Gaussian 16 GINC-COMET-06-25 VOLGA Molecule Name ES64L-G16RevC.01 RB3LYP 6-31G(d) FTS # opt=(calcfc,tight,ts,modredundant,noeigen) freq=noraman b3lyp/6-31g(d) scrf=(iefpcm,solvent=benzene) geom=connectivity int=ultrafine g16 Output=Bp-TS-b.log PT312326.400S 2020-11-19T14:02:24.000+01:00 0.000 0.000 0.000 0.000 0.000 0.000 597.455 -85.514 590.478 -20.980 34.029 404.966 0 1-A -1834.728673 3.653E-9 8.896E-7 15.6430668,6.0030627,-21.6461295,-10.5531133,2.3105375,0.0762922 C01 [X(C26H25N1O5S1)] 2.0221752 0.9745271 1.97847 438.3468999999997 AuxInfo=1/0/N:27,31,5,6,2,3,21,22,20,19,11,18,10,17,4,7,13,15,16,14;37,48,51,52,50,49,44,34,47,41,42,36,43/E:(7,8)(9,10)(18,19);(3,4)(5,6)/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/rA:58HC3C3C3C3C3C3HHC3C3HNSO1O1C3C3C3C3C3C3HHHHCHHHC3HHC3HOCHHHC3O1OCHHC3C3C3C3C3C3HHHHHH/rB:s1;;s2;s2;s3s5;s3s4;s5;s6;s4;s10;s11;s7s11;s13;s14;s14;s14;;s17;s17;s18s20;s18s19;s19;s20;s21;s22;s18;s27;s27;s27;s10;s31;s31;;s34;s34;s36;s37;s37;s37;s34;s41;s41;s43;s44;s44;s44;;s47;s47;s48s50;s48s49;s49;s50;s51;s52;s48;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-06-25 VOLGA Molecule Name ES64L-G16RevC.01 RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d)Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=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 1/5=1,7=10,10=4,11=1,30=1/3 99//99 Molecule Name Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Bp-TS-b.chk" PT20918.600S 2020-11-19T14:24:26.000+01:00 462.251 -60.859 396.306 -15.241 26.928 270.243 593.820 -83.396 587.085 -18.638 30.799 405.841 0 1-A -1834.728673 4.163E-9 8.912E-7 0.4582318 0.488786 -1834.2398871 -1834.2389429 -1834.3371302 15.6430793,6.0030783,-21.6461575,-10.5531631,2.3105382,0.0762948 C01 [X(C26H25N1O5S1)] 2.0221694 0.9745261 1.9784688 0.0575915 0.0711116 0.0703367 0.0677215 -0.0028637 -0.0816973 0.0533417 -0.039137 0.0347974 -0.0593966 -0.0653404 -0.110584 0.0014509 0.0543959 0.0672904 -0.1137141 -0.0077076 0.0221642 -0.0637566 -0.0639439 -0.0291571 -0.1483483 -0.0410108 0.1172524 -0.0915672 0.0727762 -0.1551255 0.001881 -0.1079809 0.254169 -0.1652617 0.1307915 -0.378188 0.2964963 0.0017799 -0.0579206 -0.1031908 0.0409808 -0.0713172 -0.0302516 -0.1524248 -0.0451338 -0.0360625 -0.0623013 0.0615825 -0.1126178 -0.0744459 -0.0566938 0.0224925 0.0715684 -0.0191421 -0.0503774 0.0235654 0.0190129 -0.0490887 0.2019801 -0.2678327 0.3892033 -0.0394969 -0.3164124 -0.1279333 -0.3255171 0.9863659 0.0958735 -0.002087 0.0749951 0.0159408 0.0612116 0.0563252 0.0532821 0.0600266 -0.1088032 0.0957348 0.0520096 -0.0046512 0.0551337 -0.076356 0.08836 -0.0004148 0.068597 0.0368282 -0.8778655 0.2339608 -0.2905234 0.4390982 -0.0586705 0.2352706 0.5421784 -0.2984292 0.1306398 1.037741 -0.4013036 0.1740046 -1.1367585 0.8951666 -0.0081648 -0.3946548 0.1107342 -0.0353843 0.0184764 0.007386 0.0184402 -0.0235698 0.0731845 0.0172638 -0.0463445 0.0472614 0.0705458 -1.7103403 0.3774636 0.3858013 1.3977747 -1.0947664 0.2315833 0.6755347 0.0130937 -1.4091201 3.933697 -0.3113734 -0.3137189 -0.6649967 1.8911177 0.357042 -0.9447147 0.3548712 2.5346404 -1.2070143 -0.1299422 -0.0488637 -0.0537467 -0.972504 -0.2878521 0.1014575 -0.1354093 -0.7164541 -1.0497923 0.0855793 0.0620436 0.1524121 -0.6912603 0.3248283 0.0996834 0.1307567 -1.0719082 -0.5352017 0.0232906 -0.0822315 0.0635797 -0.1793348 -0.0519812 -0.0075092 -0.0291469 -0.3200195 0.4837284 -0.0316032 0.1820778 0.0100104 0.0123389 -0.0095923 0.2753713 -0.0198114 0.1174983 -0.0248902 -0.1078788 0.0492925 0.2136292 0.0071125 0.0151934 0.024803 -0.053674 -0.0366274 -0.0142195 0.1390387 0.0662944 -0.2698955 0.0213298 -0.0191656 0.0457709 0.0460165 -0.0331467 -0.3035958 -0.1362136 -0.044765 -0.1839417 0.1038151 -0.0574335 -0.0795782 -0.0587778 -0.1267928 -0.2141341 0.1847588 -0.033569 0.2138273 0.0440878 0.0615428 -0.0549791 0.0703396 -0.1308305 0.1044362 0.0665918 -0.0384887 0.069086 0.0000545 0.0132673 -0.0164199 0.0247709 0.1074272 0.1040894 -0.067249 -0.0216914 -0.0694872 0.0540447 -0.0000858 -0.0078722 -0.0133259 0.1132561 0.0028263 0.0816835 -0.0246346 0.0804257 -0.0548227 0.0231329 -0.0477538 0.035284 0.106434 -0.0139768 -0.0762867 -0.0284028 -0.0901265 -0.029412 -0.0207276 -0.0459577 -0.0236077 0.1039916 0.0331832 -0.0024562 -0.0364065 -0.065446 0.1271313 -0.0177281 -0.1825325 0.0124286 0.0265425 -0.0199066 0.0249112 -0.0214371 0.112625 -0.0976241 -0.0201972 0.0158036 -0.0431316 0.0731186 -0.0593913 0.0192423 -0.0191414 0.0241394 0.0812994 -0.0301373 -0.0580178 -0.0239973 -0.1115161 -0.0833496 -0.0355879 0.0010391 -0.0814061 -0.0204984 0.0663155 0.0554273 0.0660463 0.0460001 0.6457424 -0.2050993 0.3754399 -0.3299711 -0.0273302 -0.1747482 -0.0058349 -0.0177278 0.0887183 0.092346 0.0082934 0.0422935 0.0063325 0.0516773 0.0001077 0.0840266 -0.0325737 -0.02627 0.0044022 0.0215624 -0.0197643 -0.0302941 0.0034258 0.0153576 -0.0198214 0.0754295 -0.0297283 2.1294366 -0.9477418 0.1905932 -0.6883091 -0.0531424 -0.5781035 -0.8117739 0.1571176 -0.1705591 -0.0152818 0.0524916 0.0522129 -0.0528392 -0.0336509 0.0725132 -0.0127838 0.0937131 0.0903672 -2.6352472 1.296565 -0.2473669 0.5236367 -0.878901 0.0635622 0.7058293 -0.3292041 -0.2209125 0.7876393 -0.3964091 0.0409037 -0.9648396 1.1574477 -0.045182 -0.1190107 0.1440713 0.4145148 -0.1796968 0.0527262 0.03883 0.0045298 0.0213466 0.0187176 0.0755915 -0.0191959 0.0696363 0.035534 -0.0189543 0.0357054 0.1701046 -0.1522219 0.0790414 -0.0441424 0.1505942 -0.1171271 0.0075775 -0.0870379 -0.1178598 0.177191 -0.117756 -0.0270972 0.0028855 -0.1149079 -0.0852109 -0.0271318 0.4619632 -0.5788699 1.5847018 1.4559704 0.5994523 -0.3877265 -0.5771038 0.1505757 -0.1083507 -0.01952 0.4414954 -0.2178437 -0.6580949 -0.1213632 0.2870001 0.0435798 -0.5801393 -0.5872488 -0.2891112 -0.0164219 -0.8898509 -1.859921 -0.4229372 0.2581305 0.2727256 -0.1812028 0.3362444 -0.0642005 -0.0375658 0.3775157 1.1178971 0.2528611 0.18897 0.344205 0.4292723 -0.0859852 0.0452954 -0.0116478 -0.0203081 -0.0835963 -0.000086 -0.0856232 -0.0220832 0.0092587 0.030148 -0.0156393 -0.0055555 -0.1244592 -0.1273828 0.0529817 -0.0172931 -0.0432917 -0.1396896 0.0617565 0.1423375 -0.0037397 0.1491875 0.0936219 -0.0481754 -0.1202496 -0.1540663 -0.0051104 -0.0215874 0.0831808 -0.045054 0.0707314 0.0097096 -0.0483111 -0.0345113 -0.035666 -0.1079404 0.0401289 -0.0784712 -0.0577796 -0.0969316 -0.1372199 0.01028 -0.050413 -0.0058513 -0.1070624 -0.128296 -0.0940938 -0.0038837 -0.0700606 0.0186432 -0.0104628 0.0370293 0.0624917 -0.1149532 0.1638111 -0.0358462 -0.0663399 -0.0426992 -0.0244764 0.0055299 -0.0793551 -0.0011533 -0.0951389 -0.0212487 -0.0789865 -0.0169935 -0.060958 0.1376942 -0.0136209 -0.0081927 -0.0057813 -0.1055448 -0.1025739 0.0299287 0.0509389 0.0276879 0.0867516 0.0068363 0.045288 0.0083987 0.0930118 0.1144068 0.091861 0.0197214 0.0723613 -0.0172099 0.0090822 0.0119727 0.0047 0.099201 -0.1368861 0.0169103 0.0548576 0.0411383 0.0517658 -0.0069642 0.0635487 -0.0043471 0.0979035 0.0425207 0.0731808 0.0102563 0.0478137 -0.131602 0.0008427 0.0111199 0.0116582 0.1100209 -0.0176639 -0.1057114 0.0408873 -0.109171 -0.0623448 0.0397805 0.0496691 0.0489699 0.1000909 0.1079736 0.0642299 0.0403225 0.1002894 0.0412943 -0.0409236 0.0429239 -0.059075 0.0568218 461.13461|-61.2744082|396.4849043|15.6539602|-29.1928692|271.1802513 438.3468999999997 AuxInfo=1/0/N:27,31,5,6,2,3,21,22,20,19,11,18,10,17,4,7,13,15,16,14;37,48,51,52,50,49,44,34,47,41,42,36,43/E:(7,8)(9,10)(18,19);(3,4)(5,6)/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/rA:58HC3C3C3C3C3C3HHC3C3HNSO1O1C3C3C3C3C3C3HHHHCHHHC3HHC3HOCHHHC3O1OCHHC3C3C3C3C3C3HHHHHH/rB:s1;;s2;s2;s3s5;s3s4;s5;s6;s4;s10;s11;s7s11;s13;s14;s14;s14;;s17;s17;s18s20;s18s19;s19;s20;s21;s22;s18;s27;s27;s27;s10;s31;s31;;s34;s34;s36;s37;s37;s37;s34;s41;s41;s43;s44;s44;s44;;s47;s47;s48s50;s48s49;s49;s50;s51;s52;s48;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;