Gaussian 16 14-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 46 46 492 (5D, 7F) CBSB3** 33 CS[SG(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:-.2034,.4362,0;.0772,-.9463,0;1.4117,-1.3954,0;-1.5321,.8957,0;-1.0086,-1.8434,0;.8908,1.3172,0;2.4095,-.4836,0;-2.5305,-.0161,0;2.1759,.8945,0;-2.2898,-1.393,0;.6373,2.615,0;3.6715,-.8826,0;-3.7919,.3881,0;1.6397,-2.449,0;-1.7517,1.95,0;-.8088,-2.9039,0;2.9948,1.5941,0;-3.1289,-2.0702,0; /prod/precompiled/gaussian/16c2/g16/g16 /prod/precompiled/gaussian/16c2/g16/l1.exe "/data/udgqfd/ocharapale/fluronapthalene/sp/3F_isomer_18_tmp/Gau-906806.inp" -scrdir="/data/udgqfd/ocharapale/fluronapthalene/sp/3F_isomer_18_tmp/" nproc=32 mem = 60GB chk=3F_isomer_18.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_18 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 391 166 A' A" 339 153 A' A" 736 557 746.5622867393 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= 1.27D-06 NBF= 339 153 NBsUse= 490 1.00D-06 EigRej= 6.29D-07 NBFU= 337 153 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:-.2034,.4362,0;.0772,-.9463,0;1.4116,-1.3954,0;-1.5321,.8957,0;-1.0086,-1.8434,0;.8908,1.3172,0;2.4095,-.4836,0;-2.5305,-.0161,0;2.1759,.8945,0;-2.2898,-1.393,0;.6373,2.615,0;3.6714,-.8826,0;-3.7919,.3881,0;1.6397,-2.449,0;-1.7517,1.95,0;-.8088,-2.9039,0;2.9948,1.5941,0;-3.1289,-2.0702,0; 0.000000 1.410703 0.000000 2.441973 1.407972 0.000000 1.405870 2.445971 3.730233 0.000000 2.417585 1.408441 2.461347 2.788620 0.000000 1.404818 2.405305 2.762190 2.459276 3.687414 0.000000 2.770056 2.377688 1.351656 4.175912 3.678582 2.355721 0.000000 2.370637 2.768699 4.176520 1.352079 2.378098 3.671921 4.962057 0.000000 2.423014 2.791584 2.414094 3.707934 4.199616 1.352790 1.397820 4.793650 0.000000 2.774748 2.408850 3.701493 2.410884 1.358091 4.178747 4.786486 1.397852 5.017505 0.000000 2.335367 3.605069 4.084472 2.768080 4.752462 1.322286 3.569587 4.117943 2.308049 4.963100 0.000000 4.093131 3.594788 2.317258 5.498989 4.777644 3.545580 1.323543 6.262206 2.322693 5.983104 4.630220 0.000000 3.588800 4.092774 5.500717 2.316110 3.567400 4.773973 6.262330 1.324550 5.989196 2.329950 4.957492 7.570743 0.000000 3.423622 2.167786 1.077937 4.609424 2.716661 3.839914 2.110684 4.828024 3.386192 4.068953 5.162194 2.565437 6.127916 0.000000 2.165409 3.425480 4.604240 1.077000 3.865514 2.717241 4.820608 2.114715 4.066941 3.386098 2.479848 6.118378 2.569407 5.554547 0.000000 3.394492 2.148738 2.684353 3.867792 1.079174 4.550415 4.026741 3.362139 4.830727 2.115715 5.705177 4.915084 4.442559 2.490391 4.944667 0.000000 3.401376 3.868576 3.382815 4.580451 5.276670 2.122153 2.158585 5.755152 1.077059 6.070449 2.569066 2.567415 6.893020 4.264073 4.759872 5.890574 0.000000 3.852302 3.397373 4.590387 3.368392 2.132378 5.256641 5.761101 2.139508 6.076976 1.078199 6.011232 6.903242 2.546151 4.783605 4.249555 2.465343 7.136267 0.000000 C10H5F3 CS 2 CS 2 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:0,.4813,0;.33,-.8903,0;-.6896,-1.8613,0;1.01,1.4593,0;1.6932,-1.2444,0;-1.364,.8173,0;-1.9793,-1.4567,0;2.3002,1.055,0;-2.35,-.1089,0;2.664,-.2947,0;-1.6828,2.1006,0;-2.9544,-2.3516,0;3.2725,1.9544,0;-.451,-2.9125,0;.7634,2.5077,0;1.9603,-2.2899,0;-3.3879,.1789,0;3.7106,-.5538,0; 1.6002766 0.5596107 0.4146197 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= 556 556 556 556 556 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')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A") (A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') Closed 1 1 1 -682.887685946040 -682.999267453713 -0.111581507672 -683.094849901984 -0.095582448271 -683.114854362403 -0.020004460419 -683.119930330630 -0.005075968228 -683.120049363118 -0.000119032488 -683.120061877273 -0.000012514155 -683.120063150563 -0.000001273290 -683.120063363934 -0.000000213371 -683.120063379247 -0.000000015313 -683.120063385915 -0.000000006668 -683.120063386310 -0.000000000396 -683.120063386367 -0.000000000056 -683.120063386378 -0.000000000011 -683.120063386 14 6.819003835335e+02 -3.099768102699e+03 9.881853690395e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052419101 LenY= 8052108295 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. PT796.500S 2025-12-14T22:17:08.000 -24.29198 -24.28513 -24.28252 -10.14734 -10.14246 -10.13812 -10.07594 -10.07418 -10.06578 -10.06262 -10.06189 -10.05950 -10.05576 -1.29058 -1.28365 -1.28070 -0.95654 -0.90103 -0.84473 -0.81591 -0.79047 -0.71446 -0.69502 -0.67949 -0.63080 -0.62668 -0.59917 -0.57589 -0.55820 -0.55225 -0.54667 -0.54385 -0.54164 -0.52532 -0.51032 -0.49099 -0.46841 -0.45309 -0.45307 -0.43393 -0.43138 -0.40202 -0.38245 -0.34428 -0.29962 -0.26674 -0.04142 -0.00690 0.02787 0.03172 0.04511 0.05003 0.06021 0.07094 0.08134 0.08787 0.09230 0.10283 0.11104 0.11865 0.11931 0.12423 0.12705 0.13561 0.14683 0.14866 0.15353 0.15665 0.16045 0.16069 0.16685 0.17185 0.18330 0.18631 0.19000 0.19205 0.19838 0.20161 0.20547 0.20764 0.20941 0.23198 0.23440 0.23738 0.24653 0.24778 0.25470 0.25741 0.26309 0.27094 0.28266 0.29178 0.30027 0.30488 0.30752 0.31208 0.31595 0.32003 0.33051 0.33132 0.34441 0.34965 0.34967 0.35519 0.37284 0.38223 0.38365 0.38802 0.39273 0.40820 0.41054 0.41925 0.42208 0.43488 0.45103 0.45720 0.46283 0.46891 0.48732 0.49081 0.49298 0.50204 0.51828 0.52074 0.53742 0.54194 0.55393 0.56659 0.56965 0.58318 0.58495 0.59702 0.59951 0.60358 0.61057 0.61790 0.63324 0.63397 0.63867 0.64990 0.64990 0.65112 0.67448 0.68501 0.69868 0.70253 0.70746 0.72760 0.73680 0.74633 0.74848 0.74915 0.76581 0.76683 0.76725 0.77766 0.78436 0.79864 0.80407 0.81178 0.82535 0.83527 0.84062 0.86676 0.86818 0.87172 0.89015 0.89706 0.90743 0.92118 0.94110 0.95031 0.95888 1.01691 1.01947 1.04263 1.04583 1.04679 1.05516 1.05870 1.07037 1.07972 1.09857 1.13306 1.13911 1.15557 1.19166 1.20400 1.20786 1.21656 1.22716 1.24521 1.25048 1.27208 1.28568 1.29740 1.30037 1.31111 1.31373 1.31662 1.34471 1.34930 1.36320 1.38510 1.39765 1.41497 1.41524 1.41959 1.42253 1.43102 1.44024 1.44469 1.44497 1.45562 1.45979 1.47153 1.47622 1.49777 1.53880 1.55929 1.59370 1.60108 1.63573 1.64150 1.64263 1.67551 1.68324 1.68490 1.71712 1.73636 1.76646 1.77337 1.79367 1.80116 1.81949 1.87567 1.88177 1.89691 1.90596 1.92831 1.95824 2.04029 2.07183 2.08608 2.09396 2.15356 2.15604 2.18657 2.21812 2.22378 2.26320 2.26738 2.27291 2.28430 2.35182 2.42912 2.44134 2.46045 2.52381 2.55133 2.56375 2.57018 2.57495 2.60372 2.61484 2.63034 2.64344 2.64683 2.65208 2.66284 2.67276 2.69430 2.69450 2.70104 2.70800 2.71401 2.71944 2.73471 2.74794 2.75788 2.76311 2.76597 2.77427 2.79210 2.79343 2.79531 2.82003 2.82567 2.83362 2.83749 2.86060 2.88248 2.90486 2.91928 2.93044 2.93617 2.96163 2.97112 2.98405 2.99531 3.00118 3.00196 3.01829 3.02841 3.03178 3.04746 3.04940 3.05935 3.07581 3.08311 3.08510 3.10205 3.12081 3.12747 3.14061 3.15584 3.17648 3.19028 3.20944 3.21993 3.22500 3.22889 3.23791 3.26710 3.27757 3.28365 3.30580 3.31071 3.32125 3.32702 3.33101 3.34140 3.34653 3.35082 3.37918 3.38126 3.41426 3.44251 3.45085 3.45919 3.47089 3.49379 3.51315 3.53010 3.54121 3.54236 3.54953 3.55222 3.56809 3.57242 3.59736 3.61790 3.62436 3.62809 3.65781 3.66569 3.68051 3.70831 3.72651 3.73140 3.75591 3.77179 3.77800 3.81886 3.83298 3.83596 3.85504 3.86422 3.91684 3.93302 3.93671 3.97399 3.98250 4.01316 4.02366 4.04467 4.08409 4.12991 4.13743 4.15598 4.16262 4.16293 4.21506 4.23164 4.23197 4.24887 4.26465 4.27663 4.28033 4.30302 4.31239 4.32330 4.33350 4.33974 4.36480 4.38575 4.41734 4.41973 4.42793 4.45109 4.45437 4.50718 4.50930 4.55455 4.58092 4.60529 4.62127 4.68104 4.68527 4.71073 4.76304 4.81477 4.82549 4.88496 4.94893 5.05199 5.05427 5.09788 5.19537 5.21188 5.28013 5.32776 5.36470 5.44337 5.50484 5.63924 5.66484 5.70211 5.76525 5.87523 6.17494 6.22070 6.23568 6.24661 6.24772 6.40023 6.45081 6.50573 6.50843 6.51691 6.51851 6.53838 6.55609 6.57123 6.63561 6.64316 6.64378 6.69076 6.69669 6.70104 6.82274 6.83759 6.88768 6.94352 6.96544 6.98181 7.29156 7.31042 7.37896 7.52501 7.56281 7.61949 8.89219 8.90305 8.90969 8.98496 8.99822 9.01254 9.26932 9.27157 9.27778 9.48722 9.49132 9.50931 9.76193 9.77145 9.79213 22.75185 23.04048 23.39674 23.42216 23.46184 23.58907 23.60842 23.68716 23.93102 24.05654 63.61316 63.62039 63.63266 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 0.397730 0.035834 -0.348756 -0.105381 -0.160182 0.003394 -0.334680 -0.317668 0.240717 -0.086602 -0.189215 -0.159849 -0.167875 0.214919 0.235647 0.196331 0.284468 0.261167 -0.00000 1-A'. 0.5758 -1.2293 -0.0000 1.3575 -72.5991 -72.8479 -73.9225 -7.3807 0.0000 -0.0000 0.5241 0.2753 -0.7994 -7.3807 0.0000 -0.0000 -12.6348 3.7851 -0.0000 8.5241 -3.1095 0.0000 -5.2292 6.5309 0.0000 -0.0000 -1720.6882 -930.9203 -76.7967 -312.7595 0.0000 -238.0097 -0.0000 0.0000 -0.0000 -518.8599 -311.7985 -175.6021 -0.0000 -0.0000 -65.1387 (A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(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-AMD16 OCHARAPALE 2025-12-14T00:00:00.000 0 3F_isomer_18 opt 0 1 Version=ES64L-G16RevC.02 State=1-A' HF=-683.1200634 RMSD=9.009e-09 Dipole=-0.000882,-0.5340741,0. Quadrupole=-3.8472626,4.441574,-0.5943114,3.5977205,0.,0. PG=CS [SG(C10H5F3)] 0 -0.203418 0.436186 0. 0 0.077223 -0.94632 0. 0 1.411649 -1.395423 0. 0 -1.532082 0.895666 0. 0 -1.008592 -1.843378 0. 0 0.890795 1.317215 0. 0 2.40946 -0.48364 0. 0 -2.530518 -0.01606 0. 0 2.175852 0.894521 0. 0 -2.289843 -1.393037 0. 0 0.637305 2.614976 0. 0 3.671446 -0.882584 0. 0 -3.791896 0.388115 0. 0 1.639713 -2.448958 0. 0 -1.751731 1.95003 0. 0 -0.808773 -2.903892 0. 0 2.994812 1.594064 0. 0 -3.128873 -2.070194 0.