Gaussian 16 10-Dec-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 42 42 117 117 512 (6D, 7F) 6-31G(d,p) 120 C1[X(C14H13N8O4S3)] 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 440.3959999999998 -1 1 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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 512 A 512 A 975 512 3109.5500202030 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 0 440.3959999999998 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399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 1 S 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5XX|5YY|5ZZ|5XY|5XZ|5YZ|2 S 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5XX|5YY|5ZZ|5XY|5XZ|5YZ|3 S 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5XX|5YY|5ZZ|5XY|5XZ|5YZ|4 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|5 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|6 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|7 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|8 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|9 N 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|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 1.99862 1.98837 1.98740 1.98816 1.99162 1.40295 0.85788 0.93673 1.22313 0.48851 0.18505 0.25023 0.62357 0.00980 0.00406 -0.02210 0.02108 0.00783 0.00522 1.99863 1.98866 1.99007 1.98742 1.98908 1.44084 1.09635 0.87065 0.99970 0.45483 0.44484 0.19569 0.28134 -0.01447 0.00732 0.00245 0.01398 0.01214 0.01318 1.99863 1.98821 1.98985 1.98793 1.98935 1.42306 1.06232 0.91411 1.05491 0.44605 0.40196 0.20382 0.29832 -0.00970 0.00245 -0.00575 0.01151 0.01528 0.03020 1.99235 0.90713 1.07694 0.88913 0.90298 1.04232 0.64961 0.52510 0.47860 -0.01434 -0.00722 -0.00125 0.00214 0.00575 0.00875 1.99250 0.89256 0.98632 0.95852 0.93031 1.05398 0.60116 0.54917 0.63891 -0.01097 -0.00663 -0.01329 0.00798 0.00258 0.00535 1.99245 0.89029 0.89081 1.07829 0.90897 1.06154 0.48492 0.69396 0.61142 -0.00196 -0.01603 -0.01004 0.00408 0.00747 0.00126 1.99244 0.90111 1.02084 0.94814 0.90513 1.06316 0.59328 0.56494 0.51959 -0.00984 -0.00973 -0.00609 0.00547 0.00660 0.00508 1.99176 0.77563 0.81760 0.87255 0.83774 0.91293 0.31250 0.50163 0.43852 0.01097 -0.01656 -0.01196 0.01015 0.01318 0.00439 1.99159 0.76335 0.80931 0.87231 0.88512 0.84767 0.31373 0.49867 0.52644 0.00177 -0.01147 -0.01512 0.00808 0.00681 0.00521 1.99167 0.79257 0.83468 0.80579 0.88718 0.77290 0.32076 0.31240 0.51086 0.00948 0.00401 -0.01751 0.01564 0.00964 0.01121 1.99251 0.85718 0.86550 0.75478 0.70118 0.90097 0.30848 0.27697 0.38217 0.00238 0.00035 -0.01167 0.01256 0.01167 0.01240 1.99230 0.82133 0.79987 0.70893 0.86692 0.95248 0.46646 0.25960 0.41026 -0.01610 0.00259 -0.01038 0.01226 0.00775 0.01123 1.99240 0.83345 0.94170 0.70385 0.71444 0.98428 0.50283 0.22722 0.42896 -0.01529 -0.00076 -0.01403 0.01904 0.01038 0.00689 1.99252 0.85776 0.72975 0.85246 0.73049 0.90898 0.18564 0.38004 0.43270 0.00720 -0.00539 -0.01542 0.01744 0.01408 0.00912 1.99237 0.82809 0.71368 0.77177 0.87396 0.95303 0.35971 0.34082 0.42593 -0.00860 -0.00215 -0.01166 0.00954 0.00990 0.01006 1.99234 0.69471 0.66590 0.62624 0.73158 0.55840 0.24478 0.22147 0.29410 -0.00662 0.00357 0.00273 0.01055 0.01095 0.01178 1.99269 0.69044 0.73385 0.65994 0.68712 0.57249 0.22328 0.22715 0.25151 0.00032 -0.00453 -0.00943 0.01425 0.01613 0.01084 1.99218 0.72585 0.66626 0.59934 0.68773 0.28946 0.15328 0.19528 0.04452 -0.01061 -0.01311 0.01181 0.01740 0.03997 0.02139 1.99192 0.72591 0.65293 0.74977 0.62726 0.45295 0.05162 0.15468 0.34207 0.00743 0.00029 -0.01708 0.01466 0.00844 0.00596 1.99195 0.69931 0.71200 0.69448 0.66047 0.48353 0.15392 0.15561 0.40248 0.00275 -0.00183 -0.01862 0.01107 0.00587 0.00559 1.99224 0.68584 0.62781 0.71936 0.71556 0.66858 0.29842 0.33434 0.34333 -0.00374 -0.00389 -0.00443 0.00972 0.00463 0.00536 1.99221 0.69170 0.69389 0.75398 0.61093 0.66735 0.29762 0.36688 0.30250 -0.00199 -0.00711 -0.00687 0.00658 0.00969 0.00585 1.99210 0.71457 0.68923 0.67890 0.56761 0.29792 0.05143 0.13107 0.27296 0.01544 0.00720 -0.02070 0.03826 0.02328 0.01863 1.99195 0.72622 0.70543 0.63609 0.63383 0.27298 0.03514 0.17995 0.15421 0.01627 -0.00932 -0.00510 0.02136 0.02459 0.01617 1.99217 0.69284 0.64322 0.73816 0.72976 0.55999 0.20801 0.28382 0.29726 -0.00238 -0.00673 -0.00587 0.01305 0.00887 0.00843 1.99207 0.72703 0.60146 0.70418 0.66240 0.54976 0.35452 0.23515 0.22591 -0.01203 0.00890 0.00215 0.01023 0.01194 0.01491 1.99158 0.73269 0.67902 0.75173 0.63563 0.30990 0.09903 0.13136 0.30680 0.00413 0.00289 -0.01922 0.01932 0.01276 0.00834 1.99193 0.72662 0.66320 0.68459 0.65635 0.45388 0.29399 0.22450 0.19715 -0.01090 0.00126 0.00061 0.00938 0.01071 0.01581 1.99195 0.68676 0.71179 0.69276 0.73063 0.61158 0.31216 0.28580 0.34297 -0.00625 -0.00831 -0.00893 0.00624 0.00211 0.00883 0.51376 0.18062 0.00725 0.00826 0.01043 0.53585 0.31584 0.00193 0.00225 0.00768 0.52674 0.29576 0.00506 0.00372 0.00373 0.52964 0.32535 0.00229 0.00230 0.00746 0.52209 0.29907 0.00480 0.00519 0.00268 0.52857 0.32048 0.00312 0.00447 0.00492 0.52040 0.28686 0.00243 0.00828 0.00243 0.52675 0.29360 0.00378 0.00578 0.00226 0.52829 0.29605 0.00167 0.00322 0.00696 0.52967 0.30252 0.00175 0.00829 0.00321 0.52747 0.33293 0.00277 0.00344 0.00582 0.52780 0.33433 0.00722 0.00235 0.00246 0.52479 0.32099 0.00237 0.00395 0.00564 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 S S O O O O N N N N N N N N 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 0.051896 0.227302 0.197485 -0.457990 -0.588467 -0.597421 -0.500131 -0.471031 -0.503470 -0.261264 -0.067421 -0.285482 -0.335343 -0.097367 -0.266446 -0.062486 -0.066049 0.579248 0.231199 0.041397 -0.393139 -0.383209 0.522100 0.600219 -0.160623 -0.088582 0.334024 0.080926 -0.360076 0.279692 0.136445 0.164997 0.132964 0.166172 0.138434 0.179597 0.167831 0.163827 0.154560 0.127571 0.125847 0.142262 -1.00000 0.8984 -10.4837 -1.3152 10.6040 -277.8375 -265.5898 -188.7116 -48.7716 20.5677 24.4588 -33.7912 -21.5435 55.3347 -48.7716 20.5677 24.4588 613.3456 -231.7958 -5.3418 57.2772 173.9327 -166.4108 -39.3680 2.0810 14.6177 16.8959 -27963.6495 -6336.2961 -973.9233 -2650.3244 824.3900 -788.7660 188.2151 14.2019 28.5988 -5332.9200 -3864.8612 -1061.5328 349.3446 10.2111 55.7607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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=-2474.7864937 RMSD=4.334e-09 Dipole=-0.7861715,3.1922439,2.5683595 Quadrupole=-14.8728612,31.4958694,-16.6230082,-11.7639987,-36.9664579,-30.3276333 PG=C01 [X(C14H13N8O4S3)] 0 -0.24389 -0.29616 1.252364 0 -4.45483 -0.304669 -1.510493 0 -6.414113 1.791261 -0.472343 0 1.383258 -0.798369 -2.848436 0 -0.730511 -3.104069 -3.292134 0 -2.680176 -1.954158 -3.291219 0 4.600439 -0.72858 0.648139 0 0.093874 -1.704457 -1.05149 0 2.598581 0.139091 -0.036125 0 5.519271 1.720896 1.500349 0 5.4374 2.144649 2.782267 0 -5.181141 0.16837 1.101291 0 7.486004 1.479856 2.378491 0 6.618017 2.000646 3.290953 0 -5.96118 0.959788 1.91611 0 0.665063 -1.563242 0.285566 0 2.001602 -1.117636 -0.389114 0 1.184195 -1.158956 -1.710559 0 -1.271058 -1.833072 -1.369897 0 -2.192621 -1.575354 -0.41172 0 -1.88175 -1.10123 0.995429 0 -3.659801 -1.773221 -0.670617 0 -1.587245 -2.339746 -2.792299 0 3.871067 0.231388 0.435808 0 4.351923 1.67884 0.64207 0 -5.297421 0.46433 -0.165829 0 6.78012 1.308263 1.277107 0 -6.655439 1.852073 1.273193 0 -7.567576 2.836312 1.931153 0 2.063649 0.984889 -0.183874 0 0.696444 -2.500978 0.844748 0 2.773191 -1.886404 -0.325015 0 -1.972034 -1.933651 1.703703 0 -2.623265 -0.355552 1.297543 0 -4.216649 -1.934589 0.253535 0 -3.841711 -2.580805 -1.373971 0 3.585082 2.299649 1.107585 0 4.60211 2.114039 -0.329605 0 7.131924 0.911899 0.337916 0 -7.254785 3.864559 1.725826 0 -8.59634 2.72267 1.576421 0 -7.544489 2.66824 3.009381