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:.1609,.5944,0;.2167,-.8154,0;-.994,-1.5332,0;1.3791,1.2921,0;-1.0783,1.2587,0;1.4627,-1.469,0;-2.1721,-.8703,0;2.582,.6728,0;-2.2168,.5325,0;2.592,-.7244,0;1.3311,2.6129,0;-3.3153,-1.5217,0;-3.399,1.1127,0;3.7728,-1.3195,0;-.9958,-2.6115,0;-1.1277,2.3348,0;1.5237,-2.545,0;3.5015,1.2333,0; /prod/precompiled/gaussian/16c2/g16/g16 /prod/precompiled/gaussian/16c2/g16/l1.exe "/data/udgqfd/ocharapale/fluronapthalene/sp/4F_isomer_34_tmp/Gau-309654.inp" -scrdir="/data/udgqfd/ocharapale/fluronapthalene/sp/4F_isomer_34_tmp/" nproc=32 mem = 60GB chk=4F_isomer_34.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_34 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 776 586 855.5107301534 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= 1.26D-06 NBF= 516 NBsUse= 514 1.00D-06 EigRej= 5.92D-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:.1609,.5944,0;.2167,-.8154,0;-.994,-1.5332,0;1.3791,1.2921,0;-1.0783,1.2587,0;1.4628,-1.469,0;-2.1721,-.8703,0;2.582,.6728,0;-2.2168,.5325,0;2.592,-.7244,0;1.3311,2.6129,0;-3.3153,-1.5217,0;-3.399,1.1127,0;3.7728,-1.3195,0;-.9958,-2.6115,0;-1.1277,2.3348,0;1.5237,-2.545,0;3.5015,1.2333,0; 0.000000 1.410807 0.000000 2.420808 1.407515 0.000000 1.403885 2.406807 3.689741 0.000000 1.406024 2.445085 2.793115 2.457616 0.000000 2.439723 1.407124 2.457639 2.762395 3.727875 0.000000 2.754610 2.389381 1.351765 4.157735 2.393455 3.683827 0.000000 2.422384 2.794519 4.201709 1.353012 3.706904 2.416576 4.998231 0.000000 2.378518 2.781821 2.400464 3.675268 1.350383 4.188704 1.403462 4.800877 0.000000 2.765758 2.377096 3.676140 2.353194 4.171770 1.352657 4.766337 1.397176 4.970377 0.000000 2.333184 3.604800 4.753524 1.321593 2.763891 4.083972 4.940082 2.308403 4.112866 3.567496 0.000000 4.069602 3.601910 2.321294 5.473116 3.568553 4.778357 1.315802 6.292376 2.329460 5.960891 6.219622 0.000000 3.597442 4.097634 3.575587 4.781454 2.325281 5.504735 2.331873 5.997171 1.316910 6.266366 4.962279 2.635779 0.000000 4.087623 3.591676 4.771603 3.542678 5.493635 2.314847 5.961815 2.321031 6.269391 1.322272 4.628766 7.090966 7.573005 0.000000 3.408188 2.167118 1.078357 4.569336 3.871079 2.711084 2.101361 4.856691 3.372809 4.053875 5.719168 2.562779 4.432348 4.940514 0.000000 2.165540 3.425004 3.870281 2.714973 1.077261 4.602084 3.370909 4.065000 2.105811 4.816092 2.474475 4.433746 2.579184 6.112993 4.948086 0.000000 3.422352 2.167909 2.713401 3.839826 4.608448 1.077699 4.057492 3.387313 4.843759 2.110909 5.161419 4.945982 6.132826 2.561286 2.520353 5.553531 0.000000 3.401197 3.871332 5.278588 2.123274 4.579916 3.385082 6.051019 1.076892 5.761141 2.158599 2.571793 7.352499 6.901597 2.567157 5.916811 4.758492 4.264618 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:.1609,.5944,0;.2167,-.8154,0;-.994,-1.5332,0;1.3791,1.2921,0;-1.0783,1.2587,0;1.4628,-1.469,0;-2.1721,-.8703,0;2.582,.6728,0;-2.2168,.5325,0;2.592,-.7244,0;1.3311,2.6129,0;-3.3153,-1.5217,0;-3.399,1.1127,0;3.7728,-1.3195,0;-.9958,-2.6115,0;-1.1277,2.3348,0;1.5237,-2.545,0;3.5015,1.2333,0; 1.3289663 0.4591590 0.3412551 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 -782.079573272992 -782.186381769342 -0.106808496349 -782.277817204357 -0.091435435016 -782.311015258709 -0.033198054352 -782.316185555846 -0.005170297137 -782.316288175755 -0.000102619908 -782.316301284070 -0.000013108315 -782.316302805222 -0.000001521152 -782.316303130649 -0.000000325427 -782.316303159154 -0.000000028505 -782.316303167745 -0.000000008591 -782.316303168335 -0.000000000590 -782.316303168462 -0.000000000128 -782.316303168486 -0.000000000024 -782.316303168478 0.000000000008 -782.316303168470 0.000000000008 -782.316303168 16 7.811800233799e+02 -3.554763206897e+03 1.135756150195e+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. PT1050.400S 2025-12-14T22:17:47.000 -24.29755 -24.29706 -24.29531 -24.28953 -10.15289 -10.15242 -10.14954 -10.14791 -10.08628 -10.07943 -10.07134 -10.06960 -10.06508 -10.06002 -1.30475 -1.29588 -1.28847 -1.28712 -0.96465 -0.90858 -0.85290 -0.82019 -0.80013 -0.72529 -0.70724 -0.69169 -0.64642 -0.63870 -0.62257 -0.60194 -0.58315 -0.57433 -0.56165 -0.55984 -0.54671 -0.54540 -0.53708 -0.52278 -0.51369 -0.49733 -0.48817 -0.46060 -0.45663 -0.43987 -0.43095 -0.41869 -0.38272 -0.35074 -0.29844 -0.27396 -0.04401 -0.01171 0.02170 0.03234 0.04384 0.04855 0.06184 0.06712 0.08274 0.09044 0.09728 0.10565 0.10663 0.11294 0.12448 0.13197 0.13339 0.13556 0.14357 0.14623 0.15198 0.15679 0.15717 0.16364 0.16660 0.16764 0.18213 0.18623 0.19332 0.19424 0.19616 0.20007 0.20526 0.21008 0.21634 0.23028 0.23715 0.24099 0.24128 0.25139 0.25283 0.25829 0.26034 0.27715 0.28674 0.29359 0.29979 0.30266 0.30648 0.31297 0.31938 0.32493 0.32851 0.33043 0.33688 0.34545 0.35177 0.36950 0.37035 0.37225 0.38005 0.39256 0.39346 0.40357 0.40988 0.41635 0.42844 0.43158 0.43598 0.43963 0.45028 0.46224 0.46388 0.47416 0.48441 0.48496 0.49485 0.50647 0.51370 0.51504 0.54093 0.55114 0.55347 0.56655 0.56837 0.57476 0.59097 0.59569 0.59793 0.60044 0.60972 0.61392 0.62354 0.63223 0.63804 0.64253 0.64673 0.65309 0.67708 0.69354 0.69407 0.70201 0.70257 0.72245 0.73425 0.74007 0.75294 0.75560 0.75891 0.76538 0.77410 0.78469 0.79590 0.80132 0.80734 0.82056 0.82850 0.83957 0.84364 0.86769 0.86899 0.88061 0.89994 0.91744 0.92953 0.93582 0.94161 0.96190 0.99703 1.00791 1.00955 1.03752 1.03971 1.04172 1.04878 1.07138 1.08862 1.09499 1.12560 1.13512 1.15261 1.17895 1.18781 1.19508 1.21966 1.22576 1.23495 1.23662 1.26647 1.27479 1.28464 1.28667 1.29970 1.31742 1.32354 1.35771 1.36959 1.37098 1.38455 1.39143 1.39437 1.40463 1.41244 1.41662 1.41715 1.42115 1.43167 1.43895 1.45061 1.45170 1.46190 1.47108 1.49129 1.52304 1.55058 1.55428 1.58647 1.60098 1.60531 1.62245 1.63401 1.66133 1.66171 1.67587 1.68334 1.71658 1.73381 1.76404 1.76901 1.78766 1.79815 1.82348 1.86984 1.87892 1.89564 1.92018 1.92944 2.00689 2.01458 2.05933 2.06728 2.09364 2.11895 2.13771 2.16503 2.20158 2.20351 2.22671 2.23840 2.25199 2.27119 2.27892 2.34057 2.38062 2.38881 2.44141 2.44770 2.45569 2.50345 2.54842 2.56166 2.56624 2.57498 2.59992 2.61586 2.63538 2.64490 2.65249 2.65349 2.65990 2.67864 2.68099 2.69833 2.70383 2.70978 2.71651 2.71876 2.74730 2.75043 2.75358 2.75423 2.76319 2.77393 2.78279 2.80271 2.80723 2.82357 2.83221 2.84050 2.86931 2.88528 2.90320 2.90917 2.92413 2.93013 2.93918 2.95024 2.96463 2.97735 2.97919 2.99468 3.00610 3.01849 3.02161 3.02275 3.03461 3.04977 3.05955 3.06554 3.08037 3.08855 3.09893 3.10816 3.11498 3.13501 3.16400 3.18213 3.18809 3.20154 3.21858 3.21937 3.22344 3.23720 3.25943 3.27213 3.29260 3.30898 3.30908 3.31371 3.32288 3.32757 3.33003 3.34206 3.36488 3.38098 3.40171 3.40173 3.42371 3.44435 3.44776 3.46031 3.50048 3.50763 3.51606 3.53090 3.53095 3.54571 3.55817 3.56008 3.56579 3.57414 3.60283 3.61320 3.62291 3.63491 3.65175 3.67496 3.71044 3.72512 3.72618 3.75953 3.76522 3.79967 3.81901 3.82560 3.84738 3.84786 3.85892 3.88391 3.91951 3.92955 3.96833 3.98266 4.00388 4.03484 4.07492 4.10267 4.11077 4.12811 4.14878 4.16423 4.16796 4.20339 4.21363 4.23402 4.24528 4.25824 4.26753 4.29249 4.30029 4.31110 4.31507 4.33191 4.34958 4.37373 4.37727 4.38311 4.40562 4.44408 4.44590 4.49333 4.51716 4.55950 4.58521 4.59366 4.60566 4.64947 4.67288 4.67906 4.74163 4.79877 4.80761 4.91418 4.93086 5.04087 5.06651 5.08822 5.18088 5.23534 5.26817 5.32839 5.35595 5.42360 5.55853 5.63589 5.68733 5.72134 5.79677 6.15982 6.16732 6.20569 6.23470 6.24257 6.27312 6.32715 6.39600 6.48299 6.50145 6.50353 6.51267 6.51291 6.51470 6.52015 6.53498 6.56007 6.59389 6.59935 6.63159 6.63252 6.64010 6.68068 6.68743 6.69582 6.71232 6.74078 6.81940 6.86525 6.90416 6.94041 6.97867 6.98068 7.03787 7.11820 7.28958 7.34946 7.45188 7.52304 7.56470 7.61825 7.69506 8.87007 8.88777 8.90439 8.92124 8.97138 8.98188 8.99736 9.01979 9.22256 9.26710 9.26993 9.32179 9.41416 9.48561 9.50452 9.58224 9.69476 9.76193 9.78215 9.83682 22.76787 23.05272 23.41952 23.42891 23.46195 23.60155 23.60377 23.69033 23.92726 24.05726 63.58463 63.61009 63.62813 63.64842 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 0.368780 0.035677 -0.092251 -0.050226 -0.038684 -0.362480 -0.003308 0.281886 -0.029862 -0.363483 -0.188804 -0.180725 -0.189222 -0.155701 0.225440 0.243835 0.213222 0.285905 -0.00000 1.0041 -0.4909 0.0000 1.1177 -86.2845 -73.8924 -77.2780 1.7219 0.0000 -0.0000 -7.1328 5.2592 1.8736 1.7219 0.0000 -0.0000 12.7813 -10.2884 -0.0000 -6.7696 21.1979 0.0000 -6.3602 3.4866 -0.0000 -0.0000 -2408.3903 -830.4896 -77.2852 70.9701 0.0001 -24.4469 -0.0000 0.0000 -0.0000 -540.6764 -381.4337 -159.6619 -0.0000 0.0000 -0.0684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-AMD13 OCHARAPALE 2025-12-14T00:00:00.000 0 4F_isomer_34 opt 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-782.3163032 RMSD=1.455e-09 Dipole=0.3950325,-0.1931392,0.0000004 Quadrupole=-5.3030784,3.91009,1.3929884,1.2801699,0.0000037,-0.0000012 PG=C01 [X(C10H4F4)] 0 0.160883 0.594351 0. 0 0.216657 -0.815353 0. 0 -0.994047 -1.533194 0. 0 1.379074 1.292135 0. 0 -1.078314 1.25865 0. 0 1.462753 -1.468992 0. 0 -2.172093 -0.870264 0. 0 2.581997 0.672767 0. 0 -2.21683 0.532485 0. 0 2.592011 -0.724373 0.000001 0 1.331088 2.612857 0. 0 -3.315313 -1.521711 0. 0 -3.399013 1.112739 0. 0 3.77277 -1.319529 -0.000001 0 -0.995811 -2.61155 0. 0 -1.127712 2.334778 0. 0 1.523662 -2.544968 0. 0 3.501532 1.233259 0.