Gaussian 16 14-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 46 46 492 (5D, 7F) CBSB3** 48 C1[X(C10H5F3)] RMN15 6-311G(2df,2p) SP #P MN15/6-311G(2df,2p) sp IOP(3/5=12) 177.10220959999998 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:18nC0C0C0C0C0C0C0C0C0C0F0F0F0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.2887,.1745,0;.4889,-1.2268,0;-.6294,-2.0808,0;1.4339,.9943,0;-1.0315,.6599,0;1.8,-1.7392,0;-1.8908,-1.5809,0;2.6876,.484,0;-2.0821,-.1999,0;2.8708,-.9055,0;1.2813,2.3063,0;-1.273,1.9523,0;-3.3108,.2793,0;-.4681,-3.1474,0;1.9355,-2.8096,0;-2.7598,-2.2193,0;3.5252,1.1626,0;3.8727,-1.3047,0; /prod/precompiled/gaussian/16c2/g16/g16 /prod/precompiled/gaussian/16c2/g16/l1.exe "/data/udgqfd/ocharapale/fluronapthalene/sp/3F_isomer_26_tmp/Gau-3536.inp" -scrdir="/data/udgqfd/ocharapale/fluronapthalene/sp/3F_isomer_26_tmp/" nproc=32 mem = 60GB chk=3F_isomer_26.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 3F_isomer_26 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 1 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 1.0078250 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 557 A 492 A 736 557 766.6178663079 18 1.00e+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= 492 RedAO= T EigKep= 1.53D-06 NBF= 492 NBsUse= 490 1.00D-06 EigRej= 5.91D-07 NBFU= 490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.10220959999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.2887,.1745,0;.4888,-1.2268,0;-.6294,-2.0809,0;1.4339,.9943,0;-1.0315,.6599,0;1.8,-1.7392,0;-1.8908,-1.5809,0;2.6876,.484,0;-2.0821,-.1999,0;2.8708,-.9055,0;1.2813,2.3063,0;-1.273,1.9523,0;-3.3108,.2794,0;-.4681,-3.1474,0;1.9355,-2.8096,0;-2.7598,-2.2193,0;3.5252,1.1626,0;3.8727,-1.3047,0; 0.000000 1.415489 0.000000 2.435074 1.407119 0.000000 1.408383 2.413779 3.703233 0.000000 1.406564 2.422957 2.770051 2.487933 0.000000 2.438497 1.407711 2.453288 2.757952 3.711150 0.000000 2.798551 2.405883 1.356862 4.205427 2.399927 3.694186 0.000000 2.418828 2.785933 4.193015 1.353652 3.723273 2.393880 5.022583 0.000000 2.400131 2.768374 2.376563 3.713212 1.357546 4.176059 1.394188 4.818475 0.000000 2.798936 2.403560 3.692311 2.382117 4.204600 1.357115 4.809330 1.401589 5.002909 0.000000 2.351530 3.620807 4.785156 1.320758 2.838967 4.078575 5.017259 2.301797 4.194439 3.583610 0.000000 2.366335 3.634650 4.084202 2.871401 1.314833 4.803187 3.586862 4.224062 2.299280 5.033787 2.578756 0.000000 3.600983 4.087223 3.572144 4.798199 2.310826 5.494922 2.340278 6.001891 1.318878 6.294147 5.019533 2.636518 0.000000 3.406999 2.145812 1.078650 4.557549 3.848693 2.669657 2.116098 4.810992 3.360401 4.021732 5.727358 5.162824 4.452323 0.000000 3.408376 2.144352 2.666415 3.836905 4.565111 1.078974 4.018739 3.378445 4.790731 2.121432 5.157548 5.742006 6.088091 2.427185 0.000000 3.876006 3.396856 2.134850 5.283372 3.358053 4.584944 1.078224 6.081293 2.130060 5.781848 6.067220 4.428633 2.558676 2.472466 4.732211 0.000000 3.383971 3.863746 5.270757 2.098078 4.584318 3.375948 6.071270 1.077964 5.770412 2.169223 2.518482 4.862750 6.892776 5.875581 4.278563 7.137092 0.000000 3.877242 3.384738 4.568517 3.351614 5.283017 2.117775 5.770128 2.145637 6.056350 1.078419 4.444544 6.089851 7.356025 4.715712 2.453099 6.695223 2.491660 0.000000 C10H5F3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.10220959999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.2887,-.1745,0;.4888,1.2268,0;-.6294,2.0809,0;1.4339,-.9943,0;-1.0315,-.6599,0;1.8,1.7392,0;-1.8908,1.5809,0;2.6876,-.484,0;-2.0821,.1999,0;2.8708,.9055,0;1.2813,-2.3063,0;-1.273,-1.9523,0;-3.3108,-.2794,0;-.4681,3.1474,0;1.9355,2.8096,0;-2.7598,2.2193,0;3.5252,-1.1626,0;3.8727,1.3047,0; 1.3773539 0.7492629 0.4852779 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= 557 557 557 557 557 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -682.863563190847 -682.970151642166 -0.106588451320 -683.070807867394 -0.100656225227 -683.100691573381 -0.029883705987 -683.108724577999 -0.008033004618 -683.108918362010 -0.000193784012 -683.108938195091 -0.000019833080 -683.108940344666 -0.000002149576 -683.108940870974 -0.000000526308 -683.108940932732 -0.000000061758 -683.108940949089 -0.000000016357 -683.108940950449 -0.000000001360 -683.108940950629 -0.000000000180 -683.108940950660 -0.000000000030 -683.108940950680 -0.000000000020 -683.108940951 15 6.818850747301e+02 -3.139942147991e+03 1.008330266002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052420288 LenY= 8052109482 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. PT994.400S 2025-12-14T22:24:07.000 -24.28874 -24.28748 -24.28157 -10.14503 -10.14248 -10.13999 -10.07884 -10.07465 -10.06534 -10.06308 -10.05979 -10.05579 -10.05572 -1.29740 -1.28335 -1.27595 -0.95552 -0.89996 -0.84034 -0.81615 -0.78852 -0.71235 -0.69964 -0.67454 -0.62585 -0.62013 -0.61351 -0.57422 -0.56934 -0.55632 -0.54375 -0.54137 -0.52552 -0.52489 -0.51253 -0.47929 -0.46177 -0.45667 -0.45286 -0.43789 -0.41870 -0.39640 -0.38781 -0.33651 -0.30268 -0.26265 -0.03699 -0.01507 0.02873 0.03537 0.04055 0.05023 0.05642 0.06538 0.08732 0.09162 0.09551 0.10432 0.10650 0.12139 0.12215 0.12318 0.12818 0.13629 0.13905 0.14556 0.14968 0.15245 0.16035 0.16374 0.16492 0.16765 0.17587 0.18691 0.19085 0.19794 0.20063 0.20522 0.20883 0.20908 0.21516 0.23814 0.24649 0.24861 0.24884 0.25095 0.25280 0.25752 0.26552 0.27400 0.28964 0.29604 0.30100 0.30219 0.30760 0.31507 0.31793 0.32674 0.33586 0.33792 0.34555 0.35212 0.35423 0.35780 0.37040 0.37487 0.37525 0.38495 0.38902 0.40780 0.41892 0.42042 0.42790 0.44206 0.44623 0.45947 0.46625 0.48106 0.49468 0.50256 0.50852 0.51961 0.53316 0.53566 0.54504 0.54866 0.56042 0.57003 0.57104 0.58017 0.58987 0.59206 0.60016 0.60862 0.61291 0.62562 0.63217 0.63779 0.63883 0.64026 0.65409 0.66754 0.67430 0.67587 0.69756 0.70553 0.70957 0.71028 0.73756 0.74033 0.74361 0.75975 0.76584 0.77932 0.78618 0.78965 0.79139 0.79466 0.80274 0.81687 0.82091 0.82956 0.83479 0.84183 0.85515 0.85624 0.86545 0.90643 0.91281 0.91817 0.93602 0.99708 0.99931 1.00595 1.02434 1.03269 1.03753 1.05438 1.07108 1.07483 1.07790 1.08744 1.11232 1.12432 1.12634 1.14896 1.18096 1.20113 1.20248 1.23164 1.25223 1.25362 1.26190 1.27844 1.29257 1.30691 1.31036 1.31057 1.32995 1.33738 1.34303 1.34953 1.36626 1.37844 1.38062 1.38660 1.40500 1.41256 1.42175 1.44741 1.45146 1.45759 1.46161 1.46825 1.47476 1.48205 1.48320 1.51181 1.51648 1.54501 1.56781 1.60070 1.63837 1.64166 1.64994 1.65817 1.67876 1.68871 1.70312 1.72637 1.75651 1.77438 1.79337 1.81934 1.83676 1.85519 1.86886 1.91247 1.94190 1.97003 2.00473 2.02500 2.02596 2.09032 2.10243 2.11693 2.17145 2.18021 2.18304 2.23273 2.28085 2.29653 2.35413 2.38698 2.40207 2.40539 2.46658 2.47690 2.51228 2.52623 2.54943 2.56432 2.56826 2.60261 2.60987 2.62174 2.63592 2.66299 2.66367 2.67309 2.68948 2.69512 2.70134 2.70750 2.70858 2.72659 2.73281 2.73506 2.74646 2.75124 2.76622 2.76996 2.77894 2.78676 2.79685 2.80237 2.81889 2.82387 2.82690 2.83505 2.87022 2.88500 2.89642 2.91446 2.92410 2.95354 2.96718 2.96760 2.98544 2.98926 3.00235 3.01021 3.01504 3.03383 3.03732 3.05864 3.06052 3.06933 3.06971 3.07159 3.08725 3.09861 3.10450 3.11425 3.16228 3.16323 3.17002 3.17217 3.20010 3.20598 3.22378 3.23011 3.24159 3.24953 3.25743 3.28895 3.29758 3.31751 3.32032 3.33789 3.33896 3.34984 3.36009 3.36339 3.37311 3.37394 3.38282 3.41954 3.42254 3.44728 3.46178 3.47104 3.48810 3.51628 3.52866 3.54344 3.56778 3.57467 3.58372 3.59018 3.61705 3.62352 3.62551 3.63916 3.65997 3.66396 3.67722 3.69219 3.70534 3.75266 3.76491 3.77398 3.78061 3.80871 3.82778 3.85643 3.86393 3.88266 3.89638 3.93437 3.94715 3.97316 3.99381 4.01910 4.04031 4.04358 4.04824 4.08631 4.12180 4.13682 4.14147 4.15540 4.16816 4.23206 4.25060 4.25315 4.25546 4.26837 4.28121 4.28712 4.29640 4.31261 4.31533 4.35291 4.35719 4.36893 4.41020 4.43542 4.43587 4.45672 4.48449 4.50274 4.51754 4.55261 4.57303 4.60731 4.63943 4.68929 4.69721 4.74765 4.80646 4.80749 4.82909 4.90401 4.93377 5.02217 5.06100 5.08155 5.12247 5.19522 5.24877 5.31900 5.39033 5.43560 5.47612 5.60208 5.61765 5.71706 5.85137 5.93866 6.16769 6.21481 6.24239 6.24988 6.28438 6.34881 6.46849 6.51017 6.51995 6.52110 6.52709 6.53845 6.56147 6.59927 6.61474 6.64240 6.64754 6.69332 6.70497 6.71874 6.75489 6.85319 6.90330 6.97406 6.99827 7.05425 7.12600 7.33271 7.43396 7.57699 7.62258 7.72375 8.88017 8.91081 8.93412 8.98897 9.00057 9.01567 9.22900 9.28218 9.33954 9.43405 9.51182 9.59561 9.71002 9.78864 9.88239 22.73853 23.03576 23.38652 23.41753 23.46132 23.58518 23.59461 23.67624 23.93534 24.04872 63.59835 63.64213 63.66936 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 H H H H H 0.415696 -0.076350 -0.244714 0.208782 0.127701 -0.304740 -0.064987 -0.204904 -0.017957 -0.389559 -0.192405 -0.224474 -0.180371 0.198208 0.189019 0.265379 0.255470 0.240205 -0.00000 1.7776 3.2087 0.0000 3.6682 -67.6361 -70.2057 -73.9576 -2.6178 0.0000 0.0000 2.9637 0.3941 -3.3578 -2.6178 0.0000 0.0000 15.9635 -3.5908 0.0000 -9.0149 1.1870 0.0000 -12.8791 -17.3203 0.0000 -0.0000 -1541.5721 -855.2657 -77.1010 -26.4224 0.0001 4.8694 -0.0000 -0.0000 -0.0000 -388.2231 -296.4012 -169.6814 0.0000 -0.0000 0.6336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-AMD19 OCHARAPALE 2025-12-14T00:00:00.000 0 3F_isomer_26 opt 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-683.108941 RMSD=5.025e-09 Dipole=0.6993588,-1.2624095,-0.0000004 Quadrupole=2.2034494,0.2929857,-2.4964351,1.946246,-0.0000026,0.0000027 PG=C01 [X(C10H5F3)] 0 0.288693 0.17451 0.000001 0 0.488845 -1.226757 0. 0 -0.629414 -2.080854 0. 0 1.433867 0.994338 0.000001 0 -1.03148 0.659862 0.000001 0 1.799969 -1.739207 0. 0 -1.890825 -1.580936 0. 0 2.687638 0.484013 0. 0 -2.082051 -0.199924 0. 0 2.870846 -0.90555 0. 0 1.281335 2.306259 0. 0 -1.273016 1.952319 0. 0 -3.310763 0.279353 0. 0 -0.4681 -3.147373 0. 0 1.935473 -2.809638 0. 0 -2.759771 -2.219293 -0.000001 0 3.525185 1.16263 -0.000001 0 3.872686 -1.304679 -0.000001