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-0.5677 0.1345 -0.4531 -0.4685 0.7584 -0.0062 -0.0053 0.0114 -3.287 -2.821 6.108 -1.173 -1.007 2.18 -1.096 -0.941 2.037 36 H 1 0.1616 0.9859 -0.043 0.9469 -0.1426 0.288 -0.2778 0.0873 0.9567 -0.0062 -0.0053 0.0114 -3.285 -2.808 6.094 -1.172 -1.002 2.174 -1.096 -0.937 2.033 37 H 1 0.5834 -0.4433 0.6806 0.2945 0.8964 0.3314 0.7569 -0.0072 -0.6535 -0.0058 -0.0048 0.0106 -3.078 -2.579 5.657 -1.098 -0.92 2.018 -1.027 -0.86 1.887 38 H 1 0 2-A -1750.1465527 0.754096 0. 0.750012 8.435E-9 9.587E-7 1.8810666,-14.2234777,12.342411,-1.0906905,2.547999,-5.6888465 C01 [X(C15H12Cu1F6O5)] 3.1725678 -0.0880109 2.1622097 437.69391919999975 AuxInfo=1/0/N:35,24,27,28,26,25,20,16,23,17,18,34,19;3,2,5,7,8,12,13,14,9,10,11,1,6;15/E:(3,4)(5,6);(2,3)(4,5)(6,7,8,9,10,11)(12,13);/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11-1;1.3,2.3,3.3,12-1,13-1;/rA:39OC3C3HC3OCCFFFFFFCuC3C3OOCHHC3C3C3C3C3C3HHHHHOCHHHH/rB:s1;s2;s3;s3;s5;s2;s5;s8;s8;s8;s7;s7;s7;s1s6;;s16;s15s17;s17;s19;s20;s20;s20;;s23;s23;s24s26;s24s25;s25;s26;s27;s28;s24;s16;s34;s35;s35;s35;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-05-38 VOLGA Title Card Required ES64L-G16RevC.01 UB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/GenECPFreq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/GenECP Freq 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,74=-5,75=-5,82=7,116=2,140=1/1,2,3 4/5=101/1 5/5=2,32=2,38=6,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,11=1,30=1/3 99//99 Title Card Required Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "R9.chk" 0.7541 305.394 -4.951 255.189 28.823 -14.317 186.912 333.507 -5.515 317.961 44.499 -9.113 223.012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O C C H C O C C F F F F F F Cu C C O O C H H C C C C C C H H H H H O C H H H H 17 13 13 1 13 17 13 13 19 19 19 19 19 19 63 13 13 17 17 13 1 1 13 13 13 13 13 13 1 1 1 1 1 17 13 1 1 1 1 0.00420 0.00001 -0.00005 -0.00001 -0.00001 0.00404 0.00053 0.00052 -0.00001 -0.00000 0.00006 0.00006 -0.00001 -0.00001 -0.00000 0.07585 -0.01670 0.03223 0.01141 -0.00190 0.00068 0.00028 0.00379 0.00007 -0.00013 -0.00006 0.00006 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.05489 -0.00529 0.00364 0.00376 -0.00023 -0.01072 -2.54844 0.01547 -0.05341 -0.03741 -0.01479 -2.44717 0.59286 0.58043 -0.04647 -0.01255 0.26751 0.24814 -0.05129 -0.02217 -0.00051 85.27460 -18.77846 -19.54047 -6.91398 -2.13456 3.04968 1.25607 4.25587 0.07739 -0.15129 -0.07184 0.06937 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