Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 26-Aug-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 19 19 41 41 189 (5D, 7F) def2SVP 51 51 C1[X(C7H9NOS)] C1[X(C7H9NOS)] RB3LYP def2SVP FOpt # opt freq b3lyp scrf=(smd,solvent=dmso) def2svp em=gd3bj 146.146 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;13;12;7;8;9;10;11;15;16;17;19/rA:19nC0C0C0C0C0C0H0H0H0H0H0S0O0C0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.3769,1.2551,-.0451;.9783,1.2307,-.0622;.3277,-.0039,-.0335;1.0412,-1.2071,.0265;2.4348,-1.1667,.0434;3.103,.0631,.0072;2.8965,2.2151,-.0729;.4225,2.167,-.1021;.5105,-2.1602,.0534;3.0017,-2.099,.0863;4.1948,.0905,.0214;-1.4537,-.1586,.0123;-1.8496,-.6818,1.3566;-2.0979,1.5222,-.0444;-1.7924,2.0035,-.9812;-3.1894,1.3925,-.0171;-1.7602,2.0789,.8391;-1.7742,-.9652,-1.2733;-2.7926,-1.1005,-1.3148; /home/william/g16/g16 Output=/home/william/Working/P11_heteroArom/Proton Affinity/of_smd_b3lyp/dmso/sulfonamidePh.log mem=110GB # opt freq b3lyp scrf=(smd,solvent=dmso) def2svp em=gd3bj 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=21,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=21,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 18 2 6 7 3 8 4 12 5 9 6 10 11 13 14 18 15 16 17 19 1.3989 1.3967 1.092 1.3958 1.0895 1.4002 1.7886 1.3943 1.0912 1.4001 1.0921 1.0922 1.4959 1.801 1.5511 1.0966 1.0995 1.0975 1.0282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 18 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 18 14 18 18 15 16 17 16 17 17 19 120.3579 119.3889 120.2532 118.7602 119.7021 121.537 121.5644 122.77 115.5971 119.0062 120.2508 120.742 120.1476 119.6427 120.2096 120.1599 119.9239 119.9161 108.4755 105.9452 103.273 105.0679 120.5484 112.6624 109.6845 104.1375 109.7569 110.4561 112.2885 110.2057 107.8526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 18 18 18 3 13 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 18 18 18 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 18 13 14 18 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 19 19 19 -0.346 179.9407 179.6611 -0.0522 -0.0257 -179.926 179.9672 0.0669 0.7109 177.5669 -179.5813 -2.7252 -0.6901 179.6654 -177.7591 2.5965 -110.528 1.838 120.4655 66.5019 178.8678 -62.5047 0.3009 -179.7738 179.9435 -0.1311 0.0485 179.9488 -179.8764 0.0238 61.6541 179.8756 -62.1598 176.3773 -65.4012 52.5634 -50.5589 67.6626 -174.3728 179.6944 58.5436 -66.454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 199 A 189 A 325 199 621.1994097943 19 1.00e+00 60 F Berny optimization. local minimum Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00326 0.00675 0.01494 0.02058 0.02103 0.02122 0.02138 0.02182 0.02236 0.02327 0.02437 0.05447 0.05829 0.07981 0.09386 0.13171 0.14438 0.15611 0.15806 0.16000 0.16005 0.16037 0.16053 0.16334 0.17165 0.18564 0.22003 0.22144 0.23833 0.24608 0.25585 0.27698 0.29708 0.33808 0.34097 0.34274 0.34566 0.34580 0.34611 0.34892 0.35842 0.42088 0.42547 0.43429 0.45747 0.46018 0.46405 0.47257 0.60299 1.11998 -1.56914696e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.64054 2.64254 2.06434 2.63769 2.06175 2.64061 3.38658 2.63858 2.06075 2.64519 2.06445 2.06484 2.81101 3.41762 2.93286 2.07432 2.07940 2.07545 1.94110 2.09536 2.08989 2.09793 2.07398 2.11957 2.08960 2.12754 2.05075 2.10472 2.07148 2.09442 2.11724 2.09753 2.08876 2.09689 2.10049 2.09171 2.09099 1.89561 1.80665 1.81000 1.84092 2.13462 1.94971 1.90427 1.84882 1.89957 1.93470 1.94742 1.92600 1.88853 0.00140 3.13368 -3.13677 -0.00448 -0.00166 -3.14116 3.13649 -0.00301 -0.00042 -3.12161 -3.13286 0.02913 -0.00032 3.13091 3.12025 -0.03170 -0.27792 1.67245 -2.57294 2.88379 -1.44903 0.58877 0.00008 3.13836 -3.13101 0.00727 0.00091 3.14041 -3.13736 0.00215 1.04952 3.13309 -1.07921 3.03961 -1.16000 0.91088 -0.88737 1.19620 -3.01610 -2.93616 1.20242 -1.00139 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00004 -0.00002 -0.00006 0.00000 0.00007 -0.00004 -0.00002 0.00001 0.00004 -0.00002 -0.00000 0.00001 0.00005 -0.00006 -0.00002 0.00003 0.00007 0.00006 0.00003 -0.00003 -0.00006 -0.00002 0.00008 -0.00007 0.00004 0.00011 0.00009 0.00001 -0.00002 -0.00014 -0.00013 -0.00021 -0.00004 -0.00003 -0.00011 -0.00011 0.00001 -0.00009 0.00003 0.00003 0.00006 -0.00009 -0.00006 -0.00005 -0.00009 -0.00005 -0.00001 -0.00005 -0.00002 0.00005 0.00001 0.00004 0.00034 0.00029 0.00027 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00005 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00003 0.00003 -0.00008 -0.00002 0.00005 -0.00000 0.00010 0.00005 0.00003 0.00003 -0.00003 -0.00003 -0.00005 0.00007 -0.00005 0.00007 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00007 0.00002 -0.00006 -0.00010 -0.00007 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00004 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00006 -0.00005 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00008 -0.00007 -0.00006 0.00000 0.00008 -0.00006 -0.00001 -0.00001 0.00004 -0.00002 -0.00000 0.00001 0.00010 -0.00009 0.00002 -0.00006 0.00005 0.00010 0.00003 0.00007 -0.00000 0.00001 0.00011 -0.00010 0.00000 0.00006 0.00016 -0.00004 0.00006 -0.00013 -0.00012 -0.00024 -0.00003 -0.00002 -0.00014 -0.00005 0.00003 -0.00015 -0.00007 -0.00004 0.00004 -0.00011 -0.00004 -0.00006 -0.00010 -0.00007 0.00001 -0.00004 -0.00001 0.00007 0.00003 0.00006 0.00040 0.00028 0.00026 2.64054 2.64256 2.06434 2.63770 2.06175 2.64060 3.38654 2.63860 2.06075 2.64519 2.06444 2.06484 2.81107 3.41756 2.93281 2.07434 2.07942 2.07544 1.94110 2.09536 2.08990 2.09792 2.07396 2.11960 2.08959 2.12756 2.05077 2.10467 2.07147 2.09440 2.11727 2.09753 2.08875 2.09690 2.10050 2.09169 2.09100 1.89570 1.80658 1.80994 1.84093 2.13469 1.94966 1.90426 1.84881 1.89961 1.93468 1.94742 1.92601 1.88863 0.00131 3.13370 -3.13682 -0.00443 -0.00155 -3.14113 3.13656 -0.00301 -0.00041 -3.12150 -3.13296 0.02913 -0.00026 3.13107 3.12021 -0.03165 -0.27805 1.67233 -2.57318 2.88376 -1.44905 0.58863 0.00003 3.13839 -3.13116 0.00720 0.00087 3.14045 -3.13747 0.00211 1.04946 3.13299 -1.07928 3.03962 -1.16004 0.91087 -0.88730 1.19623 -3.01604 -2.93576 1.20270 -1.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.000963 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.065859e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 18 2 6 7 3 8 4 12 5 9 6 10 11 13 14 18 15 16 17 19 1.3973 1.3984 1.0924 1.3958 1.091 1.3974 1.7921 1.3963 1.0905 1.3998 1.0925 1.0927 1.4875 1.8085 1.552 1.0977 1.1004 1.0983 1.0272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 18 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 18 14 18 18 15 16 17 16 17 17 19 120.0552 119.7421 120.2025 118.83 121.4424 119.7254 121.899 117.4991 120.5915 118.687 120.0013 121.3089 120.1796 119.6774 120.1427 120.3492 119.8461 119.8046 108.6105 103.5137 103.7053 105.4771 122.3045 111.7104 109.1069 105.9296 108.8372 110.8504 111.5791 110.3514 108.2049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 18 18 18 3 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 18 18 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 18 13 14 18 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 19 19 0.0801 179.5468 -179.7236 -0.2569 -0.0949 -179.9754 179.7079 -0.1726 -0.0238 -178.8552 -179.4999 1.6688 -0.0185 179.3877 178.7773 -1.8165 -15.9237 95.8243 -147.4186 165.2289 -83.0231 33.7339 0.0045 179.8148 -179.3936 0.4168 0.0519 179.9325 -179.7575 0.123 60.1332 179.5129 -61.8342 174.157 -66.4632 52.1897 -50.8424 68.5373 -172.8097 -168.2294 68.8937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.146 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;13;12;7;8;9;10;11;15;16;17;19/rA:19nC0C0C0C0C0C0H0H0H0H0H0S0O0C0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.3769,1.2551,-.0451;.9783,1.2307,-.0622;.3277,-.0039,-.0335;1.0412,-1.2071,.0265;2.4348,-1.1667,.0434;3.103,.0631,.0072;2.8965,2.2151,-.0729;.4225,2.167,-.1021;.5105,-2.1602,.0534;3.0017,-2.099,.0863;4.1948,.0905,.0214;-1.4536,-.1586,.0123;-1.8496,-.6818,1.3566;-2.0979,1.5222,-.0444;-1.7924,2.0035,-.9812;-3.1894,1.3925,-.0171;-1.7602,2.0789,.8391;-1.7742,-.9652,-1.2733;-2.7926,-1.1005,-1.3148; 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0.000000 1.397313 0.000000 2.404527 1.395805 0.000000 2.808255 2.441755 1.397352 0.000000 2.427520 2.805458 2.403190 1.396277 0.000000 1.398373 2.421808 2.770769 2.423641 1.399776 0.000000 1.092403 2.158782 3.396874 3.900649 3.417795 2.164651 0.000000 2.175623 1.091033 2.156116 3.421924 3.896249 3.419998 2.508444 0.000000 3.898573 3.423114 2.160016 1.090504 2.172851 3.420224 4.990952 4.309961 0.000000 3.417220 3.897909 3.395863 2.157203 1.092457 2.165323 4.319616 4.988690 2.503923 0.000000 2.161065 3.410789 3.863434 3.411694 2.161882 1.092665 2.491706 4.324466 4.323028 2.491466 0.000000 4.038501 2.733109 1.792101 2.777239 4.066534 4.562272 4.891800 2.838098 2.916921 4.933975 5.654876 0.000000 4.328449 2.939242 2.669428 3.947382 5.061902 5.214175 4.923516 2.481051 4.293833 6.042248 6.270758 1.487525 0.000000 4.815412 3.638955 2.827918 3.547640 4.745232 5.271884 5.621874 3.708349 3.553543 5.515434 6.310650 1.808526 2.630455 0.000000 4.986278 4.005266 3.000425 3.272786 4.420934 5.156474 5.887246 4.335368 3.068824 5.020231 6.143994 2.403187 3.559143 1.097685 0.000000 5.826853 4.575627 3.773674 4.511960 5.775470 6.334241 6.598416 4.491762 4.381588 6.518439 7.386102 2.360921 2.872407 1.100372 1.809850 0.000000 4.519921 3.415832 3.012160 3.892947 4.886495 5.147535 5.174900 3.329683 4.156260 5.737735 6.131570 2.399926 2.804038 1.098280 1.816015 1.804890 0.000000 4.980550 3.849236 2.634065 2.991000 4.353806 5.182146 5.936574 4.153691 2.629825 4.984527 6.239091 1.552002 2.662518 2.784970 2.963847 3.047869 3.691360 0.000000 5.916456 4.712178 3.548007 3.948079 5.330050 6.170999 6.843300 4.877622 3.484951 5.925453 7.235468 2.111853 2.960892 2.910119 3.147644 2.789021 3.912364 1.027185 0.000000 C7H9NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.146 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;13;12;7;8;9;10;11;15;16;17;19/rA:19nC0C0C0C0C0C0H0H0H0H0H0S0O0C0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.393,1.2092,.0001;.998,1.2086,.08;.3248,-.0141,.0879;1.0057,-1.2324,.0178;2.3996,-1.2175,-.0626;3.0909,-.0004,-.072;2.9352,2.1575,-.0026;.4312,2.1386,.1446;.4491,-2.17,.0362;2.9484,-2.1606,-.1151;4.1818,.0041,-.134;-1.4654,.0273,.1597;-1.8921,1.3874,.5848;-1.9613,-.1143,-1.5737;-1.5808,-1.0603,-1.9802;-3.0616,-.1018,-1.5751;-1.5688,.7498,-2.1265;-1.8306,-1.2468,.9672;-2.8427,-1.4008,.8833; 2.4396239 0.8204492 0.7207295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 1 1 1 1 1 16 8 6 1 1 1 7 1 0.000046597 -0.000068581 0.000130872 0.000513817 -0.000529771 0.000029590 -0.000084504 0.000553051 -0.001448018 0.000314808 0.000345767 -0.000051132 -0.000145393 0.000141464 0.000047363 -0.000018074 0.000063624 -0.000009414 0.000197230 0.000197906 -0.000003235 -0.000039749 0.000106607 -0.000070062 -0.000213291 -0.000077279 -0.000103317 0.000174459 -0.000206319 -0.000000772 0.000242868 0.000002559 -0.000022650 -0.003822108 -0.005140848 0.012214152 0.001929631 0.002939316 -0.006959470 0.000830685 0.000359061 -0.001384511 -0.000333305 0.000679182 -0.000233880 -0.000096252 0.000034419 0.000041448 -0.000116347 0.000163194 0.000067337 0.000518259 0.000730241 -0.002308332 0.000100668 -0.000293594 0.000064026 0.012214152 0.002152962 7 -799.870142911 PT7409S 2025-08-26T12:39:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H H H H H S O C H H H N H -0.003238 0.005930 -0.051267 0.032648 -0.005706 0.025494 0.020008 0.023608 0.010138 0.021633 0.020002 0.597844 -0.554303 -0.017880 0.080145 0.084825 0.084011 -0.505850 0.131957 -0.00000 -89.03308 -19.10121 -14.28566 -10.21860 -10.20677 -10.20577 -10.20557 -10.20082 -10.19952 -10.19946 -8.10101 -6.06898 -6.06821 -6.06779 -1.04315 -0.88549 -0.85877 -0.76532 -0.75035 -0.73437 -0.64556 -0.61207 -0.57602 -0.52478 -0.49252 -0.47510 -0.46499 -0.44829 -0.44141 -0.43126 -0.41815 -0.41480 -0.38193 -0.36583 -0.35608 -0.32289 -0.29158 -0.27505 -0.27076 -0.26803 -0.24440 -0.03709 -0.02101 0.05921 0.06868 0.08091 0.09077 0.10101 0.10719 0.11483 0.12737 0.13338 0.13677 0.15491 0.16782 0.17115 0.19505 0.27576 0.28445 0.29539 0.29930 0.32619 0.38387 0.40127 0.40764 0.42020 0.43067 0.43684 0.44789 0.46972 0.47667 0.48397 0.49342 0.52804 0.53488 0.55216 0.56079 0.58696 0.60119 0.62231 0.62378 0.63992 0.65012 0.65587 0.65864 0.66950 0.67784 0.67984 0.69793 0.70599 0.70958 0.72492 0.72789 0.74484 0.76089 0.79117 0.79923 0.81153 0.84005 0.85892 0.89574 0.91420 0.93554 0.98489 1.00017 1.02055 1.06516 1.09645 1.12237 1.14118 1.15516 1.15752 1.16995 1.21259 1.23523 1.24135 1.25780 1.26783 1.28658 1.29995 1.33648 1.42301 1.44818 1.50171 1.51453 1.54695 1.58757 1.63554 1.66746 1.69756 1.70044 1.73453 1.74035 1.74567 1.74792 1.75392 1.75464 1.79248 1.79764 1.82626 1.86207 1.88563 1.92612 1.94671 1.97356 1.97692 1.97854 1.98979 2.04492 2.09480 2.10910 2.13420 2.14592 2.18201 2.21249 2.26609 2.28759 2.29823 2.30643 2.34106 2.34439 2.35660 2.40921 2.43549 2.52019 2.54608 2.56126 2.59844 2.60821 2.63070 2.66398 2.68538 2.70299 2.71851 2.71981 2.75352 2.77100 2.84336 2.85377 2.86719 2.87648 2.90941 2.92215 3.01508 3.10827 3.19255 3.25524 3.35334 3.59351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H H H H H S O C H H H N H -0.001352 0.024197 -0.091821 0.029300 -0.002988 0.026024 0.020653 0.012488 0.007961 0.020742 0.021312 0.608488 -0.532591 -0.020085 0.073000 0.086663 0.072680 -0.487351 0.132677 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2207 -0.9878 -4.6531 5.2496 -54.1445 -66.8011 -69.1598 4.6259 7.1534 1.1188 9.2239 -3.4326 -5.7913 4.6259 7.1534 1.1188 -4.4887 1.9519 -8.7586 15.8062 -14.2591 -13.0087 -11.8393 3.9305 -7.9168 1.3154 -1285.9664 -441.4210 -244.4493 41.0110 7.3116 3.1048 6.3666 13.0687 7.1414 -315.0650 -304.8740 -125.3051 -5.6148 9.0988 -4.0954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -799.8701429 9.663E-9 1.378E-5 7.4035817,-4.0341469,-3.3694347,-1.0348218,5.8118707,0.8813897 C01 [X(C7H9N1O1S1)] 0.8159334 0.8465862 -1.6980034 0.000000058 0.000009323 -0.000004624 0.000003099 0.000001599 0.000012587 -0.000014786 -0.000008485 -0.000014473 -0.000008383 -0.000005440 -0.000001752 0.000012560 0.000003427 0.000002776 0.000000571 -0.000003113 -0.000004559 0.000000280 0.000001969 0.000000375 -0.000003733 -0.000000915 -0.000003136 -0.000003167 0.000007946 -0.000006266 0.000000064 0.000006105 -0.000006284 0.000000728 0.000006583 -0.000000947 0.000023311 -0.000054358 -0.000020237 -0.000023742 0.000034285 0.000044161 0.000014883 -0.000000794 0.000013363 -0.000000941 -0.000003170 -0.000006393 -0.000009256 -0.000005756 0.000005346 -0.000003618 -0.000005099 0.000003964 0.000011268 0.000028782 -0.000008622 0.000000804 -0.000012890 -0.000005279 146.146 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;13;12;7;8;9;10;11;15;16;17;19/rA:19nC0C0C0C0C0C0H0H0H0H0H0S0O0C0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.4449,1.019,.8382;1.0537,1.0081,.968;.3158,.0834,.2274;.9284,-.8276,-.6372;2.3192,-.8054,-.7583;3.075,.1154,-.0232;3.0374,1.7334,1.4143;.5393,1.6979,1.6388;.3225,-1.5435,-1.1936;2.8153,-1.5124,-1.4273;4.1631,.1267,-.1219;-1.4678,.1215,.3973;-1.8122,.9071,1.6127;-2.004,1.1357,-1.0008;-1.683,.6577,-1.9353;-3.1018,1.1783,-.9395;-1.5762,2.1416,-.8939;-1.8857,-1.363,.2233;-2.906,-1.3981,.1105; Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 51 C1[X(C7H9NOS)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.146 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;13;12;7;8;9;10;11;15;16;17;19/rA:19nC0C0C0C0C0C0H0H0H0H0H0S0O0C0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.4449,1.019,.8382;1.0537,1.0081,.968;.3158,.0834,.2274;.9284,-.8276,-.6372;2.3192,-.8054,-.7583;3.075,.1154,-.0232;3.0374,1.7334,1.4143;.5393,1.6979,1.6388;.3225,-1.5435,-1.1936;2.8153,-1.5124,-1.4273;4.1631,.1267,-.1219;-1.4678,.1215,.3973;-1.8122,.9071,1.6127;-2.004,1.1357,-1.0008;-1.683,.6577,-1.9353;-3.1018,1.1783,-.9395;-1.5762,2.1416,-.8939;-1.8857,-1.363,.2233;-2.906,-1.3981,.1105; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 18 2 6 7 3 8 4 12 5 9 6 10 11 13 14 18 15 16 17 19 1.3973 1.3984 1.0924 1.3958 1.091 1.3974 1.7921 1.3963 1.0905 1.3998 1.0925 1.0927 1.4875 1.8085 1.552 1.0977 1.1004 1.0983 1.0272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 18 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 18 14 18 18 15 16 17 16 17 17 19 120.0552 119.7421 120.2025 118.83 121.4424 119.7254 121.899 117.4991 120.5915 118.687 120.0013 121.3089 120.1796 119.6774 120.1427 120.3492 119.8461 119.8046 108.6105 103.5137 103.7053 105.4771 122.3045 111.7104 109.1069 105.9296 108.8372 110.8504 111.5791 110.3514 108.2049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 18 18 18 3 13 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 18 18 18 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 18 13 14 18 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 19 19 19 0.0801 179.5468 -179.7236 -0.2569 -0.0949 -179.9754 179.7079 -0.1726 -0.0238 -178.8552 -179.4999 1.6688 -0.0185 179.3877 178.7773 -1.8165 -15.9237 95.8243 -147.4186 165.2289 -83.0231 33.7339 0.0045 179.8148 -179.3936 0.4168 0.0519 179.9325 -179.7575 0.123 60.1332 179.5129 -61.8342 174.157 -66.4632 52.1897 -50.8424 68.5373 -172.8097 -168.2294 68.8937 -57.3752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00237 0.00253 0.00545 0.01389 0.01789 0.01823 0.02059 0.02420 0.02624 0.02848 0.03067 0.03073 0.04004 0.04188 0.07520 0.08436 0.10377 0.10779 0.11109 0.11213 0.11298 0.11820 0.12079 0.12151 0.12711 0.13903 0.16455 0.17178 0.18190 0.19167 0.19400 0.20833 0.21239 0.24523 0.29475 0.34675 0.34975 0.35117 0.35959 0.35977 0.36164 0.36493 0.36626 0.42112 0.42309 0.43272 0.46334 0.47718 0.47850 0.51931 0.53835 Angle between quadratic step and forces= 63.97 degrees. 1 2 0.00020712 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.64054 2.64254 2.06434 2.63769 2.06175 2.64061 3.38658 2.63858 2.06075 2.64519 2.06445 2.06484 2.81101 3.41762 2.93286 2.07432 2.07940 2.07545 1.94110 2.09536 2.08989 2.09793 2.07398 2.11957 2.08960 2.12754 2.05075 2.10472 2.07148 2.09442 2.11724 2.09753 2.08876 2.09689 2.10049 2.09171 2.09099 1.89561 1.80665 1.81000 1.84092 2.13462 1.94971 1.90427 1.84882 1.89957 1.93470 1.94742 1.92600 1.88853 0.00140 3.13368 -3.13677 -0.00448 -0.00166 -3.14116 3.13649 -0.00301 -0.00042 -3.12161 -3.13286 0.02913 -0.00032 3.13091 3.12025 -0.03170 -0.27792 1.67245 -2.57294 2.88379 -1.44903 0.58877 0.00008 3.13836 -3.13101 0.00727 0.00091 3.14041 -3.13736 0.00215 1.04952 3.13309 -1.07921 3.03961 -1.16000 0.91088 -0.88737 1.19620 -3.01610 -2.93616 1.20242 -1.00139 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00006 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00011 -0.00004 -0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00004 0.00005 -0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00010 -0.00008 -0.00004 -0.00004 0.00010 -0.00006 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00016 -0.00009 0.00004 -0.00005 0.00008 0.00011 0.00005 0.00007 0.00001 -0.00000 0.00011 -0.00013 -0.00003 0.00008 0.00020 -0.00003 0.00009 -0.00018 -0.00022 -0.00033 -0.00007 -0.00011 -0.00022 -0.00007 0.00004 -0.00019 -0.00009 -0.00003 0.00003 -0.00013 -0.00007 -0.00001 -0.00004 -0.00004 0.00005 0.00002 0.00002 0.00010 0.00007 0.00006 0.00038 0.00021 0.00025 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00006 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00011 -0.00004 -0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00004 0.00005 -0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00010 -0.00008 -0.00004 -0.00004 0.00010 -0.00006 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00016 -0.00009 0.00004 -0.00005 0.00008 0.00011 0.00005 0.00007 0.00001 -0.00000 0.00011 -0.00013 -0.00003 0.00008 0.00020 -0.00003 0.00009 -0.00018 -0.00022 -0.00033 -0.00007 -0.00011 -0.00022 -0.00007 0.00004 -0.00019 -0.00009 -0.00003 0.00003 -0.00013 -0.00007 -0.00001 -0.00004 -0.00004 0.00005 0.00002 0.00002 0.00010 0.00007 0.00006 0.00038 0.00021 0.00025 2.64054 2.64256 2.06434 2.63771 2.06175 2.64061 3.38652 2.63860 2.06075 2.64518 2.06445 2.06484 2.81112 3.41757 2.93278 2.07435 2.07943 2.07544 1.94109 2.09535 2.08991 2.09792 2.07397 2.11960 2.08958 2.12755 2.05077 2.10468 2.07147 2.09438 2.11729 2.09753 2.08875 2.09690 2.10050 2.09168 2.09100 1.89571 1.80658 1.80996 1.84088 2.13471 1.94966 1.90430 1.84879 1.89958 1.93469 1.94743 1.92600 1.88869 0.00130 3.13372 -3.13682 -0.00440 -0.00155 -3.14112 3.13656 -0.00301 -0.00042 -3.12150 -3.13300 0.02910 -0.00024 3.13111 3.12022 -0.03161 -0.27810 1.67223 -2.57327 2.88372 -1.44914 0.58855 0.00001 3.13840 -3.13120 0.00719 0.00088 3.14045 -3.13749 0.00208 1.04951 3.13305 -1.07925 3.03966 -1.15998 0.91090 -0.88727 1.19627 -3.01603 -2.93578 1.20263 -1.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.001090 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.666787e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 18 2 6 7 3 8 4 12 5 9 6 10 11 13 14 18 15 16 17 19 1.3973 1.3984 1.0924 1.3958 1.091 1.3974 1.7921 1.3963 1.0905 1.3998 1.0925 1.0927 1.4875 1.8085 1.552 1.0977 1.1004 1.0983 1.0272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 18 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 18 14 18 18 15 16 17 16 17 17 19 120.0552 119.7421 120.2025 118.83 121.4424 119.7254 121.899 117.4991 120.5915 118.687 120.0013 121.3089 120.1796 119.6774 120.1427 120.3492 119.8461 119.8046 108.6105 103.5137 103.7053 105.4771 122.3045 111.7104 109.1069 105.9296 108.8372 110.8504 111.5791 110.3514 108.2049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 18 18 18 3 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 18 18 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 18 13 14 18 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 19 19 0.0801 179.5468 -179.7236 -0.2569 -0.0949 -179.9754 179.7079 -0.1726 -0.0238 -178.8552 -179.4999 1.6688 -0.0185 179.3877 178.7773 -1.8165 -15.9237 95.8243 -147.4186 165.2289 -83.0231 33.7339 0.0045 179.8148 -179.3936 0.4168 0.0519 179.9325 -179.7575 0.123 60.1332 179.5129 -61.8342 174.157 -66.4632 52.1897 -50.8424 68.5373 -172.8097 -168.2294 68.8937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 199 A 189 A 189 325 199 41 41 621.7972325329 19 19 19 1.00e+00 60 F 0.000000 1.397313 0.000000 2.404527 1.395805 0.000000 2.808255 2.441755 1.397352 0.000000 2.427520 2.805458 2.403190 1.396277 0.000000 1.398373 2.421808 2.770769 2.423641 1.399776 0.000000 1.092403 2.158782 3.396874 3.900649 3.417795 2.164651 0.000000 2.175623 1.091033 2.156116 3.421924 3.896249 3.419998 2.508444 0.000000 3.898573 3.423114 2.160016 1.090504 2.172851 3.420224 4.990952 4.309961 0.000000 3.417220 3.897909 3.395863 2.157203 1.092457 2.165323 4.319616 4.988690 2.503923 0.000000 2.161065 3.410789 3.863434 3.411694 2.161882 1.092665 2.491706 4.324466 4.323028 2.491466 0.000000 4.038501 2.733109 1.792101 2.777239 4.066534 4.562272 4.891800 2.838098 2.916921 4.933975 5.654876 0.000000 4.328449 2.939242 2.669428 3.947382 5.061902 5.214175 4.923516 2.481051 4.293833 6.042248 6.270758 1.487525 0.000000 4.815412 3.638955 2.827918 3.547640 4.745232 5.271884 5.621874 3.708349 3.553543 5.515434 6.310650 1.808526 2.630455 0.000000 4.986278 4.005266 3.000425 3.272786 4.420934 5.156474 5.887246 4.335368 3.068824 5.020231 6.143994 2.403187 3.559143 1.097685 0.000000 5.826853 4.575627 3.773674 4.511960 5.775470 6.334241 6.598416 4.491762 4.381588 6.518439 7.386102 2.360921 2.872407 1.100372 1.809850 0.000000 4.519921 3.415832 3.012160 3.892947 4.886495 5.147535 5.174900 3.329683 4.156260 5.737735 6.131570 2.399926 2.804038 1.098280 1.816015 1.804890 0.000000 4.980550 3.849236 2.634065 2.991000 4.353806 5.182146 5.936574 4.153691 2.629825 4.984527 6.239091 1.552002 2.662518 2.784970 2.963847 3.047869 3.691360 0.000000 5.916456 4.712178 3.548007 3.948079 5.330050 6.170999 6.843300 4.877622 3.484951 5.925453 7.235468 2.111853 2.960892 2.910119 3.147644 2.789021 3.912364 1.027185 0.000000 C7H9NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.146 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;13;12;7;8;9;10;11;15;16;17;19/rA:19nC0C0C0C0C0C0H0H0H0H0H0S0O0C0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.393,1.2092,.0001;.998,1.2086,.08;.3248,-.0141,.0879;1.0057,-1.2324,.0178;2.3996,-1.2175,-.0626;3.0909,-.0004,-.072;2.9352,2.1575,-.0026;.4312,2.1386,.1446;.4491,-2.17,.0362;2.9484,-2.1606,-.1151;4.1818,.0041,-.134;-1.4654,.0273,.1597;-1.8921,1.3874,.5848;-1.9613,-.1143,-1.5737;-1.5808,-1.0603,-1.9802;-3.0616,-.1018,-1.5751;-1.5688,.7498,-2.1265;-1.8306,-1.2468,.9672;-2.8427,-1.4008,.8833; 2.4396239 0.8204492 0.7207295 1 -799.870142911 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=198006167. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.01D-14 1.67D-09 XBig12= 1.28D+02 5.96D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.01D-14 1.67D-09 XBig12= 3.17D+01 1.16D+00. 57 vectors produced by pass 2 Test12= 1.01D-14 1.67D-09 XBig12= 2.46D-01 8.85D-02. 57 vectors produced by pass 3 Test12= 1.01D-14 1.67D-09 XBig12= 1.42D-03 4.67D-03. 57 vectors produced by pass 4 Test12= 1.01D-14 1.67D-09 XBig12= 3.34D-06 2.20D-04. 46 vectors produced by pass 5 Test12= 1.01D-14 1.67D-09 XBig12= 3.61D-09 6.74D-06. 8 vectors produced by pass 6 Test12= 1.01D-14 1.67D-09 XBig12= 3.17D-12 1.49D-07. 3 vectors produced by pass 7 Test12= 1.01D-14 1.67D-09 XBig12= 2.63D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 342 with 60 vectors. Isotropic polarizability for W= 0.000000 137.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1583.300S 2025-08-26T12:39:50.000 -89.03308 -19.10121 -14.28566 -10.21860 -10.20677 -10.20577 -10.20557 -10.20082 -10.19952 -10.19946 -8.10101 -6.06898 -6.06821 -6.06779 -1.04315 -0.88549 -0.85877 -0.76532 -0.75035 -0.73437 -0.64556 -0.61207 -0.57602 -0.52478 -0.49252 -0.47510 -0.46499 -0.44829 -0.44141 -0.43126 -0.41815 -0.41480 -0.38193 -0.36583 -0.35608 -0.32289 -0.29158 -0.27505 -0.27075 -0.26803 -0.24440 -0.03709 -0.02101 0.05921 0.06868 0.08091 0.09077 0.10101 0.10719 0.11483 0.12737 0.13338 0.13677 0.15491 0.16782 0.17115 0.19505 0.27576 0.28445 0.29539 0.29930 0.32619 0.38387 0.40127 0.40764 0.42020 0.43067 0.43684 0.44789 0.46972 0.47667 0.48397 0.49342 0.52804 0.53488 0.55216 0.56079 0.58696 0.60119 0.62231 0.62378 0.63992 0.65012 0.65587 0.65864 0.66950 0.67784 0.67984 0.69793 0.70599 0.70958 0.72492 0.72789 0.74484 0.76089 0.79117 0.79923 0.81153 0.84005 0.85892 0.89574 0.91420 0.93554 0.98489 1.00017 1.02055 1.06516 1.09645 1.12237 1.14118 1.15516 1.15752 1.16995 1.21259 1.23523 1.24135 1.25780 1.26783 1.28658 1.29995 1.33648 1.42301 1.44818 1.50171 1.51453 1.54695 1.58757 1.63554 1.66746 1.69756 1.70044 1.73453 1.74035 1.74567 1.74792 1.75392 1.75464 1.79248 1.79764 1.82626 1.86207 1.88563 1.92612 1.94671 1.97356 1.97692 1.97854 1.98979 2.04492 2.09480 2.10910 2.13420 2.14592 2.18201 2.21249 2.26609 2.28759 2.29823 2.30643 2.34106 2.34439 2.35660 2.40921 2.43549 2.52019 2.54608 2.56126 2.59844 2.60821 2.63070 2.66398 2.68538 2.70299 2.71851 2.71981 2.75352 2.77100 2.84336 2.85377 2.86719 2.87648 2.90941 2.92215 3.01508 3.10827 3.19255 3.25524 3.35334 3.59351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H H H H H S O C H H H N H -0.001353 0.024198 -0.091820 0.029299 -0.002987 0.026024 0.020653 0.012487 0.007961 0.020742 0.021312 0.608489 -0.532592 -0.020084 0.073000 0.086663 0.072680 -0.487352 0.132677 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 14 18 C C C C C C S O C N 0.019300 0.036685 -0.091820 0.037261 0.017755 0.047336 0.608489 -0.532592 0.212259 -0.354674 0.00000 173.516 5.198 153.118 -2.041 -3.848 85.116 182.824 0.202 189.433 -6.329 -3.727 97.172 -8.9099 0.0020 0.0022 0.0023 8.7148 14.3814 44.6373 113.3656 186.4289 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 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7812 113.3539 186.4219 230.0281 244.9950 281.5987 313.6411 386.1467 416.1151 420.7219 449.2253 489.7325 521.9175 626.1443 685.1647 715.0659 726.8722 778.4680 867.1962 937.8224 956.3936 963.3591 976.1835 1014.4408 1016.6341 1041.4570 1045.8028 1082.5826 1089.6230 1137.9300 1157.9317 1169.5623 1206.0253 1311.3329 1314.3021 1371.2217 1409.1619 1418.3947 1473.0435 1501.4194 1641.8040 1645.3173 3055.7537 3174.7247 3188.1454 3191.2998 3197.1819 3205.7156 3215.9658 3220.9794 3470.7771 4.1732 3.7066 3.0402 1.2326 2.5518 2.9783 6.3497 2.0092 4.2346 2.8596 2.6210 4.9882 3.7219 6.3822 5.8368 2.1193 3.5615 1.7713 1.2450 1.2347 1.4240 1.4082 4.3971 5.0184 1.4367 1.9537 1.4903 1.8727 1.5559 1.9563 1.0792 1.2218 6.4367 1.3485 1.2061 8.4339 1.0533 1.0483 2.3564 2.2819 6.2068 6.5943 1.0289 1.1081 1.0877 1.1111 1.0914 1.0964 1.0956 1.0956 1.0739 0.0047 0.0281 0.0623 0.0384 0.0902 0.1391 0.3680 0.1765 0.4320 0.2982 0.3116 0.7049 0.5973 1.4742 1.6144 0.6385 1.1087 0.6324 0.5516 0.6398 0.7674 0.7700 2.4688 3.0428 0.8749 1.2485 0.9603 1.2931 1.0884 1.4925 0.8526 0.9847 5.5161 1.3663 1.2275 9.3431 1.2323 1.2426 3.0125 3.0308 9.8574 10.5176 5.6607 6.5801 6.5136 6.6671 6.5733 6.6383 6.6761 6.6969 7.6219 3.1428 7.1366 0.4066 0.9129 9.1740 16.0958 16.0778 40.9405 0.8623 0.0990 120.2633 152.6044 44.1491 0.0182 57.0555 34.6351 97.0132 31.0032 0.5009 95.5636 33.4182 7.0663 292.4509 8.7011 3.4443 9.5237 1.5692 83.6400 2.0379 174.4086 0.2407 8.6681 264.8929 3.4553 11.2634 5.9192 11.0869 9.9198 29.4622 9.4014 2.7969 0.1904 0.0718 0.6212 0.4786 0.1181 11.1514 7.0557 5.1562 3.6710 40.8692 0.02 -0.01 0.21 0.02 0.00 0.19 0.00 0.01 -0.01 -0.02 0.01 -0.20 -0.02 0.00 -0.20 0.00 -0.00 0.01 0.03 -0.01 0.37 0.02 -0.01 0.32 -0.02 0.01 -0.35 -0.03 0.01 -0.35 0.00 -0.01 0.02 0.00 0.01 -0.00 -0.00 0.06 -0.17 -0.01 -0.20 0.02 -0.02 -0.25 0.13 -0.01 -0.20 0.02 -0.01 -0.27 -0.09 0.02 0.11 0.16 0.02 0.09 0.19 -0.02 0.00 -0.07 -0.01 0.00 0.13 -0.00 -0.00 0.19 -0.01 -0.00 0.11 -0.03 0.00 -0.09 -0.03 0.00 -0.21 -0.02 0.00 -0.15 -0.00 -0.00 0.19 -0.01 0.00 0.16 -0.03 0.00 -0.19 -0.04 0.01 -0.41 -0.01 0.00 0.04 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