Gaussian 16 14-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 50 50 516 (5D, 7F) CBSB3** 24 C2[C2(CC),X(C8H4F4)] RMN15 6-311G(2df,2p) SP #P MN15/6-311G(2df,2p) sp IOP(3/5=12) 196.10061279999996 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,-.0724,0;0,1.3433,0;-1.2261,2.0331,0;1.2395,-.7369,0;1.2261,2.0331,0;-1.2395,-.7369,0;-2.4055,1.363,0;2.3995,-.0315,0;2.4055,1.363,0;-2.3995,-.0315,0;1.2954,-2.0507,0;-1.2954,-2.0507,0;3.5473,-.6787,0;-3.5473,-.6787,0;-1.2141,3.1117,0;1.2141,3.1117,0;-3.3553,1.873,0;3.3553,1.873,0; /prod/precompiled/gaussian/16c2/g16/g16 /prod/precompiled/gaussian/16c2/g16/l1.exe "/data/udgqfd/ocharapale/fluronapthalene/sp/4F_isomer_48_tmp/Gau-3496.inp" -scrdir="/data/udgqfd/ocharapale/fluronapthalene/sp/4F_isomer_48_tmp/" nproc=32 mem = 60GB chk=4F_isomer_48.chk #P MN15/6-311G(2df,2p) sp IOP(3/5=12) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=12,6=6,7=204,11=2,25=1,30=1,74=-73/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 4F_isomer_48 opt 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 12 12 19 19 19 19 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 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 (Enter /prod/precompiled/gaussian/16c2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 296 290 A B 260 256 A B 776 586 876.6050937647 10 3.24e+00 60 F IExCor= 7252 DFT=T Ex+Corr=MN15 ExCW=0 ScaHFX= 0.440000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 NBasis= 516 RedAO= T EigKep= 1.50D-06 NBF= 260 256 NBsUse= 514 1.00D-06 EigRej= 6.20D-07 NBFU= 259 255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.10061279999996 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,-.0724,0;0,1.3433,0;-1.2261,2.0331,0;1.2395,-.7369,0;1.2261,2.0331,0;-1.2395,-.7369,0;-2.4055,1.363,0;2.3995,-.0315,0;2.4055,1.363,0;-2.3995,-.0315,0;1.2954,-2.0506,0;-1.2954,-2.0506,0;3.5473,-.6787,0;-3.5473,-.6787,0;-1.2141,3.1117,0;1.2141,3.1117,0;-3.3553,1.873,0;3.3553,1.873,0; 0.000000 1.415734 0.000000 2.436497 1.406785 0.000000 1.406384 2.421497 3.708369 0.000000 2.436497 1.406785 2.452108 2.770047 0.000000 1.406384 2.421497 2.770047 2.479026 3.708369 0.000000 2.801293 2.405626 1.356535 4.206689 3.692898 2.401961 0.000000 2.399841 2.765416 4.172172 1.357646 2.374742 3.706751 5.003300 0.000000 2.801293 2.405626 3.692898 2.401961 1.356535 4.206689 4.811090 1.394517 0.000000 2.399841 2.765416 2.374742 3.706751 4.172172 1.357646 1.394517 4.798982 5.003300 0.000000 2.364597 3.632746 4.799443 1.314920 4.084335 2.855103 5.034891 2.301330 3.589661 4.210606 0.000000 2.364597 3.632746 4.084335 2.855103 4.799443 1.314920 3.589661 4.210606 5.034891 2.301330 2.590776 0.000000 3.598698 4.083066 5.489834 2.308492 3.569552 4.787137 6.293214 1.317671 2.339245 5.981875 2.636913 5.033257 0.000000 3.598698 4.083066 3.569552 4.787137 5.489834 2.308492 2.339245 5.981875 6.293214 1.317671 5.033257 2.636913 7.094540 0.000000 3.407742 2.145048 1.078659 4.564196 2.667885 3.848691 2.115986 4.789296 4.019886 3.359266 5.739962 5.162979 6.085823 4.450908 0.000000 3.407742 2.145048 2.667885 3.848691 1.078659 4.564196 4.019886 3.359266 2.115986 4.789296 5.162979 5.739962 4.450908 6.085823 2.428158 0.000000 3.878516 3.396856 2.135249 5.284325 4.584144 3.359817 1.078019 6.061740 5.783371 2.130891 6.084745 4.431534 7.359115 2.558909 2.473677 4.734285 0.000000 3.878516 3.396856 4.584144 3.359817 2.135249 5.284325 5.783371 2.130891 1.078019 6.061740 4.431534 6.084745 2.558909 7.359115 4.734285 2.473677 6.710590 0.000000 C10H4F4 C2 2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.10061279999996 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,0,-.0724;0,0,1.3433;0,1.2261,2.0331;0,-1.2395,-.7369;0,-1.2261,2.0331;0,1.2395,-.7369;0,2.4055,1.363;0,-2.3995,-.0315;0,-2.4055,1.363;0,2.3995,-.0315;0,-1.2954,-2.0506;0,1.2954,-2.0506;0,-3.5473,-.6787;0,3.5473,-.6787;0,1.2141,3.1117;0,-1.2141,3.1117;0,3.3553,1.873;0,-3.3553,1.873; 1.3255491 0.5507901 0.3891084 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= 586 586 586 586 586 MxSgAt= 18 MxSgA2= 18. 1 = 3.60D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A) (A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A) Closed 1 1 1 -782.079364286257 -782.176900585425 -0.097536299168 -782.259101159102 -0.082200573676 -782.294998960976 -0.035897801874 -782.304271737624 -0.009272776648 -782.304454623606 -0.000182885982 -782.304469843235 -0.000015219629 -782.304471343859 -0.000001500624 -782.304471678442 -0.000000334583 -782.304471696658 -0.000000018216 -782.304471704859 -0.000000008201 -782.304471705216 -0.000000000357 -782.304471705232 -0.000000000015 -782.304471705243 -0.000000000011 -782.304471705 14 7.811629066991e+02 -3.597056939078e+03 1.156984466909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052351624 LenY= 8052007642 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. PT547.800S 2025-12-14T22:25:25.000 -24.29334 -24.29334 -24.29185 -24.29184 -10.14945 -10.14942 -10.14565 -10.14564 -10.08831 -10.08040 -10.06922 -10.06919 -10.06844 -10.06842 -1.30394 -1.29923 -1.28553 -1.28031 -0.96393 -0.90802 -0.84928 -0.82046 -0.79873 -0.72096 -0.71385 -0.68426 -0.64029 -0.63552 -0.63110 -0.59030 -0.58830 -0.57823 -0.57030 -0.56504 -0.53994 -0.53558 -0.52800 -0.52782 -0.50575 -0.49689 -0.47292 -0.45923 -0.45765 -0.45058 -0.42466 -0.40701 -0.38812 -0.34422 -0.30263 -0.26798 -0.04135 -0.01915 0.02661 0.02905 0.04191 0.04293 0.06085 0.06529 0.09202 0.09238 0.09447 0.10130 0.11487 0.11743 0.11822 0.12961 0.12983 0.13370 0.13552 0.14846 0.15046 0.15416 0.15643 0.15925 0.16290 0.16332 0.18465 0.19044 0.19300 0.19630 0.20243 0.20580 0.20709 0.20752 0.23249 0.23839 0.24457 0.24552 0.24851 0.24976 0.25294 0.25358 0.26616 0.28086 0.29166 0.29533 0.29636 0.30175 0.30574 0.32106 0.32730 0.32885 0.33422 0.34049 0.34163 0.34404 0.34620 0.36475 0.36731 0.37077 0.37553 0.39118 0.39939 0.40915 0.41206 0.42025 0.42067 0.42957 0.43582 0.44915 0.45515 0.46295 0.47593 0.48308 0.48437 0.49932 0.50165 0.52833 0.53006 0.53353 0.54746 0.56047 0.56722 0.56878 0.57238 0.57667 0.57747 0.59171 0.59510 0.59967 0.60746 0.62328 0.62744 0.62971 0.63460 0.63921 0.64533 0.66238 0.67816 0.68456 0.69087 0.69226 0.70534 0.73221 0.74290 0.74607 0.76040 0.76618 0.77521 0.77888 0.78069 0.78658 0.79078 0.79496 0.80575 0.80697 0.81604 0.81917 0.83211 0.84034 0.87153 0.89359 0.89486 0.90541 0.91032 0.93827 0.95333 0.99457 1.00002 1.00552 1.03010 1.03879 1.05461 1.05915 1.07243 1.07348 1.08586 1.10476 1.10896 1.10935 1.14743 1.17502 1.18521 1.20281 1.24022 1.24160 1.25403 1.26043 1.26252 1.26503 1.29219 1.30000 1.31026 1.32611 1.33200 1.33936 1.35511 1.36082 1.37339 1.38289 1.38752 1.40913 1.40991 1.42862 1.43554 1.43816 1.44085 1.44824 1.46334 1.46568 1.46910 1.47461 1.49076 1.51040 1.53546 1.54251 1.58557 1.60167 1.62243 1.62845 1.63419 1.64937 1.65285 1.65407 1.69057 1.70057 1.72549 1.75585 1.77110 1.81438 1.81514 1.83290 1.85320 1.87742 1.89157 1.95322 1.97712 2.01288 2.02036 2.02818 2.08795 2.09145 2.12156 2.12472 2.12652 2.18327 2.21075 2.22264 2.25314 2.26806 2.33758 2.36285 2.36951 2.40610 2.40920 2.42059 2.47204 2.47217 2.50191 2.51916 2.53976 2.58722 2.59081 2.60894 2.61189 2.61781 2.62033 2.66205 2.66861 2.67455 2.68041 2.68844 2.69555 2.71734 2.72024 2.72155 2.72753 2.72889 2.74650 2.75855 2.76152 2.76589 2.78029 2.78797 2.79169 2.80366 2.81530 2.82432 2.84824 2.87383 2.88055 2.88198 2.89998 2.91106 2.92667 2.96231 2.96490 2.96704 2.97578 2.98466 2.98567 3.01623 3.01667 3.02838 3.03365 3.05282 3.05412 3.05656 3.06607 3.07612 3.07946 3.09328 3.11784 3.12674 3.14954 3.16213 3.16912 3.18859 3.19136 3.19580 3.21351 3.22553 3.25113 3.25126 3.25495 3.26312 3.30688 3.31711 3.31916 3.31933 3.33949 3.34020 3.35364 3.36204 3.36578 3.39702 3.41340 3.42130 3.42935 3.43465 3.44587 3.45082 3.49239 3.49726 3.51131 3.53168 3.55341 3.56168 3.57797 3.58225 3.60237 3.60920 3.61289 3.61483 3.64504 3.64887 3.64907 3.67619 3.73222 3.75155 3.76384 3.77967 3.80115 3.81325 3.84429 3.84431 3.86981 3.87206 3.91241 3.91540 3.94365 3.96957 4.00380 4.02134 4.03110 4.04867 4.05003 4.07627 4.07897 4.13483 4.14122 4.15980 4.22111 4.22300 4.22761 4.24755 4.25308 4.27469 4.27513 4.28005 4.28226 4.28819 4.30104 4.34446 4.35624 4.37835 4.41622 4.42583 4.42963 4.47761 4.48752 4.51370 4.53781 4.57442 4.59392 4.62054 4.65044 4.69299 4.75198 4.79747 4.80343 4.81957 4.89114 4.90725 5.05400 5.06136 5.07454 5.08839 5.22099 5.23320 5.32949 5.37478 5.41791 5.45070 5.59468 5.70603 5.81835 5.87797 6.15141 6.18993 6.20702 6.21441 6.27081 6.28901 6.30929 6.38417 6.50545 6.50614 6.50636 6.51656 6.51705 6.52068 6.52569 6.54150 6.57355 6.59116 6.60112 6.62450 6.63165 6.64599 6.67940 6.69515 6.69680 6.73476 6.74105 6.76003 6.89731 6.90223 6.93981 7.02037 7.04737 7.05417 7.09996 7.15959 7.42020 7.44595 7.48367 7.67327 7.72012 7.72228 8.87495 8.87666 8.92390 8.93419 8.98305 8.98760 9.00296 9.01287 9.22367 9.22680 9.32290 9.34476 9.42803 9.43316 9.56311 9.61354 9.69610 9.72196 9.82384 9.89599 22.75012 23.04757 23.40323 23.42451 23.47097 23.58696 23.59565 23.68120 23.93114 24.04883 63.58923 63.60029 63.66100 63.66851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C F F F F H H H H 0.419806 -0.211244 -0.206816 0.140745 -0.206816 0.140745 -0.100230 -0.002529 -0.100230 -0.002529 -0.223958 -0.223958 -0.177852 -0.177852 0.200071 0.200071 0.266288 0.266288 -0.00000 1-A. -0.0000 0.0000 4.1969 4.1969 -77.2939 -78.5104 -73.6218 -0.0000 0.0000 -0.0000 -0.8185 -2.0350 2.8535 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -9.4505 -0.0000 -0.0000 -20.6076 -0.0000 -0.0000 18.1436 -0.0000 -77.5279 -2013.4401 -872.3448 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -341.7600 -176.3858 -454.3400 0.0000 0.0000 -0.0000 (A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A) (A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A) GINC-AMD22 OCHARAPALE 2025-12-14T00:00:00.000 0 4F_isomer_48 opt 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-782.3044717 RMSD=5.357e-09 Dipole=0.,1.6511861,0. Quadrupole=-1.5129972,2.1215423,-0.6085451,0.,0.,0. PG=C02 [C2(C1C1),X(C8H4F4)] 0 0. -0.072442 0. 0 0. 1.343292 0. 0 -1.226054 2.0331 0. 0 1.239513 -0.736914 0. 0 1.226054 2.0331 0. 0 -1.239513 -0.736914 0. 0 -2.405545 1.363035 0. 0 2.399491 -0.031469 0. 0 2.405545 1.363035 0. 0 -2.399491 -0.031469 0. 0 1.295388 -2.050646 0. 0 -1.295388 -2.050646 0. 0 3.54727 -0.678663 0. 0 -3.54727 -0.678663 0. 0 -1.214079 3.111693 0. 0 1.214079 3.111693 0. 0 -3.355295 1.873035 0. 0 3.355295 1.873035 -0.000001