Gaussian 16 GINC-C4-89 VKOJASOY Volga A prime dias TSS conf 1 ES64L-G16RevA.03 RB3LYP 6-31G(d) FOpt # opt=(calcfc,noeigen) freq=noraman b3lyp/6-31g(d) scrf=(iefpcm,solvent=dichloromethane) int=ultrafine scf=(xqc,maxcycle=500) g16 /share/apps/g16/l1.exe "/scratch/Gau-19403.inp" -scrdir="/scratch/" -89.13822 -19.17230 -19.17026 -19.16926 -19.16758 -19.16719 -14.40836 -10.27428 -10.24613 -10.24190 -10.23837 -10.23743 -10.23553 -10.23057 -10.22664 -10.22104 -10.21950 -10.21930 -10.20738 -10.20714 -10.20027 -10.19866 -10.19845 -10.19727 -10.19509 -10.19403 -10.19117 -10.19112 -10.19051 -10.19048 -10.19004 -10.18957 -10.18733 -8.16288 -6.12834 -6.12708 -6.12552 -1.13549 -1.08512 -1.04878 -1.02661 -1.02163 -0.99236 -0.88334 -0.85496 -0.85367 -0.81754 -0.80082 -0.78020 -0.76834 -0.75599 -0.75321 -0.74338 -0.73661 -0.72665 -0.70550 -0.68893 -0.66789 -0.65023 -0.63224 -0.63023 -0.60921 -0.60596 -0.59063 -0.58623 -0.57597 -0.56258 -0.55596 -0.52797 -0.52291 -0.51724 -0.51007 -0.49984 -0.48800 -0.48557 -0.48150 -0.48027 -0.47459 -0.47077 -0.46357 -0.45986 -0.45835 -0.45475 -0.45231 -0.44368 -0.43895 -0.43102 -0.43035 -0.42834 -0.42306 -0.42179 -0.41614 -0.40870 -0.39908 -0.39637 -0.38302 -0.38003 -0.37689 -0.37547 -0.36376 -0.36034 -0.35955 -0.35800 -0.35045 -0.34764 -0.34379 -0.34112 -0.34068 -0.33856 -0.32693 -0.32347 -0.30626 -0.29886 -0.29164 -0.28704 -0.27276 -0.26749 -0.25124 -0.24616 -0.23957 -0.22322 -0.20500 -0.04945 -0.02274 -0.02261 -0.00774 -0.00100 0.00304 0.03243 0.04100 0.05131 0.06631 0.07798 0.08760 0.09753 0.10100 0.10169 0.11100 0.11924 0.12210 0.12566 0.12960 0.13619 0.13656 0.13766 0.14231 0.14817 0.14988 0.15215 0.15755 0.15945 0.16572 0.16876 0.17256 0.17598 0.18140 0.18311 0.18507 0.18631 0.18893 0.19546 0.19996 0.20076 0.20748 0.21085 0.21599 0.22328 0.23757 0.23940 0.25409 0.26320 0.26866 0.27400 0.29163 0.29894 0.30490 0.30753 0.30923 0.31790 0.32756 0.33230 0.33545 0.33853 0.34275 0.35068 0.35501 0.37815 0.39847 0.40544 0.41265 0.42608 0.45548 0.46368 0.47369 0.47882 0.49064 0.49502 0.50543 0.50596 0.51043 0.51698 0.52101 0.52544 0.52887 0.53306 0.53816 0.54014 0.54353 0.54477 0.55159 0.55668 0.56124 0.56288 0.56851 0.57083 0.57108 0.57382 0.57579 0.57990 0.58455 0.58769 0.59129 0.59167 0.59515 0.59811 0.60761 0.60922 0.61092 0.61295 0.61451 0.61543 0.61667 0.62238 0.62796 0.62966 0.63298 0.64062 0.66013 0.66318 0.66958 0.67430 0.67456 0.69222 0.69960 0.70137 0.71046 0.71789 0.72461 0.73152 0.73485 0.74074 0.75627 0.75780 0.76064 0.76277 0.77576 0.77820 0.79333 0.79739 0.79953 0.81048 0.82045 0.82509 0.83368 0.83558 0.83879 0.84135 0.84293 0.84515 0.84838 0.85279 0.85599 0.86493 0.86763 0.87258 0.87642 0.88686 0.88907 0.89158 0.89695 0.90231 0.90786 0.91461 0.92235 0.92641 0.93029 0.93183 0.93692 0.94218 0.94392 0.94698 0.95306 0.95826 0.96076 0.96997 0.97572 0.97769 0.99362 1.00537 1.01187 1.01515 1.02448 1.03243 1.03617 1.05314 1.06060 1.06751 1.07061 1.08222 1.08934 1.10642 1.11144 1.11396 1.12662 1.14299 1.14985 1.15423 1.15569 1.16281 1.16852 1.16982 1.17721 1.18338 1.19231 1.19498 1.20801 1.22246 1.23167 1.23967 1.24480 1.26442 1.26600 1.27099 1.28272 1.28863 1.30241 1.31020 1.31371 1.34020 1.34709 1.35747 1.37461 1.38436 1.39477 1.40215 1.40887 1.41808 1.42753 1.42972 1.43609 1.43834 1.44078 1.45010 1.45350 1.45994 1.46666 1.47284 1.48208 1.48398 1.49020 1.49325 1.49417 1.49911 1.50932 1.51327 1.53988 1.56540 1.56862 1.57895 1.60109 1.62061 1.63656 1.64698 1.65907 1.68395 1.71216 1.73067 1.73759 1.75167 1.76378 1.76746 1.77517 1.78821 1.78913 1.79275 1.80976 1.81364 1.81699 1.81944 1.83200 1.83241 1.83927 1.84948 1.86724 1.86893 1.87272 1.88218 1.89563 1.89899 1.90365 1.91318 1.91775 1.92176 1.92495 1.92934 1.93764 1.94463 1.95076 1.96071 1.97610 1.97727 1.97915 1.98703 1.99840 2.01335 2.02169 2.02476 2.04533 2.04868 2.05274 2.06089 2.06555 2.07737 2.08586 2.08795 2.09482 2.10167 2.11047 2.11443 2.12120 2.13155 2.13744 2.13989 2.14650 2.15098 2.15441 2.15998 2.16587 2.16939 2.18860 2.20396 2.21028 2.22643 2.24134 2.24294 2.24658 2.25377 2.26022 2.26749 2.27373 2.28418 2.29523 2.30544 2.30959 2.31054 2.31124 2.33737 2.34153 2.34662 2.35514 2.37191 2.39122 2.39597 2.40221 2.41369 2.45452 2.48437 2.48954 2.50395 2.53963 2.56137 2.56836 2.56983 2.58907 2.59511 2.60361 2.61349 2.63085 2.65147 2.65379 2.66235 2.67266 2.67410 2.68430 2.68886 2.71814 2.72093 2.72723 2.73691 2.74429 2.74801 2.75361 2.76327 2.77281 2.78110 2.79968 2.80586 2.83371 2.83924 2.84423 2.85345 2.86706 2.89462 2.93102 2.94617 2.99195 3.01769 3.04685 3.06768 3.07523 3.10045 3.22496 3.23579 3.36315 3.40872 3.43469 3.77530 3.87009 4.01928 4.03217 4.04387 4.07703 4.08877 4.08904 4.10167 4.10534 4.11520 4.13145 4.14067 4.15003 4.16382 4.19812 4.23383 4.26340 4.27140 4.28304 4.31206 4.32234 4.33375 4.37522 4.40202 4.40378 4.41330 4.42326 4.54252 4.58376 4.67703 4.69815 4.79075 1-A. Mulliken charges: 1 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 H C C C C C C H H N S O O C H C C H H C C C C C C H H H H C H H H C H O C H H H C H H C C C C C C H H H H H C O O H 0.151199 -0.218375 -0.165090 0.075187 -0.146783 -0.165793 0.288299 0.143838 0.146952 -0.680521 1.250150 -0.555812 -0.553128 -0.013934 0.205087 0.061685 -0.142672 0.169892 0.170241 -0.148392 0.176954 -0.141229 -0.141801 -0.179601 -0.182793 0.185984 0.184683 0.160509 0.160446 -0.533312 0.183563 0.173005 0.175228 0.036646 0.148463 -0.469161 -0.212248 0.154096 0.170193 0.158615 -0.113194 0.157843 0.163950 0.131234 -0.140233 -0.195262 -0.177642 -0.145743 -0.142313 0.140947 0.152852 0.144430 0.143890 0.143513 0.507978 -0.514561 -0.511434 0.173474 -0.00000 -4.4302 -2.1488 -5.2249 7.1794 -161.2888 -175.5063 -200.6684 5.5200 18.6601 11.6538 17.8657 3.6482 -21.5139 5.5200 18.6601 11.6538 -230.8980 7.3240 -21.7285 -20.7176 -114.6987 -39.8414 68.3303 14.8271 -19.2425 2.5031 -19385.1629 -4597.5132 -2301.4954 18.3390 645.0827 81.7752 88.6512 130.4882 62.9544 -3836.5295 -3888.5732 -1134.0679 227.5374 127.5016 54.7030 PT34453.200S 2020-12-27T16:20:02.000+01:00 0.000 0.000 0.000 0.000 0.000 0.000 457.766 -85.227 517.624 29.684 21.416 437.032 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 10 11 12 13 14 16 17 20 21 22 23 24 25 30 34 36 37 41 44 45 46 47 48 49 55 56 57 C C C C C C N S O O C C C C C C C C C C C O C C C C C C C C C O O -0.067176 0.008383 0.075187 -0.002945 -0.018841 0.288299 -0.680521 1.250150 -0.555812 -0.553128 0.191153 0.061685 0.197461 -0.148392 0.176954 0.044755 0.042882 -0.019092 -0.022347 -0.001516 0.185109 -0.469161 0.270655 0.208600 0.131234 0.003281 -0.054315 -0.024790 -0.001313 0.001577 0.507978 -0.514561 -0.511434 -0.00000 -89.13822 -19.17230 -19.17026 -19.16925 -19.16758 -19.16719 -14.40836 -10.27428 -10.24613 -10.24190 -10.23838 -10.23743 -10.23553 -10.23057 -10.22664 -10.22104 -10.21950 -10.21931 -10.20738 -10.20715 -10.20027 -10.19866 -10.19845 -10.19727 -10.19509 -10.19403 -10.19117 -10.19112 -10.19051 -10.19048 -10.19004 -10.18958 -10.18733 -8.16288 -6.12834 -6.12707 -6.12552 -1.13549 -1.08512 -1.04878 -1.02660 -1.02163 -0.99236 -0.88334 -0.85496 -0.85367 -0.81753 -0.80082 -0.78020 -0.76834 -0.75599 -0.75321 -0.74338 -0.73661 -0.72665 -0.70550 -0.68893 -0.66789 -0.65023 -0.63224 -0.63023 -0.60921 -0.60596 -0.59062 -0.58623 -0.57597 -0.56258 -0.55596 -0.52797 -0.52291 -0.51724 -0.51007 -0.49984 -0.48800 -0.48556 -0.48151 -0.48027 -0.47459 -0.47077 -0.46357 -0.45986 -0.45835 -0.45476 -0.45231 -0.44368 -0.43895 -0.43102 -0.43035 -0.42834 -0.42306 -0.42179 -0.41614 -0.40870 -0.39909 -0.39638 -0.38302 -0.38003 -0.37689 -0.37547 -0.36376 -0.36034 -0.35956 -0.35799 -0.35045 -0.34763 -0.34379 -0.34112 -0.34068 -0.33856 -0.32693 -0.32347 -0.30628 -0.29886 -0.29164 -0.28704 -0.27276 -0.26750 -0.25125 -0.24617 -0.23957 -0.22322 -0.20499 -0.04945 -0.02274 -0.02261 -0.00775 -0.00101 0.00304 0.03243 0.04100 0.05131 0.06631 0.07797 0.08760 0.09753 0.10101 0.10168 0.11100 0.11924 0.12209 0.12566 0.12960 0.13619 0.13656 0.13766 0.14232 0.14817 0.14988 0.15214 0.15755 0.15945 0.16573 0.16876 0.17255 0.17597 0.18139 0.18310 0.18506 0.18631 0.18892 0.19547 0.19996 0.20076 0.20747 0.21084 0.21599 0.22328 0.23757 0.23941 0.25408 0.26320 0.26866 0.27401 0.29164 0.29895 0.30489 0.30753 0.30923 0.31789 0.32756 0.33231 0.33544 0.33853 0.34275 0.35068 0.35501 0.37815 0.39846 0.40544 0.41265 0.42608 0.45548 0.46367 0.47370 0.47883 0.49063 0.49502 0.50543 0.50596 0.51043 0.51698 0.52101 0.52544 0.52886 0.53306 0.53816 0.54014 0.54353 0.54476 0.55161 0.55667 0.56124 0.56288 0.56851 0.57083 0.57108 0.57382 0.57579 0.57990 0.58456 0.58768 0.59129 0.59167 0.59514 0.59811 0.60761 0.60921 0.61092 0.61295 0.61451 0.61543 0.61666 0.62238 0.62796 0.62965 0.63296 0.64061 0.66011 0.66318 0.66959 0.67430 0.67456 0.69222 0.69960 0.70136 0.71047 0.71788 0.72462 0.73149 0.73485 0.74074 0.75627 0.75780 0.76064 0.76275 0.77580 0.77818 0.79332 0.79740 0.79953 0.81051 0.82045 0.82509 0.83367 0.83558 0.83879 0.84135 0.84293 0.84513 0.84837 0.85279 0.85599 0.86492 0.86763 0.87258 0.87641 0.88688 0.88908 0.89159 0.89696 0.90230 0.90786 0.91460 0.92235 0.92641 0.93029 0.93181 0.93691 0.94217 0.94391 0.94697 0.95305 0.95825 0.96078 0.96997 0.97572 0.97771 0.99362 1.00536 1.01186 1.01514 1.02448 1.03243 1.03615 1.05312 1.06056 1.06751 1.07060 1.08221 1.08933 1.10642 1.11143 1.11397 1.12664 1.14300 1.14985 1.15423 1.15569 1.16280 1.16853 1.16982 1.17722 1.18337 1.19228 1.19499 1.20799 1.22245 1.23168 1.23967 1.24480 1.26439 1.26598 1.27097 1.28270 1.28862 1.30245 1.31019 1.31369 1.34018 1.34707 1.35748 1.37462 1.38437 1.39473 1.40217 1.40885 1.41807 1.42753 1.42972 1.43613 1.43835 1.44077 1.45010 1.45350 1.45994 1.46666 1.47284 1.48207 1.48399 1.49020 1.49324 1.49417 1.49911 1.50929 1.51327 1.53989 1.56540 1.56862 1.57892 1.60114 1.62062 1.63655 1.64702 1.65907 1.68394 1.71216 1.73063 1.73759 1.75167 1.76377 1.76746 1.77515 1.78821 1.78914 1.79276 1.80975 1.81365 1.81698 1.81943 1.83200 1.83240 1.83927 1.84949 1.86725 1.86891 1.87273 1.88219 1.89564 1.89898 1.90364 1.91319 1.91775 1.92174 1.92494 1.92934 1.93765 1.94463 1.95074 1.96070 1.97611 1.97726 1.97913 1.98702 1.99839 2.01334 2.02171 2.02476 2.04534 2.04869 2.05273 2.06088 2.06552 2.07735 2.08586 2.08795 2.09483 2.10165 2.11047 2.11442 2.12119 2.13157 2.13743 2.13988 2.14649 2.15098 2.15440 2.15998 2.16586 2.16940 2.18861 2.20396 2.21027 2.22643 2.24133 2.24294 2.24659 2.25377 2.26021 2.26746 2.27372 2.28417 2.29523 2.30542 2.30958 2.31054 2.31124 2.33738 2.34153 2.34661 2.35513 2.37187 2.39121 2.39598 2.40221 2.41368 2.45451 2.48439 2.48953 2.50395 2.53960 2.56138 2.56836 2.56983 2.58908 2.59510 2.60361 2.61352 2.63085 2.65147 2.65378 2.66233 2.67265 2.67409 2.68430 2.68885 2.71813 2.72092 2.72723 2.73691 2.74429 2.74802 2.75361 2.76327 2.77282 2.78109 2.79967 2.80586 2.83370 2.83924 2.84422 2.85345 2.86706 2.89460 2.93100 2.94617 2.99196 3.01770 3.04684 3.06768 3.07522 3.10048 3.22497 3.23579 3.36314 3.40872 3.43468 3.77531 3.87010 4.01929 4.03217 4.04388 4.07702 4.08876 4.08903 4.10166 4.10534 4.11520 4.13145 4.14066 4.15001 4.16379 4.19808 4.23383 4.26340 4.27141 4.28303 4.31206 4.32233 4.33374 4.37520 4.40202 4.40379 4.41332 4.42325 4.54251 4.58373 4.67704 4.69815 4.79074 1-A. Mulliken charges: 1 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 H C C C C C C H H N S O O C H C C H H C C C C C C H H H H C H H H C H O C H H H C H H C C C C C C H H H H H C O O H 0.151201 -0.218377 -0.165103 0.075175 -0.146782 -0.165791 0.288287 0.143838 0.146952 -0.680495 1.250131 -0.555812 -0.553133 -0.013950 0.205080 0.061721 -0.142689 0.169900 0.170244 -0.148389 0.176952 -0.141224 -0.141802 -0.179605 -0.182786 0.185978 0.184689 0.160509 0.160448 -0.533309 0.183565 0.173009 0.175223 0.036673 0.148469 -0.469171 -0.212247 0.154098 0.170194 0.158611 -0.113187 0.157847 0.163947 0.131227 -0.140233 -0.195260 -0.177636 -0.145740 -0.142312 0.140949 0.152844 0.144433 0.143891 0.143515 0.507942 -0.514557 -0.511437 0.173483 -0.00000 -4.4276 -2.1520 -5.2259 7.1794 -161.3033 -175.4856 -200.6820 5.5347 18.6763 11.6417 17.8537 3.6714 -21.5251 5.5347 18.6763 11.6417 -230.7346 7.2807 -21.7501 -20.7156 -114.6960 -39.9114 68.3386 14.8304 -19.2216 2.5531 -19387.8590 -4598.1848 -2301.5144 18.4995 645.9700 82.1342 88.6333 130.4943 62.9258 -3836.6189 -3889.1201 -1134.1950 227.4242 127.5501 54.7540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1834.7723702 2.939E-9 7.213E-7 13.2746664,2.724092,-15.9987585,4.1107248,13.8859293,8.6608859 C01 [X(C26H25N1O5S1)] -1.7420148 -0.8460226 -2.0562244 438.34689999999966 AuxInfo=1/0/N:30,37,45,48,49,5,6,47,46,2,3,24,25,23,22,14,41,17,34,21,44,16,20,4,7,55,10,12,13,36,57,56,11/E:(4,5)(8,9)(12,13)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:58HC3C3C3C3C3C3HHNSO1O1C3HC3CHHC3C3C3C3C3C3HHHHCHHHC3HOCHHHCHHC3C3C3C3C3C3HHHHHC3OOH/rB:s1;;s2;s2;s3s5;s3s4;s5;s6;s7;s10;s11;s11;s10;s14;s4s14;s16;s17;s17;s11;;s20;s20;s21s23;s21s22;s22;s23;s24;s25;s21;s30;s30;s30;;s34;s34;s36;s37;s37;s37;;s41;s41;s41;;s44;s44;s45s47;s45s46;s46;s47;s48;s49;s45;s34;s17s55;s41s55;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C4-89 VKOJASOY Volga A prime dias TSS conf 1 ES64L-G16RevA.03 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 1/10=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=2,7=500,8=3,13=1,38=6,98=1/2,8 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 Volga A prime dias TSS conf 1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/Gau-19408.chk" PT29480.600S 2020-12-27T17:52:45.000+01:00 398.245 -51.350 416.684 29.562 18.240 333.528 457.750 -85.201 517.687 29.772 21.345 436.992 -89.13822 -19.17230 -19.17026 -19.16925 -19.16758 -19.16719 -14.40836 -10.27428 -10.24613 -10.24190 -10.23838 -10.23743 -10.23553 -10.23057 -10.22664 -10.22104 -10.21950 -10.21931 -10.20738 -10.20715 -10.20027 -10.19866 -10.19845 -10.19727 -10.19509 -10.19403 -10.19117 -10.19112 -10.19051 -10.19048 -10.19004 -10.18958 -10.18733 -8.16288 -6.12834 -6.12707 -6.12552 -1.13549 -1.08512 -1.04878 -1.02660 -1.02163 -0.99236 -0.88334 -0.85496 -0.85367 -0.81753 -0.80082 -0.78020 -0.76834 -0.75599 -0.75321 -0.74338 -0.73661 -0.72665 -0.70550 -0.68893 -0.66789 -0.65023 -0.63224 -0.63023 -0.60921 -0.60596 -0.59062 -0.58623 -0.57597 -0.56258 -0.55596 -0.52797 -0.52291 -0.51724 -0.51007 -0.49984 -0.48800 -0.48556 -0.48151 -0.48027 -0.47459 -0.47077 -0.46357 -0.45986 -0.45835 -0.45476 -0.45231 -0.44368 -0.43895 -0.43102 -0.43035 -0.42834 -0.42306 -0.42179 -0.41614 -0.40870 -0.39909 -0.39638 -0.38302 -0.38003 -0.37689 -0.37547 -0.36376 -0.36034 -0.35956 -0.35799 -0.35045 -0.34763 -0.34379 -0.34112 -0.34068 -0.33856 -0.32693 -0.32347 -0.30628 -0.29886 -0.29164 -0.28704 -0.27276 -0.26750 -0.25125 -0.24617 -0.23957 -0.22322 -0.20499 -0.04945 -0.02274 -0.02261 -0.00775 -0.00101 0.00304 0.03243 0.04100 0.05131 0.06631 0.07797 0.08760 0.09753 0.10101 0.10168 0.11100 0.11924 0.12209 0.12566 0.12960 0.13619 0.13656 0.13766 0.14232 0.14817 0.14988 0.15214 0.15755 0.15945 0.16573 0.16876 0.17255 0.17597 0.18139 0.18310 0.18506 0.18631 0.18892 0.19547 0.19996 0.20076 0.20747 0.21084 0.21599 0.22328 0.23757 0.23941 0.25408 0.26320 0.26866 0.27401 0.29164 0.29895 0.30489 0.30753 0.30923 0.31789 0.32756 0.33231 0.33544 0.33853 0.34275 0.35068 0.35501 0.37815 0.39846 0.40544 0.41265 0.42608 0.45548 0.46367 0.47370 0.47883 0.49063 0.49502 0.50543 0.50596 0.51043 0.51698 0.52101 0.52544 0.52886 0.53306 0.53816 0.54014 0.54353 0.54476 0.55161 0.55667 0.56124 0.56288 0.56851 0.57083 0.57108 0.57382 0.57579 0.57990 0.58456 0.58768 0.59129 0.59167 0.59514 0.59811 0.60761 0.60921 0.61092 0.61295 0.61451 0.61543 0.61666 0.62238 0.62796 0.62965 0.63296 0.64061 0.66011 0.66318 0.66959 0.67430 0.67456 0.69222 0.69960 0.70137 0.71047 0.71788 0.72462 0.73149 0.73485 0.74074 0.75627 0.75780 0.76064 0.76275 0.77580 0.77818 0.79332 0.79740 0.79953 0.81051 0.82045 0.82509 0.83367 0.83558 0.83879 0.84135 0.84293 0.84513 0.84837 0.85279 0.85599 0.86492 0.86763 0.87258 0.87641 0.88688 0.88908 0.89159 0.89696 0.90230 0.90786 0.91460 0.92235 0.92641 0.93029 0.93181 0.93691 0.94217 0.94391 0.94697 0.95305 0.95825 0.96078 0.96997 0.97572 0.97771 0.99362 1.00536 1.01186 1.01514 1.02448 1.03243 1.03615 1.05312 1.06056 1.06751 1.07060 1.08221 1.08933 1.10642 1.11143 1.11397 1.12664 1.14300 1.14985 1.15423 1.15569 1.16280 1.16853 1.16982 1.17722 1.18337 1.19228 1.19499 1.20799 1.22245 1.23168 1.23967 1.24480 1.26439 1.26598 1.27097 1.28270 1.28862 1.30245 1.31019 1.31369 1.34018 1.34707 1.35748 1.37462 1.38437 1.39473 1.40217 1.40885 1.41807 1.42753 1.42972 1.43613 1.43835 1.44077 1.45010 1.45350 1.45994 1.46666 1.47284 1.48207 1.48399 1.49020 1.49324 1.49417 1.49911 1.50929 1.51327 1.53989 1.56540 1.56862 1.57892 1.60114 1.62062 1.63655 1.64702 1.65907 1.68394 1.71216 1.73063 1.73759 1.75167 1.76377 1.76746 1.77515 1.78821 1.78914 1.79276 1.80975 1.81365 1.81698 1.81943 1.83200 1.83240 1.83927 1.84949 1.86725 1.86891 1.87273 1.88219 1.89564 1.89898 1.90364 1.91319 1.91775 1.92174 1.92494 1.92934 1.93765 1.94463 1.95074 1.96070 1.97611 1.97726 1.97913 1.98702 1.99839 2.01334 2.02171 2.02476 2.04534 2.04869 2.05273 2.06088 2.06552 2.07735 2.08586 2.08795 2.09483 2.10165 2.11047 2.11442 2.12119 2.13157 2.13743 2.13988 2.14649 2.15098 2.15440 2.15998 2.16586 2.16940 2.18861 2.20396 2.21027 2.22643 2.24133 2.24294 2.24659 2.25377 2.26021 2.26746 2.27372 2.28417 2.29523 2.30542 2.30958 2.31054 2.31124 2.33738 2.34153 2.34661 2.35513 2.37187 2.39121 2.39598 2.40221 2.41368 2.45451 2.48439 2.48953 2.50395 2.53960 2.56138 2.56836 2.56983 2.58908 2.59510 2.60361 2.61352 2.63085 2.65147 2.65378 2.66233 2.67265 2.67409 2.68430 2.68885 2.71813 2.72092 2.72723 2.73691 2.74429 2.74802 2.75361 2.76327 2.77282 2.78109 2.79967 2.80586 2.83370 2.83924 2.84422 2.85345 2.86706 2.89460 2.93100 2.94617 2.99196 3.01770 3.04684 3.06768 3.07522 3.10048 3.22497 3.23579 3.36314 3.40872 3.43468 3.77531 3.87010 4.01929 4.03217 4.04388 4.07702 4.08876 4.08903 4.10166 4.10534 4.11520 4.13145 4.14066 4.15001 4.16379 4.19808 4.23383 4.26340 4.27141 4.28303 4.31206 4.32233 4.33374 4.37520 4.40202 4.40379 4.41332 4.42325 4.54251 4.58373 4.67704 4.69815 4.79074 1-A. Mulliken charges: 1 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 H C C C C C C H H N S O O C H C C H H C C C C C C H H H H C H H H C H O C H H H C H H C C C C C C H H H H H C O O H 0.151201 -0.218377 -0.165103 0.075175 -0.146782 -0.165791 0.288287 0.143838 0.146952 -0.680494 1.250132 -0.555813 -0.553134 -0.013949 0.205080 0.061720 -0.142689 0.169900 0.170244 -0.148388 0.176952 -0.141224 -0.141801 -0.179606 -0.182786 0.185978 0.184689 0.160509 0.160448 -0.533309 0.183565 0.173009 0.175223 0.036674 0.148469 -0.469171 -0.212247 0.154098 0.170194 0.158611 -0.113187 0.157847 0.163947 0.131227 -0.140233 -0.195260 -0.177636 -0.145739 -0.142313 0.140949 0.152844 0.144433 0.143892 0.143515 0.507941 -0.514557 -0.511437 0.173483 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 10 11 12 13 14 16 17 20 21 22 23 24 25 30 34 36 37 41 44 45 46 47 48 49 55 56 57 C C C C C C N S O O C C C C C C C C C C C O C C C C C C C C C O O -0.067176 0.008380 0.075175 -0.002944 -0.018839 0.288287 -0.680494 1.250132 -0.555813 -0.553134 0.191131 0.061720 0.197455 -0.148388 0.176952 0.044754 0.042887 -0.019097 -0.022338 -0.001512 0.185143 -0.469171 0.270656 0.208607 0.131227 0.003282 -0.054310 -0.024792 -0.001307 0.001579 0.507941 -0.514557 -0.511437 -0.00000 -4.4276 -2.1520 -5.2258 7.1794 -161.3033 -175.4857 -200.6821 5.5347 18.6763 11.6417 17.8537 3.6713 -21.5251 5.5347 18.6763 11.6417 -230.7345 7.2807 -21.7501 -20.7155 -114.6959 -39.9114 68.3387 14.8303 -19.2216 2.5531 -19387.8594 -4598.1851 -2301.5145 18.4998 645.9701 82.1343 88.6334 130.4944 62.9258 -3836.6193 -3889.1203 -1134.1951 227.4241 127.5500 54.7540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1834.7723702 1.97E-9 7.213E-7 0.4615094 0.4922003 13.2746724,2.724088,-15.9987604,4.1107356,13.8859322,8.6608934 C01 [X(C26H25N1O5S1)] -1.7420146 -0.8460234 -2.0562206 0.0227512 -0.0073728 0.1246053 0.0040799 0.0955334 0.0063535 0.1270618 0.0336136 0.0143643 0.0481913 -0.0240669 -0.13963 -0.1052926 -0.0357509 -0.0317501 -0.0857965 -0.061111 0.0075848 0.0051318 -0.034745 -0.076183 -0.1287186 -0.1053769 0.0014533 -0.0534316 0.0026106 -0.0416667 -0.0629275 -0.3002519 0.2607131 -0.0332347 0.2123576 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