Gaussian 16 10-Dec-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 127 127 588 (6D, 7F) 6-31G(d,p) 144 C1[X(C19H17N6O6S2)] 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 472.3698999999997 -1 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;12;13;14;3;4;5;6;7;8;1;2;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0S0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0837,-.6139,-1.0791;-4.7611,.3865,.5484;.5256,3.0838,1.2956;-1.9323,4.3485,-.2151;4.398,1.3265,-.8284;5.8887,-.0735,.9804;-3.6626,3.099,.5378;5.3797,1.7026,2.3001;-.4497,2.0445,-.6235;2.4449,.7652,.2156;-5.975,-2.0113,1.0704;-4.8892,-2.0538,-.8102;-6.1207,-3.2541,.5452;-5.4734,-3.2582,-.5722;.4135,1.1286,-1.3657;1.6182,1.6693,-.5295;.5345,2.4448,.2682;-1.8547,2.0086,-.5699;-2.501,.9183,-1.0467;-1.8296,-.3266,-1.5955;-4.0023,.8665,-1.0922;3.7874,.6657,.003;-2.5451,3.2742,-.0232;4.4848,-.4051,.8697;4.3864,-1.7769,.2384;-5.2122,-1.2812,.224;3.7869,-2.8315,.935;4.8938,-1.9989,-1.0499;3.6928,-4.0967,.3508;4.8049,-3.2638,-1.6285;6.1826,1.0082,1.7197;4.2027,-4.3147,-.9299;-6.5802,-1.6422,2.3423;2.0181,.2109,.9457;.4401,1.3322,-2.4384;2.273,2.3121,-1.1202;-1.8714,-.3293,-2.6914;-2.3795,-1.212,-1.2618;-4.3609,.1389,-1.8215;-4.4384,1.8426,-1.2845;4.0461,-.408,1.871;3.3967,-2.6655,1.9353;5.3538,-1.1788,-1.592;3.2261,-4.9096,.8986;5.2023,-3.4297,-2.6252;7.2704,1.1586,1.7255;4.1325,-5.2988,-1.383;-5.8065,-1.4597,3.0914;-7.1881,-.7442,2.215;-7.2098,-2.472,2.6587; g16 Output=mol.log NProcShared=12 Mem=12Gb #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 588 A 588 A 1091 588 3646.8045655950 50 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 0 0 0 0 0 0 0 0 472.3698999999997 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|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|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 H 1S|2S|3PX|3PY|3PZ|50 H 1S|2S|3PX|3PY|3PZ 1.99862 1.98838 1.98764 1.98804 1.99149 1.40369 0.87704 0.92962 1.20914 0.49047 0.20302 0.24466 0.60662 0.01132 0.00779 -0.02171 0.01328 0.00869 0.00645 1.99863 1.98865 1.99066 1.98682 1.98897 1.43716 1.15053 0.83044 0.99504 0.45670 0.50467 0.15211 0.28069 -0.01631 0.01347 0.00717 0.01126 0.00953 0.01065 1.99235 0.90763 1.09267 0.87833 0.89721 1.04295 0.65299 0.50870 0.48742 -0.01484 -0.00552 -0.00199 0.00270 0.00499 0.00859 1.99249 0.89285 1.01079 0.94142 0.92281 1.05394 0.63345 0.52083 0.63185 -0.01296 -0.00480 -0.01282 0.00756 0.00163 0.00658 1.99240 0.89732 1.04886 0.91919 0.90693 1.08237 0.62254 0.55748 0.51359 -0.01273 -0.00949 -0.00597 0.00461 0.00604 0.00594 1.99238 0.90335 0.91425 0.96473 1.03596 0.98351 0.48683 0.51500 0.62136 0.00778 0.00037 -0.00967 0.00455 0.00357 0.00602 1.99244 0.88992 0.89416 1.07874 0.90603 1.06141 0.49485 0.68887 0.60805 -0.00247 -0.01563 -0.00992 0.00406 0.00735 0.00133 1.99263 0.90986 1.02327 0.96434 0.88247 1.02308 0.53134 0.55240 0.54715 -0.00756 -0.00587 -0.00651 0.00732 0.00611 0.00469 1.99176 0.77532 0.81129 0.86146 0.85582 0.91410 0.28802 0.49607 0.47030 0.01179 -0.01561 -0.01409 0.01130 0.01280 0.00373 1.99160 0.76273 0.80334 0.89822 0.86591 0.85715 0.29606 0.55030 0.48875 0.00417 -0.01624 -0.01230 0.00699 0.00725 0.00500 1.99166 0.78734 0.89301 0.78869 0.84613 0.79476 0.49948 0.29323 0.38109 -0.01396 0.00647 0.00342 0.01136 0.00830 0.01606 1.99235 0.82381 0.78799 0.69881 0.88603 0.99986 0.48682 0.20268 0.48194 -0.01679 0.00193 -0.01379 0.01157 0.00778 0.01433 1.99249 0.85286 0.78564 0.77000 0.77128 0.89585 0.43176 0.28569 0.28460 -0.01339 0.00079 0.00137 0.01031 0.01295 0.01435 1.99250 0.85423 0.68626 0.85461 0.77662 0.90580 0.35096 0.36389 0.29692 -0.00838 -0.00244 -0.00091 0.01214 0.01301 0.01355 1.99235 0.69491 0.66497 0.62758 0.73085 0.55757 0.24109 0.21886 0.30190 -0.00738 0.00470 0.00258 0.01216 0.01021 0.01068 1.99270 0.69034 0.72131 0.67241 0.68747 0.56970 0.19806 0.24847 0.25319 0.00117 -0.00843 -0.00867 0.01601 0.01753 0.01007 1.99219 0.72621 0.67593 0.60928 0.66747 0.29160 0.14553 0.17377 0.07196 -0.01056 -0.00853 0.00780 0.02256 0.03681 0.01875 1.99193 0.72570 0.65495 0.76800 0.60745 0.45304 0.05532 0.13749 0.35438 0.00757 0.00245 -0.01951 0.01424 0.00828 0.00669 1.99195 0.69865 0.70315 0.71217 0.65362 0.48309 0.14250 0.14327 0.42639 0.00224 0.00068 -0.02061 0.01163 0.00486 0.00598 1.99224 0.68544 0.61905 0.72767 0.71578 0.66889 0.28983 0.34376 0.34519 -0.00229 -0.00419 -0.00507 0.00844 0.00530 0.00549 1.99224 0.69221 0.70494 0.75944 0.59347 0.66797 0.30300 0.35340 0.30154 -0.00214 -0.00824 -0.00654 0.00749 0.00893 0.00677 1.99207 0.72768 0.70671 0.61549 0.65022 0.28979 0.01833 0.18040 0.13115 0.01346 -0.01081 -0.00256 0.02192 0.02526 0.01606 1.99211 0.71474 0.67551 0.69301 0.56766 0.29741 0.08177 0.10171 0.26983 0.01019 0.00953 -0.01957 0.04114 0.01998 0.02088 1.99265 0.69484 0.56572 0.72782 0.75178 0.54879 0.16055 0.25432 0.26001 0.00368 -0.00067 -0.00563 0.01353 0.01349 0.00835 1.99206 0.71273 0.62601 0.71775 0.73566 0.46049 0.32990 0.14372 0.16213 -0.01812 0.00221 -0.00201 0.00515 0.00583 0.01212 1.99181 0.72184 0.62077 0.73451 0.67816 0.37430 0.29782 0.08300 0.16530 -0.01481 0.01309 -0.00120 0.01493 0.01234 0.02089 1.99194 0.71386 0.60334 0.75406 0.71372 0.51179 0.38656 0.19708 0.25136 -0.02002 -0.00009 -0.00416 0.00698 0.00404 0.01023 1.99194 0.71440 0.59803 0.75476 0.72079 0.51299 0.37359 0.18887 0.24436 -0.02013 -0.00082 -0.00431 0.00585 0.00526 0.01084 1.99192 0.71318 0.60196 0.74427 0.72540 0.50987 0.37703 0.20971 0.21527 -0.02017 -0.00154 -0.00446 0.00584 0.00528 0.01130 1.99193 0.71334 0.60100 0.75358 0.71595 0.51135 0.37757 0.17640 0.24800 -0.01996 -0.00052 -0.00425 0.00676 0.00418 0.01011 1.99193 0.73453 0.76428 0.61899 0.55456 0.32217 0.13158 0.13628 0.21630 0.01466 0.00877 -0.01333 0.02172 0.01286 0.02353 1.99192 0.71386 0.60251 0.73972 0.72669 0.50751 0.37103 0.21289 0.21596 -0.01909 -0.00078 -0.00402 0.00406 0.00561 0.01042 1.99181 0.69516 0.72287 0.74995 0.63980 0.55477 0.30177 0.30972 0.20642 -0.01150 -0.00903 -0.00327 0.01013 0.01306 0.00626 0.51444 0.18353 0.00584 0.00888 0.01128 0.53644 0.32001 0.00188 0.00211 0.00787 0.52649 0.29775 0.00430 0.00414 0.00409 0.52999 0.32751 0.00227 0.00233 0.00743 0.52272 0.29974 0.00384 0.00575 0.00299 0.52935 0.32056 0.00269 0.00553 0.00429 0.52208 0.29001 0.00301 0.00759 0.00247 0.53783 0.32927 0.00243 0.00223 0.00715 0.53838 0.36308 0.00345 0.00217 0.00728 0.53356 0.33588 0.00352 0.00564 0.00386 0.53871 0.36286 0.00371 0.00527 0.00393 0.53892 0.36385 0.00338 0.00222 0.00727 0.53938 0.35793 0.00869 0.00133 0.00137 0.53919 0.36687 0.00260 0.00735 0.00291 0.53016 0.30795 0.00477 0.00260 0.00426 0.52913 0.30712 0.00403 0.00596 0.00171 0.52973 0.31777 0.00398 0.00547 0.00229 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 S S O O O O O O N N N N N N 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 0.055730 0.203169 -0.454178 -0.585610 -0.529063 -0.430001 -0.599190 -0.424727 -0.474062 -0.508933 -0.307034 -0.365310 -0.096545 -0.108765 -0.063034 -0.061324 0.579251 0.232021 0.040405 -0.395545 -0.374505 0.624815 0.524108 0.010764 0.114373 0.287269 -0.120702 -0.096415 -0.084862 -0.085429 0.461165 -0.078305 -0.177900 0.276023 0.131696 0.163231 0.130468 0.164966 0.137573 0.174837 0.121087 0.085636 0.117538 0.085518 0.084356 0.091291 0.081077 0.150254 0.152055 0.140762 -1.00000 -8.6887 12.4718 0.7873 15.2204 -254.9806 -286.7362 -196.8945 -3.4149 10.9894 15.2578 -8.7768 -40.5324 49.3093 -3.4149 10.9894 15.2578 -103.5641 184.4754 18.2911 -235.4762 -5.7507 89.5670 31.7672 17.0943 -9.5806 34.5030 -20348.7347 -7331.1734 -1589.6952 -219.3496 455.4179 -23.9792 11.8706 127.9176 55.7105 -5510.1348 -3395.0915 -1325.6935 170.5380 135.3849 -38.1775 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GECKO GMALLOCI 2021-12-10T00:00:00.000 0 partial charges -1 1 Version=ES64L-G16RevA.03 State=1-A HF=-2310.5182062 RMSD=9.498e-09 Dipole=3.3216526,-4.9823387,0.0314132 Quadrupole=-6.5959249,-28.5269496,35.1228746,-2.4799717,-8.6408536,-14.9313269 PG=C01 [X(C19H17N6O6S2)] 0 -0.083714 -0.613886 -1.079048 0 -4.761052 0.386451 0.548363 0 0.52564 3.083788 1.295602 0 -1.932291 4.348466 -0.215088 0 4.398042 1.326466 -0.828352 0 5.888669 -0.073504 0.980387 0 -3.662585 3.099037 0.537825 0 5.379723 1.702569 2.300127 0 -0.449722 2.044468 -0.623543 0 2.444926 0.765198 0.215595 0 -5.974984 -2.011309 1.070439 0 -4.889169 -2.053778 -0.810178 0 -6.120742 -3.254057 0.545171 0 -5.473401 -3.258238 -0.572174 0 0.413499 1.128616 -1.365659 0 1.618199 1.669315 -0.529533 0 0.53448 2.44481 0.268219 0 -1.854752 2.008548 -0.569891 0 -2.501042 0.918292 -1.046739 0 -1.829623 -0.326556 -1.595451 0 -4.002283 0.866509 -1.092185 0 3.787389 0.665675 0.003041 0 -2.545095 3.274214 -0.023188 0 4.484833 -0.405052 0.869743 0 4.386426 -1.776876 0.238395 0 -5.212237 -1.281239 0.224027 0 3.786917 -2.831518 0.935007 0 4.893773 -1.998859 -1.04986 0 3.692764 -4.096691 0.350811 0 4.804946 -3.263782 -1.628461 0 6.182602 1.008175 1.719684 0 4.202728 -4.314648 -0.929872 0 -6.580198 -1.642168 2.342338 0 2.018069 0.210905 0.945734 0 0.440108 1.332239 -2.438407 0 2.273004 2.312108 -1.120252 0 -1.871374 -0.329326 -2.691356 0 -2.379516 -1.212005 -1.261818 0 -4.36085 0.138922 -1.821475 0 -4.438374 1.84256 -1.284507 0 4.046053 -0.407996 1.870979 0 3.396743 -2.665541 1.935279 0 5.353831 -1.178805 -1.592021 0 3.226095 -4.909553 0.898606 0 5.202283 -3.429652 -2.625175 0 7.270436 1.158626 1.725482 0 4.132476 -5.298831 -1.383054 0 -5.806495 -1.459659 3.091399 0 -7.188144 -0.744207 2.214991 0 -7.20976 -2.472 2.658664