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:.1742,-.7024,0;.0467,.7039,0;1.4661,-1.2591,0;-1.2518,1.2393,0;-.979,-1.5096,0;1.1948,1.5153,0;2.5413,-.437,0;-2.3661,.4723,0;-2.1938,-.9148,0;2.4324,.9565,0;-1.3755,2.5554,0;3.7584,-.9567,0;-3.2883,-1.6569,0;1.6052,-2.3283,0;-.903,-2.5846,0;1.0793,2.5867,0;-3.3504,.9089,0;3.3291,1.5543,0; /prod/precompiled/gaussian/16c2/g16/g16 /prod/precompiled/gaussian/16c2/g16/l1.exe "/data/udgqfd/ocharapale/fluronapthalene/sp/3F_isomer_19_tmp/Gau-74440.inp" -scrdir="/data/udgqfd/ocharapale/fluronapthalene/sp/3F_isomer_19_tmp/" nproc=32 mem = 60GB chk=3F_isomer_19.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_19 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 736 557 745.7286868112 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= 1.28D-06 NBF= 492 NBsUse= 490 1.00D-06 EigRej= 6.24D-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:.1742,-.7024,0;.0467,.7039,0;1.4661,-1.2591,0;-1.2518,1.2393,0;-.979,-1.5096,0;1.1948,1.5153,0;2.5413,-.437,0;-2.3661,.4723,0;-2.1938,-.9148,0;2.4324,.9565,0;-1.3755,2.5554,0;3.7584,-.9567,0;-3.2884,-1.6569,0;1.6052,-2.3283,0;-.903,-2.5846,0;1.0793,2.5867,0;-3.3504,.9089,0;3.329,1.5543,0; 0.000000 1.412077 0.000000 1.406802 2.422503 0.000000 2.409039 1.404478 3.691772 0.000000 1.407617 2.439587 2.457902 2.762383 0.000000 2.441230 1.405868 2.787655 2.462073 3.724921 0.000000 2.381929 2.743161 1.353461 4.146972 3.680042 2.371613 0.000000 2.798700 2.423846 4.205180 1.352797 2.419027 3.710485 4.990901 0.000000 2.377536 2.764106 3.676120 2.351135 1.352616 4.169922 4.759173 1.397749 0.000000 2.801962 2.399003 2.417120 3.694951 4.209334 1.357870 1.397739 4.822792 4.990319 0.000000 3.607601 2.334660 4.756664 1.321902 4.084273 2.772818 4.929125 2.306650 3.565410 4.129972 0.000000 3.593262 4.066303 2.312188 5.470323 4.769585 3.561285 1.323431 6.289003 5.952424 2.327778 6.220323 0.000000 3.591711 4.086079 4.771093 3.540601 2.314067 5.491947 5.955917 2.320347 1.322372 6.289371 4.626285 7.081507 0.000000 2.165987 3.409347 1.078207 4.570584 2.710766 3.865468 2.110310 4.859446 4.053450 3.387354 5.721510 2.553058 4.939375 0.000000 2.168650 3.422903 2.714670 3.839783 1.077710 4.605386 4.058939 3.388965 2.110557 4.864505 5.161681 4.937502 2.559427 2.521194 0.000000 3.411371 2.147383 3.865284 2.692468 4.584350 1.077667 3.358659 4.042474 4.793159 2.118621 2.455040 4.442239 6.089745 4.943135 5.538237 0.000000 3.875375 3.403216 5.281930 2.124468 3.387062 4.585444 6.043431 1.076770 2.159483 5.782913 2.571207 7.349511 2.566509 5.919186 4.265431 4.736799 0.000000 3.878892 3.390741 3.374328 4.591623 5.286454 2.134603 2.141509 5.797004 6.049705 1.077735 4.809915 2.547441 7.355412 4.248166 5.919513 2.475323 6.710529 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:.1742,-.7024,0;.0467,.7039,0;1.4661,-1.2591,0;-1.2518,1.2393,0;-.979,-1.5096,0;1.1948,1.5153,0;2.5413,-.437,0;-2.3661,.4723,0;-2.1938,-.9148,0;2.4324,.9565,0;-1.3755,2.5554,0;3.7584,-.9567,0;-3.2884,-1.6569,0;1.6052,-2.3283,0;-.903,-2.5846,0;1.0793,2.5867,0;-3.3504,.9089,0;3.329,1.5543,0; 1.4607450 0.5717704 0.4109247 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 -682.880837993726 -682.995035800474 -0.114197806748 -683.095761222906 -0.100725422432 -683.116091297091 -0.020330074185 -683.120677074025 -0.004585776934 -683.120807418563 -0.000130344538 -683.120821596015 -0.000014177452 -683.120822718388 -0.000001122373 -683.120823035496 -0.000000317109 -683.120823057873 -0.000000022377 -683.120823066910 -0.000000009037 -683.120823067398 -0.000000000488 -683.120823067467 -0.000000000069 -683.120823067478 -0.000000000011 -683.120823067 14 6.819024568220e+02 -3.098073030654e+03 9.873210639532e+02 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. PT905.300S 2025-12-14T22:17:10.000 -24.29289 -24.28638 -24.28460 -10.14866 -10.14462 -10.14067 -10.08074 -10.06921 -10.06721 -10.05990 -10.05983 -10.05751 -10.05441 -1.29160 -1.28528 -1.28317 -0.95633 -0.90087 -0.84495 -0.81288 -0.79421 -0.70921 -0.69977 -0.67865 -0.63606 -0.61722 -0.60421 -0.57839 -0.56831 -0.55885 -0.54573 -0.54316 -0.53643 -0.51381 -0.50786 -0.48993 -0.47689 -0.46110 -0.45270 -0.43598 -0.42000 -0.40496 -0.38288 -0.34493 -0.29554 -0.26964 -0.03847 -0.01043 0.02849 0.03394 0.04422 0.04916 0.06554 0.06894 0.07154 0.09534 0.10091 0.10113 0.10651 0.10833 0.11267 0.13734 0.13828 0.13845 0.13896 0.14823 0.15558 0.15948 0.16077 0.16373 0.16479 0.17072 0.17651 0.17789 0.19009 0.19403 0.19798 0.20420 0.20710 0.20896 0.21626 0.22736 0.23541 0.23954 0.24403 0.24415 0.25545 0.25738 0.26506 0.26622 0.28358 0.28896 0.29885 0.30487 0.30706 0.31061 0.32396 0.32627 0.33144 0.33341 0.34032 0.34074 0.34628 0.35897 0.36841 0.37595 0.38683 0.39727 0.39894 0.40672 0.41242 0.41973 0.43094 0.43355 0.44131 0.44605 0.46650 0.47665 0.47938 0.48950 0.49746 0.49942 0.51407 0.52097 0.53005 0.54712 0.55071 0.56064 0.56642 0.58691 0.59812 0.60037 0.60209 0.60811 0.61712 0.61803 0.62907 0.63388 0.63562 0.64616 0.64888 0.64963 0.68589 0.69142 0.69832 0.70024 0.70681 0.71475 0.72099 0.73991 0.75633 0.75716 0.75985 0.77203 0.77983 0.78783 0.79452 0.80037 0.80210 0.80771 0.81460 0.82824 0.83549 0.85611 0.85763 0.86993 0.89109 0.90589 0.92632 0.93057 0.93866 0.94654 0.96087 1.00477 1.00787 1.01935 1.04389 1.04922 1.05443 1.08112 1.08577 1.10202 1.10360 1.12589 1.14034 1.14057 1.19008 1.20452 1.20670 1.21883 1.23058 1.23588 1.25428 1.26952 1.27102 1.30008 1.30293 1.31650 1.31988 1.32264 1.32992 1.36351 1.37277 1.37915 1.39452 1.40392 1.41436 1.41457 1.41895 1.43071 1.43919 1.44596 1.45329 1.45522 1.46511 1.46598 1.47622 1.49244 1.54380 1.55905 1.59292 1.59752 1.63866 1.63980 1.66427 1.67502 1.68201 1.68328 1.69051 1.74624 1.76725 1.78196 1.78650 1.78764 1.82854 1.87842 1.88159 1.89969 1.90777 1.93904 1.96125 2.02693 2.07099 2.07741 2.10080 2.13331 2.14576 2.18976 2.22179 2.24188 2.25465 2.26722 2.27878 2.28253 2.34605 2.42262 2.44527 2.45834 2.52967 2.54574 2.55429 2.56635 2.58644 2.59706 2.61071 2.64073 2.64264 2.65637 2.65749 2.66370 2.67097 2.68443 2.69277 2.69341 2.71325 2.71497 2.72505 2.74090 2.75305 2.75751 2.76127 2.76709 2.76877 2.77487 2.78138 2.80502 2.80876 2.81921 2.83346 2.85147 2.88219 2.89548 2.90741 2.91077 2.92856 2.94189 2.95748 2.97224 2.97724 2.99017 2.99260 3.00042 3.02463 3.02507 3.03221 3.05299 3.05654 3.05893 3.06017 3.08312 3.08781 3.11091 3.11271 3.14352 3.14881 3.15357 3.16387 3.18883 3.20878 3.21100 3.22334 3.22841 3.26427 3.26815 3.27723 3.28097 3.29975 3.31557 3.31839 3.32948 3.33254 3.33926 3.34718 3.35248 3.37012 3.40804 3.42268 3.43257 3.45014 3.45891 3.47289 3.49695 3.50460 3.52527 3.54023 3.54693 3.55247 3.55340 3.56685 3.56885 3.60062 3.62217 3.62868 3.63218 3.65763 3.65912 3.67356 3.70477 3.71820 3.74245 3.75767 3.76643 3.78258 3.81253 3.82596 3.83193 3.86590 3.87915 3.88272 3.92952 3.96154 3.97690 3.98832 4.00802 4.03197 4.05305 4.06867 4.12043 4.12718 4.17111 4.17182 4.18074 4.21722 4.22105 4.22218 4.23601 4.25620 4.26704 4.27474 4.30345 4.31241 4.32590 4.34237 4.35021 4.36200 4.39838 4.40384 4.41779 4.42359 4.45039 4.45589 4.50579 4.53264 4.55384 4.59074 4.60739 4.61548 4.63329 4.68975 4.73767 4.76708 4.81409 4.82604 4.91875 4.93375 5.05166 5.06578 5.07921 5.17768 5.22366 5.27702 5.32497 5.36318 5.43529 5.54713 5.59811 5.67408 5.71097 5.77480 5.88108 6.17434 6.22326 6.23272 6.24577 6.24702 6.40121 6.44726 6.50467 6.50750 6.51582 6.51647 6.53731 6.55446 6.57184 6.63488 6.64226 6.64327 6.69105 6.69534 6.70353 6.82349 6.83726 6.88463 6.94348 6.96396 6.98119 7.28773 7.31615 7.37685 7.52434 7.55681 7.61954 8.89134 8.90194 8.90782 8.98133 9.00042 9.00819 9.27064 9.27184 9.27397 9.48826 9.48923 9.51007 9.76262 9.76550 9.79318 22.75283 23.04310 23.40164 23.42553 23.45958 23.59075 23.60531 23.68888 23.93071 24.05515 63.61011 63.61855 63.63258 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 0.125294 0.249481 -0.170142 -0.031564 -0.376983 -0.036808 -0.275820 0.256253 -0.313500 -0.114249 -0.187396 -0.160052 -0.155788 0.214795 0.210900 0.223278 0.282503 0.259800 -0.00000 0.2182 0.3300 0.0000 0.3956 -76.2924 -69.5938 -73.9502 1.2123 0.0000 -0.0000 -3.0136 3.6850 -0.6714 1.2123 0.0000 -0.0000 -21.4561 -12.6451 -0.0000 12.8980 29.5880 0.0000 -3.5031 0.0290 -0.0000 -0.0000 -1994.1878 -784.6475 -76.8941 -10.6195 0.0001 3.4733 0.0000 -0.0000 0.0000 -465.5424 -335.0233 -152.7239 -0.0000 0.0000 -6.4743 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-AMD18 OCHARAPALE 2025-12-14T00:00:00.000 0 3F_isomer_19 opt 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-683.1208231 RMSD=6.691e-09 Dipole=0.0858372,0.1298244,0.0000003 Quadrupole=-2.2405315,2.7396951,-0.4991636,0.9013209,0.0000041,-0.0000017 PG=C01 [X(C10H5F3)] 0 0.174194 -0.702363 0. 0 0.046676 0.703944 0. 0 1.46613 -1.259133 0. 0 -1.251758 1.239319 -0.000001 0 -0.978981 -1.509563 0. 0 1.1948 1.515286 0. 0 2.541297 -0.437019 0.000001 0 -2.366073 0.472271 0. 0 -2.19383 -0.914825 0. 0 2.432351 0.956468 0. 0 -1.375541 2.555413 0. 0 3.758447 -0.95665 -0.000001 0 -3.288352 -1.65691 0. 0 1.605175 -2.328337 0. 0 -0.902963 -2.584589 0. 0 1.079299 2.586746 0. 0 -3.350366 0.90885 0. 0 3.329046 1.55434 0.