Gaussian 16 25-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 103 103 499 (6D, 7F) 6-31G(d,p) 135 C1[X(C13H21N5O7S)] 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 370.2333999999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;9;10;11;12;13;2;3;4;5;6;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5182,-1.1593,.0017;4.4329,.1791,-.2985;3.1555,1.4999,1.8125;-1.3398,2.3008,-1.0907;-2.6438,-.7562,-.2766;6.7306,-.5829,-.6063;4.9061,-2.2889,-.7275;5.5419,-1.3071,1.4693;1.1408,.6421,.9045;3.1407,-.1124,.1241;-1.4753,1.3792,.9969;-6.79,-.6233,-1.2487;-2.8356,1.1735,.927;2.1259,-.5161,-.877;.7334,1.8339,.0871;.9542,-.6026,.0976;1.8389,.5812,-1.9164;1.5164,1.9407,-1.2473;2.5797,.7476,1.0522;-.791,1.8482,-.0975;-4.8723,.0329,.2207;-5.3681,-.9795,1.2799;-5.2994,-.3928,-1.1882;-6.8837,-1.1902,1.1722;-7.2936,-1.6249,-.2294;-3.3444,.1064,.241;-.9595,.8699,1.7063;-7.2813,.2675,-1.121;-7.0378,-.9421,-2.1899;-3.429,1.9306,1.2395;2.413,-1.466,-1.3273;.9654,2.7145,.6975;1.041,-1.4651,.7631;-.0281,-.6201,-.3755;2.692,.7043,-2.5904;.9964,.2386,-2.5278;.958,2.5812,-1.9331;2.4578,2.4552,-1.0303;-5.294,1.0202,.4425;-4.8455,-1.9314,1.1309;-5.1104,-.6183,2.2791;-4.8183,-1.3309,-1.4668;-5.0641,.3644,-1.9368;-7.2103,-1.9654,1.871;-7.4172,-.2719,1.4459;-8.3752,-1.6833,-.3526;-6.8511,-2.5844,-.5052; 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 499 A 499 A 899 499 2692.9055284873 47 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 0 370.2333999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;9;10;11;12;13;2;3;4;5;6;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5182,-1.1593,.0017;4.433,.1791,-.2985;3.1555,1.4999,1.8125;-1.3398,2.3008,-1.0907;-2.6438,-.7562,-.2766;6.7305,-.5829,-.6063;4.9061,-2.2889,-.7274;5.5418,-1.3071,1.4693;1.1408,.6421,.9045;3.1407,-.1124,.1241;-1.4753,1.3792,.9969;-6.79,-.6233,-1.2487;-2.8356,1.1735,.927;2.1259,-.516,-.877;.7334,1.8339,.0871;.9542,-.6026,.0976;1.8389,.5812,-1.9164;1.5164,1.9407,-1.2473;2.5797,.7476,1.0522;-.791,1.8482,-.0975;-4.8723,.0329,.2207;-5.3681,-.9795,1.2799;-5.2994,-.3928,-1.1882;-6.8837,-1.1902,1.1722;-7.2936,-1.6249,-.2294;-3.3444,.1064,.241;-.9595,.8699,1.7063;-7.2813,.2674,-1.121;-7.0378,-.9421,-2.1899;-3.429,1.9306,1.2395;2.413,-1.466,-1.3273;.9654,2.7145,.6975;1.041,-1.4651,.7631;-.0281,-.6201,-.3755;2.692,.7043,-2.5904;.9965,.2386,-2.5278;.958,2.5812,-1.9331;2.4578,2.4552,-1.0303;-5.294,1.0202,.4425;-4.8455,-1.9314,1.1309;-5.1104,-.6183,2.2791;-4.8183,-1.3309,-1.4668;-5.0641,.3644,-1.9368;-7.2103,-1.9654,1.871;-7.4172,-.2719,1.4459;-8.3753,-1.6833,-.3526;-6.8511,-2.5844,-.5052; 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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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|25 C 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 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|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 1.99860 1.98826 1.98858 1.98837 1.98890 1.32501 0.83271 0.81509 0.85127 -0.07684 0.15746 0.18506 0.16161 0.04819 0.04128 0.08484 0.13376 0.13453 0.13281 1.99266 0.92323 0.73089 0.99592 1.10409 1.02817 0.37179 0.61101 0.68301 0.01982 -0.00248 -0.01525 0.01126 0.00720 0.00354 1.99234 0.90090 1.05779 0.90339 0.91261 1.06905 0.60529 0.53823 0.53056 -0.01333 -0.00684 -0.00721 0.00533 0.00578 0.00628 1.99237 0.89862 1.07644 0.87081 0.92874 1.06814 0.63370 0.56006 0.49962 -0.01334 -0.01002 -0.00473 0.00290 0.00682 0.00736 1.99241 0.90072 1.03823 0.93962 0.88965 1.08882 0.57406 0.52848 0.54856 -0.01108 -0.00729 -0.00984 0.00718 0.00504 0.00543 1.99266 0.92074 0.87117 0.98096 1.00683 0.98840 0.49553 0.65141 0.64639 0.00829 -0.00583 -0.00656 0.00665 0.00689 0.00279 1.99263 0.91378 0.97845 0.89299 0.99161 1.01077 0.65460 0.53026 0.63066 -0.00683 0.00415 -0.00652 0.00593 0.00335 0.00681 1.99264 0.91858 1.01549 1.02026 0.82153 1.00396 0.69416 0.69088 0.40503 -0.01117 -0.01132 0.01502 0.00030 0.00798 0.00797 1.99208 0.77820 0.81640 0.72947 0.91399 0.97693 0.43721 0.31663 0.56581 -0.00058 -0.00162 -0.01945 0.00523 0.00468 0.01240 1.99179 0.78094 0.68698 0.95715 0.82469 0.80563 0.21562 0.51794 0.37037 0.01326 -0.01797 -0.00486 0.01443 0.02005 0.00683 1.99159 0.76667 0.69237 0.98112 0.88018 0.80332 0.21697 0.61003 0.43300 0.00900 -0.02047 -0.00714 0.00885 0.01528 0.00427 1.99170 0.78309 0.84885 0.84252 0.84385 0.85344 0.43451 0.44540 0.44514 -0.00384 -0.00880 -0.00681 0.01056 0.00690 0.00439 1.99158 0.76497 0.73673 0.84946 0.96260 0.80175 0.28953 0.39755 0.59787 0.00692 -0.00683 -0.01994 0.01915 0.00917 0.00395 1.99267 0.68983 0.64718 0.73392 0.68635 0.54360 0.16485 0.29011 0.17776 -0.00784 -0.00423 -0.00410 0.00774 0.01814 0.01375 1.99272 0.68770 0.67912 0.67024 0.71003 0.55041 0.22640 0.23933 0.24656 0.00075 -0.00372 -0.00417 0.00628 0.00750 0.01575 1.99247 0.68963 0.73256 0.65827 0.69517 0.56713 0.26242 0.22423 0.25681 -0.00282 -0.00312 -0.01076 0.00460 0.01044 0.01553 1.99227 0.68436 0.71817 0.68231 0.70082 0.57491 0.31402 0.23234 0.26783 -0.00996 -0.00514 -0.00919 0.00550 0.01114 0.00943 1.99232 0.68200 0.71855 0.70436 0.68196 0.59356 0.30732 0.29039 0.24758 -0.00915 -0.00683 -0.00704 0.00831 0.00813 0.00803 1.99228 0.72202 0.68367 0.62886 0.65906 0.20603 0.04342 0.12912 0.13799 0.01107 -0.00200 0.00069 0.02070 0.02524 0.01872 1.99219 0.73191 0.75495 0.53416 0.67083 0.32010 0.09880 0.22355 0.02713 0.00545 -0.02005 0.01115 0.01174 0.03115 0.02082 1.99259 0.68145 0.71568 0.71341 0.67632 0.60098 0.28610 0.27530 0.22125 -0.00098 -0.00526 -0.00282 0.00666 0.00602 0.00784 1.99227 0.68166 0.68448 0.70887 0.71066 0.60377 0.21728 0.29542 0.29358 -0.00522 -0.00813 -0.00543 0.00816 0.00497 0.00667 1.99226 0.69596 0.54494 0.77098 0.75398 0.58475 0.10343 0.36857 0.28318 0.00006 -0.00741 -0.00423 0.00667 0.00584 0.00988 1.99225 0.68103 0.70994 0.72480 0.67880 0.60944 0.25587 0.33564 0.22544 -0.00561 -0.00929 -0.00619 0.00861 0.00655 0.00727 1.99225 0.69530 0.73992 0.66033 0.66683 0.58551 0.31095 0.24420 0.20438 -0.00517 -0.00668 -0.00406 0.00607 0.00711 0.01400 1.99211 0.72701 0.72780 0.67277 0.57751 0.27881 0.06512 0.05945 0.18587 0.01112 0.00977 -0.01257 0.02230 0.01240 0.02043 0.49637 0.16808 0.00724 0.00908 0.01019 0.50091 0.13201 0.00635 0.01234 0.00421 0.50013 0.12167 0.00457 0.00520 0.01327 0.51635 0.17631 0.00655 0.01083 0.00797 0.53291 0.31535 0.00255 0.00680 0.00270 0.53008 0.30063 0.00267 0.00528 0.00390 0.53502 0.32202 0.00222 0.00528 0.00396 0.53675 0.34042 0.00696 0.00190 0.00324 0.53051 0.32158 0.00573 0.00216 0.00410 0.53623 0.36703 0.00524 0.00268 0.00401 0.53131 0.34200 0.00413 0.00401 0.00424 0.53124 0.31126 0.00628 0.00340 0.00238 0.53589 0.34169 0.00294 0.00658 0.00240 0.52696 0.30556 0.00361 0.00613 0.00226 0.52920 0.30603 0.00251 0.00274 0.00685 0.52174 0.26112 0.00346 0.00610 0.00240 0.52809 0.27019 0.00198 0.00502 0.00480 0.52599 0.29541 0.00263 0.00493 0.00462 0.53082 0.32780 0.00343 0.00584 0.00270 0.53118 0.28537 0.00801 0.00188 0.00180 0.52821 0.27493 0.00297 0.00668 0.00193 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 S O O O O O O O N N N N N 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 1.220511 -0.464843 -0.500164 -0.517503 -0.489985 -0.566310 -0.602623 -0.571311 -0.527399 -0.182847 -0.385040 -0.490893 -0.404452 0.050269 -0.024888 -0.092560 -0.168796 -0.219486 0.723140 0.586119 -0.174539 -0.189009 -0.108864 -0.214547 -0.110938 0.650101 0.309038 0.344181 0.355173 0.281986 0.139688 0.157445 0.131503 0.110729 0.135925 0.084816 0.114320 0.145445 0.110508 0.155487 0.152668 0.205172 0.189913 0.166416 0.129410 0.171753 0.185281 -0.00000 54.8678 0.7375 3.5467 54.9872 -90.5578 -163.0563 -154.8513 -42.1629 8.1139 -2.5159 45.5974 -26.9012 -18.6962 -42.1629 8.1139 -2.5159 2310.4844 2.3323 26.9384 102.4712 -21.8315 183.6090 122.5092 -13.8789 -9.2012 -38.2962 -12146.8946 -1640.0385 -1054.2066 -1762.5648 1256.0588 -175.1638 -23.8986 64.2120 -12.4810 -3066.0295 -2771.1381 -469.4876 -59.2484 -14.4593 -69.9275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1706.3613482 RMSD=5.183e-09 Dipole=-21.586646,0.2901712,-1.3953975 Quadrupole=33.9005365,-20.0003805,-13.9001561,31.3470584,6.0325173,1.8704932 PG=C01 [X(C13H21N5O7S1)] 0 5.518195 -1.159293 0.001694 0 4.432953 0.179097 -0.298509 0 3.155486 1.499916 1.812493 0 -1.339833 2.300808 -1.090666 0 -2.643801 -0.756186 -0.276618 0 6.730549 -0.582908 -0.606341 0 4.906064 -2.288943 -0.727449 0 5.541847 -1.30709 1.469329 0 1.140821 0.642094 0.904533 0 3.14068 -0.112375 0.124108 0 -1.47532 1.379157 0.996896 0 -6.78999 -0.623262 -1.24867 0 -2.835613 1.173514 0.926968 0 2.125912 -0.516045 -0.877022 0 0.733388 1.83393 0.087067 0 0.954222 -0.602599 0.097595 0 1.838944 0.581202 -1.916447 0 1.51644 1.940736 -1.247314 0 2.579697 0.747626 1.052199 0 -0.790971 1.848209 -0.097497 0 -4.872286 0.032898 0.220716 0 -5.368128 -0.979539 1.279907 0 -5.299375 -0.392815 -1.188208 0 -6.883695 -1.190157 1.172244 0 -7.293564 -1.624902 -0.229428 0 -3.344415 0.106399 0.241044 0 -0.959543 0.869935 1.706287 0 -7.281347 0.267449 -1.121025 0 -7.037762 -0.942132 -2.189911 0 -3.429004 1.930564 1.239465 0 2.413008 -1.46597 -1.327272 0 0.965375 2.714501 0.697452 0 1.041012 -1.465079 0.763104 0 -0.02809 -0.620121 -0.375522 0 2.691998 0.704314 -2.590397 0 0.996453 0.23858 -2.527755 0 0.958041 2.581245 -1.933066 0 2.45777 2.455238 -1.030321 0 -5.294035 1.020185 0.44245 0 -4.845473 -1.931369 1.130873 0 -5.110417 -0.618288 2.279078 0 -4.818266 -1.33089 -1.466778 0 -5.064076 0.364445 -1.936815 0 -7.210313 -1.965415 1.87104 0 -7.417233 -0.271925 1.445875 0 -8.375255 -1.683293 -0.352564 0 -6.851125 -2.584386 -0.505173