Gaussian 16 19-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 42 42 73 73 384 (6D, 7F) 6-31G(d,p) 120 C1[X(C12H25O4S)] 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 240.19099999999986 -1 1 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g16 /usr/local/g16/l1.exe "/home/sgervasoni/temp/dodecyl_sulfate_-1/chgs/Gau-276569.inp" -scrdir="/home/sgervasoni/temp/dodecyl_sulfate_-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 384 A 384 A 675 384 1264.3596742962 42 1.00e+00 60 F 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 0 240.19099999999986 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ 1.99860 1.98830 1.98814 1.98877 1.98891 1.31843 0.80487 0.83965 0.84802 -0.08656 0.19498 0.17166 0.17910 0.04757 0.05805 0.07992 0.13027 0.10067 0.17035 1.99243 0.90364 0.80442 0.95527 1.13248 1.00773 0.43195 0.59566 0.73008 0.01985 -0.00512 -0.01530 0.01112 0.00273 0.00316 1.99264 0.91596 0.93266 0.89234 1.04017 0.98721 0.60128 0.51703 0.70298 -0.00075 0.00648 -0.01095 0.00818 0.00290 0.00446 1.99263 0.91100 1.00363 0.95705 0.90404 1.01345 0.71134 0.59732 0.52740 -0.01140 -0.00311 0.00355 0.00292 0.00506 0.00791 1.99263 0.91110 1.00418 0.99067 0.86973 1.01321 0.71156 0.64082 0.48266 -0.01147 -0.00707 0.00798 0.00176 0.00615 0.00768 1.99224 0.68509 0.69468 0.69155 0.70826 0.58896 0.22421 0.27471 0.31051 -0.00306 -0.01065 -0.00972 0.00908 0.00326 0.01308 1.99224 0.68506 0.69401 0.69195 0.70836 0.58929 0.22285 0.27562 0.31116 -0.00299 -0.01064 -0.00973 0.00903 0.00325 0.01308 1.99224 0.68513 0.69445 0.69190 0.70792 0.58894 0.22307 0.27563 0.31067 -0.00302 -0.01063 -0.00973 0.00903 0.00325 0.01309 1.99224 0.68504 0.69434 0.69159 0.70830 0.58940 0.22392 0.27501 0.31136 -0.00301 -0.01064 -0.00975 0.00907 0.00327 0.01307 1.99225 0.68533 0.69461 0.69122 0.70817 0.58816 0.22332 0.27392 0.31017 -0.00313 -0.01063 -0.00971 0.00913 0.00327 0.01309 1.99223 0.68512 0.69416 0.69209 0.70862 0.58898 0.22282 0.27532 0.31129 -0.00299 -0.01063 -0.00972 0.00903 0.00326 0.01307 1.99223 0.68418 0.69342 0.69312 0.70873 0.59109 0.22729 0.27602 0.30999 -0.00294 -0.01058 -0.00978 0.00898 0.00324 0.01311 1.99220 0.68554 0.69421 0.69133 0.70806 0.58744 0.22027 0.27237 0.31097 -0.00310 -0.01066 -0.00969 0.00905 0.00326 0.01305 1.99222 0.68584 0.69592 0.69448 0.71441 0.59494 0.21635 0.27404 0.32389 -0.00384 -0.01068 -0.00937 0.00932 0.00334 0.01284 1.99216 0.68456 0.68864 0.69381 0.71040 0.58849 0.22494 0.27507 0.31207 -0.00320 -0.01049 -0.00963 0.00918 0.00324 0.01296 1.99207 0.69968 0.61607 0.67042 0.75216 0.49254 0.16095 0.21763 0.28610 0.00016 -0.00831 -0.00921 0.01693 0.00687 0.01708 1.99198 0.68569 0.69897 0.70221 0.70808 0.61085 0.28508 0.30960 0.33153 -0.00631 -0.01258 -0.00996 0.00893 0.00178 0.01073 0.53566 0.36857 0.00229 0.00422 0.00534 0.53537 0.36874 0.00228 0.00408 0.00547 0.53521 0.36847 0.00228 0.00406 0.00548 0.53551 0.36765 0.00229 0.00423 0.00532 0.53539 0.36898 0.00229 0.00420 0.00534 0.53549 0.36935 0.00229 0.00408 0.00546 0.53516 0.36799 0.00228 0.00407 0.00548 0.53529 0.36799 0.00228 0.00423 0.00532 0.53576 0.36965 0.00229 0.00419 0.00536 0.53539 0.36953 0.00228 0.00410 0.00545 0.53527 0.36748 0.00228 0.00406 0.00550 0.53529 0.36729 0.00229 0.00424 0.00531 0.53521 0.36839 0.00229 0.00416 0.00537 0.53562 0.36892 0.00229 0.00409 0.00545 0.53488 0.36814 0.00226 0.00406 0.00549 0.53519 0.36774 0.00227 0.00425 0.00531 0.53464 0.36335 0.00230 0.00409 0.00543 0.53481 0.36100 0.00229 0.00407 0.00547 0.53526 0.36375 0.00225 0.00404 0.00551 0.53534 0.36348 0.00226 0.00422 0.00532 0.53955 0.36043 0.00190 0.00397 0.00572 0.53870 0.35773 0.00194 0.00389 0.00587 0.53191 0.36254 0.00548 0.00398 0.00241 0.53086 0.35760 0.00227 0.00397 0.00558 0.53079 0.35784 0.00229 0.00415 0.00538 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 S O O O O 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 1.190314 -0.570101 -0.592604 -0.622799 -0.621570 -0.172217 -0.172560 -0.171939 -0.173200 -0.169183 -0.172653 -0.178116 -0.164303 -0.193685 -0.172200 0.088867 -0.316560 0.083922 0.084066 0.084493 0.084993 0.083804 0.083330 0.085028 0.084893 0.082749 0.083249 0.085411 0.085587 0.084587 0.083623 0.085170 0.085239 0.090204 0.092367 0.089199 0.089368 0.088424 0.091865 0.093678 0.099718 0.099545 -1.00000 32.0107 0.0204 -0.2604 32.0117 -350.7924 -123.8253 -121.5280 -0.4249 1.5328 -0.0286 -152.0772 74.8899 77.1872 -0.4249 1.5328 -0.0286 1422.4379 -0.1755 -2.2150 15.9764 -10.4150 -8.8590 20.6825 6.9112 1.0153 0.1778 -35490.2097 -437.8405 -318.4570 57.7971 34.8731 1.7383 -1.1703 14.2741 1.3628 -4373.6450 -4281.4855 -121.9571 -5.9827 -6.7132 -40.9843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2026-05-19T00:00:00.000 0 partial charges -1 1 Version=ES64L-G16RevA.03 State=1-A HF=-1171.4856525 RMSD=5.915e-09 Dipole=-12.592867,0.0738376,0.1809776 Quadrupole=-113.0366771,55.6707379,57.3659392,1.2031642,2.2073041,-0.035453 PG=C01 [X(C12H25O4S1)] 0 6.84 -0.128 -0.118 0 5.34 0.599 0.021 0 7.728 1.051 -0.027 0 6.933 -1.066 1.027 0 6.834 -0.797 -1.442 0 -2.186 0.448 0.026 0 -3.453 -0.416 0.012 0 -0.888 -0.369 0.02 0 -4.753 0.398 0.012 0 0.38 0.493 0.032 0 -6.019 -0.467 -0.002 0 1.675 -0.328 0.017 0 -7.319 0.346 -0.006 0 2.941 0.538 0.027 0 -8.585 -0.52 -0.02 0 4.213 -0.298 -0.001 0 -9.879 0.299 -0.026 0 -2.201 1.099 0.911 0 -2.196 1.119 -0.845 0 -3.445 -1.085 0.885 0 -3.436 -1.07 -0.871 0 -0.874 -1.02 -0.866 0 -0.878 -1.041 0.89 0 -4.761 1.067 -0.861 0 -4.771 1.053 0.895 0 0.371 1.14 0.92 0 0.369 1.168 -0.836 0 -6.012 -1.134 0.872 0 -5.999 -1.123 -0.884 0 1.683 -0.974 -0.873 0 1.687 -1.003 0.884 0 -7.328 1.013 -0.881 0 -7.34 1.002 0.876 0 2.952 1.172 0.923 0 2.94 1.212 -0.838 0 -8.577 -1.186 0.854 0 -8.564 -1.176 -0.901 0 4.263 -0.967 0.867 0 4.255 -0.912 -0.909 0 -10.763 -0.347 -0.036 0 -9.933 0.949 -0.907 0 -9.946 0.94 0.861