Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 56 56 773 (5D, 7F) def2TZVPP 105 C1[X(C15H22)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 180.16049999999996 0 1 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1148,-.0437,-.1237;-1.6681,-1.3947,-.5752;-1.7676,.1369,1.2516;-1.6589,.9877,-.9282;-3.1692,-1.1732,-.1445;-1.5689,-1.5604,-1.6574;-1.2188,-2.2553,-.0524;-3.1745,.172,.6489;-1.4824,1.0701,1.7605;-1.5977,-.7108,1.9326;-2.9922,1.3809,-.3104;-1.5451,.9651,-2.0176;-3.8413,-1.1363,-1.016;-3.5204,-1.9903,.5041;-4.0224,.2603,1.3463;-3.0069,2.3309,.2567;-3.7742,1.4574,-1.0834;1.0407,-.0133,-.0155;1.2023,-.8414,1.2841;1.3,-.7015,-1.3765;1.1725,1.5236,.0613;2.7473,-.8845,1.254;.7017,-1.8213,1.2431;.8004,-.2996,2.1529;2.8374,-.5306,-1.3546;.9729,-1.752,-1.3639;.7835,-.2003,-2.21;2.7117,1.5535,.2442;.5889,1.9618,.8861;.8154,1.9853,-.8724;2.7948,.0502,.0519;3.2479,-.4976,2.155;3.1639,-1.8796,1.0353;3.4174,-1.4619,-1.4457;3.2193,.1826,-2.1009;3.0349,1.877,1.2453;3.2643,2.1443,-.5021; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_736_L-TS-ABO-fo_tight_redo_stableSP/Gau-51989.inp" -scrdir="/fast/scratch/foo/job_736_L-TS-ABO-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 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 870 A 773 A 1139 870 1070.3246159608 37 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 -0.0369476365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 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4.909982 6.071201 5.694386 5.075188 7.247396 6.198369 6.297378 6.831800 5.366940 6.141558 6.305900 5.178660 7.843226 8.008693 7.750004 6.319738 7.095788 3.136357 4.044395 3.566824 2.253505 3.539088 5.033745 4.369518 2.839763 4.601618 3.816961 1.100668 3.019608 2.481919 2.216506 3.747054 4.308798 3.730768 2.531148 1.782468 0.000000 C15H22 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 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;8;11;18;19;20;21;22;25;28;31;6;7;9;10;12;13;14;15;16;17;23;24;26;27;29;30;32;33;34;35;36;37/rA:37nC0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1148,-.0437,-.1237;-1.6681,-1.3947,-.5751;-1.7677,.1369,1.2516;-1.6589,.9877,-.9282;-3.1692,-1.1732,-.1445;-1.5689,-1.5604,-1.6574;-1.2188,-2.2553,-.0523;-3.1745,.172,.6489;-1.4824,1.0701,1.7605;-1.5977,-.7108,1.9326;-2.9922,1.3809,-.3104;-1.5451,.9651,-2.0176;-3.8413,-1.1363,-1.016;-3.5204,-1.9903,.5041;-4.0224,.2603,1.3463;-3.0069,2.3309,.2567;-3.7741,1.4574,-1.0834;1.0407,-.0133,-.0155;1.2023,-.8414,1.2841;1.3,-.7015,-1.3765;1.1725,1.5236,.0613;2.7473,-.8845,1.254;.7017,-1.8213,1.2431;.8004,-.2996,2.1529;2.8374,-.5306,-1.3546;.9729,-1.752,-1.3639;.7835,-.2003,-2.21;2.7117,1.5535,.2442;.589,1.9618,.8861;.8154,1.9853,-.8725;2.7948,.0502,.0519;3.2479,-.4976,2.155;3.1639,-1.8796,1.0352;3.4174,-1.4619,-1.4457;3.2193,.1826,-2.1009;3.0349,1.877,1.2453;3.2643,2.1443,-.5021; 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2.52146 2.52758 2.54050 2.55094 2.56130 2.57292 2.58363 2.59235 2.60520 2.61640 2.64149 2.64825 2.66650 2.67608 2.67705 2.69291 2.69800 2.70486 2.71277 2.72320 2.72927 2.73362 2.74806 2.75762 2.76426 2.77327 2.78315 2.78937 2.79259 2.79851 2.80968 2.81585 2.82714 2.82930 2.83087 2.84721 2.85559 2.86254 2.87374 2.87955 2.89315 2.89829 2.91045 2.91107 2.92128 2.93076 2.93826 2.95302 2.96329 2.97971 2.99128 3.00101 3.00774 3.00972 3.02635 3.02937 3.03842 3.04685 3.05275 3.05691 3.07570 3.07783 3.09203 3.09887 3.11514 3.13141 3.13939 3.14503 3.15342 3.15798 3.16432 3.16987 3.17668 3.18488 3.19079 3.19187 3.20209 3.21516 3.22060 3.22482 3.23334 3.23735 3.24736 3.25425 3.25594 3.26649 3.27461 3.28329 3.28980 3.29374 3.30172 3.30706 3.31439 3.32852 3.33503 3.34426 3.34969 3.35333 3.35845 3.36104 3.36631 3.36839 3.37991 3.38813 3.39706 3.39962 3.40913 3.41746 3.42793 3.43568 3.44466 3.44770 3.45938 3.46564 3.47350 3.47639 3.48646 3.49493 3.50330 3.50989 3.51950 3.52521 3.52696 3.53617 3.53983 3.54837 3.55417 3.55980 3.56131 3.56970 3.57304 3.57784 3.58639 3.59298 3.60126 3.61098 3.61216 3.61531 3.62687 3.62970 3.63431 3.63548 3.65187 3.66191 3.66805 3.67860 3.68091 3.69352 3.70577 3.71022 3.71186 3.72393 3.72913 3.73407 3.74394 3.74985 3.76219 3.76563 3.77040 3.77970 3.78794 3.80264 3.80735 3.81767 3.82346 3.83285 3.84186 3.84964 3.85116 3.86103 3.86841 3.88274 3.89210 3.89896 3.91412 3.92049 3.92729 3.93047 3.93655 3.94113 3.95407 3.96291 3.96761 3.97504 3.99276 3.99934 4.00537 4.01007 4.01831 4.02138 4.02747 4.03697 4.04408 4.04822 4.05664 4.05876 4.06291 4.06637 4.07792 4.08512 4.09092 4.10492 4.11229 4.12104 4.13340 4.13833 4.14208 4.14728 4.15921 4.16771 4.17080 4.17692 4.18207 4.19069 4.20280 4.21022 4.21673 4.22116 4.22327 4.23434 4.24200 4.25410 4.25669 4.26094 4.26429 4.27911 4.28275 4.28619 4.29213 4.30179 4.31398 4.32090 4.32960 4.33247 4.34484 4.34968 4.35728 4.36699 4.36941 4.37405 4.38569 4.38908 4.39688 4.41152 4.41522 4.43041 4.43454 4.43916 4.44884 4.45663 4.46526 4.47181 4.47698 4.48860 4.49512 4.50083 4.51056 4.51763 4.52186 4.52985 4.54154 4.55643 4.56090 4.57346 4.57823 4.59153 4.59379 4.59793 4.60296 4.61767 4.62346 4.62940 4.63896 4.64641 4.65187 4.67030 4.67994 4.68697 4.69133 4.71374 4.72050 4.72415 4.72912 4.73788 4.74736 4.77599 4.78148 4.78817 4.79567 4.80771 4.81777 4.82347 4.82610 4.84317 4.85300 4.86685 4.88139 4.89208 4.90054 4.91399 4.92218 4.92651 4.93592 4.94555 4.95151 4.95577 4.98304 4.98328 4.99645 4.99705 5.01662 5.02051 5.02421 5.03529 5.04074 5.05054 5.06326 5.07043 5.07832 5.09731 5.10493 5.11368 5.13065 5.13830 5.14729 5.15177 5.16326 5.17058 5.17733 5.18304 5.19783 5.20855 5.22299 5.23116 5.23806 5.24171 5.25040 5.25411 5.25878 5.27275 5.28564 5.29792 5.30212 5.30411 5.31151 5.32856 5.33393 5.34213 5.35908 5.37117 5.39280 5.39713 5.40742 5.41399 5.42967 5.44040 5.45054 5.45532 5.46522 5.48709 5.51044 5.52685 5.54042 5.55058 5.56019 5.58146 5.59882 5.60326 5.61892 5.63595 5.64524 5.64804 5.66126 5.68385 5.69063 5.69834 5.70990 5.71649 5.72662 5.75111 5.76764 5.77169 5.77981 5.78875 5.80003 5.81276 5.86699 5.89210 5.90237 5.93288 5.93840 5.95779 5.97252 5.98778 6.00240 6.00385 22.87764 23.01763 23.18353 23.39936 23.44341 23.45818 23.46431 23.50601 23.56451 23.61196 23.62318 23.66869 23.70809 23.73511 23.84402 -10.29804 -10.29171 -10.28552 -10.28445 -10.28339 -10.28239 -10.28208 -10.28146 -10.28146 -10.28070 -10.28021 -10.27724 -10.27714 -10.26754 -10.25814 -0.99555 -0.97409 -0.85488 -0.85288 -0.82877 -0.81399 -0.78764 -0.77745 -0.70058 -0.69873 -0.68428 -0.67877 -0.63287 -0.59287 -0.57327 -0.57255 -0.56901 -0.55719 -0.54108 -0.52884 -0.50665 -0.50462 -0.50387 -0.49372 -0.47732 -0.46428 -0.46325 -0.44121 -0.43726 -0.42185 -0.41609 -0.41412 -0.40850 -0.40567 -0.39967 -0.39353 -0.37753 -0.36836 -0.36780 -0.30324 -0.22027 0.02937 0.10201 0.11246 0.12516 0.12805 0.13539 0.13826 0.14107 0.15321 0.15667 0.16132 0.16660 0.17051 0.17226 0.17638 0.17891 0.19084 0.19840 0.21229 0.21962 0.22630 0.22903 0.23318 0.24026 0.24358 0.24851 0.25756 0.26271 0.26519 0.26626 0.27033 0.27373 0.27768 0.28036 0.28606 0.29414 0.29896 0.30586 0.31370 0.31836 0.32191 0.33175 0.33675 0.34232 0.35315 0.35895 0.36026 0.36713 0.37830 0.39157 0.40115 0.40631 0.41484 0.41915 0.42991 0.43307 0.43762 0.44399 0.44827 0.45254 0.46478 0.46747 0.47060 0.47734 0.48117 0.48574 0.48887 0.49372 0.49923 0.50260 0.50432 0.50937 0.51109 0.51359 0.51725 0.52136 0.52451 0.52793 0.52996 0.53361 0.53645 0.54466 0.54917 0.55201 0.55358 0.56370 0.56520 0.56987 0.57345 0.57724 0.58383 0.58628 0.59108 0.59341 0.60092 0.60387 0.60669 0.61950 0.63499 0.64268 0.64990 0.65605 0.66162 0.67371 0.68351 0.70051 0.70378 0.71336 0.72823 0.74275 0.75572 0.76655 0.77184 0.78733 0.78928 0.79948 0.80211 0.82053 0.82453 0.83584 0.83708 0.84992 0.85563 0.86764 0.87173 0.89447 0.90400 0.91323 0.91975 0.92264 0.93224 0.93783 0.94636 0.96094 0.96261 0.96992 0.97372 0.98300 0.98838 0.99884 1.01390 1.01723 1.02649 1.02887 1.04648 1.05457 1.06280 1.07219 1.07691 1.07925 1.08267 1.08582 1.09027 1.09636 1.10384 1.11066 1.12221 1.12404 1.13105 1.13931 1.14730 1.15261 1.15837 1.16112 1.16984 1.17468 1.17966 1.18811 1.19219 1.19930 1.20351 1.20835 1.21466 1.21967 1.23230 1.23886 1.24866 1.25339 1.25625 1.26621 1.26878 1.27122 1.28317 1.29228 1.29372 1.29742 1.30588 1.31027 1.31526 1.32134 1.32793 1.34287 1.34580 1.34879 1.36858 1.37119 1.38160 1.38804 1.39965 1.40287 1.40774 1.41748 1.42402 1.42979 1.43445 1.43735 1.44028 1.44761 1.46078 1.46911 1.47162 1.47704 1.49239 1.50350 1.50557 1.50669 1.51468 1.52899 1.53169 1.54085 1.54433 1.54684 1.55477 1.55704 1.56275 1.57243 1.58344 1.58677 1.58990 1.59547 1.60051 1.60916 1.61348 1.61991 1.63115 1.63233 1.64170 1.64638 1.65871 1.66186 1.66390 1.68834 1.69927 1.70338 1.71373 1.72785 1.73786 1.74736 1.75479 1.76588 1.76956 1.77974 1.78609 1.79041 1.79474 1.80630 1.81386 1.81979 1.82419 1.84449 1.85465 1.86275 1.88039 1.89369 1.90049 1.91513 1.92611 1.92778 1.93505 1.95915 1.96311 1.98147 1.99263 1.99890 2.01069 2.03041 2.04989 2.07082 2.08280 2.08584 2.09696 2.12216 2.13506 2.14369 2.16120 2.17240 2.20231 2.22800 2.26353 2.27298 2.28986 2.29735 2.31552 2.34315 2.35249 2.38912 2.42104 2.42633 2.43686 2.44809 2.45709 2.46908 2.49018 2.49414 2.50255 2.51471 2.52092 2.52712 2.53987 2.55050 2.56252 2.57321 2.58209 2.59128 2.60388 2.61602 2.64117 2.64778 2.66640 2.67553 2.67707 2.69330 2.69791 2.70485 2.71224 2.72342 2.72809 2.73435 2.74839 2.75718 2.76493 2.77244 2.78383 2.78968 2.79317 2.79824 2.80926 2.81416 2.82729 2.82960 2.83141 2.84632 2.85567 2.86237 2.87320 2.87964 2.89301 2.89824 2.90994 2.91178 2.92141 2.93010 2.93934 2.95258 2.96488 2.97781 2.99307 3.00119 3.00838 3.00956 3.02659 3.02884 3.03864 3.04699 3.05346 3.05680 3.07640 3.07834 3.09250 3.09956 3.11567 3.13103 3.14004 3.14548 3.15391 3.15823 3.16509 3.16883 3.17545 3.18465 3.18956 3.19022 3.20259 3.21550 3.22072 3.22475 3.23333 3.23910 3.24818 3.25400 3.25662 3.26629 3.27487 3.28213 3.28977 3.29446 3.30217 3.30760 3.31488 3.32867 3.33510 3.34473 3.34902 3.35446 3.35823 3.36092 3.36613 3.36926 3.37945 3.38796 3.39677 3.39974 3.41140 3.41625 3.42719 3.43564 3.44671 3.44757 3.46044 3.46764 3.47222 3.47581 3.48627 3.49425 3.50325 3.50946 3.51890 3.52595 3.52774 3.53594 3.54077 3.54834 3.55610 3.56014 3.56089 3.56984 3.57246 3.57921 3.58631 3.59303 3.60156 3.61055 3.61183 3.61512 3.62682 3.62915 3.63393 3.63563 3.65256 3.66203 3.66851 3.67919 3.68093 3.69288 3.70496 3.70995 3.71134 3.72432 3.72954 3.73338 3.74560 3.74967 3.76157 3.76563 3.77115 3.77943 3.78814 3.80243 3.80903 3.81885 3.82294 3.83273 3.84193 3.84957 3.85111 3.86038 3.86795 3.88273 3.89181 3.89876 3.91600 3.92054 3.92777 3.93057 3.93575 3.94084 3.95485 3.96243 3.96709 3.97590 3.99193 3.99895 4.00525 4.00919 4.01836 4.02167 4.02912 4.03627 4.04445 4.04929 4.05627 4.05760 4.06220 4.06608 4.07727 4.08615 4.09119 4.10429 4.11347 4.12180 4.13282 4.13759 4.14130 4.14646 4.15904 4.16667 4.17125 4.17618 4.18188 4.18954 4.20241 4.20946 4.21688 4.22116 4.22252 4.23388 4.24115 4.25351 4.25613 4.25972 4.26339 4.27840 4.28254 4.28497 4.29153 4.30212 4.31365 4.32077 4.32927 4.33212 4.34436 4.34933 4.35804 4.36621 4.36815 4.37282 4.38528 4.38838 4.39630 4.41184 4.41497 4.42975 4.43429 4.43899 4.44759 4.45673 4.46452 4.47073 4.47628 4.48795 4.49468 4.49989 4.51084 4.51710 4.52179 4.52932 4.54182 4.55508 4.56078 4.57294 4.57766 4.59079 4.59345 4.59728 4.60309 4.61977 4.62338 4.62803 4.63832 4.64584 4.65177 4.67041 4.68008 4.68713 4.69084 4.71236 4.71989 4.72342 4.72844 4.73777 4.74718 4.77553 4.77989 4.78749 4.79505 4.80689 4.81684 4.82378 4.82550 4.84385 4.85228 4.86603 4.88123 4.89117 4.89943 4.91360 4.92165 4.92722 4.93512 4.94532 4.95158 4.95730 4.98275 4.98301 4.99623 4.99695 5.01609 5.01995 5.02497 5.03558 5.04030 5.05132 5.06318 5.07031 5.07855 5.09808 5.10652 5.11368 5.13031 5.13771 5.14694 5.15141 5.16311 5.17074 5.17766 5.18369 5.19793 5.20824 5.22202 5.23097 5.23729 5.24193 5.24930 5.25486 5.26003 5.27357 5.28539 5.29777 5.30144 5.30410 5.31082 5.32808 5.33349 5.34278 5.35875 5.37159 5.39159 5.39646 5.40733 5.41365 5.43004 5.44041 5.45033 5.45505 5.46554 5.48688 5.51147 5.52642 5.54123 5.55031 5.56041 5.58304 5.59918 5.60368 5.61867 5.63636 5.64584 5.64821 5.66202 5.68343 5.69048 5.69854 5.70941 5.71626 5.72645 5.75082 5.76771 5.77187 5.77974 5.78864 5.80019 5.81218 5.86773 5.89162 5.90200 5.93276 5.93824 5.95784 5.97204 5.98755 6.00206 6.00340 22.87330 23.01231 23.19379 23.39899 23.44333 23.45824 23.46415 23.50548 23.56366 23.61134 23.62262 23.66908 23.70802 23.73523 23.84248 1-A. 0.5747 -0.5807 0.1846 0.8376 -93.9688 -94.4407 -92.4233 0.3899 0.0150 0.3844 -0.3579 -0.8298 1.1877 0.3899 0.0150 0.3844 -3.3099 -6.8413 -1.0931 4.4691 -0.1827 -1.3193 0.6193 2.7874 2.6375 0.0171 -3130.7292 -763.5442 -634.4941 -4.4564 2.5658 -3.3573 2.8923 8.8407 0.6609 -639.0640 -609.9074 -231.7204 -2.6572 -9.5984 8.3440 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= 865 865 865 865 865 MxSgAt= 37 MxSgA2= 37. 1 open 1 0 1 -584.419172891308 -584.514943714793 -0.095770823485 -584.598522742178 -0.083579027386 -584.625912948100 -0.027390205922 -584.628840532176 -0.002927584076 -584.630715343041 -0.001874810865 -584.631405665336 -0.000690322295 -584.631777889099 -0.000372223763 -584.631894593423 -0.000116704324 -584.631944882824 -0.000050289401 -584.631960040568 -0.000015157744 -584.631962285241 -0.000002244673 -584.631958395748 0.000003889493 -584.631952719078 0.000005676670 -584.631923670737 0.000029048341 -584.631945442414 -0.000021771677 -584.631945690329 -0.000000247915 -584.631945790280 -0.000000099952 -584.631945862381 -0.000000072100 -584.631945946217 -0.000000083836 -584.631945980106 -0.000000033889 -584.631945989398 -0.000000009292 -584.631945994479 -0.000000005081 -584.631945996714 -0.000000002234 -584.631945997560 -0.000000000846 -584.631945997639 -0.000000000079 -584.631945997676 -0.000000000038 -584.631945998 27 0.4917 5.810585151250e+02 -3.495166564315e+03 1.259188434868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64422931506 LenY= 64422173736 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. 0.4917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C H H C H H C H H H H H H C C C C C H H C H H C H H C H H H H H H 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.15310 0.04842 -0.00233 0.08823 -0.02292 -0.00046 0.00077 -0.01731 -0.00110 -0.00036 -0.03029 -0.00603 0.00034 -0.00079 -0.00001 0.01350 0.00489 -0.00782 -0.05426 -0.06120 -0.06127 0.02063 -0.00011 0.00024 0.01988 0.00024 -0.00001 0.01825 -0.00016 0.00049 -0.06736 -0.00135 -0.00104 -0.00132 -0.00099 -0.00096 -0.00127 -86.05663 27.21808 -1.30935 49.59311 -12.88122 -1.03145 1.72154 -9.72929 -2.46306 -0.79761 -17.02397 -13.47481 0.75507 -1.77322 -0.01288 30.16694 10.92430 -4.39816 -30.49912 -34.40109 -34.43706 11.59545 -0.23969 0.52528 11.17409 0.53231 -0.01716 10.25551 -0.35752 1.10234 -37.86221 -3.00714 -2.32543 -2.94487 -2.21875 -2.15231 -2.82752 -30.70715 9.71209 -0.46721 17.69605 -4.59634 -0.36805 0.61429 -3.47165 -0.87888 -0.28461 -6.07458 -4.80815 0.26943 -0.63273 -0.00460 10.76432 3.89806 -1.56937 -10.88284 -12.27517 -12.28800 4.13755 -0.08553 0.18743 3.98719 0.18994 -0.00612 3.65942 -0.12757 0.39334 -13.51018 -1.07302 -0.82977 -1.05080 -0.79171 -0.76800 -1.00893 -28.70540 9.07898 -0.43675 16.54248 -4.29671 -0.34405 0.57424 -3.24534 -0.82159 -0.26605 -5.67859 -4.49471 0.25186 -0.59148 -0.00430 10.06261 3.64395 -1.46707 -10.17341 -11.47497 -11.48697 3.86783 -0.07995 0.17521 3.72728 0.17756 -0.00572 3.42087 -0.11926 0.36770 -12.62947 -1.00307 -0.77568 -0.98230 -0.74010 -0.71793 -0.94316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.468452 -0.015987 -0.002186 0.022811 -0.025387 -0.004642 0.000906 -0.024407 -0.001662 -0.000413 0.003811 -0.025168 -0.001078 -0.001187 -0.001041 0.000992 0.006638 0.161712 -0.005159 0.000284 -0.001141 0.004633 -0.000188 0.000103 0.003639 0.001045 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-0.6568 -0.1068 0.6481 0.754 -0.0012 1.0E-4 0.0011 -0.662 0.062 0.6 -0.236 0.022 0.214 -0.221 0.021 0.2 14 H 1 0.8371 0.0772 0.5415 -0.3266 0.8648 0.3815 -0.4388 -0.4962 0.7491 -0.0022 -8.0E-4 0.003 -1.167 -0.441 1.608 -0.416 -0.157 0.574 -0.389 -0.147 0.536 15 H 1 0.5668 0.8237 -0.0149 0.5315 -0.3518 0.7705 -0.6295 0.4446 0.6372 -0.0061 -0.0047 0.0108 -3.244 -2.512 5.756 -1.158 -0.896 2.054 -1.082 -0.838 1.92 16 H 1 0.145 0.6988 0.7005 -0.0317 -0.7043 0.7092 0.9889 -0.125 -0.0799 -0.0046 -0.0022 0.0069 -2.478 -1.198 3.676 -0.884 -0.427 1.312 -0.827 -0.4 1.226 17 H 1 -0.0511 0.3938 0.9178 0.0065 0.9191 -0.394 0.9987 0.0142 0.0496 -0.0824 -0.08 0.1624 -11.051 -10.736 21.787 -3.943 -3.831 7.774 -3.686 -3.581 7.268 18 C 13 -0.6089 -0.3707 0.7013 0.7933 -0.2837 0.5388 -7.0E-4 0.8844 0.4668 -0.0348 0.0123 0.0225 -4.675 1.654 3.021 -1.668 0.59 1.078 -1.559 0.552 1.008 19 C 13 0.5013 0.5053 0.7024 0.8416 -0.0963 -0.5314 -0.2009 0.8576 -0.4735 -0.0341 0.0112 0.0229 -4.57 1.501 3.07 -1.631 0.535 1.095 -1.524 0.501 1.024 20 C 13 -0.4995 0.8626 0.0805 0.8549 0.5058 -0.1154 0.1403 -0.0111 0.9901 -0.0309 0.0084 0.0225 -4.151 1.126 3.025 -1.481 0.402 1.079 -1.385 0.376 1.009 21 C 13 0.3 -0.3529 0.8863 0.0075 0.9299 0.3677 0.9539 0.1037 -0.2816 -0.0043 -0.0012 0.0055 -0.58 -0.161 0.74 -0.207 -0.057 0.264 -0.193 -0.054 0.247 22 C 13 0.5806 0.7862 -0.2115 0.7415 -0.6179 -0.2613 0.3362 0.0051 0.9418 -0.0033 0.0012 0.002 -1.738 0.662 1.076 -0.62 0.236 0.384 -0.58 0.221 0.359 23 H 1 -0.5227 0.1895 0.8312 0.6733 0.6898 0.2661 -0.5229 0.6988 -0.4882 -0.004 6.0E-4 0.0034 -2.132 0.303 1.829 -0.761 0.108 0.653 -0.711 0.101 0.61 24 H 1 -0.3939 0.4012 0.827 -0.0715 0.8836 -0.4627 0.9164 0.2414 0.3193 -0.0046 -6.0E-4 0.0052 -0.613 -0.083 0.695 -0.219 -0.029 0.248 -0.204 -0.028 0.232 25 C 13 0.4676 0.8026 0.3705 -0.2595 -0.276 0.9255 0.845 -0.5289 0.0793 -0.0041 0.0015 0.0026 -2.167 0.798 1.369 -0.773 0.285 0.488 -0.723 0.266 0.457 26 H 1 0.3697 -0.1483 0.9172 0.6642 0.7325 -0.1493 -0.6497 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2.20231 2.22800 2.26353 2.27298 2.28986 2.29735 2.31552 2.34315 2.35249 2.38912 2.42104 2.42633 2.43686 2.44809 2.45709 2.46908 2.49018 2.49414 2.50255 2.51471 2.52092 2.52712 2.53987 2.55050 2.56252 2.57321 2.58209 2.59128 2.60388 2.61602 2.64117 2.64778 2.66640 2.67553 2.67707 2.69330 2.69791 2.70485 2.71224 2.72342 2.72809 2.73435 2.74839 2.75718 2.76493 2.77244 2.78383 2.78968 2.79317 2.79824 2.80926 2.81416 2.82729 2.82960 2.83141 2.84632 2.85567 2.86237 2.87320 2.87964 2.89301 2.89824 2.90994 2.91178 2.92141 2.93010 2.93934 2.95258 2.96488 2.97781 2.99307 3.00119 3.00838 3.00956 3.02659 3.02884 3.03864 3.04699 3.05346 3.05680 3.07640 3.07834 3.09250 3.09956 3.11567 3.13103 3.14004 3.14548 3.15391 3.15823 3.16509 3.16883 3.17545 3.18465 3.18956 3.19022 3.20259 3.21550 3.22072 3.22475 3.23333 3.23910 3.24818 3.25400 3.25662 3.26629 3.27487 3.28213 3.28977 3.29446 3.30217 3.30760 3.31488 3.32867 3.33510 3.34473 3.34902 3.35446 3.35823 3.36092 3.36613 3.36926 3.37945 3.38796 3.39677 3.39974 3.41140 3.41625 3.42719 3.43564 3.44671 3.44757 3.46044 3.46764 3.47222 3.47581 3.48627 3.49425 3.50325 3.50946 3.51890 3.52595 3.52774 3.53594 3.54077 3.54834 3.55610 3.56014 3.56089 3.56984 3.57246 3.57921 3.58631 3.59303 3.60156 3.61055 3.61183 3.61512 3.62682 3.62915 3.63393 3.63563 3.65256 3.66203 3.66851 3.67919 3.68093 3.69288 3.70496 3.70995 3.71134 3.72432 3.72954 3.73338 3.74560 3.74967 3.76157 3.76563 3.77115 3.77943 3.78814 3.80243 3.80903 3.81885 3.82294 3.83273 3.84193 3.84957 3.85111 3.86038 3.86795 3.88273 3.89181 3.89876 3.91600 3.92054 3.92777 3.93057 3.93575 3.94084 3.95485 3.96243 3.96709 3.97590 3.99193 3.99895 4.00525 4.00919 4.01836 4.02167 4.02912 4.03627 4.04445 4.04929 4.05627 4.05760 4.06220 4.06608 4.07727 4.08615 4.09119 4.10429 4.11347 4.12180 4.13282 4.13759 4.14130 4.14646 4.15904 4.16667 4.17125 4.17618 4.18188 4.18954 4.20241 4.20946 4.21688 4.22116 4.22252 4.23388 4.24115 4.25351 4.25613 4.25972 4.26339 4.27840 4.28254 4.28497 4.29153 4.30212 4.31365 4.32077 4.32927 4.33212 4.34436 4.34933 4.35804 4.36621 4.36815 4.37282 4.38528 4.38838 4.39630 4.41184 4.41497 4.42975 4.43429 4.43899 4.44759 4.45673 4.46452 4.47073 4.47628 4.48795 4.49468 4.49989 4.51084 4.51710 4.52179 4.52932 4.54182 4.55508 4.56078 4.57294 4.57766 4.59079 4.59345 4.59728 4.60309 4.61977 4.62338 4.62803 4.63832 4.64584 4.65177 4.67041 4.68008 4.68713 4.69084 4.71236 4.71989 4.72342 4.72844 4.73777 4.74718 4.77553 4.77989 4.78749 4.79505 4.80689 4.81684 4.82378 4.82550 4.84385 4.85228 4.86603 4.88123 4.89117 4.89943 4.91360 4.92165 4.92722 4.93512 4.94532 4.95158 4.95730 4.98275 4.98301 4.99623 4.99695 5.01609 5.01995 5.02497 5.03558 5.04030 5.05132 5.06318 5.07031 5.07855 5.09808 5.10652 5.11368 5.13031 5.13771 5.14694 5.15141 5.16311 5.17074 5.17766 5.18369 5.19793 5.20824 5.22202 5.23097 5.23729 5.24193 5.24930 5.25486 5.26003 5.27357 5.28539 5.29777 5.30144 5.30410 5.31082 5.32808 5.33349 5.34278 5.35875 5.37159 5.39159 5.39646 5.40733 5.41365 5.43004 5.44041 5.45033 5.45505 5.46554 5.48688 5.51147 5.52642 5.54123 5.55031 5.56041 5.58304 5.59918 5.60368 5.61867 5.63636 5.64584 5.64821 5.66202 5.68343 5.69048 5.69854 5.70941 5.71626 5.72645 5.75082 5.76771 5.77187 5.77974 5.78864 5.80019 5.81218 5.86773 5.89162 5.90200 5.93276 5.93824 5.95784 5.97204 5.98755 6.00206 6.00340 22.87330 23.01231 23.19379 23.39899 23.44333 23.45824 23.46415 23.50548 23.56366 23.61134 23.62262 23.66908 23.70802 23.73523 23.84248 1-A. 0.5747 -0.5807 0.1846 0.8376 -93.9688 -94.4407 -92.4233 0.3899 0.0150 0.3844 -0.3579 -0.8298 1.1877 0.3899 0.0150 0.3844 -3.3099 -6.8413 -1.0931 4.4691 -0.1827 -1.3193 0.6193 2.7874 2.6375 0.0171 -3130.7292 -763.5442 -634.4941 -4.4564 2.5658 -3.3573 2.8923 8.8407 0.6609 -639.0640 -609.9074 -231.7204 -2.6572 -9.5984 8.3440 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2026-06-20T00:00:00.000 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-584.631946 S2=0.491681 S2-1=0. S2A=0.061086 RMSD=7.131e-09 Dipole=0.22611,-0.2284784,0.0726376 Quadrupole=-0.266065,-0.6169407,0.8830057,0.2898922,0.0111827,0.2857982 PG=C01 [X(C15H22)] 0 -1.114838 -0.043725 -0.123747 0 -1.668126 -1.39472 -0.575145 0 -1.767651 0.136893 1.251588 0 -1.658873 0.987665 -0.928231 0 -3.169215 -1.173239 -0.14454 0 -1.568907 -1.560357 -1.657375 0 -1.218769 -2.255262 -0.052348 0 -3.174505 0.172003 0.648887 0 -1.482364 1.070138 1.760451 0 -1.597671 -0.710803 1.932643 0 -2.992242 1.380901 -0.3104 0 -1.545127 0.965062 -2.017601 0 -3.841277 -1.136255 -1.016001 0 -3.520351 -1.990258 0.50406 0 -4.022378 0.260259 1.346338 0 -3.006914 2.330855 0.256679 0 -3.774148 1.457359 -1.083407 0 1.040691 -0.013307 -0.015545 0 1.202275 -0.841428 1.284063 0 1.299971 -0.701519 -1.37647 0 1.172536 1.523624 0.061288 0 2.747288 -0.884516 1.254031 0 0.701699 -1.821255 1.243091 0 0.800387 -0.299584 2.152914 0 2.837442 -0.530574 -1.35462 0 0.972864 -1.751986 -1.363857 0 0.783493 -0.20031 -2.210046 0 2.711668 1.553529 0.244246 0 0.588954 1.961792 0.886116 0 0.815372 1.985299 -0.872452 0 2.794811 0.050165 0.051913 0 3.247857 -0.497638 2.155029 0 3.16389 -1.879634 1.035247 0 3.417384 -1.461866 -1.445725 0 3.219341 0.182578 -2.100866 0 3.03493 1.877027 1.245257 0 3.264339 2.144337 -0.502058