Gaussian 16 14-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 50 50 516 (5D, 7F) CBSB3** 48 C1[X(C10H4F4)] 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:-.2486,-.335,0;.0098,1.0522,0;1.3478,1.4901,0;-1.5839,-.7622,0;.8171,-1.253,0;-1.0688,1.9549,0;2.3537,.5888,0;-2.6032,.1326,0;2.0861,-.7894,0;-2.3506,1.505,0;-1.8422,-2.0555,0;3.6136,.9723,0;-3.8507,-.2944,0;3.1111,-1.6144,0;1.5813,2.5431,0;.634,-2.3145,0;-.8669,3.0145,0;-3.1914,2.1799,0; /prod/precompiled/gaussian/16c2/g16/g16 /prod/precompiled/gaussian/16c2/g16/l1.exe "/data/udgqfd/ocharapale/fluronapthalene/sp/4F_isomer_33_tmp/Gau-4241.inp" -scrdir="/data/udgqfd/ocharapale/fluronapthalene/sp/4F_isomer_33_tmp/" nproc=32 mem = 60GB chk=4F_isomer_33.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_33 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 586 A 516 A 776 586 860.2831026658 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= 516 RedAO= T EigKep= 1.22D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 5.93D-07 NBFU= 514 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:-.2486,-.3349,0;.0098,1.0522,0;1.3478,1.4901,0;-1.584,-.7622,0;.8171,-1.253,0;-1.0688,1.9549,0;2.3537,.5888,0;-2.6032,.1326,0;2.0861,-.7894,0;-2.3506,1.505,0;-1.8422,-2.0555,0;3.6137,.9723,0;-3.8507,-.2944,0;3.1111,-1.6144,0;1.5813,2.5431,0;.6339,-2.3145,0;-.8669,3.0145,0;-3.1914,2.1799,0; 0.000000 1.411028 0.000000 2.424737 1.407813 0.000000 1.402031 2.414983 3.697026 0.000000 1.406611 2.442486 2.793985 2.450710 0.000000 2.432318 1.406519 2.460896 2.765491 3.721204 0.000000 2.761413 2.389252 1.350616 4.162984 2.398654 3.685074 0.000000 2.400581 2.770146 4.177731 1.356276 3.690314 2.382291 4.977881 0.000000 2.378482 2.775277 2.396038 3.670126 1.351023 4.181410 1.403930 4.779055 0.000000 2.793515 2.403453 3.698427 2.393274 4.200097 1.358465 4.792686 1.395461 4.994796 0.000000 2.345229 3.617772 4.769484 1.318909 2.777781 4.084357 4.959698 2.316686 4.127316 3.596646 0.000000 4.077479 3.604696 2.324244 5.479364 3.573892 4.784422 1.316994 6.273310 2.331727 5.987970 6.239743 0.000000 3.602327 4.088641 5.496258 2.314512 4.765219 3.577469 6.266960 1.318528 5.957368 2.342658 2.671272 7.571054 0.000000 3.595063 4.090055 3.570299 4.771761 2.322280 5.496481 2.329752 5.975380 1.315801 6.289709 4.972921 2.635063 7.085825 0.000000 3.410542 2.166176 1.078586 4.576438 3.872286 2.714588 2.101402 4.829163 3.370489 4.066628 5.733083 2.568626 6.128456 4.430021 0.000000 2.167397 3.424095 3.871020 2.707192 1.077195 4.596455 3.374463 4.058025 2.105890 4.847283 2.489681 4.436420 4.918645 2.574181 4.949155 0.000000 3.406065 2.149272 2.688662 3.844158 4.587787 1.078668 4.031944 3.364556 4.815571 2.116585 5.163023 4.924037 4.455522 6.103394 2.493201 5.536366 0.000000 3.870953 3.394033 4.591318 3.352515 5.277556 2.134497 5.768857 2.130077 6.055404 1.078146 4.445089 6.911352 2.560551 7.356468 4.786512 5.901920 2.469793 0.000000 C10H4F4 C1 1 C1 1 C1 1 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:-.2486,-.3349,0;.0098,1.0522,0;1.3478,1.4901,0;-1.584,-.7622,0;.8171,-1.253,0;-1.0688,1.9549,0;2.3537,.5888,0;-2.6032,.1326,0;2.0861,-.7894,0;-2.3506,1.505,0;-1.8422,-2.0555,0;3.6137,.9723,0;-3.8507,-.2944,0;3.1111,-1.6144,0;1.5813,2.5431,0;.6339,-2.3145,0;-.8669,3.0145,0;-3.1914,2.1799,0; 1.5466844 0.4460972 0.3462354 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= 585 585 585 585 585 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -782.078836555749 -782.180038665293 -0.101202109544 -782.269934676893 -0.089896011600 -782.304892755012 -0.034958078119 -782.310218296075 -0.005325541062 -782.310369798755 -0.000151502681 -782.310388908360 -0.000019109605 -782.310391076144 -0.000002167784 -782.310391750301 -0.000000674156 -782.310391836361 -0.000000086061 -782.310391857446 -0.000000021085 -782.310391858502 -0.000000001056 -782.310391858606 -0.000000000104 -782.310391858616 -0.000000000010 -782.310391859 14 7.811703830734e+02 -3.564294452042e+03 1.140530574444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052352866 LenY= 8052008884 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. PT989S 2025-12-14T22:17:44.000 -24.29714 -24.29652 -24.29612 -24.29292 -10.15177 -10.15003 -10.14593 -10.14455 -10.08339 -10.08101 -10.07062 -10.07012 -10.06849 -10.06765 -1.30455 -1.30199 -1.28709 -1.28481 -0.96455 -0.90818 -0.85296 -0.81712 -0.80152 -0.72349 -0.71068 -0.68956 -0.64151 -0.63955 -0.63351 -0.59304 -0.58663 -0.57561 -0.57449 -0.57011 -0.53717 -0.53450 -0.53284 -0.52189 -0.50739 -0.49391 -0.49009 -0.46896 -0.45896 -0.44346 -0.42366 -0.41413 -0.38539 -0.34937 -0.29745 -0.27335 -0.04384 -0.01205 0.02134 0.02958 0.03853 0.04946 0.06194 0.06679 0.07888 0.09297 0.10028 0.10319 0.11528 0.11914 0.12130 0.12706 0.13081 0.13427 0.14208 0.14817 0.15061 0.15276 0.15526 0.16263 0.16424 0.17108 0.17834 0.18486 0.19231 0.19494 0.19926 0.20341 0.20474 0.20874 0.23125 0.24016 0.24161 0.24391 0.24402 0.25125 0.25207 0.25806 0.25930 0.27781 0.28666 0.29025 0.29884 0.30077 0.30542 0.31421 0.31840 0.32850 0.33128 0.33585 0.33809 0.34174 0.34411 0.36927 0.37067 0.37461 0.38341 0.38924 0.39582 0.40381 0.41359 0.41671 0.42570 0.43455 0.44037 0.44052 0.44287 0.45318 0.47151 0.47963 0.47969 0.48386 0.50800 0.50804 0.53097 0.54023 0.54658 0.55366 0.55604 0.56019 0.57103 0.57276 0.58692 0.59393 0.59755 0.59847 0.60618 0.61298 0.62510 0.62814 0.63104 0.63775 0.64619 0.65059 0.67427 0.68548 0.69558 0.70247 0.70802 0.72314 0.74244 0.74677 0.75315 0.75455 0.76005 0.76433 0.77839 0.78712 0.79497 0.80026 0.80777 0.81618 0.82526 0.83234 0.84022 0.84621 0.88058 0.88845 0.90396 0.90602 0.91376 0.92982 0.95342 0.98252 0.99305 1.00902 1.01286 1.03524 1.03567 1.04671 1.06514 1.07033 1.09482 1.09851 1.13070 1.13095 1.15345 1.15912 1.19114 1.21353 1.22263 1.23002 1.25303 1.25807 1.26663 1.26688 1.26947 1.28841 1.29678 1.31176 1.33822 1.34734 1.37038 1.37910 1.38411 1.38451 1.38811 1.40659 1.40784 1.41373 1.42275 1.43065 1.43165 1.44645 1.45397 1.47056 1.47168 1.47388 1.47759 1.51830 1.55032 1.56705 1.58299 1.59572 1.60011 1.62754 1.63058 1.64570 1.66448 1.67466 1.69091 1.70494 1.72507 1.73735 1.77184 1.78437 1.80434 1.81526 1.85076 1.88211 1.90358 1.93320 1.95266 2.00269 2.02544 2.03115 2.07263 2.10230 2.11914 2.12815 2.14930 2.18149 2.21226 2.22857 2.23380 2.24111 2.33334 2.34471 2.35102 2.39638 2.40056 2.41809 2.45680 2.46524 2.51232 2.52063 2.54134 2.56772 2.58334 2.60203 2.60369 2.62010 2.63655 2.66043 2.66060 2.67463 2.68103 2.68343 2.70106 2.70528 2.71504 2.72365 2.72491 2.74702 2.74987 2.75323 2.75575 2.76363 2.78658 2.79173 2.79813 2.80958 2.81403 2.83531 2.84749 2.86357 2.89038 2.89988 2.90568 2.92103 2.93138 2.93240 2.94805 2.95986 2.97390 2.98401 2.99536 2.99851 3.01795 3.01928 3.02860 3.04637 3.05417 3.06434 3.07620 3.08333 3.08361 3.10134 3.11323 3.12117 3.14330 3.15885 3.17915 3.18370 3.19917 3.20542 3.21666 3.23155 3.25178 3.25729 3.26385 3.28553 3.30150 3.30631 3.30871 3.31804 3.32409 3.33180 3.34926 3.36310 3.37036 3.39303 3.40121 3.41698 3.41787 3.43882 3.46939 3.48041 3.49982 3.52550 3.52961 3.53776 3.54020 3.54870 3.55193 3.57123 3.58227 3.61162 3.62003 3.62897 3.63817 3.64958 3.65053 3.68711 3.73835 3.75238 3.77146 3.77608 3.78952 3.82471 3.83311 3.84272 3.87025 3.88684 3.90179 3.92201 3.93087 3.94930 3.99993 4.02308 4.03829 4.05086 4.06278 4.09928 4.11054 4.14864 4.15408 4.17896 4.20842 4.20992 4.21592 4.25364 4.25795 4.26213 4.27980 4.28617 4.29591 4.30753 4.32603 4.33943 4.36083 4.38643 4.39723 4.40052 4.43483 4.43812 4.49165 4.52323 4.55666 4.57031 4.59325 4.61875 4.63225 4.67788 4.74651 4.79879 4.80030 4.80720 4.88813 4.93421 5.02422 5.05658 5.09903 5.18553 5.21883 5.22502 5.32831 5.35286 5.43496 5.48012 5.62018 5.71880 5.73531 5.86026 6.16091 6.18445 6.20222 6.21324 6.27305 6.27433 6.32593 6.35604 6.50165 6.50259 6.50354 6.51286 6.51398 6.51488 6.52224 6.53027 6.57952 6.59314 6.59414 6.60631 6.63221 6.63422 6.68053 6.68247 6.71069 6.71778 6.73874 6.74345 6.89217 6.90437 6.95145 7.00516 7.03769 7.04691 7.11653 7.12921 7.41669 7.45617 7.52114 7.59811 7.69472 7.72518 8.86981 8.87189 8.92010 8.92643 8.97188 8.97458 9.00143 9.02076 9.21981 9.22355 9.31982 9.33124 9.41409 9.43073 9.57880 9.58485 9.69478 9.70687 9.82510 9.85971 22.76307 23.04864 23.41606 23.42375 23.47169 23.59234 23.60479 23.68489 23.92572 24.05779 63.58362 63.59298 63.64822 63.66111 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 0.457338 -0.069889 -0.060678 -0.140385 -0.091974 -0.290950 -0.003454 0.135005 -0.013643 -0.073772 -0.230000 -0.185059 -0.182884 -0.184583 0.226825 0.244635 0.197096 0.266373 -0.00000 -0.5950 2.2818 0.0000 2.3581 -88.0167 -70.8555 -77.2633 -3.6457 0.0000 -0.0000 -9.3048 7.8563 1.4485 -3.6457 0.0000 -0.0000 -9.6653 -2.6357 -0.0000 -0.4729 11.5800 0.0000 4.1061 -11.3280 -0.0000 -0.0000 -2477.7919 -748.8670 -77.3360 -22.0731 -0.0001 11.4436 -0.0000 -0.0000 -0.0000 -512.6234 -384.5775 -155.5280 -0.0000 -0.0000 12.7110 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-AMD12 OCHARAPALE 2025-12-14T00:00:00.000 0 4F_isomer_33 opt 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-782.3103919 RMSD=9.947e-09 Dipole=-0.2341099,0.8977205,0.0000006 Quadrupole=-6.9179263,5.8409843,1.0769421,-2.7105197,0.0000009,-0.0000012 PG=C01 [X(C10H4F4)] 0 -0.248596 -0.334945 0. 0 0.009841 1.052214 0. 0 1.347821 1.490103 0. 0 -1.583952 -0.762164 0. 0 0.817099 -1.253013 0. 0 -1.068779 1.954918 0. 0 2.353724 0.588814 0. 0 -2.603207 0.1326 0. 0 2.086073 -0.789367 0.000001 0 -2.350576 1.505003 0. 0 -1.842228 -2.055537 0. 0 3.613651 0.972296 0. 0 -3.850694 -0.294356 -0.000001 0 3.111088 -1.614398 -0.000001 0 1.581318 2.543112 0. 0 0.633946 -2.314523 0. 0 -0.86691 3.014528 0. 0 -3.19139 2.179859 0.