Gaussian 16 GINC-COMET-02-20 VOLGA IP1'-2a'-TS ES64L-G16RevC.01 UB3LYP GenECP FOpt # opt freq=noraman ub3lyp/genecp scrf=(iefpcm,solvent=dichloromethane) int=ultrafine g16 Output=IP1p-2ap-TS-hfacac-ircf-opt.log 0.7550 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 C C O O C H H C H H H O H C C C C C C H N H H H C C C H H H S O O C C C C H C H C H H C H H H C C C C H C H C H H H Cu O C C H C O C C F F F F F F 13 13 17 17 13 1 1 13 1 1 1 17 1 13 13 13 13 13 13 1 14 1 1 1 13 13 13 1 1 1 33 17 17 13 13 13 13 1 13 1 13 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 63 17 13 13 1 13 17 13 13 19 19 19 19 19 19 0.08006 -0.02185 0.03542 0.00667 -0.00153 0.00138 0.00190 -0.00539 -0.00023 0.00458 0.00421 0.05938 -0.01085 -0.00020 0.00013 0.00523 0.00008 -0.00006 0.00013 -0.00023 0.00075 0.00003 -0.00002 0.00000 0.00007 0.00008 -0.00004 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0.00287 -0.00079 32.11431 -8.76653 -7.66219 -1.44179 -0.61515 2.20634 3.03749 -2.16205 -0.36338 7.30932 6.71420 -12.84427 -17.30377 -0.07976 0.05219 2.09837 0.03042 -0.02263 0.05027 -0.36217 0.08645 0.04857 -0.03552 0.00733 0.02774 0.03371 -0.01412 -0.01009 -0.00882 0.01004 0.00054 -0.00240 0.02088 -0.00494 -0.01519 -0.00025 0.00288 0.00596 -0.00084 0.00026 0.00029 0.00017 0.00008 -0.00013 0.00131 -0.00045 -0.00055 0.00791 -0.03311 -0.02274 0.01728 0.01238 0.02420 0.01552 -0.02548 -0.00645 -0.00931 0.01148 -0.00001 -0.00849 -0.00196 -0.00049 -0.00057 0.00318 -0.07287 0.00480 0.01345 -0.00024 0.00037 0.00702 -0.00034 0.00102 -0.00028 30.02084 -8.19505 -7.16270 -1.34780 -0.57505 2.06252 2.83948 -2.02111 -0.33969 6.83284 6.27651 -12.00698 -16.17577 -0.07456 0.04879 1.96158 0.02844 -0.02116 0.04700 -0.33856 0.08082 0.04540 -0.03320 0.00686 0.02593 0.03151 -0.01320 -0.00944 -0.00824 0.00939 0.00050 -0.00224 0.01952 -0.00462 -0.01420 -0.00023 0.00269 0.00557 -0.00078 0.00024 0.00027 0.00016 0.00008 -0.00012 0.00123 -0.00042 -0.00052 0.00740 -0.03095 -0.02125 0.01615 0.01157 0.02262 0.01451 -0.02382 -0.00603 -0.00871 0.01074 -0.00001 -0.00793 -0.00183 -0.00046 -0.00053 0.00297 -0.06812 0.00449 0.01257 -0.00022 0.00035 0.00657 -0.00032 0.00096 -0.00026 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 -0.322815 0.001187 -0.286031 -0.080304 0.003055 0.005118 0.002988 -0.005651 -0.000804 -0.003187 -0.003856 -0.436557 -0.038710 -0.001346 -0.000679 -0.004084 -0.000094 -0.000414 -0.000790 -0.007281 0.000370 -0.000014 -0.000376 -0.000333 -0.000283 -0.000431 -0.000270 -0.000210 -0.000232 -0.000164 -0.000422 -0.000123 -0.001319 0.000330 0.001678 0.000225 0.001318 0.003974 0.000323 0.000040 0.000564 0.001675 0.000202 0.000435 0.000277 0.000461 0.000446 0.002340 0.000642 0.001347 0.000399 0.000297 0.000730 0.001462 0.000235 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-47.998 96.654 -17.362 -17.127 34.489 -16.23 -16.01 32.24 1 C 13 -0.6102 0.1765 0.7723 -0.3715 0.7973 -0.4757 0.6998 0.5772 0.421 -0.0228 0.0042 0.0185 -3.055 0.566 2.489 -1.09 0.202 0.888 -1.019 0.189 0.83 2 C 13 -0.6004 0.1031 0.793 0.7645 -0.2169 0.607 0.2346 0.9707 0.0514 -0.3434 -0.3421 0.6855 24.848 24.756 -49.604 8.866 8.834 -17.7 8.288 8.258 -16.546 3 O 17 0.11 -0.0577 0.9923 0.9784 -0.1697 -0.1184 0.1752 0.9838 0.0378 -0.107 -0.0888 0.1958 7.744 6.427 -14.171 2.763 2.293 -5.057 2.583 2.144 -4.727 4 O 17 0.2696 0.0546 0.9614 0.394 0.9047 -0.1619 0.8787 -0.4224 -0.2224 -0.0035 -9.0E-4 0.0045 -0.474 -0.127 0.601 -0.169 -0.045 0.214 -0.158 -0.042 0.2 5 C 13 -0.0794 0.9901 -0.1159 0.0041 0.1166 0.9932 0.9968 0.0784 -0.0133 -0.0033 -0.0018 0.0052 -1.776 -0.983 2.759 -0.634 -0.351 0.985 -0.593 -0.328 0.92 6 H 1 0.4856 0.7839 0.3869 -0.1221 -0.3774 0.918 0.8656 -0.493 -0.0876 -0.003 -0.002 0.005 -1.606 -1.048 2.654 -0.573 -0.374 0.947 -0.536 -0.349 0.885 7 H 1 0.2954 0.9546 -0.0395 0.9438 -0.2851 0.1672 -0.1483 0.0866 0.9851 -0.0089 -0.0058 0.0147 -1.191 -0.783 1.975 -0.425 -0.28 0.705 -0.397 -0.261 0.659 8 C 13 0.804 -0.1777 0.5674 0.2476 0.9677 -0.0478 -0.5406 0.1789 0.822 -0.0056 -0.0052 0.0108 -3.006 -2.753 5.759 -1.073 -0.982 2.055 -1.003 -0.918 1.921 9 H 1 0.1692 0.9423 0.2887 0.9677 -0.2143 0.1325 -0.1867 -0.257 0.9482 -0.0068 -0.0036 0.0104 -3.639 -1.911 5.55 -1.299 -0.682 1.981 -1.214 -0.638 1.851 10 H 1 0.2426 0.8918 -0.3819 0.9692 -0.2055 0.1358 -0.0426 0.4031 0.9142 -0.007 -0.0037 0.0106 -3.712 -1.969 5.68 -1.324 -0.703 2.027 -1.238 -0.657 1.895 11 H 1 0.9796 -0.1999 0.0217 -0.0072 0.0727 0.9973 0.2009 0.9771 -0.0698 -0.4954 -0.4658 0.9611 35.844 33.704 -69.548 12.79 12.026 -24.816 11.956 11.242 -23.199 12 O 17 0.957 -0.1851 -0.2234 0.1746 0.9824 -0.0662 0.2318 0.0244 0.9725 -0.0451 -0.0072 0.0523 -24.061 -3.822 27.882 -8.586 -1.364 9.949 -8.026 -1.275 9.301 13 H 1 0.6558 0.4431 0.6112 0.7303 -0.5774 -0.365 -0.1912 -0.6858 0.7023 -0.0021 -0.001 0.0032 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AuxInfo=1/0/N:44,17,25,27,18,26,37,39,35,36,16,41,14,34,15,19,21,32,33,31;8,55,51,53,49,50,5,1,48,2,3,12,4;62,61,64,66,67,71,72,73,68,69,70,60,65;59/E:(7,8)(9,10)(18,19);(3,4)(5,6);(2,3)(4,5)(6,7,8,9,10,11)(12,13);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1;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:73C3C3O1OCHHCHHHOHCC3C3CC3C3HNHHHC3C3C3HHHSO1O1C3C3C3C3HC3HC3HHCHHHC3C3C3C3HC3HC3HHHCuOC3C3HC3OCCFFFFFF/rB:s1;s2;s2;s4;s5;s5;;s8;s8;s8;s1s8;s1;;s14;s14;s14;s15;s15;s16;s16s19;s17;s17;s18;s18;s19;s25s26;s25;s26;s27;s21;s31;s31;s31;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;s44;s44;s44;s5;s48;s48;s49;s49;s50;s50;s51s53;s51;s53;s55;s14s17;s59;s60;s61;s62;s62;s59s64;s61;s64;s67;s67;s67;s66;s66;s66;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-02-20 VOLGA IP1'-2a'-TS ES64L-G16RevC.01 UB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/GenECP Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/GenECP Freq 1/10=4,29=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=2,38=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=4,30=1/3 99//99 IP1'-2a'-TS Redundant internal coordinates found in file. (old form). 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