Gaussian 16 5-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 110 110 190 190 1040 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) SP #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2)Iop(6/42=6) Iop(6/50=1) gfinput 636.3887000000001 -1 1 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g16 /usr/local/g16/l1.exe "/home/sgervasoni/laidlomycin_-1/chgs/Gau-2545499.inp" -scrdir="/home/sgervasoni/laidlomycin_-1/chgs/" NProcShared=64 Mem=54Gb #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 6/15=24,28=1,33=2,42=6,50=1/1,2 99/5=1,9=1/99 partial charges Stoichiometry C37H61O12(1-) Framework group C1[X(C37H61O12)] Deg. of freedom 324 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 1040 A 1040 A 1799 1040 7579.7200135107 110 1.00e+00 60 T 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 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 0 636.3887000000001 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2.81073 2.81506 2.81778 2.82316 2.82472 2.83105 2.83634 2.83703 2.84022 2.84164 2.84186 2.84602 2.85303 2.85519 2.85768 2.86260 2.86505 2.86922 2.87365 2.87551 2.87918 2.88118 2.88558 2.88813 2.89193 2.89589 2.90279 2.91016 2.91541 2.91841 2.91992 2.92327 2.92513 2.92928 2.93144 2.93585 2.93829 2.94290 2.95024 2.95297 2.95589 2.95939 2.96136 2.96731 2.97593 2.97791 2.98004 2.98518 2.98701 2.99457 2.99596 3.00704 3.01065 3.01152 3.01328 3.01714 3.01821 3.02155 3.02657 3.03079 3.03882 3.03945 3.04730 3.04951 3.05129 3.05366 3.05633 3.06188 3.06963 3.07295 3.07864 3.08719 3.09189 3.09849 3.10812 3.11656 3.12518 3.12945 3.14225 3.15383 3.15745 3.16064 3.17468 3.19118 3.20077 3.20987 3.21375 3.22889 3.23593 3.23820 3.26725 3.27888 3.28283 3.28509 3.29776 3.30616 3.31000 3.31323 3.31910 3.32863 3.33183 3.34489 3.34586 3.35650 3.35701 3.36533 3.38077 3.39695 3.40804 3.41028 3.41410 3.41799 3.42321 3.43571 3.44620 3.46734 3.47147 3.48522 3.48822 3.50031 3.50059 3.50315 3.51053 3.51910 3.52877 3.53711 3.54474 3.55082 3.55496 3.55915 3.55953 3.56452 3.57169 3.57250 3.57296 3.57854 3.57987 3.58476 3.58807 3.59077 3.59388 3.59812 3.59966 3.60222 3.60549 3.61491 3.61694 3.62060 3.62203 3.62466 3.64307 3.65362 3.66344 3.67054 3.68027 3.70383 3.78794 4.08205 4.14987 4.18389 4.20073 4.20554 4.25532 4.27235 4.29059 4.31804 4.35120 4.38170 4.43127 4.45222 4.46137 4.49002 4.50527 4.52179 4.53028 4.54793 4.55671 4.56315 4.58237 4.58624 4.60432 4.60996 4.62648 4.66623 4.67013 4.67897 4.69313 4.72821 4.72872 4.75632 4.76631 4.78438 4.81296 4.84001 4.85216 4.86537 4.88071 4.89212 4.92217 4.95286 4.95360 4.97015 4.98230 4.99710 5.00455 5.17296 1-A. 186 187 188 189 190 191 192 193 194 195 O|O|O|O|O|V|V|V|V|V -0.13864 -0.12076 -0.08854 -0.07813 -0.06762 0.10709 0.12260 0.15529 0.16074 0.16515 1 1 O 1S -0.00302 -0.00009 0.00003 -0.00000 -0.00002 -0.00018 0.00189 0.01535 -0.00475 0.00262 2 2S 3 2PX 0.06602 0.00651 0.00022 -0.00015 0.00002 1 1 O 1S 2 2S 1 1 2 3 4 5 6 7 8 9 10 1 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX 1.99234 0.88400 0.87562 1.10091 0.93007 1.07898 0.48093 0.66495 0.54512 0.00556 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.554768 -0.527609 -0.563610 -0.573222 -0.526621 -0.613437 -0.572628 -0.498262 -0.546322 -0.597937 -0.628130 -0.490386 0.283983 0.294602 0.224876 0.192691 0.544407 -0.219472 -0.232891 -0.230038 -0.083990 -0.210580 0.190577 -0.237374 -0.202375 0.196821 0.175186 -0.130550 -0.314906 -0.323092 0.205098 -0.077238 -0.327297 -0.090877 -0.180286 -0.073813 0.501732 -0.337930 0.150295 -0.321272 -0.321442 -0.317070 0.018493 -0.110758 -0.305308 0.554997 0.624884 -0.265831 -0.305037 0.050122 0.121225 0.071704 0.118189 0.145969 0.074011 0.104619 0.078846 0.155078 0.087306 0.099573 0.063072 0.158681 0.078505 0.065075 0.107244 0.078141 0.136725 0.141002 0.102151 0.108753 0.075913 0.140439 0.068841 0.115046 0.032451 0.102299 0.083091 0.111019 0.095758 0.085834 0.075788 0.095007 0.106375 0.089895 0.075973 0.125089 0.137705 0.095458 0.104590 0.088352 0.111692 0.101391 0.083194 0.356730 0.089188 0.087487 0.116331 0.074308 0.161527 0.071978 0.313004 0.109239 0.068331 0.085229 0.310033 0.121626 0.127450 0.080810 0.114795 0.118461 -1.00000 alpha 186 187 188 189 190 191 192 193 194 195 O O O O O V V V V V -0.138637 -0.120762 -0.088543 -0.078129 -0.067618 0.107091 0.122604 0.155287 0.160739 0.165150 2.181435 2.179980 2.321191 2.250387 2.431527 2.040614 1.238784 1.045749 0.980275 1.087253 2.328173462161D+03 -5.9944 5.5540 -5.8770 10.0657 -360.6443 -327.1276 -303.0447 26.6138 2.7384 2.0986 -30.3721 3.1446 27.2275 26.6138 2.7384 2.0986 22.5191 43.7786 -84.6437 -68.4450 92.2794 44.1772 -67.0538 6.9056 -50.8787 29.8343 -31579.9759 -10349.6417 -5665.2084 252.7451 320.2475 191.7275 -2.0305 193.0540 33.1275 -7117.5193 -6218.3091 -2751.5835 -217.9168 8.7074 64.8043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ENVY SGERVASONI 2025-12-05T00:00:00.000 0 partial charges -1 1 Version=ES64L-G16RevA.03 State=1-A HF=-2349.5449031 RMSD=4.198e-09 Dipole=2.375906,2.4441632,2.0159468 Quadrupole=-21.1276765,1.1219132,20.0057634,-20.1527613,5.4482042,0.955842 PG=C01 [X(C37H61O12)] 0 1.495 3.506 -1.279 0 -0.371 2.064 0.477 0 4.273 1.143 -1.532 0 -2.395 1.429 1.494 0 3.996 -1.066 0.244 0 0.091 -1.046 0.492 0 5.627 -1.126 1.922 0 -6.032 -0.902 -0.643 0 3.342 -0.068 2.783 0 -2.611 -3.195 -1.161 0 -1.495 -1.324 -1.748 0 -6.468 -1.944 1.325 0 2.888 3.113 -1.219 0 -0.42 3.496 0.24 0 1.019 4.003 -0.015 0 2.918 1.569 -1.318 0 -1.007 1.705 1.703 0 3.366 3.564 0.184 0 2.079 3.596 1.016 0 -1.015 4.109 1.537 0 2.087 0.811 -2.376 0 -0.936 2.974 2.563 0 4.263 -0.233 -1.966 0 2.793 -0.565 -2.316 0 -0.302 0.495 2.334 0 4.884 -1.121 -0.88 0 -2.648 0.241 0.706 0 -2.17 -0.994 1.499 0 3.663 3.836 -2.322 0 -1.299 3.78 -0.981 0 -0.645 -0.862 1.701 0 5.127 -2.583 -1.295 0 2.061 1.379 -3.8 0 -4.142 0.257 0.327 0 5.615 -3.362 -0.062 0 4.695 -3.21 1.162 0 4.44 -1.714 1.438 0 -2.92 -1.185 2.827 0 -4.583 -1.019 -0.44 0 6.122 -2.723 -2.455 0 -4.513 1.544 -0.428 0 5.257 -3.975 2.367 0 3.301 -1.46 2.438 0 -3.917 -1.288 -1.812 0 -4.79 -2.166 -2.722 0 -2.552 -2.008 -1.561 0 -6.848 -1.406 0.301 0 -8.302 -1.214 -0.087 0 -9.282 -1.768 0.943 0 0.959 5.102 -0.077 0 2.578 1.187 -0.345 0 3.809 4.563 0.122 0 4.123 2.886 0.587 0 1.85 2.603 1.407 0 2.135 4.294 1.855 0 -2.056 4.398 1.366 0 -0.476 5.005 1.855 0 1.059 0.723 -2.015 0 0.018 2.989 3.097 0 -1.74 2.995 3.302 0 4.907 -0.285 -2.851 0 2.352 -1.175 -1.525 0 2.712 -1.115 -3.258 0 -0.605 0.466 3.388 0 0.782 0.643 2.317 0 5.847 -0.671 -0.594 0 -2.06 0.311 -0.211 0 -2.323 -1.893 0.895 0 3.281 3.608 -3.317 0 4.718 3.55 -2.288 0 3.59 4.917 -2.167 0 -0.904 3.277 -1.865 0 -1.332 4.856 -1.185 0 -2.317 3.432 -0.796 0 -0.326 -1.644 2.408 0 4.16 -3.005 -1.605 0 3.069 1.5 -4.212 0 1.555 2.347 -3.839 0 1.518 0.693 -4.46 0 -4.717 0.246 1.261 0 5.707 -4.426 -0.312 0 6.623 -3.015 0.204 0 3.714 -3.633 0.901 0 -2.922 -0.269 3.424 0 -2.457 -1.978 3.423 0 -3.961 -1.471 2.65 0 -4.435 -1.901 0.185 0 7.071 -2.226 -2.222 0 5.74 -2.298 -3.387 0 6.341 -3.78 -2.642 0 -3.921 1.663 -1.341 0 -4.326 2.414 0.205 0 -5.569 1.539 -0.707 0 -0.504 -1.233 -0.274 0 4.578 -3.96 3.225 0 5.423 -5.024 2.101 0 6.212 -3.548 2.685 0 3.447 -2.079 3.327 0 2.345 -1.715 1.969 0 -3.715 -0.34 -2.319 0 5.334 -0.288 2.322 0 -4.992 -3.127 -2.24 0 -5.741 -1.686 -2.962 0 -4.264 -2.37 -3.661 0 3.051 0.024 3.699 0 -8.46 -0.141 -0.25 0 -8.446 -1.683 -1.068 0 -10.311 -1.605 0.613 0 -9.153 -1.28 1.913 0 -9.135 -2.842 1.088