Gaussian 16 25-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 41 41 103 103 473 (6D, 7F) 6-31G(d,p) 117 C1[X(C16H15N2O6S2)] 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 380.31099999999975 -1 1 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g16 Output=mol.log NProcShared=64 Mem=64Gb #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 473 A 473 A 881 473 2515.7161893131 41 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 0 380.31099999999975 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0.00943 0.00187 0.53810 0.35363 0.00221 0.00263 0.00687 0.53427 0.34387 0.00276 0.00237 0.00683 0.52590 0.31287 0.00230 0.00733 0.00254 0.53470 0.36775 0.00318 0.00289 0.00719 0.53537 0.37002 0.00437 0.00430 0.00463 0.53010 0.34390 0.00672 0.00328 0.00352 0.52448 0.32593 0.00235 0.00326 0.00654 0.52615 0.33732 0.00322 0.00646 0.00247 0.52945 0.33693 0.00703 0.00220 0.00256 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 S S O O O O O O N N 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 0.036686 0.269310 -0.459226 -0.472640 -0.593932 -0.509563 -0.604977 -0.483756 -0.467913 -0.504578 -0.058318 -0.064148 0.581258 0.224863 0.002512 -0.376662 0.002696 0.599788 0.512437 -0.310562 -0.126104 0.595224 -0.071774 -0.053442 -0.307204 -0.382930 0.274244 0.133877 0.164253 0.140066 0.120076 0.173202 0.096563 0.109889 0.149055 0.084279 0.081313 0.112482 0.137436 0.124377 0.121843 -1.00000 10.9929 -12.4904 0.8781 16.6621 -236.2427 -208.0289 -169.1321 40.0151 25.2852 1.0766 -31.7748 -3.5610 35.3358 40.0151 25.2852 1.0766 264.8523 -118.4106 5.9339 66.2081 -96.2866 -85.2146 9.3299 -6.3937 6.2410 -5.7692 -22303.9010 -2413.3520 -812.4771 918.5681 878.0310 325.0491 25.7479 34.7686 11.2788 -4053.4747 -3688.3709 -516.0809 38.1431 -22.6856 75.7964 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-WATSON GMALLOCI 2021-10-25T00:00:00.000 0 partial charges -1 1 Version=ES64L-G16RevA.03 State=1-A HF=-1976.0285825 RMSD=4.851e-09 Dipole=4.3216016,3.674899,-3.2850769 Quadrupole=-23.675244,8.9892421,14.686002,-34.9774323,3.389522,14.2598961 PG=C01 [X(C16H15N2O6S2)] 0 -0.830035 1.201208 -1.491686 0 6.497627 0.970394 0.218821 0 0.330772 -2.073192 1.30932 0 -5.413896 0.789398 -0.453298 0 -2.5646 -1.681017 2.679929 0 3.45049 1.479019 0.820784 0 -3.681635 -2.684402 0.98278 0 -7.211402 -0.31457 -1.262925 0 -1.123153 -0.253972 0.785984 0 1.926403 0.205014 -0.29631 0 -0.487229 0.965298 0.29293 0 0.892407 0.343696 0.686557 0 0.064806 -0.927793 1.020794 0 -2.443537 -0.676019 0.549499 0 -3.168889 -0.035891 -0.398093 0 -2.659543 1.105582 -1.260884 0 -4.597105 -0.406221 -0.673301 0 3.151281 0.792972 -0.153549 0 -2.946372 -1.801132 1.492195 0 4.12224 0.569625 -1.314494 0 5.477623 0.077488 -0.889469 0 -6.711569 0.692525 -0.796303 0 6.117528 -1.055127 -1.321377 0 7.427842 -1.217244 -0.77278 0 7.775466 -0.199024 0.069359 0 -7.445192 1.983378 -0.524931 0 1.748812 -0.368412 -1.108984 0 -0.784725 1.85992 0.844848 0 1.327752 0.828661 1.562242 0 -3.008333 2.069899 -0.877354 0 -3.064203 1.00668 -2.273151 0 -4.9338 -1.211331 -0.0241 0 -4.735007 -0.712657 -1.716481 0 3.713691 -0.133217 -2.04547 0 4.207135 1.540048 -1.821474 0 5.665735 -1.750979 -2.020162 0 8.076171 -2.056503 -0.997333 0 8.691096 -0.07011 0.629982 0 -7.374749 2.237654 0.536468 0 -6.986771 2.800582 -1.089034 0 -8.491253 1.878519 -0.810611