Gaussian 16 19-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 14 14 19 20 281 (5D, 7F) def2TZVPP 36 C1[X(C5H9)] UwB97XD def2TZVPP Stability #p uwb97xd def2tzvpp pop=nboread Stable=Opt 60.0535 0 2 AuxInfo=1/0/N:1;2;3;4;11;5;6;7;8;9;10;12;13;14/rA:14nC0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:.0509,0,-.4676;-.6213,1.1338,.2559;-.6213,-1.1338,.2559;-1.5312,0,-.049;-.7712,2.0713,-.291;-.316,1.2905,1.3031;-.316,-1.2905,1.3031;-.7712,-2.0713,-.291;.2051,0,-1.546;-2.3152,0,-.8052;2.2199,0,.0213;2.5661,-.9275,-.4424;2.5661,.9276,-.4424;2.1695,0,1.1131; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-249366.inp" -scrdir="/home/foo/scratch/" CPU=64-127 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 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 315 A 281 A 408 315 170.7689829730 14 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 -0.0064585564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;11;5;6;7;8;9;10;12;13;14/rA:14nC0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:.0509,0,-.4676;-.6213,1.1338,.2559;-.6213,-1.1338,.2559;-1.5311,0,-.049;-.7712,2.0713,-.291;-.3159,1.2905,1.3031;-.3159,-1.2905,1.3031;-.7712,-2.0713,-.291;.2051,0,-1.546;-2.3152,0,-.8052;2.2199,0,.0213;2.5661,-.9275,-.4424;2.5661,.9276,-.4424;2.1695,0,1.1131; 0.000000 1.503540 0.000000 1.503539 2.267536 0.000000 1.636493 1.485352 1.485352 0.000000 2.235447 1.095644 3.254804 2.219491 0.000000 2.221541 1.102036 2.658350 2.229401 1.832506 0.000000 2.221541 2.658350 1.102037 2.229401 3.748281 2.580924 0.000000 2.235447 3.254804 1.095643 2.219491 4.142520 3.748281 1.832506 0.000000 1.089377 2.283633 2.283632 2.292469 2.611194 3.170833 3.170833 2.611194 0.000000 2.390073 2.297993 2.297992 1.089312 2.634081 3.179211 3.179210 2.634080 2.626870 0.000000 2.223391 3.068005 3.068004 3.751701 3.651640 3.120730 3.120730 3.651638 2.552612 4.609786 0.000000 2.680864 3.859504 3.269444 4.219283 4.489256 4.033927 3.388908 3.531093 2.766325 4.981841 1.093251 0.000000 2.680858 3.269432 3.859499 4.219275 3.531082 3.388892 4.033921 4.489254 2.766325 4.981834 1.093252 1.855111 0.000000 2.643291 3.131862 3.131857 3.878811 3.861278 2.806909 2.806903 3.861269 3.306037 4.877743 1.093039 1.854027 1.854027 0.000000 C5H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;11;5;6;7;8;9;10;12;13;14/rA:14nC0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:.0509,0,-.4676;-.6213,1.1338,.2559;-.6213,-1.1338,.2559;-1.5311,0,-.049;-.7712,2.0713,-.291;-.3159,1.2905,1.3031;-.3159,-1.2905,1.3031;-.7712,-2.0713,-.291;.2051,0,-1.546;-2.3152,0,-.8052;2.2199,0,.0213;2.5661,-.9275,-.4424;2.5661,.9276,-.4424;2.1695,0,1.1131; 8.8506213 3.7765223 3.0463356 -10.31412 -10.30195 -10.30028 -10.30025 -10.27407 -1.01293 -0.78515 -0.76838 -0.67594 -0.66652 -0.60355 -0.50869 -0.49937 -0.48349 -0.48225 -0.45240 -0.42786 -0.42137 -0.35061 -0.23305 0.11229 0.12408 0.14272 0.14817 0.15343 0.18602 0.19570 0.19622 0.21752 0.23089 0.23219 0.23789 0.26112 0.27433 0.27965 0.30587 0.30834 0.31199 0.33823 0.34897 0.36084 0.37076 0.39322 0.44481 0.46816 0.47069 0.48098 0.49140 0.49309 0.50862 0.51744 0.52083 0.52789 0.54121 0.55796 0.56528 0.56816 0.57329 0.58569 0.64207 0.65003 0.65951 0.67853 0.71801 0.78616 0.84801 0.86920 0.90843 0.93096 0.93165 0.94057 0.95515 0.96093 0.96697 0.99180 1.00413 1.02097 1.03339 1.05949 1.06902 1.07839 1.09702 1.10155 1.13017 1.14530 1.15254 1.18036 1.19994 1.20471 1.22482 1.26145 1.26639 1.29674 1.31123 1.31867 1.33832 1.35000 1.38124 1.42617 1.43619 1.45336 1.47989 1.49884 1.49982 1.51900 1.52711 1.54145 1.54768 1.57174 1.58328 1.60206 1.63300 1.64281 1.66887 1.68581 1.68699 1.70923 1.73298 1.75925 1.81298 1.86272 1.90469 1.91796 2.00279 2.08445 2.11051 2.15738 2.23415 2.23491 2.35795 2.37378 2.43140 2.45067 2.48234 2.57250 2.57517 2.62599 2.64193 2.66560 2.66718 2.70654 2.70774 2.74372 2.78880 2.79270 2.83388 2.83568 2.85189 2.85223 2.89259 2.92401 2.92896 2.94076 2.96846 3.00052 3.00522 3.02145 3.03816 3.07043 3.07310 3.08473 3.12543 3.17387 3.18095 3.19185 3.20078 3.22804 3.23927 3.26816 3.27190 3.28747 3.32187 3.34734 3.35446 3.36467 3.37681 3.40078 3.40576 3.42594 3.43211 3.46575 3.51786 3.53156 3.54600 3.58594 3.59425 3.62502 3.62608 3.66193 3.72021 3.73939 3.74493 3.74731 3.75907 3.77727 3.78152 3.78666 3.84557 3.87319 3.87679 3.94315 3.95273 3.96095 3.96241 3.98426 3.99462 3.99755 4.01715 4.02461 4.03638 4.04466 4.05177 4.07814 4.10805 4.11605 4.12374 4.15232 4.19741 4.19778 4.22081 4.24052 4.25049 4.30294 4.30711 4.33737 4.34850 4.37546 4.38814 4.40130 4.47407 4.49813 4.56153 4.56824 4.57467 4.60711 4.67749 4.69473 4.70030 4.76673 4.78350 4.79602 4.80951 4.85265 4.89173 4.89543 4.96597 4.99106 5.00895 5.02472 5.02642 5.06645 5.06868 5.14943 5.20437 5.24727 5.27036 5.27824 5.31650 5.35638 5.36881 5.42345 5.42988 5.44158 5.46970 5.50472 5.51184 5.55489 5.56538 5.58901 5.61633 5.64317 5.72973 5.75092 5.80357 5.81664 5.92533 23.09321 23.28139 23.47157 23.49456 23.58472 -10.31520 -10.29997 -10.29996 -10.29761 -10.26372 -1.00741 -0.78309 -0.73705 -0.66953 -0.66064 -0.60176 -0.50666 -0.49285 -0.47352 -0.47212 -0.45117 -0.42268 -0.41636 -0.31260 0.02134 0.11474 0.12910 0.14794 0.15376 0.15592 0.18770 0.19722 0.20051 0.22018 0.23183 0.23420 0.24023 0.26326 0.27467 0.27973 0.30958 0.31003 0.32843 0.34401 0.34930 0.36316 0.37664 0.40185 0.44562 0.47012 0.47520 0.48201 0.49316 0.49427 0.51093 0.52272 0.52477 0.52915 0.54268 0.55922 0.56825 0.57519 0.58054 0.58889 0.64339 0.65263 0.66477 0.68384 0.72063 0.79062 0.85303 0.87066 0.90999 0.93222 0.93348 0.94191 0.96093 0.96168 0.97230 1.00024 1.00621 1.03075 1.03581 1.06625 1.07199 1.08104 1.10262 1.10401 1.13252 1.15020 1.15386 1.18527 1.20483 1.21115 1.23001 1.26262 1.27547 1.29832 1.31249 1.32427 1.34058 1.35278 1.38787 1.42804 1.43980 1.45456 1.48214 1.50257 1.50288 1.52654 1.52993 1.54404 1.55556 1.57785 1.58531 1.60926 1.63794 1.65594 1.67008 1.68823 1.69052 1.71390 1.73595 1.76299 1.82022 1.86445 1.91537 1.92474 2.01165 2.08731 2.11757 2.15874 2.23799 2.24141 2.36448 2.38334 2.43478 2.45334 2.48459 2.57672 2.57787 2.63035 2.64372 2.66936 2.67204 2.70867 2.71373 2.75096 2.79246 2.80076 2.83788 2.83959 2.85525 2.85621 2.90215 2.92878 2.94346 2.94601 2.98584 3.00980 3.01205 3.02979 3.04557 3.07519 3.07863 3.08769 3.13046 3.18263 3.18549 3.20196 3.20336 3.23201 3.24129 3.27797 3.28730 3.30276 3.32842 3.35366 3.36901 3.37392 3.38440 3.40689 3.40863 3.42677 3.44428 3.47214 3.52227 3.53329 3.54992 3.59045 3.60100 3.63394 3.63426 3.67200 3.72565 3.74109 3.75072 3.75088 3.76272 3.78054 3.78644 3.79628 3.85119 3.87896 3.87965 3.94419 3.95504 3.96344 3.96454 3.98492 3.99855 4.00149 4.02072 4.02922 4.04080 4.04336 4.05526 4.08219 4.11143 4.11634 4.12746 4.15467 4.19879 4.20015 4.22523 4.24220 4.25251 4.30329 4.31037 4.33893 4.35107 4.37823 4.38935 4.40274 4.47675 4.50045 4.56459 4.57011 4.57553 4.60930 4.68500 4.70125 4.71331 4.76804 4.78574 4.79974 4.81124 4.85702 4.89263 4.89683 4.97150 4.99646 5.02101 5.02560 5.03045 5.07632 5.07805 5.15091 5.20653 5.25235 5.27715 5.28068 5.32014 5.35743 5.38521 5.42458 5.43172 5.44442 5.47449 5.50557 5.51386 5.55941 5.56993 5.59393 5.62166 5.64501 5.73051 5.76186 5.80496 5.81771 5.92670 23.09761 23.28201 23.47211 23.49570 23.60025 2-A. -0.5378 0.0000 -0.7996 0.9636 -36.8560 -31.2701 -31.5825 -0.0000 1.3506 0.0000 -3.6198 1.9661 1.6537 -0.0000 1.3506 0.0000 -8.3461 0.0000 -0.6267 -0.6950 -0.0000 -5.8376 0.4368 -0.0000 -1.8634 0.0000 -455.3560 -165.9915 -78.2593 -0.0001 5.5112 0.0000 -0.0000 2.3528 -0.0000 -97.4078 -82.9723 -42.5621 0.0000 0.1781 -0.0000 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= 315 315 315 315 315 MxSgAt= 14 MxSgA2= 14. 1 open 1 0 1 -195.715506217638 -195.746860691281 -0.031354473643 -195.776762847286 -0.029902156005 -195.781060507372 -0.004297660087 -195.781645770074 -0.000585262702 -195.782066492489 -0.000420722414 -195.782114308883 -0.000047816394 -195.782126376918 -0.000012068035 -195.782129706754 -0.000003329835 -195.782050853112 0.000078853642 -195.782051430945 -0.000000577833 -195.782051504912 -0.000000073967 -195.782051531875 -0.000000026963 -195.782051562200 -0.000000030325 -195.782051568911 -0.000000006711 -195.782051570125 -0.000000001214 -195.782051570213 -0.000000000088 -195.782051570228 -0.000000000015 -195.782051570230 -0.000000000002 -195.782051570 19 0.7775 1.945465832365e+02 -7.943513459352e+02 2.332601867119e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719254924 LenY= 68719155258 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. 0.7775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H H H C H H H 13 13 13 13 1 1 1 1 1 1 13 1 1 1 0.07783 -0.00125 -0.00125 0.01871 -0.00012 0.00344 0.00344 -0.00012 0.00554 -0.00432 0.19234 -0.00953 -0.00953 -0.00970 87.49060 -1.40421 -1.40411 21.03466 -0.55073 15.39867 15.39861 -0.55073 24.76908 -19.30314 216.23080 -42.60467 -42.60488 -43.37382 31.21882 -0.50106 -0.50102 7.50569 -0.19651 5.49463 5.49461 -0.19652 8.83822 -6.88784 77.15653 -15.20240 -15.20248 -15.47686 29.18372 -0.46839 -0.46836 7.01641 -0.18370 5.13644 5.13642 -0.18370 8.26208 -6.43883 72.12683 -14.21139 -14.21146 -14.46795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.132410 0.035328 0.035328 0.083083 0.000322 0.004133 0.004133 0.000322 0.004514 0.012504 0.815451 0.003809 0.003808 -0.003038 0.070120 -0.016266 -0.016266 -0.209494 0.005643 -0.002687 -0.002687 0.005643 -0.001234 -0.027818 -0.451379 0.027765 0.027767 -0.057495 0.062291 -0.019062 -0.019062 0.126411 -0.005965 -0.001445 -0.001445 -0.005965 -0.003280 0.015314 -0.364072 -0.031574 -0.031576 0.060532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.000000 -0.019188 0.019188 0.000000 -0.002752 -0.001853 0.001853 0.002752 -0.000000 0.000000 0.000004 -0.026898 0.026898 0.000000 -0.061160 -0.025967 -0.025967 -0.311047 0.000180 0.001502 0.001502 0.000180 0.006652 0.012712 0.329782 -0.000136 -0.000135 0.001259 -0.000000 0.009137 -0.009137 -0.000000 -0.002242 0.004780 -0.004780 0.002242 -0.000000 0.000000 0.000001 0.043800 -0.043799 -0.000001 0.9609 0.0 0.2768 -0.0 1.0 0.0 -0.2768 -0.0 0.9609 -0.15 0.0701 0.0799 -20.132 9.409 10.723 -7.184 3.357 3.826 -6.715 3.139 3.577 1 C 13 0.3196 -0.1765 0.931 0.3387 0.9389 0.0617 0.8849 -0.2956 -0.3599 -0.0297 -0.0226 0.0523 -3.987 -3.031 7.018 -1.423 -1.082 2.504 -1.33 -1.011 2.341 2 C 13 0.3196 0.1765 0.931 -0.3387 0.9389 -0.0617 0.8849 0.2956 -0.3599 -0.0297 -0.0226 0.0523 -3.987 -3.031 7.018 -1.423 -1.082 2.504 -1.33 -1.011 2.341 3 C 13 0.0 1.0 0.0 0.7313 -0.0 0.6821 -0.6821 -0.0 0.7313 -0.2095 -0.2071 0.4165 -28.112 -27.785 55.897 -10.031 -9.914 19.945 -9.377 -9.268 18.645 4 C 13 0.0534 0.1945 0.9794 0.9266 0.3559 -0.1212 -0.3722 0.9141 -0.1612 -0.0064 -8.0E-4 0.0072 -3.415 -0.404 3.819 -1.219 -0.144 1.363 -1.139 -0.135 1.274 5 H 1 0.2027 0.7369 -0.6449 0.0479 0.6503 0.7582 0.9781 -0.1846 0.0965 -0.0074 0.0027 0.0046 -3.937 1.467 2.471 -1.405 0.523 0.882 -1.313 0.489 0.824 6 H 1 -0.2027 0.7369 0.6449 0.0479 -0.6503 0.7582 0.9781 0.1846 0.0965 -0.0074 0.0027 0.0046 -3.937 1.467 2.471 -1.405 0.523 0.882 -1.313 0.489 0.824 7 H 1 0.0534 -0.1945 0.9794 0.9266 -0.3559 -0.1212 0.3722 0.9141 0.1612 -0.0064 -8.0E-4 0.0072 -3.415 -0.404 3.819 -1.219 -0.144 1.363 -1.139 -0.135 1.274 8 H 1 -0.4973 0.0 0.8676 0.0 1.0 0.0 0.8676 -0.0 0.4973 -0.0071 -0.0012 0.0083 -3.784 -0.659 4.443 -1.35 -0.235 1.585 -1.262 -0.22 1.482 9 H 1 -0.0 1.0 -0.0 0.7449 0.0 -0.6671 0.6671 0.0 0.7449 -0.0278 0.0011 0.0267 -14.842 0.597 14.245 -5.296 0.213 5.083 -4.951 0.199 4.752 10 H 1 -0.0 1.0 0.0 -0.2522 -0.0 0.9677 0.9677 0.0 0.2522 -0.4514 -0.45 0.9014 -60.571 -60.388 120.958 -21.613 -21.548 43.161 -20.204 -20.143 40.347 11 C 13 -0.2167 -0.4989 0.8391 0.8944 0.243 0.3755 -0.3912 0.8319 0.3936 -0.0576 -0.0036 0.0611 -30.723 -1.897 32.62 -10.963 -0.677 11.64 -10.248 -0.633 10.881 12 H 1 -0.2167 0.4989 0.8391 0.8944 -0.243 0.3755 0.3912 0.8319 -0.3936 -0.0576 -0.0036 0.0611 -30.723 -1.897 32.62 -10.963 -0.677 11.64 -10.248 -0.633 10.881 13 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H H H C H H H 13 13 13 13 1 1 1 1 1 1 13 1 1 1 0.07783 -0.00125 -0.00125 0.01871 -0.00012 0.00344 0.00344 -0.00012 0.00554 -0.00432 0.19234 -0.00953 -0.00953 -0.00970 87.49060 -1.40421 -1.40411 21.03466 -0.55073 15.39867 15.39861 -0.55073 24.76908 -19.30314 216.23080 -42.60467 -42.60488 -43.37382 31.21882 -0.50106 -0.50102 7.50569 -0.19651 5.49463 5.49461 -0.19652 8.83822 -6.88784 77.15653 -15.20240 -15.20248 -15.47686 29.18372 -0.46839 -0.46836 7.01641 -0.18370 5.13644 5.13642 -0.18370 8.26208 -6.43883 72.12683 -14.21139 -14.21146 -14.46795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.132410 0.035328 0.035328 0.083083 0.000322 0.004133 0.004133 0.000322 0.004514 0.012504 0.815451 0.003809 0.003808 -0.003038 0.070120 -0.016266 -0.016266 -0.209494 0.005643 -0.002687 -0.002687 0.005643 -0.001234 -0.027818 -0.451379 0.027765 0.027767 -0.057495 0.062291 -0.019062 -0.019062 0.126411 -0.005965 -0.001445 -0.001445 -0.005965 -0.003280 0.015314 -0.364072 -0.031574 -0.031576 0.060532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.000000 -0.019188 0.019188 0.000000 -0.002752 -0.001853 0.001853 0.002752 -0.000000 0.000000 0.000004 -0.026898 0.026898 0.000000 -0.061160 -0.025967 -0.025967 -0.311047 0.000180 0.001502 0.001502 0.000180 0.006652 0.012712 0.329782 -0.000136 -0.000135 0.001259 -0.000000 0.009137 -0.009137 -0.000000 -0.002242 0.004780 -0.004780 0.002242 -0.000000 0.000000 0.000001 0.043800 -0.043799 -0.000001 0.9609 0.0 0.2768 -0.0 1.0 0.0 -0.2768 -0.0 0.9609 -0.15 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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)|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) GINC-MOLSCI-D140-105 FOO 19-Jun-2026 0 Title Card Required 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-195.7820516 S2=0.777493 S2-1=0. S2A=0.750185 RMSD=5.940e-09 Dipole=-0.2115689,0.0000001,-0.3146022 Quadrupole=-2.6912359,1.4617285,1.2295074,-0.0000051,1.0041271,0.0000026 PG=C01 [X(C5H9)] 0 0.050912 0. -0.467577 0 -0.621261 1.133768 0.255877 0 -0.62126 -1.133768 0.255876 0 -1.531145 0. -0.049003 0 -0.771232 2.07126 -0.29098 0 -0.315949 1.290462 1.303119 0 -0.315949 -1.290462 1.303119 0 -0.77123 -2.07126 -0.29098 0 0.20507 0. -1.545991 0 -2.315191 -0.000001 -0.805226 0 2.219898 0. 0.021267 0 2.566076 -0.92755 -0.442425 0 2.566066 0.927561 -0.442413 0 2.169476 -0.000007 1.113142