Gaussian 16 26-Oct-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 57 110 110 696 (5D, 7F) TZVP RB3LYP TD-FC TZVP SP # td=(nstates=30) b3lyp tzvp scrf=(smd,solvent=water) geom=checkguess=check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.24809999999997 AuxInfo=1/0/N:42,45,20,38,39,9,7,11,1,10,5,6,2,3,4,15,17,18,37,19,36;24;27;30;33;52;55/E:(1,2)(4,5);;;;;;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1;;;;;;/rA:57C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHOHHOHHOHHOHHSNCCHHCHHCHHHHHHOHHOHH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;;s24;s24;;s27;s27;;s30;s30;;s33;s33;s2s6;s10;s37;s37;s38;s38;s38;s39;s39;s39;s42;s42;s42;s45;s45;s45;;s52;s52;;s55;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/acooksy/job_25892184/Gau-1254630.inp" -scrdir="/scratch/acooksy/job_25892184/" CPU=25,26,27,28 nprocshared=4 mem=400MW chk=tC-DEA+6H2O_b3_tzvp_smd.chk # td=(nstates=30) b3lyp tzvp scrf=(smd,solvent=water) geom=check guess 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=19,7=101,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=1,108=30/1 9/41=30,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 tC-DEA + 6 H2O Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "tC-DEA+6H2O_b3_tzvp_smd.chk" Charge = 0 Multiplicity = 1 723 A 696 A 1197 723 2843.7891734104 57 1.00e+00 60 F 0.2071073 0.0883267 0.0671501 1 -1734.09414045 1 Singlet-A 2.9360 422.29 0.0195 0.000 110 111 0.70177 -1733.98624512 2 Singlet-A 3.6673 338.08 0.0015 0.000 109 111 0.15195 110 112 0.67332 3 Singlet-A 3.8998 317.93 0.1906 0.000 109 111 0.64799 110 112 -0.16180 110 113 -0.18947 4 Singlet-A 4.1654 297.65 0.3532 0.000 108 111 0.14710 109 111 0.20659 109 112 -0.18611 110 113 0.61325 5 Singlet-A 4.4560 278.24 0.1814 0.000 108 111 0.67682 110 113 -0.11802 6 Singlet-A 4.6342 267.54 0.0173 0.000 109 112 -0.16276 110 113 -0.13998 110 114 0.57326 110 115 0.27695 7 Singlet-A 4.6968 263.98 0.0766 0.000 109 112 0.63206 110 113 0.15692 110 114 0.13095 110 115 0.18425 8 Singlet-A 4.9734 249.30 0.3476 0.000 108 113 -0.11142 109 113 0.11508 110 113 -0.10696 110 114 -0.32565 110 115 0.56664 9 Singlet-A 5.1034 242.95 0.0085 0.000 107 111 -0.12702 108 112 0.15086 109 113 0.65672 110 115 -0.10582 10 Singlet-A 5.2326 236.95 0.0128 0.000 108 112 -0.11791 110 116 0.63282 110 117 -0.18536 110 118 -0.14627 11 Singlet-A 5.2988 233.99 0.0648 0.000 107 111 0.62576 108 112 0.23424 12 Singlet-A 5.3093 233.52 0.4323 0.000 107 111 -0.21210 108 112 0.60519 109 113 -0.16251 110 116 0.11475 13 Singlet-A 5.3892 230.06 0.0093 0.000 105 111 -0.18591 106 111 0.65332 14 Singlet-A 5.4096 229.19 0.0364 0.000 110 116 0.11065 110 117 0.59916 110 118 -0.30518 15 Singlet-A 5.5961 221.56 0.0129 0.000 109 114 -0.26958 109 115 -0.17963 110 116 0.19293 110 117 0.26723 110 118 0.48241 110 119 -0.12897 16 Singlet-A 5.6403 219.82 0.0080 0.000 109 114 0.46452 109 115 0.24095 110 116 0.10359 110 118 0.33862 110 119 0.21058 17 Singlet-A 5.6904 217.88 0.0046 0.000 105 111 -0.17626 108 113 -0.13285 109 114 -0.18682 109 115 -0.11427 110 119 0.58198 110 120 -0.10955 110 121 0.15163 18 Singlet-A 5.6983 217.58 0.0027 0.000 105 111 0.62880 106 111 0.19199 109 115 -0.12471 110 119 0.12963 19 Singlet-A 5.7883 214.20 0.1225 0.000 107 112 0.16189 108 113 0.57341 109 114 -0.18288 109 115 0.17483 110 119 0.11328 20 Singlet-A 5.8879 210.58 0.2518 0.000 104 111 0.19529 108 113 -0.21062 109 114 -0.28605 109 115 0.51038 110 121 -0.14668 21 Singlet-A 6.0202 205.95 0.0315 0.000 109 115 0.12116 110 120 0.38874 110 121 0.51822 22 Singlet-A 6.1422 201.86 0.0030 0.000 98 111 -0.10103 104 111 -0.21429 108 114 -0.26828 109 116 0.20884 110 119 0.17319 110 120 0.37362 110 121 -0.28993 23 Singlet-A 6.1556 201.42 0.0117 0.000 104 111 0.21868 108 114 0.33543 108 115 0.10426 109 116 0.50000 109 118 -0.10978 110 120 0.10429 24 Singlet-A 6.1692 200.97 0.0440 0.000 104 111 0.27765 107 112 0.27188 108 114 0.16324 108 115 -0.10198 109 115 -0.11145 109 116 -0.31275 110 120 0.32070 110 121 -0.18080 25 Singlet-A 6.1871 200.39 0.0326 0.000 104 111 0.22967 106 112 0.20043 107 112 0.34263 108 114 -0.30384 108 115 -0.25517 109 116 0.22142 110 120 -0.13871 26 Singlet-A 6.2099 199.65 0.0204 0.000 101 111 0.15777 103 111 0.53016 104 111 0.14863 105 112 0.17573 106 112 0.25742 107 112 -0.19962 27 Singlet-A 6.2152 199.48 0.0104 0.000 103 111 -0.34064 104 111 -0.11824 105 112 0.31103 105 114 0.11812 106 112 0.40654 106 114 0.11715 107 112 -0.10536 108 114 0.13795 28 Singlet-A 6.2324 198.93 0.0087 0.000 101 111 -0.40744 102 111 0.48220 103 111 0.20116 104 111 -0.16880 107 112 0.13507 29 Singlet-A 6.2970 196.89 0.0898 0.000 98 111 -0.18781 101 111 0.19695 104 111 -0.18439 105 112 0.11708 107 112 0.31383 108 113 -0.13058 108 115 0.30601 109 117 0.25900 109 118 -0.13115 110 123 0.11950 30 Singlet-A 6.3267 195.97 0.0412 0.000 99 111 -0.20892 100 111 -0.11080 105 112 -0.10184 107 112 -0.16030 108 115 -0.14128 109 117 0.48627 109 118 -0.17601 110 120 0.10271 110 122 0.23581 PT18663S 2023-10-26T14:15:58.000 -88.91927 -19.13506 -19.12244 -19.11841 -19.11455 -19.11312 -19.11303 -19.11257 -14.39607 -14.36562 -14.33198 -14.32746 -10.31660 -10.28921 -10.24835 -10.23393 -10.22649 -10.22222 -10.20764 -10.20671 -10.19541 -10.19528 -10.18356 -10.17282 -10.16858 -10.15267 -10.15257 -7.97236 -5.93748 -5.93377 -5.92717 -1.07500 -1.01974 -1.01096 -1.00921 -1.00206 -0.99930 -0.99610 -0.99107 -0.98107 -0.94854 -0.92058 -0.86062 -0.83968 -0.78121 -0.77035 -0.75788 -0.74229 -0.72043 -0.69855 -0.68072 -0.66111 -0.64076 -0.62544 -0.60964 -0.58277 -0.57813 -0.54693 -0.53539 -0.53187 -0.52987 -0.52431 -0.52093 -0.51984 -0.51052 -0.50323 -0.49630 -0.49388 -0.48661 -0.47176 -0.45506 -0.45140 -0.44856 -0.44174 -0.43698 -0.43529 -0.42443 -0.41734 -0.41427 -0.41240 -0.41039 -0.40761 -0.40064 -0.39396 -0.38775 -0.38619 -0.38495 -0.38422 -0.38029 -0.37291 -0.36986 -0.36561 -0.35464 -0.35083 -0.34677 -0.32783 -0.32679 -0.32130 -0.31803 -0.31648 -0.31337 -0.31279 -0.31213 -0.31039 -0.30260 -0.29966 -0.28002 -0.24575 -0.22486 -0.18913 -0.06004 -0.02924 -0.01213 0.00997 0.01550 0.02332 0.02862 0.03529 0.04830 0.05512 0.05715 0.06907 0.07356 0.07630 0.07935 0.08707 0.09322 0.09617 0.10013 0.10321 0.10778 0.11032 0.12016 0.12140 0.12269 0.12942 0.13216 0.13416 0.13590 0.13792 0.14282 0.14642 0.15162 0.15332 0.15957 0.16489 0.16591 0.16992 0.17356 0.18297 0.18723 0.19298 0.19552 0.19885 0.20464 0.20527 0.20847 0.21082 0.21561 0.21698 0.22379 0.22943 0.23368 0.24044 0.24330 0.24749 0.25112 0.25780 0.25787 0.26219 0.26701 0.27012 0.27178 0.27524 0.28055 0.29042 0.29135 0.29337 0.30315 0.30718 0.30819 0.31500 0.31725 0.32201 0.32524 0.32880 0.32952 0.33293 0.33850 0.34323 0.34611 0.35167 0.35433 0.35829 0.36585 0.36772 0.37324 0.37618 0.38169 0.38414 0.38935 0.39291 0.39472 0.39686 0.40135 0.40563 0.40867 0.41437 0.41508 0.42398 0.42495 0.42893 0.42951 0.43163 0.43472 0.44053 0.44282 0.44437 0.44645 0.45017 0.45479 0.45588 0.45855 0.46018 0.46381 0.46716 0.47011 0.47834 0.48093 0.48510 0.48767 0.49164 0.49604 0.50070 0.50656 0.51109 0.51476 0.51817 0.52199 0.52372 0.52694 0.53214 0.53378 0.53982 0.54314 0.54626 0.54992 0.55559 0.55817 0.56311 0.56870 0.57879 0.58030 0.59134 0.59364 0.59691 0.60413 0.60661 0.61547 0.62080 0.62255 0.62587 0.63105 0.63871 0.64363 0.64763 0.65239 0.65307 0.65710 0.66193 0.66865 0.67577 0.67955 0.68138 0.68403 0.69727 0.70001 0.70660 0.71043 0.71496 0.72007 0.72576 0.73277 0.73521 0.75159 0.75620 0.75693 0.77392 0.78484 0.79350 0.79760 0.80928 0.81822 0.83600 0.84286 0.84415 0.85691 0.86230 0.86454 0.87281 0.88362 0.89767 0.90474 0.90744 0.91402 0.93885 0.94327 0.94780 0.96462 0.97709 1.00111 1.09695 1.15032 1.15916 1.17988 1.18464 1.23623 1.23807 1.25357 1.26255 1.27005 1.27338 1.28109 1.28768 1.28821 1.29329 1.29596 1.30278 1.30838 1.31429 1.32344 1.32613 1.33112 1.33310 1.33680 1.34329 1.34638 1.34792 1.35540 1.35967 1.36110 1.36443 1.37227 1.37455 1.37670 1.37901 1.38600 1.39613 1.39980 1.40255 1.40949 1.41622 1.41784 1.42796 1.43087 1.43430 1.43719 1.44231 1.44670 1.44913 1.45504 1.46034 1.46148 1.46966 1.47684 1.48285 1.48527 1.49418 1.50248 1.50350 1.51516 1.51829 1.52453 1.53093 1.53489 1.53737 1.53968 1.54612 1.54896 1.55319 1.55968 1.56708 1.56931 1.57208 1.58204 1.58422 1.58989 1.59278 1.59419 1.60224 1.60818 1.61490 1.62347 1.62667 1.63131 1.63817 1.64715 1.65186 1.66171 1.66832 1.67568 1.68191 1.69668 1.70646 1.70942 1.72598 1.72867 1.73425 1.73504 1.74524 1.74685 1.75194 1.75975 1.76279 1.76363 1.76608 1.77141 1.77861 1.78186 1.78968 1.79188 1.79569 1.80081 1.80176 1.80755 1.81229 1.82306 1.82710 1.83476 1.84300 1.84993 1.86124 1.86981 1.88004 1.89090 1.89748 1.90753 1.91478 1.92289 1.93222 1.94095 1.94611 1.95327 1.96421 1.96995 1.98018 1.98325 1.98758 1.98970 1.99672 2.00713 2.02421 2.03156 2.03368 2.03933 2.04789 2.06673 2.07193 2.07568 2.08117 2.09188 2.10216 2.12187 2.12358 2.13765 2.14111 2.15506 2.16210 2.17030 2.17297 2.18942 2.19335 2.20010 2.21136 2.21474 2.22492 2.22838 2.23773 2.24072 2.24388 2.25334 2.26083 2.26943 2.28119 2.28556 2.29369 2.29954 2.30501 2.30731 2.31723 2.32421 2.32640 2.32939 2.33419 2.34204 2.34560 2.35234 2.35939 2.36651 2.37216 2.37917 2.38513 2.38711 2.39075 2.39426 2.39971 2.40426 2.41135 2.41351 2.41798 2.42422 2.42593 2.43412 2.43505 2.44113 2.44591 2.45518 2.46477 2.46793 2.48152 2.48388 2.49120 2.50163 2.50394 2.51791 2.52586 2.53016 2.53305 2.54609 2.55106 2.55438 2.55940 2.56887 2.58483 2.59043 2.60050 2.60398 2.60679 2.61279 2.62128 2.62772 2.63377 2.63804 2.63944 2.64231 2.64818 2.65135 2.66035 2.66750 2.67105 2.67744 2.68091 2.68599 2.69418 2.70007 2.70658 2.71275 2.71690 2.72150 2.72444 2.73191 2.73792 2.75102 2.75584 2.75816 2.77636 2.78912 2.79482 2.80445 2.82415 2.82704 2.82842 2.83589 2.84682 2.85533 2.86315 2.86488 2.88451 2.89151 2.89414 2.89991 2.91004 2.92085 2.92827 2.93788 2.94772 2.94950 2.95339 2.95969 2.96925 2.97065 2.97254 2.98291 2.98952 2.99900 3.00343 3.00600 3.01928 3.01966 3.02929 3.04148 3.04449 3.05591 3.07034 3.09127 3.10898 3.11306 3.12284 3.12941 3.14644 3.15811 3.16149 3.16759 3.17391 3.18036 3.19204 3.19637 3.20229 3.20655 3.21535 3.22373 3.23073 3.23506 3.24033 3.25128 3.25980 3.27083 3.29876 3.31040 3.31633 3.32103 3.32563 3.34749 3.36129 3.36311 3.38235 3.38742 3.39269 3.41376 3.41785 3.42664 3.43277 3.47217 3.47757 3.49167 3.50325 3.54965 3.57357 3.61474 3.67838 3.72862 3.77044 3.81488 3.86270 3.89798 3.97835 4.06986 4.08928 4.10706 4.11045 4.12418 4.13361 4.24143 4.40998 4.42032 4.44704 4.46450 4.46740 4.51430 19.01465 21.42782 21.69090 21.93235 21.96213 21.99922 22.01076 22.07220 22.09762 22.11141 22.13940 22.19677 22.20592 22.23390 22.24601 22.27858 31.85039 31.91530 31.99372 32.06966 43.32693 43.35104 43.37239 43.37617 43.41507 43.47400 43.66034 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 C C C C C C C H C C C H H H N H N N O C H H H O H H O H H O H H O H H S N C C H H C H H C H H H H H H O H H O H H 0.057551 -0.230728 0.207320 0.318686 0.197399 -0.329153 -0.078837 0.145889 -0.256659 0.118350 -0.246912 0.179144 0.161397 0.211400 -0.175103 0.268951 -0.265768 -0.100083 -0.568823 -0.253056 0.166428 0.165286 0.172146 -0.640235 0.329246 0.307454 -0.649180 0.318765 0.314945 -0.649771 0.330320 0.317761 -0.658051 0.314376 0.315168 0.002625 -0.113787 -0.169746 -0.162741 0.152084 0.150903 -0.384562 0.152045 0.149782 -0.386004 0.134591 0.135015 0.136982 0.134132 0.136313 0.132909 -0.614162 0.337709 0.290422 -0.665159 0.317208 0.317816 -0.00000 10.1137 -6.0646 -4.4098 12.5902 -173.3793 -170.8221 -191.8179 27.7710 20.3748 32.4999 5.2938 7.8510 -13.1448 27.7710 20.3748 32.4999 426.6036 -124.3325 -3.2630 48.0843 -61.8840 -35.0399 12.0421 68.2024 -52.6973 -100.4970 -15162.4396 -5030.4549 -1090.6428 486.1333 796.7638 177.6841 525.5144 68.4257 134.2204 -3198.6276 -2715.4040 -1248.5164 379.3967 -10.4968 -180.6641 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-EXP-1-42 ACOOKSY 2023-10-26T00:00:00.000 0 tC-DEA + 6 H2O 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1734.0941404 RMSD=5.321e-09 PG=C01 [X(C15H30N4O7S1)] 0 2.5252336357 1.7198907317 -0.7283886546 0 1.2573443082 1.2526613292 -0.8623793117 0 1.0496940708 -0.1357558938 -0.6169848624 0 3.3413496162 -0.4881160056 -0.3301885353 0 -1.3799169217 0.0910846331 -0.3927186952 0 -1.4350496274 1.4574907071 -0.677179594 0 -2.6189029797 2.1431576423 -0.4323067425 0 -2.6777804212 3.2036596491 -0.6470059132 0 -3.7393131114 1.4977042118 0.0654348551 0 -3.7081663617 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1.3591834011