 -0.000593 0.000642 0.001860 -0.016627 0.001860 0.000642 -0.000592 0.001026 -0.222683 0.003853 -0.004286 0.003849 -0.000002 0.021590 0.004709 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9.016 19 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.03995 0.07307 -0.02392 0.13876 -0.02392 0.07307 0.02597 -0.00102 -0.00064 0.00032 0.00369 -0.00467 0.00369 0.00032 -0.00064 -0.00102 0.20400 -0.00784 -0.00561 -0.00784 44.91059 82.14823 -26.88530 155.99538 -26.88729 82.14101 116.10213 -4.57532 -2.85429 1.43910 16.49403 -20.87961 16.49395 1.43904 -2.85447 -4.57600 229.33900 -35.05661 -25.08476 -35.05667 16.02521 29.31253 -9.59334 55.66303 -9.59405 29.30995 41.42813 -1.63259 -1.01848 0.51351 5.88548 -7.45036 5.88545 0.51348 -1.01855 -1.63283 81.83386 -12.50907 -8.95086 -12.50909 14.98056 27.40170 -8.96797 52.03446 -8.96863 27.39929 38.72750 -1.52616 -0.95209 0.48003 5.50182 -6.96469 5.50179 0.48001 -0.95215 -1.52639 76.49926 -11.69362 -8.36737 -11.69365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.167118 0.002315 -0.005042 0.526089 -0.005043 0.002317 0.005289 0.001170 0.000340 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4.91699 4.95186 4.97781 4.98726 5.00472 5.04419 5.04720 5.06926 5.07561 5.07717 5.08459 5.08613 5.13424 5.16885 5.18394 5.19658 5.21528 5.23964 5.24679 5.29918 5.31339 5.33569 5.35309 5.37314 5.37414 5.38612 5.39017 5.42485 5.47011 5.48925 5.50596 5.52545 5.57317 5.59205 5.60040 5.60266 5.64433 5.65037 5.67453 5.69660 5.73409 5.76413 5.78134 5.78363 5.82666 5.87015 5.88909 5.98696 6.03076 23.01884 23.31664 23.50609 23.54235 23.55311 23.70302 23.77496 2-A. -0.4632 -0.0000 0.2609 0.5317 -49.4513 -45.5155 -44.8834 0.0001 0.2427 -0.0000 -2.8345 1.1013 1.7333 0.0001 0.2427 -0.0000 -11.0693 -0.0002 -0.0201 0.4147 0.0001 1.4789 -0.5427 0.0001 3.7013 -0.0000 -700.8223 -383.2452 -130.0308 0.0010 4.3547 0.0002 -0.0001 -1.6821 0.0001 -168.7916 -124.6171 -87.4194 0.0001 0.5567 0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-MOLSCI-D140-105 FOO 19-Jun-2026 0 Title Card Required 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-274.414793 S2=0.787286 S2-1=0. S2A=0.750262 RMSD=7.369e-09 Dipole=-0.182245,-0.000001,0.1026628 Quadrupole=-2.1074157,0.8187555,1.2886602,0.000066,0.1804109,-0.0000051 PG=C01 [X(C7H13)] 0 0.496796 0.000007 0.425217 0 0.212225 -1.318631 -0.320872 0 -1.320173 -1.301474 -0.178145 0 -1.334715 -0.000004 0.607772 0 -1.320149 1.3015 -0.178107 0 0.212246 1.318614 -0.320911 0 0.839914 0.000018 1.463519 0 0.583998 -1.296956 -1.358008 0 0.686855 -2.174939 0.17954 0 -1.710702 -2.151941 0.398609 0 -1.877886 -1.25842 -1.128841 0 -1.79469 -0.00001 1.603834 0 -1.877901 1.258507 -1.128783 0 -1.710629 2.15195 0.398703 0 0.686912 2.174936 0.179442 0 0.58399 1.296882 -1.358056 0 2.568057 -0.00001 0.07648 0 2.930336 0.919067 0.548846 0 2.643791 0.000052 -1.01614 0 2.930289 -0.919159 0.548741