Gaussian 16 GINC-CABRERA ALCAMI Optimization Thiosultap-sodium CONF14 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 81 81 462 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C5H13NO6S4)] C1[X(C5H13NO6S4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 298.3166 0 1 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5439,2.1362,-.5875;.7083,-1.8699,-1.2107;.4446,2.4205,-.0841;1.9624,-1.5202,.4057;.5993,1.9971,1.4327;3.0638,-.6262,-.2889;1.2936,1.5597,-.897;.6191,3.8517,-.0982;1.2677,-.7574,1.4362;2.6349,-2.7314,.7998;-2.8794,-.7693,.5824;-1.5589,-.6164,-.0069;-1.5647,.4045,-1.1435;-.9497,-1.9546,-.456;-3.815,-1.5439,-.214;-2.8231,-1.2822,1.9388;-.9347,-.2369,.7959;-.7422,.2756,-1.8447;-2.4783,.3416,-1.7387;-.936,-2.6804,.3564;-1.5254,-2.4041,-1.2695;-4.8201,-1.4204,.1896;-3.6039,-2.6208,-.2291;-3.8432,-1.197,-1.2467;-2.1735,-.6568,2.5513;-2.4679,-2.3182,2.0166;-3.8201,-1.2501,2.3792;.8391,1.049,1.5512;2.7091,.2508,-.5567; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460925/Gau-3091883.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460925/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Optimization Thiosultap-sodium CONF14 water 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 32 32 32 32 16 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 4 5 6 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 3 13 4 14 5 7 8 6 9 10 28 29 12 15 16 13 14 17 18 19 20 21 22 23 24 25 26 27 2.0708 1.8189 2.0755 1.8237 1.5824 1.457 1.4419 1.5795 1.4582 1.4404 0.9851 0.9832 1.4542 1.4524 1.4512 1.5277 1.5373 1.0854 1.0885 1.0922 1.0895 1.0933 1.0902 1.0975 1.0898 1.0901 1.098 1.0904 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 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 4 1 1 1 5 5 7 2 2 2 6 6 9 3 4 12 12 15 11 11 11 13 13 14 1 1 1 12 12 18 2 2 2 12 12 20 11 11 11 22 22 23 11 11 11 25 25 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 5 7 8 7 8 8 6 9 10 9 10 10 28 29 15 16 16 13 14 17 14 17 17 12 18 19 18 19 19 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 102.4703 103.5851 106.8696 110.0516 104.4844 108.6485 105.2581 120.6907 100.0323 110.5267 110.703 110.2951 105.7066 117.9691 113.3665 111.9075 114.7598 112.3764 110.4251 111.6114 112.7477 105.028 111.4594 108.5874 107.011 114.1283 107.5203 103.3481 113.4072 111.7271 105.9104 116.1503 109.1484 100.9442 111.5369 111.5101 106.7097 109.295 114.0144 111.5009 107.0757 106.9056 107.7215 110.2136 114.35 109.3692 107.9809 107.516 107.1564 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|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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 13 13 13 3 3 3 14 14 14 4 4 4 1 7 8 2 9 10 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 11 11 11 14 14 14 17 17 17 11 11 11 13 13 13 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 13 13 13 4 4 4 14 14 14 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 7 8 12 18 19 6 9 10 12 20 21 28 28 28 29 29 29 13 14 17 13 14 17 22 23 24 22 23 24 25 26 27 25 26 27 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 -88.57 29.2298 160.1844 78.2772 -48.4403 -160.1779 -146.842 -30.5875 102.0116 74.1527 -52.961 -165.1179 91.0348 -27.6817 -158.2555 67.8287 -48.5998 -177.1669 75.7208 -50.6351 -166.8049 -157.0156 76.6285 -39.5413 -167.5875 72.6392 -49.6142 64.1614 -55.6119 -177.8653 54.3834 -67.4678 172.3793 -176.0766 62.0722 -58.0808 78.858 -157.5455 -37.9373 -154.0843 -30.4878 89.1203 -36.4491 87.1474 -153.2445 179.9592 -54.1233 65.0716 53.522 179.4394 -61.3656 -65.0607 60.8567 -179.9483 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|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 0.10000e-02 0.10000e-05 F 478 A 462 A 736 478 1991.8478957197 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 462 RedAO= T EigKep= 5.34D-06 NBF= 462 NBsUse= 462 1.00D-06 EigRej= -1.00D+00 NBFU= 462 Berny optimization. local minimum Step number 22 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00496 0.00716 0.00978 0.01139 0.01226 0.01362 0.02684 0.02746 0.03535 0.03613 0.04223 0.04707 0.05142 0.05292 0.05713 0.06188 0.07109 0.07175 0.07348 0.07616 0.07668 0.10621 0.11998 0.12154 0.13682 0.14175 0.14587 0.14698 0.15312 0.15682 0.15902 0.15998 0.16002 0.16044 0.16132 0.16445 0.17008 0.17381 0.17849 0.18526 0.19260 0.19796 0.20726 0.21453 0.22483 0.22615 0.23316 0.24784 0.25930 0.26879 0.28546 0.29361 0.31840 0.33875 0.34027 0.34313 0.34495 0.34739 0.34765 0.34790 0.34834 0.34958 0.35153 0.35386 0.36767 0.38120 0.38424 0.41457 0.42351 0.46827 0.50001 0.52391 0.55135 0.74208 0.79900 0.92360 0.94091 1.00729 1.05198 3.82318 -7.06660665e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.99928 3.47561 4.01922 3.48971 3.04259 2.78233 2.74933 3.03527 2.78244 2.74880 1.87270 1.87089 2.77707 2.77341 2.77128 2.89428 2.92316 2.05050 2.05727 2.06344 2.05666 2.06823 2.06373 2.07855 2.06153 2.06322 2.07999 2.06411 1.74986 1.80480 1.88456 1.91181 1.85380 1.87470 1.83603 2.09339 1.77670 1.92671 1.94398 1.90170 1.83528 2.05547 1.94616 1.92134 2.00622 1.96019 1.92965 1.95033 1.96215 1.83702 1.94696 1.89661 1.86415 1.98935 1.86497 1.79878 1.97012 1.95934 1.86889 2.05469 1.89149 1.73950 1.93598 1.94460 1.88279 1.89927 1.97545 1.93698 1.87918 1.87896 1.89080 1.91912 1.97881 1.90291 1.89274 1.88922 1.87874 -1.51919 0.51724 2.80192 1.38222 -0.80657 -2.77292 -2.43317 -0.41595 1.90175 1.17479 -1.03912 -3.00477 1.57672 -0.48366 -2.73247 1.20080 -0.83468 -3.05327 1.30374 -0.90114 -2.92394 -2.75312 1.32519 -0.69761 -2.92337 1.27141 -0.85888 1.11814 -0.97027 -3.10055 0.92302 -1.19897 2.99170 -3.09375 1.06745 -1.02508 1.29862 -2.85261 -0.73825 -2.77142 -0.63947 1.47490 -0.72081 1.41115 -2.75768 -3.12501 -0.93279 1.16504 0.95149 -3.13948 -1.04165 -1.11861 1.07361 -3.11175 -0.00003 -0.00002 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -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 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00007 0.00017 0.00005 0.00006 -0.00001 -0.00010 0.00003 -0.00009 -0.00007 -0.00004 0.00004 0.00001 -0.00002 -0.00004 0.00003 0.00002 -0.00003 0.00004 0.00001 0.00002 0.00000 0.00002 0.00003 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00007 -0.00009 0.00001 0.00001 0.00001 0.00003 0.00002 0.00020 -0.00018 -0.00005 -0.00007 -0.00002 0.00013 -0.00001 -0.00009 0.00003 -0.00001 0.00002 0.00011 0.00002 -0.00003 -0.00005 0.00001 -0.00007 0.00010 0.00004 0.00006 -0.00009 0.00001 -0.00013 0.00003 -0.00003 0.00004 -0.00005 0.00000 0.00002 0.00006 -0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00005 0.00002 0.00002 -0.00002 -0.00004 -0.00003 0.00018 0.00014 0.00018 -0.00029 -0.00028 -0.00018 0.00028 0.00024 0.00022 -0.00020 -0.00013 -0.00015 0.00014 0.00017 0.00012 -0.00014 -0.00002 -0.00013 0.00002 -0.00003 0.00007 0.00007 0.00002 0.00012 0.00044 0.00038 0.00043 0.00040 0.00035 0.00040 0.00017 0.00015 0.00016 0.00023 0.00021 0.00022 -0.00020 -0.00013 -0.00036 -0.00012 -0.00005 -0.00028 -0.00023 -0.00016 -0.00039 0.00033 0.00027 0.00026 0.00020 0.00014 0.00013 0.00026 0.00020 0.00018 0.00000 -0.00002 0.00011 0.00002 0.00009 0.00001 0.00003 0.00006 0.00003 0.00003 0.00000 -0.00001 -0.00006 0.00000 -0.00001 -0.00005 0.00000 0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00012 0.00014 0.00008 -0.00004 0.00002 0.00004 -0.00002 -0.00006 -0.00008 0.00015 -0.00003 0.00002 -0.00003 -0.00003 0.00009 0.00009 -0.00006 -0.00003 -0.00001 -0.00009 -0.00012 0.00000 0.00010 0.00003 0.00008 -0.00005 -0.00005 -0.00004 0.00007 -0.00003 0.00009 0.00014 -0.00005 -0.00006 -0.00001 -0.00003 -0.00000 -0.00003 -0.00003 0.00003 0.00001 0.00002 -0.00000 -0.00006 -0.00002 -0.00002 0.00003 0.00004 0.00003 -0.00010 -0.00003 -0.00012 0.00018 0.00015 0.00009 0.00033 0.00037 0.00042 -0.00025 -0.00030 -0.00026 0.00009 0.00008 0.00014 0.00003 -0.00011 -0.00005 0.00009 0.00012 0.00008 0.00000 0.00003 -0.00001 -0.00009 -0.00007 -0.00007 0.00001 0.00003 0.00003 0.00007 0.00009 0.00008 -0.00004 -0.00002 -0.00003 0.00008 0.00004 0.00019 -0.00006 -0.00011 0.00005 0.00012 0.00007 0.00022 0.00003 0.00007 0.00005 0.00017 0.00021 0.00018 0.00002 0.00006 0.00004 -0.00002 -0.00009 0.00028 0.00007 0.00015 -0.00000 -0.00007 0.00008 -0.00005 -0.00004 -0.00004 0.00003 -0.00005 -0.00002 -0.00006 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00009 0.00007 -0.00002 -0.00003 0.00003 0.00004 0.00001 -0.00004 0.00012 -0.00003 -0.00009 -0.00005 -0.00005 0.00010 0.00008 -0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00010 -0.00003 0.00006 0.00005 0.00000 0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00017 -0.00008 -0.00002 -0.00006 -0.00003 0.00001 0.00002 -0.00005 0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00008 0.00011 0.00006 -0.00011 -0.00013 -0.00009 0.00061 0.00060 0.00064 -0.00045 -0.00043 -0.00041 0.00023 0.00025 0.00026 -0.00012 -0.00012 -0.00018 0.00011 0.00010 0.00016 0.00007 0.00005 0.00011 0.00035 0.00031 0.00037 0.00041 0.00038 0.00043 0.00025 0.00024 0.00024 0.00019 0.00019 0.00018 -0.00012 -0.00010 -0.00017 -0.00019 -0.00016 -0.00023 -0.00012 -0.00010 -0.00017 0.00037 0.00035 0.00031 0.00037 0.00035 0.00031 0.00028 0.00026 0.00022 3.99926 3.47551 4.01950 3.48978 3.04274 2.78233 2.74926 3.03536 2.78238 2.74876 1.87266 1.87092 2.77702 2.77339 2.77122 2.89426 2.92318 2.05049 2.05727 2.06344 2.05665 2.06824 2.06373 2.07855 2.06152 2.06322 2.07999 2.06411 1.74976 1.80487 1.88455 1.91178 1.85383 1.87475 1.83604 2.09336 1.77683 1.92668 1.94389 1.90165 1.83523 2.05557 1.94624 1.92134 2.00619 1.96015 1.92966 1.95035 1.96205 1.83699 1.94702 1.89666 1.86416 1.98940 1.86497 1.79880 1.97011 1.95932 1.86885 2.05485 1.89141 1.73947 1.93593 1.94457 1.88280 1.89929 1.97540 1.93700 1.87922 1.87895 1.89078 1.91911 1.97881 1.90291 1.89274 1.88922 1.87874 -1.51911 0.51735 2.80199 1.38210 -0.80670 -2.77301 -2.43256 -0.41534 1.90239 1.17434 -1.03955 -3.00518 1.57695 -0.48341 -2.73221 1.20069 -0.83480 -3.05345 1.30385 -0.90104 -2.92378 -2.75305 1.32524 -0.69750 -2.92303 1.27172 -0.85851 1.11855 -0.96989 -3.10012 0.92326 -1.19872 2.99194 -3.09357 1.06763 -1.02489 1.29851 -2.85271 -0.73841 -2.77160 -0.63963 1.47466 -0.72092 1.41105 -2.75784 -3.12464 -0.93244 1.16534 0.95186 -3.13913 -1.04134 -1.11833 1.07387 -3.11153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.001085 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.888552e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 4 5 6 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 3 13 4 14 5 7 8 6 9 10 28 29 12 15 16 13 14 17 18 19 20 21 22 23 24 25 26 27 2.1163 1.8392 2.1269 1.8467 1.6101 1.4723 1.4549 1.6062 1.4724 1.4546 0.991 0.99 1.4696 1.4676 1.4665 1.5316 1.5469 1.0851 1.0887 1.0919 1.0883 1.0945 1.0921 1.0999 1.0909 1.0918 1.1007 1.0923 -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 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 4 1 1 1 5 5 7 2 2 2 6 6 9 3 4 12 12 15 11 11 11 13 13 14 1 1 1 12 12 18 2 2 2 12 12 20 11 11 11 22 22 23 11 11 11 25 25 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 5 7 8 7 8 8 6 9 10 9 10 10 28 29 15 16 16 13 14 17 14 17 17 12 18 19 18 19 19 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.2595 103.4072 107.9776 109.5386 106.2152 107.4126 105.1967 119.9426 101.7977 110.3925 111.382 108.9594 105.1536 117.7697 111.5066 110.0845 114.9478 112.3105 110.5608 111.7454 112.4228 105.2535 111.5529 108.6678 106.8082 113.9812 106.8552 103.0625 112.8794 112.2617 107.0794 117.7249 108.3742 99.6659 110.9238 111.4173 107.8758 108.8201 113.1851 110.9808 107.669 107.6563 108.335 109.9577 113.3774 109.0289 108.4459 108.2442 107.6437 -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|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 13 13 13 3 3 3 14 14 14 4 4 4 1 7 8 2 9 10 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 11 11 11 14 14 14 17 17 17 11 11 11 13 13 13 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 13 13 13 4 4 4 14 14 14 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 7 8 12 18 19 6 9 10 12 20 21 28 28 28 29 29 29 13 14 17 13 14 17 22 23 24 22 23 24 25 26 27 25 26 27 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 -87.0431 29.6356 160.5383 79.1953 -46.2128 -158.8768 -139.4106 -23.832 108.9621 67.3105 -59.537 -172.1605 90.3395 -27.7118 -156.5592 68.801 -47.8235 -174.9396 74.6988 -51.6314 -167.5292 -157.7422 75.9276 -39.9701 -167.497 72.8462 -49.21 64.0646 -55.5922 -177.6484 52.885 -68.6958 171.4116 -177.259 61.1601 -58.7325 74.4056 -163.4426 -42.2985 -158.7906 -36.6389 84.5053 -41.2991 80.8527 -158.0032 -179.0498 -53.445 66.7518 54.5163 -179.879 -59.6822 -64.0917 61.5131 -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|-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 Grimme-D3 -0.0420882482 PCM SMD-Coulomb. 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26.7438 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 0 298.3166 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.594,2.1401,-.5571;.7018,-2.0077,-1.2613;.4319,2.4216,-.0134;1.9894,-1.4918,.3511;.6113,1.9275,1.5084;3.0286,-.4974,-.3638;1.2904,1.573,-.8564;.6461,3.8602,.0249;1.2473,-.7476,1.3824;2.7861,-2.6311,.7789;-2.8703,-.7684,.5996;-1.5417,-.6387,-.0149;-1.5368,.3976,-1.1427;-.9758,-1.9978,-.4895;-3.8565,-1.4978,-.2063;-2.8045,-1.3203,1.9567;-.8921,-.289,.7808;-.668,.3114,-1.793;-2.4217,.3216,-1.7781;-.986,-2.7266,.3187;-1.5618,-2.4072,-1.3184;-4.8473,-1.3459,.2272;-3.6702,-2.5812,-.2422;-3.8814,-1.1198,-1.2293;-2.1043,-.7405,2.5613;-2.4965,-2.3766,1.9841;-3.7925,-1.2515,2.4173;.8554,.968,1.5524;2.5749,.3462,-.6138; 0.000000 4.792747 0.000000 2.116327 4.609619 0.000000 5.182286 2.126878 4.227748 0.000000 3.028951 4.812918 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5.058551 4.734633 6.331454 5.749208 6.517320 4.132233 5.861814 1.466497 2.438544 3.763548 3.128425 2.411701 0.000000 2.860617 3.108757 3.119466 3.151858 2.775244 4.089658 3.303140 4.489153 2.269193 4.360595 2.043538 1.085078 2.141736 2.130944 3.350099 2.470596 0.000000 2.393536 2.745361 2.971449 3.861356 3.891912 4.044960 2.510829 4.198246 3.856503 5.215723 3.426422 2.197151 1.088661 2.669487 3.994642 4.613787 2.652343 0.000000 2.341537 3.930468 3.958116 5.222929 4.751644 5.690050 4.024321 5.018292 4.959126 6.509812 2.653764 2.192071 1.091924 3.021647 2.799874 4.097626 3.043056 1.753777 0.000000 4.982146 2.421105 5.350247 3.221557 5.062307 4.642410 5.004972 6.792309 3.167857 3.801249 2.732083 2.186259 3.492808 1.088336 3.166299 2.822752 2.482838 3.713447 3.968522 0.000000 4.610660 2.299293 5.384676 4.029354 5.612619 5.062633 4.918376 6.779257 4.235445 4.832493 2.841873 2.197057 2.810319 1.094460 2.707269 3.667627 3.056420 2.900797 2.897718 1.764531 0.000000 4.832359 5.783231 6.490137 6.839325 6.492478 7.943485 6.882287 7.571076 6.231884 7.760458 2.093004 3.389069 3.984388 3.990815 1.092080 2.676643 4.131254 4.928926 3.561644 4.101750 3.782773 0.000000 5.167310 4.525749 6.473659 5.793970 6.459415 7.016542 6.499485 7.758434 5.493960 6.536798 2.152867 2.890679 3.772990 2.767911 1.099919 2.678482 3.744214 4.448114 3.513430 2.746105 2.373618 1.769641 0.000000 4.038681 4.668541 5.711751 6.091149 6.079842 6.991778 5.842773 6.846219 5.767407 7.125514 2.119091 2.679650 2.794040 3.124180 1.090912 3.368994 3.696860 3.562587 2.123556 3.655382 2.654421 1.762221 1.776185 0.000000 4.275794 4.908378 4.802122 4.712543 3.949807 5.912891 5.343882 5.929870 3.552967 5.537888 2.106106 2.638858 3.916209 3.487394 3.361949 1.091809 2.200802 4.704135 4.478655 3.197633 4.257211 3.652132 3.701324 4.203582 0.000000 5.260532 4.571376 5.965633 4.855144 5.330072 6.290510 6.165124 7.253374 4.126947 5.424296 2.154774 2.815693 4.288817 2.928240 2.723893 1.100681 2.894881 4.983468 4.630303 2.275450 3.432304 3.110495 2.525040 3.717996 1.778771 0.000000 5.018386 5.856880 6.102976 6.144716 5.506866 7.404813 6.673213 7.180107 5.169632 6.918551 2.094807 3.370118 4.525663 4.115899 2.635923 1.092278 3.466613 5.471033 4.685654 3.802251 4.501917 2.432723 2.975933 3.650098 1.769695 1.770131 0.000000 3.438477 4.098154 2.178140 2.963079 0.990992 3.246871 2.521429 3.277420 1.768042 4.156910 4.219417 3.283837 3.648541 4.039672 5.601283 4.335286 2.286678 3.734061 4.716855 4.308456 5.047339 6.295280 6.024839 5.876525 3.563223 4.754768 5.222765 0.000000 4.538758 3.077072 3.043041 2.156895 3.295357 0.990034 1.792670 4.059039 2.635050 3.293774 5.688964 4.274878 4.145918 4.256471 6.702868 6.190515 3.790506 3.450756 5.130440 4.794934 5.018912 7.658900 6.907201 6.649163 5.758195 6.315167 7.230774 2.834707 0.000000 C5H13NO6S4 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 0 0 0 0 0 0 0 0 0 0 298.3166 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3849,-1.2145,-.51;-1.5675,1.362,-1.3532;.716,-2.3848,.0595;-2.4853,.3672,.2874;.3111,-1.9745,1.5628;-2.9357,-1.022,-.3813;-.4293,-2.0643,-.8084;1.1943,-3.7555,.154;-1.4937,.0919,1.3404;-3.7248,1.0208,.6778;2.151,1.9947,.5259;1.0416,1.2397,-.0731;1.531,.2789,-1.1607;-.0858,2.1616,-.5945;2.694,3.0683,-.3146;1.8217,2.5028,1.8615;.6202,.658,.7403;.7286,-.0728,-1.8071;2.286,.7337,-1.8053;-.4242,2.841,.1854;.2518,2.7652,-1.4427;3.6372,3.4105,.1167;2.0261,3.939,-.3901;2.9028,2.7075,-1.3227;1.4646,1.6869,2.493;1.0578,3.2952,1.8512;2.7234,2.9181,2.3169;-.3513,-1.2374,1.5723;-2.1393,-1.5668,-.6026; 0.3849453 0.3483820 0.2240897 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 478 478 478 478 478 MxSgAt= 29 MxSgA2= 29. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 462 RedAO= T EigKep= 6.01D-06 NBF= 462 NBsUse= 462 1.00D-06 EigRej= -1.00D+00 NBFU= 462 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 478 478 478 478 478 MxSgAt= 29 MxSgA2= 29. 1 1.30909563e+00 3.32482811e+00 -1.24924090e+00 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 16 16 16 16 8 8 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014686582 0.004758885 -0.003279626 -0.002478832 -0.004976888 -0.014145316 -0.006162017 -0.002741528 -0.005911875 -0.010112488 -0.001729602 -0.002896337 0.004595172 -0.003127766 0.015808418 0.013458323 0.008704298 -0.003957967 0.010993574 -0.008963473 -0.005046608 0.005449394 0.016332685 0.000620995 -0.005396482 0.010241965 0.009681617 0.010882646 -0.013197185 0.007332037 -0.003453841 0.003175689 0.000871578 0.006200079 0.002258131 0.000343013 -0.000070404 -0.003138865 -0.005238511 -0.003281208 -0.004512067 0.001268686 -0.008027249 -0.002756244 -0.005822014 -0.000444583 -0.000267749 0.009834291 0.001147294 -0.000744785 0.000010500 0.001289716 0.000643924 0.001050096 -0.000718641 0.000796301 0.000574096 0.000430220 0.000618676 0.000290588 0.000452213 0.000655729 -0.000916841 -0.001279699 0.000492066 0.001170466 0.001411625 -0.001797830 0.000833034 0.000872403 0.000843651 -0.001076387 0.001322999 0.000915683 0.000513612 0.000796914 -0.002092868 -0.001325880 -0.001652095 0.000040803 0.000232452 0.000308057 -0.002377413 -0.000517369 -0.001846509 0.001945777 -0.000300748 0.016332685 0.005581899 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2297.46624483677 -2297.46624839877 -0.000003562002 -2297.46624834765 0.000000051121 -2297.46624845972 -0.000000112070 -2297.46624846233 -0.000000002610 -2297.46624846290 -0.000000000573 -2297.46624846294 -0.000000000037 -2297.46624846292 0.000000000021 -2297.46624846 8 2.292716847938e+03 -9.390365867422e+03 2.822787948420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549281170 LenY= 7549052208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29422.200S 2024-08-22T10:06:23.000 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 S S S S O O O O O O N C C C C C H H H H H H H H H H H H H 0.212379 0.335824 0.116253 -0.002941 -0.274546 -0.272016 -0.321297 -0.230896 -0.362884 -0.079256 0.192626 0.066618 -0.743095 -1.056521 -0.375568 -0.289956 0.185342 0.239895 0.261311 0.289509 0.265463 0.158742 0.150414 0.166661 0.164283 0.146516 0.159113 0.469442 0.428584 -0.00000 -89.12438 -89.12332 -88.90264 -88.90166 -19.20310 -19.20014 -19.17168 -19.17109 -19.16493 -19.16430 -14.31731 -10.22451 -10.22408 -10.22157 -10.18214 -10.18146 -8.18437 -8.18323 -7.98799 -7.98690 -6.14785 -6.14667 -6.14630 -6.14539 -6.14531 -6.14417 -5.95340 -5.95230 -5.94756 -5.94648 -5.94073 -5.93968 -1.19167 -1.18709 -1.07751 -1.07104 -1.06053 -1.05893 -0.93451 -0.84214 -0.82441 -0.76546 -0.71629 -0.70548 -0.69473 -0.65399 -0.64702 -0.60059 -0.58939 -0.56321 -0.54213 -0.53179 -0.52322 -0.52205 -0.50114 -0.49292 -0.47722 -0.46578 -0.45350 -0.44382 -0.43569 -0.42602 -0.41151 -0.40731 -0.40187 -0.39521 -0.39049 -0.38399 -0.38252 -0.37363 -0.36885 -0.36721 -0.36415 -0.36050 -0.35395 -0.35164 -0.34679 -0.33710 -0.29296 -0.27854 -0.22679 -0.08025 -0.07425 -0.02156 -0.00933 0.00044 0.00891 0.01376 0.01783 0.01862 0.02427 0.03677 0.04042 0.04376 0.04973 0.05126 0.05734 0.06019 0.06483 0.07100 0.07178 0.07322 0.07435 0.07937 0.08342 0.08419 0.08983 0.09530 0.10099 0.10490 0.10926 0.11427 0.11782 0.12009 0.12673 0.13247 0.13866 0.14221 0.14440 0.14820 0.15379 0.16015 0.16213 0.16842 0.17414 0.17605 0.18052 0.18822 0.19218 0.19791 0.20186 0.20633 0.21087 0.21259 0.21721 0.22369 0.23133 0.23733 0.23754 0.24291 0.24621 0.24962 0.25387 0.25967 0.26196 0.26490 0.26658 0.26948 0.27521 0.27850 0.28113 0.28483 0.28645 0.29262 0.29460 0.29720 0.29957 0.30521 0.30937 0.31099 0.31668 0.32121 0.32538 0.33007 0.33353 0.34013 0.34408 0.35200 0.35319 0.35773 0.36160 0.36951 0.37254 0.38464 0.38791 0.39184 0.39931 0.40370 0.41340 0.41751 0.42344 0.43254 0.44290 0.44880 0.45920 0.46585 0.47805 0.49751 0.52290 0.53187 0.55122 0.55819 0.56627 0.58282 0.58560 0.59212 0.60948 0.61489 0.61924 0.62893 0.63678 0.64836 0.65893 0.66165 0.66960 0.67744 0.68866 0.69173 0.70498 0.71487 0.71685 0.72669 0.73118 0.74024 0.74419 0.75509 0.76370 0.78049 0.78386 0.80110 0.82091 0.82363 0.83263 0.83644 0.85173 0.86414 0.88485 0.89065 0.89595 0.90379 0.92204 0.93156 0.93406 0.94608 0.95190 0.97727 0.98204 0.99922 1.01598 1.02126 1.03223 1.04722 1.05811 1.06624 1.06997 1.08452 1.08823 1.10099 1.10430 1.11242 1.11398 1.13536 1.14147 1.14491 1.15176 1.15775 1.16330 1.16808 1.18319 1.19502 1.20050 1.22088 1.22337 1.23021 1.24893 1.26352 1.28956 1.34151 1.36270 1.39015 1.41435 1.42192 1.44578 1.45906 1.46855 1.47789 1.48711 1.50463 1.53374 1.53875 1.55362 1.56417 1.57513 1.58308 1.59387 1.60359 1.60923 1.61915 1.62473 1.63339 1.64475 1.65082 1.65790 1.67386 1.68016 1.69586 1.70753 1.71217 1.72036 1.73098 1.73396 1.75105 1.75377 1.76431 1.77896 1.78725 1.80167 1.81118 1.83804 1.85019 1.86600 1.87338 1.89043 1.89989 1.93089 1.96530 1.96714 1.98868 2.00942 2.02086 2.03427 2.04906 2.06069 2.08924 2.13859 2.14561 2.15818 2.18201 2.19747 2.20982 2.22499 2.25754 2.29320 2.32400 2.36204 2.41324 2.44013 2.46336 2.47761 2.50925 2.52946 2.54191 2.54823 2.56770 2.58806 2.60686 2.62433 2.64283 2.65849 2.67421 2.68160 2.69976 2.70767 2.72653 2.74570 2.75995 2.77400 2.77782 2.78209 2.78519 2.79037 2.79610 2.79977 2.80732 2.81789 2.82863 2.84131 2.85227 2.86579 2.87076 2.89110 2.90738 2.91508 2.91746 2.93303 2.96786 2.99232 3.02267 3.03384 3.04029 3.05373 3.07130 3.08536 3.09493 3.10782 3.12528 3.14422 3.15495 3.20621 3.23151 3.24620 3.34247 3.47175 3.48071 3.53886 3.54894 3.54933 3.59621 3.71211 3.72961 3.74346 3.78779 3.80104 3.80805 3.81707 3.82627 3.84350 4.05805 4.15047 4.29233 4.85756 4.88606 4.92515 4.94812 4.96382 4.97466 4.97517 4.99042 4.99705 5.01402 5.06786 5.07321 5.08561 5.10428 5.14089 5.15024 5.28469 5.29248 5.46445 5.49742 7.89661 7.92743 8.09779 8.11867 17.23530 17.24925 17.27729 17.28680 17.32222 17.32919 17.39273 17.40906 17.43731 17.44620 17.46547 17.49633 23.80443 23.85405 23.86677 23.95087 23.96366 35.54462 49.81905 49.82219 49.83325 49.85568 49.87506 49.89466 189.07925 189.11319 189.19606 189.22680 1-A. 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 S S S S O O O O O O N C C C C C H H H H H H H H H H H H H 0.241652 0.337983 0.136793 0.011180 -0.305032 -0.296659 -0.372100 -0.231746 -0.400072 -0.096761 0.182641 0.057579 -0.761444 -0.987222 -0.364423 -0.289370 0.183203 0.241629 0.266191 0.286856 0.259580 0.160581 0.151853 0.167435 0.165895 0.147822 0.161446 0.486524 0.457987 -0.00000 2.00576914e+00 3.44971455e+00 -1.39607477e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0982 8.7683 -3.5485 10.7455 -147.1224 -134.1868 -123.9028 17.6929 -0.9060 -2.6800 -12.0518 0.8839 11.1679 17.6929 -0.9060 -2.6800 76.9229 101.8274 -3.1462 -11.3490 -7.2540 -22.1198 5.9838 9.5174 -6.0140 4.6514 -3333.4583 -3060.7839 -774.7089 123.6616 21.4758 165.4988 10.4643 -6.8528 -8.7607 -985.3802 -624.5130 -595.5690 -20.6664 -1.4788 27.6015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2297.4662485 7.225E-9 1.282E-5 3.966006,-12.1127111,8.1467051,11.4915694,1.1209457,2.1369743 C01 [X(C5H13N1O6S4)] -3.3897672 -2.1728665 -1.2887183 0.000009068 -0.000004968 -0.000010024 -0.000023302 -0.000028926 -0.000022620 -0.000019764 0.000008554 -0.000030061 0.000014345 -0.000002908 0.000009040 0.000007562 -0.000026620 0.000007638 0.000000145 -0.000014156 -0.000012338 -0.000000118 -0.000007992 -0.000035498 0.000011594 -0.000011728 -0.000028382 0.000009157 -0.000001349 -0.000005826 0.000001703 -0.000009956 -0.000013330 0.000009516 -0.000000403 0.000015671 -0.000012520 0.000008537 0.000002437 0.000001339 0.000014108 0.000009599 -0.000008378 -0.000009210 0.000006917 -0.000002753 0.000009896 0.000016067 0.000010833 0.000011920 0.000007281 0.000007032 0.000005100 0.000001667 -0.000009624 -0.000001274 -0.000000678 -0.000010518 0.000004379 0.000007746 -0.000007619 0.000004636 0.000004871 -0.000017723 -0.000003354 0.000009987 -0.000000596 0.000012143 0.000023135 -0.000003722 0.000008296 0.000021758 -0.000008787 0.000000938 0.000017373 0.000011677 0.000011999 0.000003184 0.000007226 0.000008349 0.000010222 0.000008004 0.000014462 0.000015765 0.000018677 0.000007390 -0.000003446 -0.000002454 -0.000007864 -0.000028154 298.3166 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.594,2.1401,-.5571;.7018,-2.0077,-1.2613;.4319,2.4216,-.0134;1.9894,-1.4918,.3511;.6113,1.9275,1.5084;3.0286,-.4974,-.3638;1.2904,1.573,-.8564;.6461,3.8602,.0249;1.2473,-.7476,1.3824;2.7861,-2.6311,.7789;-2.8703,-.7684,.5996;-1.5417,-.6387,-.0149;-1.5368,.3976,-1.1427;-.9758,-1.9978,-.4895;-3.8565,-1.4978,-.2063;-2.8045,-1.3203,1.9567;-.8921,-.289,.7808;-.668,.3114,-1.793;-2.4217,.3216,-1.7781;-.986,-2.7266,.3187;-1.5618,-2.4072,-1.3184;-4.8473,-1.3459,.2272;-3.6702,-2.5812,-.2422;-3.8814,-1.1198,-1.2293;-2.1043,-.7405,2.5613;-2.4965,-2.3766,1.9841;-3.7925,-1.2515,2.4173;.8554,.968,1.5524;2.5749,.3462,-.6138; Gaussian 16 GINC-CABRERA ALCAMI Optimization Thiosultap-sodium CONF14 water EM64L-G16RevC.01 81 C1[X(C5H13NO6S4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 298.3166 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.594,2.1401,-.5571;.7018,-2.0077,-1.2613;.4319,2.4216,-.0134;1.9894,-1.4918,.3511;.6113,1.9275,1.5084;3.0286,-.4974,-.3638;1.2904,1.573,-.8564;.6461,3.8602,.0249;1.2473,-.7476,1.3824;2.7861,-2.6311,.7789;-2.8703,-.7684,.5996;-1.5417,-.6387,-.0149;-1.5368,.3976,-1.1427;-.9758,-1.9978,-.4895;-3.8565,-1.4978,-.2063;-2.8045,-1.3203,1.9567;-.8921,-.289,.7808;-.668,.3114,-1.793;-2.4217,.3216,-1.7781;-.986,-2.7266,.3187;-1.5618,-2.4072,-1.3184;-4.8473,-1.3459,.2272;-3.6702,-2.5812,-.2422;-3.8814,-1.1198,-1.2293;-2.1043,-.7405,2.5613;-2.4965,-2.3766,1.9841;-3.7925,-1.2515,2.4173;.8554,.968,1.5524;2.5749,.3462,-.6138; Optimization Thiosultap-sodium CONF14 water Redundant internal coordinates found in file. (old form). 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 32 32 32 32 16 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 4 5 6 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 3 13 4 14 5 7 8 6 9 10 28 29 12 15 16 13 14 17 18 19 20 21 22 23 24 25 26 27 2.1163 1.8392 2.1269 1.8467 1.6101 1.4723 1.4549 1.6062 1.4724 1.4546 0.991 0.99 1.4696 1.4676 1.4665 1.5316 1.5469 1.0851 1.0887 1.0919 1.0883 1.0945 1.0921 1.0999 1.0909 1.0918 1.1007 1.0923 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 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 4 1 1 1 5 5 7 2 2 2 6 6 9 3 4 12 12 15 11 11 11 13 13 14 1 1 1 12 12 18 2 2 2 12 12 20 11 11 11 22 22 23 11 11 11 25 25 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 5 7 8 7 8 8 6 9 10 9 10 10 28 29 15 16 16 13 14 17 14 17 17 12 18 19 18 19 19 12 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.2595 103.4072 107.9776 109.5386 106.2152 107.4126 105.1967 119.9426 101.7977 110.3925 111.382 108.9594 105.1536 117.7697 111.5066 110.0845 114.9478 112.3105 110.5608 111.7454 112.4228 105.2535 111.5529 108.6678 106.8082 113.9812 106.8552 103.0625 112.8794 112.2617 107.0794 117.7249 108.3742 99.6659 110.9238 111.4173 107.8758 108.8201 113.1851 110.9808 107.669 107.6563 108.335 109.9577 113.3774 109.0289 108.4459 108.2442 107.6437 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|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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 13 13 13 3 3 3 14 14 14 4 4 4 1 7 8 2 9 10 15 15 15 16 16 16 12 12 12 16 16 16 12 12 12 15 15 15 11 11 11 14 14 14 17 17 17 11 11 11 13 13 13 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 13 13 13 4 4 4 14 14 14 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 7 8 12 18 19 6 9 10 12 20 21 28 28 28 29 29 29 13 14 17 13 14 17 22 23 24 22 23 24 25 26 27 25 26 27 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 -87.0431 29.6356 160.5383 79.1953 -46.2128 -158.8768 -139.4106 -23.832 108.9621 67.3105 -59.537 -172.1605 90.3395 -27.7118 -156.5592 68.801 -47.8235 -174.9396 74.6988 -51.6314 -167.5292 -157.7422 75.9276 -39.9701 -167.497 72.8462 -49.21 64.0646 -55.5922 -177.6484 52.885 -68.6958 171.4116 -177.259 61.1601 -58.7325 74.4056 -163.4426 -42.2985 -158.7906 -36.6389 84.5053 -41.2991 80.8527 -158.0032 -179.0498 -53.445 66.7518 54.5163 -179.879 -59.6822 -64.0917 61.5131 -178.2901 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|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. -0.00145 0.00322 0.00417 0.00490 0.00535 0.01014 0.01111 0.01251 0.01439 0.02219 0.03076 0.03888 0.04082 0.04528 0.04719 0.05510 0.05904 0.06079 0.06160 0.06183 0.06220 0.06665 0.08696 0.09174 0.09720 0.11132 0.11533 0.12137 0.12447 0.13011 0.13072 0.13318 0.14012 0.14520 0.15358 0.15882 0.16067 0.16449 0.16521 0.16898 0.17417 0.17504 0.18622 0.18723 0.19386 0.19825 0.20556 0.21030 0.21450 0.21876 0.22594 0.24047 0.25434 0.27346 0.29288 0.30934 0.31320 0.31629 0.32728 0.32995 0.33381 0.33549 0.33618 0.33800 0.33964 0.34491 0.34701 0.34826 0.35161 0.35634 0.37451 0.39292 0.40625 0.41448 0.52367 0.53220 0.58476 0.59269 0.65100 0.90423 2.24450 Angle between quadratic step and forces= 81.13 degrees. 1 2 3 0.00253597 0.00000222 0.00000000 0.00000127 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.99928 3.47561 4.01922 3.48971 3.04259 2.78233 2.74933 3.03527 2.78244 2.74880 1.87270 1.87089 2.77707 2.77341 2.77128 2.89428 2.92316 2.05050 2.05727 2.06344 2.05666 2.06823 2.06373 2.07855 2.06153 2.06322 2.07999 2.06411 1.74986 1.80480 1.88456 1.91181 1.85380 1.87470 1.83603 2.09339 1.77670 1.92671 1.94398 1.90170 1.83528 2.05547 1.94616 1.92134 2.00622 1.96019 1.92965 1.95033 1.96215 1.83702 1.94696 1.89661 1.86415 1.98935 1.86497 1.79878 1.97012 1.95934 1.86889 2.05469 1.89149 1.73950 1.93598 1.94460 1.88279 1.89927 1.97545 1.93698 1.87918 1.87896 1.89080 1.91912 1.97881 1.90291 1.89274 1.88922 1.87874 -1.51919 0.51724 2.80192 1.38222 -0.80657 -2.77292 -2.43317 -0.41595 1.90175 1.17479 -1.03912 -3.00477 1.57672 -0.48366 -2.73247 1.20080 -0.83468 -3.05327 1.30374 -0.90114 -2.92394 -2.75312 1.32519 -0.69761 -2.92337 1.27141 -0.85888 1.11814 -0.97027 -3.10055 0.92302 -1.19897 2.99170 -3.09375 1.06745 -1.02508 1.29862 -2.85261 -0.73825 -2.77142 -0.63947 1.47490 -0.72081 1.41115 -2.75768 -3.12501 -0.93279 1.16504 0.95149 -3.13948 -1.04165 -1.11861 1.07361 -3.11175 -0.00003 -0.00002 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -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 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -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 0.00000 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 -0.00034 -0.00010 0.00027 -0.00004 0.00020 0.00002 -0.00002 -0.00002 -0.00000 0.00001 -0.00006 0.00002 -0.00009 -0.00001 -0.00004 -0.00004 -0.00003 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 -0.00045 0.00004 -0.00006 -0.00002 -0.00001 0.00007 -0.00001 0.00023 -0.00017 -0.00005 0.00004 -0.00005 0.00005 0.00028 0.00003 -0.00009 -0.00006 0.00004 0.00011 -0.00010 0.00009 0.00019 -0.00028 -0.00004 -0.00030 0.00011 -0.00002 -0.00007 0.00014 0.00017 -0.00007 -0.00011 0.00032 -0.00009 0.00003 -0.00005 0.00000 -0.00005 -0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00121 0.00119 0.00112 -0.00275 -0.00254 -0.00276 0.00121 0.00130 0.00117 0.00053 0.00080 0.00075 0.00193 0.00198 0.00196 -0.00061 -0.00054 -0.00059 0.00046 0.00020 0.00023 0.00039 0.00013 0.00017 0.00010 0.00011 0.00014 0.00022 0.00022 0.00025 0.00034 0.00035 0.00035 0.00021 0.00022 0.00022 -0.00068 -0.00083 -0.00055 -0.00058 -0.00073 -0.00045 -0.00069 -0.00083 -0.00056 0.00142 0.00113 0.00103 0.00121 0.00092 0.00082 0.00147 0.00118 0.00108 -0.00034 -0.00010 0.00027 -0.00004 0.00020 0.00002 -0.00002 -0.00002 -0.00000 0.00001 -0.00006 0.00002 -0.00009 -0.00001 -0.00004 -0.00004 -0.00003 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 -0.00045 0.00004 -0.00006 -0.00002 -0.00001 0.00007 -0.00001 0.00023 -0.00017 -0.00005 0.00004 -0.00005 0.00005 0.00028 0.00003 -0.00009 -0.00006 0.00004 0.00011 -0.00010 0.00009 0.00019 -0.00028 -0.00004 -0.00030 0.00011 -0.00002 -0.00007 0.00014 0.00017 -0.00007 -0.00011 0.00032 -0.00009 0.00003 -0.00005 0.00000 -0.00005 -0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00121 0.00119 0.00112 -0.00275 -0.00254 -0.00276 0.00121 0.00130 0.00117 0.00053 0.00080 0.00075 0.00193 0.00198 0.00196 -0.00061 -0.00054 -0.00059 0.00046 0.00020 0.00023 0.00039 0.00013 0.00017 0.00010 0.00011 0.00014 0.00022 0.00022 0.00025 0.00034 0.00035 0.00035 0.00021 0.00022 0.00022 -0.00068 -0.00083 -0.00055 -0.00058 -0.00073 -0.00045 -0.00069 -0.00083 -0.00056 0.00142 0.00113 0.00103 0.00121 0.00092 0.00082 0.00147 0.00118 0.00108 3.99893 3.47551 4.01949 3.48966 3.04279 2.78235 2.74931 3.03525 2.78243 2.74881 1.87264 1.87091 2.77698 2.77340 2.77124 2.89424 2.92312 2.05051 2.05727 2.06346 2.05665 2.06822 2.06373 2.07854 2.06152 2.06322 2.07999 2.06411 1.74949 1.80435 1.88460 1.91175 1.85379 1.87469 1.83610 2.09338 1.77694 1.92654 1.94393 1.90174 1.83522 2.05552 1.94644 1.92137 2.00613 1.96013 1.92969 1.95043 1.96205 1.83711 1.94715 1.89633 1.86412 1.98905 1.86508 1.79876 1.97005 1.95948 1.86906 2.05462 1.89138 1.73981 1.93590 1.94463 1.88274 1.89927 1.97541 1.93698 1.87920 1.87898 1.89081 1.91911 1.97880 1.90290 1.89275 1.88923 1.87875 -1.51797 0.51843 2.80304 1.37947 -0.80910 -2.77568 -2.43197 -0.41465 1.90292 1.17532 -1.03832 -3.00402 1.57865 -0.48168 -2.73052 1.20019 -0.83522 -3.05386 1.30420 -0.90094 -2.92370 -2.75273 1.32532 -0.69744 -2.92327 1.27151 -0.85874 1.11836 -0.97004 -3.10030 0.92336 -1.19862 2.99204 -3.09354 1.06766 -1.02486 1.29794 -2.85344 -0.73880 -2.77200 -0.64019 1.47445 -0.72150 1.41031 -2.75823 -3.12358 -0.93166 1.16607 0.95270 -3.13856 -1.04083 -1.11715 1.07478 -3.11067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.009384 0.002537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.665863e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 478 A 462 A 462 736 478 81 81 1977.4364524344 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0425663263 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.792747 0.000000 2.116327 4.609619 0.000000 5.182286 2.126878 4.227748 0.000000 3.028951 4.812918 1.610070 3.863917 0.000000 5.325628 2.915544 3.922596 1.606196 3.902360 0.000000 2.954803 3.651262 1.472345 3.367467 2.485744 2.747872 0.000000 2.883596 6.007384 1.454884 5.527607 2.436615 4.981575 2.534337 0.000000 4.491500 2.978925 3.557748 1.472402 2.752555 2.506907 3.224806 4.841060 0.000000 6.613237 2.982510 5.630352 1.454605 5.103214 2.432537 4.752507 6.876418 2.505916 0.000000 3.380283 4.214080 4.632100 4.919500 4.496091 5.983199 4.991358 5.841102 4.191409 5.957933 0.000000 2.831651 2.908763 3.641465 3.651056 3.679736 4.585777 3.690592 5.002710 3.121334 4.830111 1.469562 0.000000 1.839211 3.287970 3.041061 4.270309 3.739435 4.717139 3.075262 4.256550 3.929272 5.617274 2.484575 1.531587 0.000000 4.184390 1.846674 4.662611 3.123337 4.681706 4.278177 4.245178 6.100098 3.163765 4.020248 2.507309 1.546868 2.545433 0.000000 4.298398 4.706479 5.812816 5.872358 5.884977 6.959169 6.028518 7.002413 5.397693 6.810215 1.467627 2.476482 3.138448 2.937394 0.000000 4.445113 4.808540 5.325207 5.058551 4.734633 6.331454 5.749208 6.517320 4.132233 5.861814 1.466497 2.438544 3.763548 3.128425 2.411701 0.000000 2.860617 3.108757 3.119466 3.151858 2.775244 4.089658 3.303140 4.489153 2.269193 4.360595 2.043538 1.085078 2.141736 2.130944 3.350099 2.470596 0.000000 2.393536 2.745361 2.971449 3.861356 3.891912 4.044960 2.510829 4.198246 3.856503 5.215723 3.426422 2.197151 1.088661 2.669487 3.994642 4.613787 2.652343 0.000000 2.341537 3.930468 3.958116 5.222929 4.751644 5.690050 4.024321 5.018292 4.959126 6.509812 2.653764 2.192071 1.091924 3.021647 2.799874 4.097626 3.043056 1.753777 0.000000 4.982146 2.421105 5.350247 3.221557 5.062307 4.642410 5.004972 6.792309 3.167857 3.801249 2.732083 2.186259 3.492808 1.088336 3.166299 2.822752 2.482838 3.713447 3.968522 0.000000 4.610660 2.299293 5.384676 4.029354 5.612619 5.062633 4.918376 6.779257 4.235445 4.832493 2.841873 2.197057 2.810319 1.094460 2.707269 3.667627 3.056420 2.900797 2.897718 1.764531 0.000000 4.832359 5.783231 6.490137 6.839325 6.492478 7.943485 6.882287 7.571076 6.231884 7.760458 2.093004 3.389069 3.984388 3.990815 1.092080 2.676643 4.131254 4.928926 3.561644 4.101750 3.782773 0.000000 5.167310 4.525749 6.473659 5.793970 6.459415 7.016542 6.499485 7.758434 5.493960 6.536798 2.152867 2.890679 3.772990 2.767911 1.099919 2.678482 3.744214 4.448114 3.513430 2.746105 2.373618 1.769641 0.000000 4.038681 4.668541 5.711751 6.091149 6.079842 6.991778 5.842773 6.846219 5.767407 7.125514 2.119091 2.679650 2.794040 3.124180 1.090912 3.368994 3.696860 3.562587 2.123556 3.655382 2.654421 1.762221 1.776185 0.000000 4.275794 4.908378 4.802122 4.712543 3.949807 5.912891 5.343882 5.929870 3.552967 5.537888 2.106106 2.638858 3.916209 3.487394 3.361949 1.091809 2.200802 4.704135 4.478655 3.197633 4.257211 3.652132 3.701324 4.203582 0.000000 5.260532 4.571376 5.965633 4.855144 5.330072 6.290510 6.165124 7.253374 4.126947 5.424296 2.154774 2.815693 4.288817 2.928240 2.723893 1.100681 2.894881 4.983468 4.630303 2.275450 3.432304 3.110495 2.525040 3.717996 1.778771 0.000000 5.018386 5.856880 6.102976 6.144716 5.506866 7.404813 6.673213 7.180107 5.169632 6.918551 2.094807 3.370118 4.525663 4.115899 2.635923 1.092278 3.466613 5.471033 4.685654 3.802251 4.501917 2.432723 2.975933 3.650098 1.769695 1.770131 0.000000 3.438477 4.098154 2.178140 2.963079 0.990992 3.246871 2.521429 3.277420 1.768042 4.156910 4.219417 3.283837 3.648541 4.039672 5.601283 4.335286 2.286678 3.734061 4.716855 4.308456 5.047339 6.295280 6.024839 5.876525 3.563223 4.754768 5.222765 0.000000 4.538758 3.077072 3.043041 2.156895 3.295357 0.990034 1.792670 4.059039 2.635050 3.293774 5.688964 4.274878 4.145918 4.256471 6.702868 6.190515 3.790506 3.450756 5.130440 4.794934 5.018912 7.658900 6.907201 6.649163 5.758195 6.315167 7.230774 2.834707 0.000000 C5H13NO6S4 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 0 0 0 0 0 0 0 0 0 0 298.3166 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3849,-1.2145,-.51;-1.5675,1.362,-1.3532;.716,-2.3848,.0595;-2.4853,.3672,.2874;.3111,-1.9745,1.5628;-2.9357,-1.022,-.3813;-.4293,-2.0643,-.8084;1.1943,-3.7555,.154;-1.4937,.0919,1.3404;-3.7248,1.0208,.6778;2.151,1.9947,.5259;1.0416,1.2397,-.0731;1.531,.2789,-1.1607;-.0858,2.1616,-.5945;2.694,3.0683,-.3146;1.8217,2.5028,1.8615;.6202,.658,.7403;.7286,-.0728,-1.8071;2.286,.7337,-1.8053;-.4242,2.841,.1854;.2518,2.7652,-1.4427;3.6372,3.4105,.1167;2.0261,3.939,-.3901;2.9028,2.7075,-1.3227;1.4646,1.6869,2.493;1.0578,3.2952,1.8512;2.7234,2.9181,2.3169;-.3513,-1.2374,1.5723;-2.1393,-1.5668,-.6026; 0.3849453 0.3483820 0.2240897 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 462 RedAO= T EigKep= 6.01D-06 NBF= 462 NBsUse= 462 1.00D-06 EigRej= -1.00D+00 NBFU= 462 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 478 478 478 478 478 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2297.46624846295 -2297.46624846 1 2.292716850184e+03 -9.390365871639e+03 2.822787950391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549281170 LenY= 7549052208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8951 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5774492648. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 106953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.43D-14 1.11D-09 XBig12= 1.69D+02 3.39D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.43D-14 1.11D-09 XBig12= 4.23D+01 8.16D-01. 87 vectors produced by pass 2 Test12= 3.43D-14 1.11D-09 XBig12= 5.23D-01 6.77D-02. 87 vectors produced by pass 3 Test12= 3.43D-14 1.11D-09 XBig12= 2.92D-03 5.32D-03. 87 vectors produced by pass 4 Test12= 3.43D-14 1.11D-09 XBig12= 1.49D-05 2.97D-04. 80 vectors produced by pass 5 Test12= 3.43D-14 1.11D-09 XBig12= 3.26D-08 1.46D-05. 31 vectors produced by pass 6 Test12= 3.43D-14 1.11D-09 XBig12= 4.24D-11 5.31D-07. 3 vectors produced by pass 7 Test12= 3.43D-14 1.11D-09 XBig12= 6.17D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 549 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.851 14.898 254.128 -6.696 -13.953 215.797 283.275 14.543 265.957 -5.148 -20.576 246.066 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10575.200S 2024-08-22T10:28:34.000 -89.12438 -89.12332 -88.90264 -88.90166 -19.20310 -19.20014 -19.17168 -19.17109 -19.16493 -19.16430 -14.31731 -10.22451 -10.22408 -10.22157 -10.18214 -10.18146 -8.18437 -8.18323 -7.98799 -7.98690 -6.14785 -6.14667 -6.14630 -6.14539 -6.14531 -6.14417 -5.95340 -5.95230 -5.94756 -5.94648 -5.94073 -5.93968 -1.19167 -1.18709 -1.07751 -1.07104 -1.06053 -1.05893 -0.93451 -0.84214 -0.82441 -0.76546 -0.71629 -0.70548 -0.69473 -0.65399 -0.64702 -0.60059 -0.58939 -0.56321 -0.54213 -0.53179 -0.52322 -0.52205 -0.50114 -0.49292 -0.47722 -0.46578 -0.45350 -0.44382 -0.43569 -0.42602 -0.41151 -0.40731 -0.40187 -0.39521 -0.39049 -0.38399 -0.38252 -0.37363 -0.36885 -0.36721 -0.36415 -0.36050 -0.35395 -0.35164 -0.34679 -0.33710 -0.29296 -0.27854 -0.22679 -0.08025 -0.07425 -0.02156 -0.00933 0.00044 0.00891 0.01376 0.01783 0.01862 0.02427 0.03677 0.04042 0.04376 0.04973 0.05126 0.05734 0.06019 0.06483 0.07100 0.07178 0.07322 0.07435 0.07937 0.08342 0.08419 0.08983 0.09530 0.10099 0.10490 0.10926 0.11427 0.11782 0.12009 0.12673 0.13247 0.13866 0.14221 0.14440 0.14820 0.15379 0.16015 0.16213 0.16842 0.17414 0.17605 0.18052 0.18822 0.19218 0.19791 0.20186 0.20633 0.21087 0.21259 0.21721 0.22369 0.23133 0.23733 0.23754 0.24291 0.24621 0.24962 0.25387 0.25967 0.26196 0.26490 0.26658 0.26948 0.27521 0.27850 0.28113 0.28483 0.28645 0.29262 0.29460 0.29720 0.29957 0.30521 0.30937 0.31099 0.31668 0.32121 0.32538 0.33007 0.33353 0.34013 0.34408 0.35200 0.35319 0.35773 0.36160 0.36951 0.37254 0.38464 0.38791 0.39184 0.39931 0.40370 0.41340 0.41751 0.42344 0.43254 0.44290 0.44880 0.45920 0.46585 0.47805 0.49751 0.52290 0.53187 0.55122 0.55819 0.56627 0.58282 0.58560 0.59212 0.60948 0.61489 0.61924 0.62893 0.63678 0.64836 0.65893 0.66165 0.66960 0.67744 0.68866 0.69173 0.70498 0.71487 0.71685 0.72669 0.73118 0.74024 0.74419 0.75509 0.76370 0.78049 0.78386 0.80110 0.82091 0.82363 0.83263 0.83644 0.85173 0.86414 0.88485 0.89065 0.89595 0.90379 0.92204 0.93156 0.93406 0.94608 0.95190 0.97727 0.98204 0.99922 1.01598 1.02126 1.03223 1.04722 1.05811 1.06624 1.06997 1.08452 1.08823 1.10099 1.10430 1.11242 1.11398 1.13536 1.14147 1.14491 1.15176 1.15775 1.16330 1.16808 1.18319 1.19502 1.20050 1.22088 1.22337 1.23021 1.24893 1.26352 1.28956 1.34151 1.36270 1.39015 1.41435 1.42192 1.44578 1.45906 1.46855 1.47789 1.48711 1.50463 1.53374 1.53875 1.55362 1.56417 1.57513 1.58308 1.59387 1.60359 1.60923 1.61915 1.62473 1.63339 1.64475 1.65082 1.65790 1.67386 1.68016 1.69586 1.70753 1.71217 1.72036 1.73098 1.73396 1.75105 1.75377 1.76431 1.77896 1.78725 1.80167 1.81118 1.83804 1.85019 1.86600 1.87338 1.89043 1.89989 1.93089 1.96530 1.96714 1.98868 2.00942 2.02086 2.03427 2.04906 2.06069 2.08924 2.13859 2.14561 2.15818 2.18201 2.19747 2.20982 2.22499 2.25754 2.29320 2.32400 2.36204 2.41324 2.44013 2.46336 2.47761 2.50925 2.52946 2.54191 2.54823 2.56770 2.58806 2.60686 2.62433 2.64283 2.65849 2.67421 2.68160 2.69976 2.70767 2.72653 2.74570 2.75995 2.77400 2.77782 2.78209 2.78519 2.79037 2.79610 2.79977 2.80732 2.81789 2.82863 2.84131 2.85227 2.86579 2.87076 2.89110 2.90738 2.91508 2.91746 2.93303 2.96786 2.99232 3.02267 3.03384 3.04029 3.05373 3.07130 3.08536 3.09493 3.10782 3.12528 3.14422 3.15495 3.20621 3.23151 3.24620 3.34247 3.47175 3.48071 3.53886 3.54894 3.54933 3.59621 3.71211 3.72961 3.74346 3.78779 3.80104 3.80805 3.81707 3.82627 3.84350 4.05805 4.15047 4.29233 4.85756 4.88606 4.92515 4.94812 4.96382 4.97466 4.97517 4.99042 4.99705 5.01402 5.06786 5.07321 5.08561 5.10428 5.14089 5.15024 5.28469 5.29248 5.46445 5.49742 7.89661 7.92743 8.09779 8.11867 17.23530 17.24925 17.27729 17.28680 17.32222 17.32919 17.39273 17.40906 17.43731 17.44620 17.46547 17.49633 23.80443 23.85405 23.86677 23.95087 23.96366 35.54462 49.81905 49.82219 49.83325 49.85568 49.87506 49.89466 189.07925 189.11319 189.19606 189.22680 1-A. 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 S S S S O O O O O O N C C C C C H H H H H H H H H H H H H 0.241652 0.337983 0.136793 0.011181 -0.305032 -0.296659 -0.372100 -0.231747 -0.400072 -0.096762 0.182641 0.057579 -0.761444 -0.987222 -0.364423 -0.289370 0.183203 0.241629 0.266191 0.286855 0.259580 0.160581 0.151853 0.167435 0.165895 0.147822 0.161446 0.486524 0.457987 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S S S O O O O O O N C C C C C 0.241652 0.337983 0.136793 0.011181 0.181492 0.161328 -0.372100 -0.231747 -0.400072 -0.096762 0.182641 0.240782 -0.253625 -0.440786 0.115446 0.185793 0.00000 2.00576827e+00 3.44971484e+00 -1.39607457e+00 2.58851267e+02 1.48978961e+01 2.54128280e+02 -6.69563749e+00 -1.39525236e+01 2.15797116e+02 -28.0576 -11.7112 -6.2371 0.0014 0.0023 0.0024 15.2548 43.0309 76.6267 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2297.4662485 3.93E-9 1.282E-5 0.2098887 0.2276503 -2297.2385982 -2297.237654 -2297.3013485 3.9660075,-12.1127145,8.146707,11.4915689,1.1209463,2.1369721 C01 [X(C5H13N1O6S4)] -3.3897665 -2.1728671 -1.2887181 -0.3338664 -0.137615 -0.1428935 -0.0417701 -0.2251444 0.0416253 -0.0681044 -0.0600258 -0.1425106 -0.4996291 0.0243196 -0.0065478 0.0357116 -0.2246768 -0.0312928 -0.2211305 -0.0408616 -0.2259468 3.1164954 0.3817392 0.211625 0.1095029 3.2475321 0.0463849 0.2624509 0.1660859 2.763634 3.3811965 -0.1877398 0.1939126 -0.1164279 3.0304898 -0.0347849 0.5105804 -0.0500928 2.7418176 -0.9605595 0.0752592 -0.2911975 0.2433909 -1.2033893 0.4657787 -0.4322698 0.2661845 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0.4835458 -0.1251452 -0.1194092 -0.1986574 0.5978032 0.0392076 -0.0773636 -0.0440874 -0.0142991 0.0171248 -0.0370749 -0.0428952 -0.0327162 0.0162599 0.0860328 -0.0233064 0.0855162 -0.0597692 -0.0314472 -0.0618462 0.0900855 0.0145959 0.104336 0.0879556 0.0554498 -0.0928482 -0.080766 -0.0223811 -0.0511566 -0.048681 -0.0006009 0.1333064 0.0011345 0.041986 0.0370482 0.0517055 0.0026365 0.0591114 0.0759849 0.0488786 0.0650683 -0.0118521 -0.0169273 -0.0462863 0.0543309 0.1255122 -0.015943 0.1120659 -0.0519655 0.0735011 -0.185442 -0.0054134 0.0646175 0.0151219 0.0632997 -0.0466288 0.1193147 -0.0306476 0.0527231 0.0000611 0.0795641 -0.0408934 -0.0792059 -0.3017558 -0.0775833 -0.073439 0.0029394 0.0550235 0.0998497 -0.0224593 0.0110196 -0.0310873 0.0352169 0.1009473 -0.0455289 0.071861 -0.1560932 -0.0089486 -0.0938425 -0.1329349 -0.1170519 -0.0058291 -0.064417 -0.0672507 -0.0332356 -0.0330532 0.075512 0.1064249 -0.0306477 0.0618638 -0.2812027 0.1401584 0.0272762 -0.0232892 -0.0430153 -0.1501235 0.0127157 0.1432675 0.0311817 0.0826977 0.0249586 0.1047392 0.0302457 -0.0002247 0.5082577 -0.179456 0.0499667 -0.2634208 1.0943857 -0.0368123 0.0345203 0.0269852 0.3965456 0.6091535 -0.3322287 0.029095 -0.1777091 0.9217335 -0.0476315 0.0160052 -0.1048294 0.4343117 270.2789547|7.0401815|243.5447109|11.7367529|8.1332113|214.952997 0.000009053 -0.000004944 -0.000010017 -0.000023282 -0.000028929 -0.000022603 -0.000019702 0.000008490 -0.000030091 0.000014338 -0.000002921 0.000009036 0.000007547 -0.000026597 0.000007631 0.000000135 -0.000014156 -0.000012327 -0.000000143 -0.000007965 -0.000035479 0.000011579 -0.000011709 -0.000028372 0.000009179 -0.000001360 -0.000005846 0.000001686 -0.000009925 -0.000013335 0.000009541 -0.000000367 0.000015670 -0.000012509 0.000008514 0.000002440 0.000001331 0.000014084 0.000009602 -0.000008390 -0.000009198 0.000006922 -0.000002748 0.000009887 0.000016071 0.000010830 0.000011913 0.000007281 0.000007024 0.000005099 0.000001663 -0.000009624 -0.000001271 -0.000000680 -0.000010518 0.000004384 0.000007746 -0.000007619 0.000004638 0.000004868 -0.000017724 -0.000003354 0.000009985 -0.000000611 0.000012144 0.000023140 -0.000003721 0.000008286 0.000021758 -0.000008787 0.000000942 0.000017362 0.000011678 0.000012001 0.000003184 0.000007227 0.000008345 0.000010221 0.000007997 0.000014462 0.000015769 0.000018681 0.000007374 -0.000003441 -0.000002447 -0.000007867 -0.000028157 298.3166 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.594,2.1401,-.5571;.7018,-2.0077,-1.2613;.4319,2.4216,-.0134;1.9894,-1.4918,.3511;.6113,1.9275,1.5084;3.0286,-.4974,-.3638;1.2904,1.573,-.8564;.6461,3.8602,.0249;1.2473,-.7476,1.3824;2.7861,-2.6311,.7789;-2.8703,-.7684,.5996;-1.5417,-.6387,-.0149;-1.5368,.3976,-1.1427;-.9758,-1.9978,-.4895;-3.8565,-1.4978,-.2063;-2.8045,-1.3203,1.9567;-.8921,-.289,.7808;-.668,.3114,-1.793;-2.4217,.3216,-1.7781;-.986,-2.7266,.3187;-1.5618,-2.4072,-1.3184;-4.8473,-1.3459,.2272;-3.6702,-2.5812,-.2422;-3.8814,-1.1198,-1.2293;-2.1043,-.7405,2.5613;-2.4965,-2.3766,1.9841;-3.7925,-1.2515,2.4173;.8554,.968,1.5524;2.5749,.3462,-.6138; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C5H13NO6S4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 298.3166 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.594,2.1401,-.5571;.7018,-2.0077,-1.2613;.4319,2.4216,-.0134;1.9894,-1.4918,.3511;.6113,1.9275,1.5084;3.0286,-.4974,-.3638;1.2904,1.573,-.8564;.6461,3.8602,.0249;1.2473,-.7476,1.3824;2.7861,-2.6311,.7789;-2.8703,-.7684,.5996;-1.5417,-.6387,-.0149;-1.5368,.3976,-1.1427;-.9758,-1.9978,-.4895;-3.8565,-1.4978,-.2063;-2.8045,-1.3203,1.9567;-.8921,-.289,.7808;-.668,.3114,-1.793;-2.4217,.3216,-1.7781;-.986,-2.7266,.3187;-1.5618,-2.4072,-1.3184;-4.8473,-1.3459,.2272;-3.6702,-2.5812,-.2422;-3.8814,-1.1198,-1.2293;-2.1043,-.7405,2.5613;-2.4965,-2.3766,1.9841;-3.7925,-1.2515,2.4173;.8554,.968,1.5524;2.5749,.3462,-.6138; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Thiosultap-sodium CONF14 water Redundant internal coordinates found in file. (old form). 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 32 32 32 32 16 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 478 A 462 A 462 736 478 81 81 1977.4364524344 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0425663263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.792747 0.000000 2.116327 4.609619 0.000000 5.182286 2.126878 4.227748 0.000000 3.028951 4.812918 1.610070 3.863917 0.000000 5.325628 2.915544 3.922596 1.606196 3.902360 0.000000 2.954803 3.651262 1.472345 3.367467 2.485744 2.747872 0.000000 2.883596 6.007384 1.454884 5.527607 2.436615 4.981575 2.534337 0.000000 4.491500 2.978925 3.557748 1.472402 2.752555 2.506907 3.224806 4.841060 0.000000 6.613237 2.982510 5.630352 1.454605 5.103214 2.432537 4.752507 6.876418 2.505916 0.000000 3.380283 4.214080 4.632100 4.919500 4.496091 5.983199 4.991358 5.841102 4.191409 5.957933 0.000000 2.831651 2.908763 3.641465 3.651056 3.679736 4.585777 3.690592 5.002710 3.121334 4.830111 1.469562 0.000000 1.839211 3.287970 3.041061 4.270309 3.739435 4.717139 3.075262 4.256550 3.929272 5.617274 2.484575 1.531587 0.000000 4.184390 1.846674 4.662611 3.123337 4.681706 4.278177 4.245178 6.100098 3.163765 4.020248 2.507309 1.546868 2.545433 0.000000 4.298398 4.706479 5.812816 5.872358 5.884977 6.959169 6.028518 7.002413 5.397693 6.810215 1.467627 2.476482 3.138448 2.937394 0.000000 4.445113 4.808540 5.325207 5.058551 4.734633 6.331454 5.749208 6.517320 4.132233 5.861814 1.466497 2.438544 3.763548 3.128425 2.411701 0.000000 2.860617 3.108757 3.119466 3.151858 2.775244 4.089658 3.303140 4.489153 2.269193 4.360595 2.043538 1.085078 2.141736 2.130944 3.350099 2.470596 0.000000 2.393536 2.745361 2.971449 3.861356 3.891912 4.044960 2.510829 4.198246 3.856503 5.215723 3.426422 2.197151 1.088661 2.669487 3.994642 4.613787 2.652343 0.000000 2.341537 3.930468 3.958116 5.222929 4.751644 5.690050 4.024321 5.018292 4.959126 6.509812 2.653764 2.192071 1.091924 3.021647 2.799874 4.097626 3.043056 1.753777 0.000000 4.982146 2.421105 5.350247 3.221557 5.062307 4.642410 5.004972 6.792309 3.167857 3.801249 2.732083 2.186259 3.492808 1.088336 3.166299 2.822752 2.482838 3.713447 3.968522 0.000000 4.610660 2.299293 5.384676 4.029354 5.612619 5.062633 4.918376 6.779257 4.235445 4.832493 2.841873 2.197057 2.810319 1.094460 2.707269 3.667627 3.056420 2.900797 2.897718 1.764531 0.000000 4.832359 5.783231 6.490137 6.839325 6.492478 7.943485 6.882287 7.571076 6.231884 7.760458 2.093004 3.389069 3.984388 3.990815 1.092080 2.676643 4.131254 4.928926 3.561644 4.101750 3.782773 0.000000 5.167310 4.525749 6.473659 5.793970 6.459415 7.016542 6.499485 7.758434 5.493960 6.536798 2.152867 2.890679 3.772990 2.767911 1.099919 2.678482 3.744214 4.448114 3.513430 2.746105 2.373618 1.769641 0.000000 4.038681 4.668541 5.711751 6.091149 6.079842 6.991778 5.842773 6.846219 5.767407 7.125514 2.119091 2.679650 2.794040 3.124180 1.090912 3.368994 3.696860 3.562587 2.123556 3.655382 2.654421 1.762221 1.776185 0.000000 4.275794 4.908378 4.802122 4.712543 3.949807 5.912891 5.343882 5.929870 3.552967 5.537888 2.106106 2.638858 3.916209 3.487394 3.361949 1.091809 2.200802 4.704135 4.478655 3.197633 4.257211 3.652132 3.701324 4.203582 0.000000 5.260532 4.571376 5.965633 4.855144 5.330072 6.290510 6.165124 7.253374 4.126947 5.424296 2.154774 2.815693 4.288817 2.928240 2.723893 1.100681 2.894881 4.983468 4.630303 2.275450 3.432304 3.110495 2.525040 3.717996 1.778771 0.000000 5.018386 5.856880 6.102976 6.144716 5.506866 7.404813 6.673213 7.180107 5.169632 6.918551 2.094807 3.370118 4.525663 4.115899 2.635923 1.092278 3.466613 5.471033 4.685654 3.802251 4.501917 2.432723 2.975933 3.650098 1.769695 1.770131 0.000000 3.438477 4.098154 2.178140 2.963079 0.990992 3.246871 2.521429 3.277420 1.768042 4.156910 4.219417 3.283837 3.648541 4.039672 5.601283 4.335286 2.286678 3.734061 4.716855 4.308456 5.047339 6.295280 6.024839 5.876525 3.563223 4.754768 5.222765 0.000000 4.538758 3.077072 3.043041 2.156895 3.295357 0.990034 1.792670 4.059039 2.635050 3.293774 5.688964 4.274878 4.145918 4.256471 6.702868 6.190515 3.790506 3.450756 5.130440 4.794934 5.018912 7.658900 6.907201 6.649163 5.758195 6.315167 7.230774 2.834707 0.000000 C5H13NO6S4 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 0 0 0 0 0 0 0 0 0 0 298.3166 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3849,-1.2145,-.51;-1.5675,1.362,-1.3532;.716,-2.3848,.0595;-2.4853,.3672,.2874;.3111,-1.9745,1.5628;-2.9357,-1.022,-.3813;-.4293,-2.0643,-.8084;1.1943,-3.7555,.154;-1.4937,.0919,1.3404;-3.7248,1.0208,.6778;2.151,1.9947,.5259;1.0416,1.2397,-.0731;1.531,.2789,-1.1607;-.0858,2.1616,-.5945;2.694,3.0683,-.3146;1.8217,2.5028,1.8615;.6202,.658,.7403;.7286,-.0728,-1.8071;2.286,.7337,-1.8053;-.4242,2.841,.1854;.2518,2.7652,-1.4427;3.6372,3.4105,.1167;2.0261,3.939,-.3901;2.9028,2.7075,-1.3227;1.4646,1.6869,2.493;1.0578,3.2952,1.8512;2.7234,2.9181,2.3169;-.3513,-1.2374,1.5723;-2.1393,-1.5668,-.6026; 0.3849453 0.3483820 0.2240897 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 462 RedAO= T EigKep= 6.01D-06 NBF= 462 NBsUse= 462 1.00D-06 EigRej= -1.00D+00 NBFU= 462 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 478 478 478 478 478 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2297.46624846296 -2297.46624846 1 2.292716847627e+03 -9.390365869718e+03 2.822787951027e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549281170 LenY= 7549052208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT141.900S 2024-08-22T10:28:53.000 -89.12438 -89.12332 -88.90264 -88.90166 -19.20310 -19.20014 -19.17168 -19.17109 -19.16493 -19.16430 -14.31731 -10.22451 -10.22408 -10.22157 -10.18214 -10.18146 -8.18437 -8.18323 -7.98799 -7.98690 -6.14785 -6.14667 -6.14630 -6.14539 -6.14531 -6.14417 -5.95340 -5.95230 -5.94756 -5.94648 -5.94073 -5.93968 -1.19167 -1.18709 -1.07751 -1.07104 -1.06053 -1.05893 -0.93451 -0.84214 -0.82441 -0.76546 -0.71629 -0.70548 -0.69473 -0.65399 -0.64702 -0.60059 -0.58939 -0.56321 -0.54213 -0.53179 -0.52322 -0.52205 -0.50114 -0.49292 -0.47722 -0.46578 -0.45350 -0.44382 -0.43569 -0.42602 -0.41151 -0.40731 -0.40187 -0.39521 -0.39049 -0.38399 -0.38252 -0.37363 -0.36885 -0.36721 -0.36415 -0.36050 -0.35395 -0.35164 -0.34679 -0.33710 -0.29296 -0.27854 -0.22679 -0.08025 -0.07425 -0.02156 -0.00933 0.00044 0.00891 0.01376 0.01783 0.01862 0.02427 0.03677 0.04042 0.04376 0.04973 0.05126 0.05734 0.06019 0.06483 0.07100 0.07178 0.07322 0.07435 0.07937 0.08342 0.08419 0.08983 0.09530 0.10099 0.10490 0.10926 0.11427 0.11782 0.12009 0.12673 0.13247 0.13866 0.14221 0.14440 0.14820 0.15379 0.16015 0.16213 0.16842 0.17414 0.17605 0.18052 0.18822 0.19218 0.19791 0.20186 0.20633 0.21087 0.21259 0.21721 0.22369 0.23133 0.23733 0.23754 0.24291 0.24621 0.24962 0.25387 0.25967 0.26196 0.26490 0.26658 0.26948 0.27521 0.27850 0.28113 0.28483 0.28645 0.29262 0.29460 0.29720 0.29957 0.30521 0.30937 0.31099 0.31668 0.32121 0.32538 0.33007 0.33353 0.34013 0.34408 0.35200 0.35319 0.35773 0.36160 0.36951 0.37254 0.38464 0.38791 0.39184 0.39931 0.40370 0.41340 0.41751 0.42344 0.43254 0.44290 0.44880 0.45920 0.46585 0.47805 0.49751 0.52290 0.53187 0.55122 0.55819 0.56627 0.58282 0.58560 0.59212 0.60948 0.61489 0.61924 0.62893 0.63678 0.64836 0.65893 0.66165 0.66960 0.67744 0.68866 0.69173 0.70498 0.71487 0.71685 0.72669 0.73118 0.74024 0.74419 0.75509 0.76370 0.78049 0.78386 0.80110 0.82091 0.82363 0.83263 0.83644 0.85173 0.86414 0.88485 0.89065 0.89595 0.90379 0.92204 0.93156 0.93406 0.94608 0.95190 0.97727 0.98204 0.99922 1.01598 1.02126 1.03223 1.04722 1.05811 1.06624 1.06997 1.08452 1.08823 1.10099 1.10430 1.11242 1.11398 1.13536 1.14147 1.14491 1.15176 1.15775 1.16330 1.16808 1.18319 1.19502 1.20050 1.22088 1.22337 1.23021 1.24893 1.26352 1.28956 1.34151 1.36270 1.39015 1.41435 1.42192 1.44578 1.45906 1.46855 1.47789 1.48711 1.50463 1.53374 1.53875 1.55362 1.56417 1.57513 1.58308 1.59387 1.60359 1.60923 1.61915 1.62473 1.63339 1.64475 1.65082 1.65790 1.67386 1.68016 1.69586 1.70753 1.71217 1.72036 1.73098 1.73396 1.75105 1.75377 1.76431 1.77896 1.78725 1.80167 1.81118 1.83804 1.85019 1.86600 1.87338 1.89043 1.89989 1.93089 1.96530 1.96714 1.98868 2.00942 2.02086 2.03427 2.04906 2.06069 2.08924 2.13859 2.14561 2.15818 2.18201 2.19747 2.20982 2.22499 2.25754 2.29320 2.32400 2.36204 2.41324 2.44013 2.46336 2.47761 2.50925 2.52946 2.54191 2.54823 2.56770 2.58806 2.60686 2.62433 2.64283 2.65849 2.67421 2.68160 2.69976 2.70767 2.72653 2.74570 2.75995 2.77400 2.77782 2.78209 2.78519 2.79037 2.79610 2.79977 2.80732 2.81789 2.82863 2.84131 2.85227 2.86579 2.87076 2.89110 2.90738 2.91508 2.91746 2.93303 2.96786 2.99232 3.02267 3.03384 3.04029 3.05373 3.07130 3.08536 3.09493 3.10782 3.12528 3.14422 3.15495 3.20621 3.23151 3.24620 3.34247 3.47175 3.48071 3.53886 3.54894 3.54933 3.59621 3.71211 3.72961 3.74346 3.78779 3.80104 3.80805 3.81707 3.82627 3.84350 4.05805 4.15047 4.29233 4.85756 4.88606 4.92515 4.94812 4.96382 4.97466 4.97517 4.99042 4.99705 5.01402 5.06786 5.07321 5.08561 5.10428 5.14089 5.15024 5.28469 5.29248 5.46445 5.49742 7.89661 7.92743 8.09779 8.11867 17.23530 17.24925 17.27729 17.28680 17.32222 17.32919 17.39273 17.40906 17.43731 17.44620 17.46547 17.49633 23.80443 23.85405 23.86677 23.95087 23.96366 35.54462 49.81905 49.82219 49.83325 49.85568 49.87506 49.89466 189.07925 189.11319 189.19606 189.22680 1-A. 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 S S S S O O O O O O N C C C C C H H H H H H H H H H H H H 0.241652 0.337983 0.136792 0.011180 -0.305032 -0.296659 -0.372100 -0.231746 -0.400072 -0.096761 0.182641 0.057579 -0.761444 -0.987222 -0.364423 -0.289370 0.183203 0.241629 0.266191 0.286856 0.259580 0.160581 0.151853 0.167435 0.165895 0.147822 0.161446 0.486524 0.457987 0.00000 5.0982 8.7683 -3.5485 10.7455 -147.1224 -134.1868 -123.9028 17.6929 -0.9060 -2.6800 -12.0518 0.8839 11.1679 17.6929 -0.9060 -2.6800 76.9229 101.8273 -3.1462 -11.3490 -7.2540 -22.1198 5.9838 9.5174 -6.0140 4.6514 -3333.4582 -3060.7838 -774.7088 123.6616 21.4758 165.4987 10.4643 -6.8528 -8.7607 -985.3802 -624.5130 -595.5690 -20.6664 -1.4788 27.6015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Thiosultap-sodiumCONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2297.4662485 RMSD=5.129e-09 Dipole=-3.3897674,-2.1728659,-1.2887182 Quadrupole=3.9660046,-12.1127067,8.1467021,11.4915693,1.1209459,2.1369765 PG=C01 [X(C5H13N1O6S4)] 0 -1.5939578773 2.1401103605 -0.5571107259 0 0.7018189665 -2.0076593532 -1.2612687187 0 0.4318781831 2.4216357475 -0.01344564 0 1.9893822522 -1.4918212896 0.3510909661 0 0.6112887295 1.9274510416 1.5083690361 0 3.0286317277 -0.4974250532 -0.3637536446 0 1.2904328297 1.573027981 -0.8563867824 0 0.6460856802 3.8601520382 0.0249450724 0 1.2473253467 -0.7476447878 1.3823617509 0 2.7861213611 -2.6311433227 0.7789071433 0 -2.8702867515 -0.7683900864 0.5995762767 0 -1.5416752779 -0.638650734 -0.014893091 0 -1.5368479061 0.3975574491 -1.1427265119 0 -0.975839626 -1.9978218485 -0.4895359373 0 -3.8564632503 -1.4977746581 -0.2062665136 0 -2.8045367091 -1.3203051994 1.9566614133 0 -0.892062913 -0.2889773576 0.7807998533 0 -0.6679713126 0.3113875049 -1.7929651915 0 -2.4216553557 0.3215925642 -1.7780556116 0 -0.9859571431 -2.7266235326 0.318684669 0 -1.5617819663 -2.4071565953 -1.3183662332 0 -4.8472648222 -1.345939114 0.227204516 0 -3.6702402087 -2.5812199721 -0.2421834442 0 -3.8813987041 -1.1197578568 -1.229286904 0 -2.1043464885 -0.7404508085 2.5612684077 0 -2.4964706006 -2.3766398492 1.9840779083 0 -3.7925170155 -1.2515153338 2.4173491403 0 0.8553745131 0.9679985018 1.5524028699 0 2.574868127 0.3462320857 -0.6137720534 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C5H13NO6S4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 298.3166 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.594,2.1401,-.5571;.7018,-2.0077,-1.2613;.4319,2.4216,-.0134;1.9894,-1.4918,.3511;.6113,1.9275,1.5084;3.0286,-.4974,-.3638;1.2904,1.573,-.8564;.6461,3.8602,.0249;1.2473,-.7476,1.3824;2.7861,-2.6311,.7789;-2.8703,-.7684,.5996;-1.5417,-.6387,-.0149;-1.5368,.3976,-1.1427;-.9758,-1.9978,-.4895;-3.8565,-1.4978,-.2063;-2.8045,-1.3203,1.9567;-.8921,-.289,.7808;-.668,.3114,-1.793;-2.4217,.3216,-1.7781;-.986,-2.7266,.3187;-1.5618,-2.4072,-1.3184;-4.8473,-1.3459,.2272;-3.6702,-2.5812,-.2422;-3.8814,-1.1198,-1.2293;-2.1043,-.7405,2.5613;-2.4965,-2.3766,1.9841;-3.7925,-1.2515,2.4173;.8554,.968,1.5524;2.5749,.3462,-.6138; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Thiosultap-sodium CONF14 water Redundant internal coordinates found in file. (old form). 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 32 32 32 32 16 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 478 A 462 A 462 736 478 81 81 1977.4364524344 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0425663263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.792747 0.000000 2.116327 4.609619 0.000000 5.182286 2.126878 4.227748 0.000000 3.028951 4.812918 1.610070 3.863917 0.000000 5.325628 2.915544 3.922596 1.606196 3.902360 0.000000 2.954803 3.651262 1.472345 3.367467 2.485744 2.747872 0.000000 2.883596 6.007384 1.454884 5.527607 2.436615 4.981575 2.534337 0.000000 4.491500 2.978925 3.557748 1.472402 2.752555 2.506907 3.224806 4.841060 0.000000 6.613237 2.982510 5.630352 1.454605 5.103214 2.432537 4.752507 6.876418 2.505916 0.000000 3.380283 4.214080 4.632100 4.919500 4.496091 5.983199 4.991358 5.841102 4.191409 5.957933 0.000000 2.831651 2.908763 3.641465 3.651056 3.679736 4.585777 3.690592 5.002710 3.121334 4.830111 1.469562 0.000000 1.839211 3.287970 3.041061 4.270309 3.739435 4.717139 3.075262 4.256550 3.929272 5.617274 2.484575 1.531587 0.000000 4.184390 1.846674 4.662611 3.123337 4.681706 4.278177 4.245178 6.100098 3.163765 4.020248 2.507309 1.546868 2.545433 0.000000 4.298398 4.706479 5.812816 5.872358 5.884977 6.959169 6.028518 7.002413 5.397693 6.810215 1.467627 2.476482 3.138448 2.937394 0.000000 4.445113 4.808540 5.325207 5.058551 4.734633 6.331454 5.749208 6.517320 4.132233 5.861814 1.466497 2.438544 3.763548 3.128425 2.411701 0.000000 2.860617 3.108757 3.119466 3.151858 2.775244 4.089658 3.303140 4.489153 2.269193 4.360595 2.043538 1.085078 2.141736 2.130944 3.350099 2.470596 0.000000 2.393536 2.745361 2.971449 3.861356 3.891912 4.044960 2.510829 4.198246 3.856503 5.215723 3.426422 2.197151 1.088661 2.669487 3.994642 4.613787 2.652343 0.000000 2.341537 3.930468 3.958116 5.222929 4.751644 5.690050 4.024321 5.018292 4.959126 6.509812 2.653764 2.192071 1.091924 3.021647 2.799874 4.097626 3.043056 1.753777 0.000000 4.982146 2.421105 5.350247 3.221557 5.062307 4.642410 5.004972 6.792309 3.167857 3.801249 2.732083 2.186259 3.492808 1.088336 3.166299 2.822752 2.482838 3.713447 3.968522 0.000000 4.610660 2.299293 5.384676 4.029354 5.612619 5.062633 4.918376 6.779257 4.235445 4.832493 2.841873 2.197057 2.810319 1.094460 2.707269 3.667627 3.056420 2.900797 2.897718 1.764531 0.000000 4.832359 5.783231 6.490137 6.839325 6.492478 7.943485 6.882287 7.571076 6.231884 7.760458 2.093004 3.389069 3.984388 3.990815 1.092080 2.676643 4.131254 4.928926 3.561644 4.101750 3.782773 0.000000 5.167310 4.525749 6.473659 5.793970 6.459415 7.016542 6.499485 7.758434 5.493960 6.536798 2.152867 2.890679 3.772990 2.767911 1.099919 2.678482 3.744214 4.448114 3.513430 2.746105 2.373618 1.769641 0.000000 4.038681 4.668541 5.711751 6.091149 6.079842 6.991778 5.842773 6.846219 5.767407 7.125514 2.119091 2.679650 2.794040 3.124180 1.090912 3.368994 3.696860 3.562587 2.123556 3.655382 2.654421 1.762221 1.776185 0.000000 4.275794 4.908378 4.802122 4.712543 3.949807 5.912891 5.343882 5.929870 3.552967 5.537888 2.106106 2.638858 3.916209 3.487394 3.361949 1.091809 2.200802 4.704135 4.478655 3.197633 4.257211 3.652132 3.701324 4.203582 0.000000 5.260532 4.571376 5.965633 4.855144 5.330072 6.290510 6.165124 7.253374 4.126947 5.424296 2.154774 2.815693 4.288817 2.928240 2.723893 1.100681 2.894881 4.983468 4.630303 2.275450 3.432304 3.110495 2.525040 3.717996 1.778771 0.000000 5.018386 5.856880 6.102976 6.144716 5.506866 7.404813 6.673213 7.180107 5.169632 6.918551 2.094807 3.370118 4.525663 4.115899 2.635923 1.092278 3.466613 5.471033 4.685654 3.802251 4.501917 2.432723 2.975933 3.650098 1.769695 1.770131 0.000000 3.438477 4.098154 2.178140 2.963079 0.990992 3.246871 2.521429 3.277420 1.768042 4.156910 4.219417 3.283837 3.648541 4.039672 5.601283 4.335286 2.286678 3.734061 4.716855 4.308456 5.047339 6.295280 6.024839 5.876525 3.563223 4.754768 5.222765 0.000000 4.538758 3.077072 3.043041 2.156895 3.295357 0.990034 1.792670 4.059039 2.635050 3.293774 5.688964 4.274878 4.145918 4.256471 6.702868 6.190515 3.790506 3.450756 5.130440 4.794934 5.018912 7.658900 6.907201 6.649163 5.758195 6.315167 7.230774 2.834707 0.000000 C5H13NO6S4 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 0 0 0 0 0 0 0 0 0 0 298.3166 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3849,-1.2145,-.51;-1.5675,1.362,-1.3532;.716,-2.3848,.0595;-2.4853,.3672,.2874;.3111,-1.9745,1.5628;-2.9357,-1.022,-.3813;-.4293,-2.0643,-.8084;1.1943,-3.7555,.154;-1.4937,.0919,1.3404;-3.7248,1.0208,.6778;2.151,1.9947,.5259;1.0416,1.2397,-.0731;1.531,.2789,-1.1607;-.0858,2.1616,-.5945;2.694,3.0683,-.3146;1.8217,2.5028,1.8615;.6202,.658,.7403;.7286,-.0728,-1.8071;2.286,.7337,-1.8053;-.4242,2.841,.1854;.2518,2.7652,-1.4427;3.6372,3.4105,.1167;2.0261,3.939,-.3901;2.9028,2.7075,-1.3227;1.4646,1.6869,2.493;1.0578,3.2952,1.8512;2.7234,2.9181,2.3169;-.3513,-1.2374,1.5723;-2.1393,-1.5668,-.6026; 0.3849453 0.3483820 0.2240897 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 462 RedAO= T EigKep= 6.01D-06 NBF= 462 NBsUse= 462 1.00D-06 EigRej= -1.00D+00 NBFU= 462 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 478 478 478 478 478 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2297.46624846296 -2297.46624846 1 2.292716847627e+03 -9.390365869718e+03 2.822787951027e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549281170 LenY= 7549052208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.2759 378.48 0.0033 0.000 81 82 0.70336 -2297.34586185 2 Singlet-A 3.4451 359.89 0.0111 0.000 81 83 0.70315 3 Singlet-A 4.2641 290.77 0.0014 0.000 79 82 0.11189 79 83 0.24922 80 82 0.54155 80 83 0.35764 4 Singlet-A 4.4062 281.39 0.0015 0.000 79 82 0.40916 79 83 -0.15740 80 82 -0.30499 80 83 0.44935 5 Singlet-A 4.8277 256.82 0.0268 0.000 81 84 0.69516 6 Singlet-A 5.0417 245.92 0.0006 0.000 79 82 0.50785 79 83 -0.20513 80 82 0.23862 80 83 -0.37628 7 Singlet-A 5.1523 240.64 0.0037 0.000 79 83 0.16373 81 85 0.66936 8 Singlet-A 5.1737 239.65 0.0063 0.000 79 82 0.22247 79 83 0.58155 80 82 -0.21812 80 83 -0.14947 81 85 -0.19722 9 Singlet-A 5.5734 222.46 0.0153 0.000 81 86 0.67467 81 88 -0.14346 10 Singlet-A 5.7224 216.67 0.0056 0.000 81 87 0.66549 81 88 0.16072 PT4513.100S 2024-08-22T10:38:20.000 -89.12438 -89.12332 -88.90264 -88.90166 -19.20310 -19.20014 -19.17168 -19.17109 -19.16493 -19.16430 -14.31731 -10.22451 -10.22408 -10.22157 -10.18214 -10.18146 -8.18437 -8.18323 -7.98799 -7.98690 -6.14785 -6.14667 -6.14630 -6.14539 -6.14531 -6.14417 -5.95340 -5.95230 -5.94756 -5.94648 -5.94073 -5.93968 -1.19167 -1.18709 -1.07751 -1.07104 -1.06053 -1.05893 -0.93451 -0.84214 -0.82441 -0.76546 -0.71629 -0.70548 -0.69473 -0.65399 -0.64702 -0.60059 -0.58939 -0.56321 -0.54213 -0.53179 -0.52322 -0.52205 -0.50114 -0.49292 -0.47722 -0.46578 -0.45350 -0.44382 -0.43569 -0.42602 -0.41151 -0.40731 -0.40187 -0.39521 -0.39049 -0.38399 -0.38252 -0.37363 -0.36885 -0.36721 -0.36415 -0.36050 -0.35395 -0.35164 -0.34679 -0.33710 -0.29296 -0.27854 -0.22679 -0.08025 -0.07425 -0.02156 -0.00933 0.00044 0.00891 0.01376 0.01783 0.01862 0.02427 0.03677 0.04042 0.04376 0.04973 0.05126 0.05734 0.06019 0.06483 0.07100 0.07178 0.07322 0.07435 0.07937 0.08342 0.08419 0.08983 0.09530 0.10099 0.10490 0.10926 0.11427 0.11782 0.12009 0.12673 0.13247 0.13866 0.14221 0.14440 0.14820 0.15379 0.16015 0.16213 0.16842 0.17414 0.17605 0.18052 0.18822 0.19218 0.19791 0.20186 0.20633 0.21087 0.21259 0.21721 0.22369 0.23133 0.23733 0.23754 0.24291 0.24621 0.24962 0.25387 0.25967 0.26196 0.26490 0.26658 0.26948 0.27521 0.27850 0.28113 0.28483 0.28645 0.29262 0.29460 0.29720 0.29957 0.30521 0.30937 0.31099 0.31668 0.32121 0.32538 0.33007 0.33353 0.34013 0.34408 0.35200 0.35319 0.35773 0.36160 0.36951 0.37254 0.38464 0.38791 0.39184 0.39931 0.40370 0.41340 0.41751 0.42344 0.43254 0.44290 0.44880 0.45920 0.46585 0.47805 0.49751 0.52290 0.53187 0.55122 0.55819 0.56627 0.58282 0.58560 0.59212 0.60948 0.61489 0.61924 0.62893 0.63678 0.64836 0.65893 0.66165 0.66960 0.67744 0.68866 0.69173 0.70498 0.71487 0.71685 0.72669 0.73118 0.74024 0.74419 0.75509 0.76370 0.78049 0.78386 0.80110 0.82091 0.82363 0.83263 0.83644 0.85173 0.86414 0.88485 0.89065 0.89595 0.90379 0.92204 0.93156 0.93406 0.94608 0.95190 0.97727 0.98204 0.99922 1.01598 1.02126 1.03223 1.04722 1.05811 1.06624 1.06997 1.08452 1.08823 1.10099 1.10430 1.11242 1.11398 1.13536 1.14147 1.14491 1.15176 1.15775 1.16330 1.16808 1.18319 1.19502 1.20050 1.22088 1.22337 1.23021 1.24893 1.26352 1.28956 1.34151 1.36270 1.39015 1.41435 1.42192 1.44578 1.45906 1.46855 1.47789 1.48711 1.50463 1.53374 1.53875 1.55362 1.56417 1.57513 1.58308 1.59387 1.60359 1.60923 1.61915 1.62473 1.63339 1.64475 1.65082 1.65790 1.67386 1.68016 1.69586 1.70753 1.71217 1.72036 1.73098 1.73396 1.75105 1.75377 1.76431 1.77896 1.78725 1.80167 1.81118 1.83804 1.85019 1.86600 1.87338 1.89043 1.89989 1.93089 1.96530 1.96714 1.98868 2.00942 2.02086 2.03427 2.04906 2.06069 2.08924 2.13859 2.14561 2.15818 2.18201 2.19747 2.20982 2.22499 2.25754 2.29320 2.32400 2.36204 2.41324 2.44013 2.46336 2.47761 2.50925 2.52946 2.54191 2.54823 2.56770 2.58806 2.60686 2.62433 2.64283 2.65849 2.67421 2.68160 2.69976 2.70767 2.72653 2.74570 2.75995 2.77400 2.77782 2.78209 2.78519 2.79037 2.79610 2.79977 2.80732 2.81789 2.82863 2.84131 2.85227 2.86579 2.87076 2.89110 2.90738 2.91508 2.91746 2.93303 2.96786 2.99232 3.02267 3.03384 3.04029 3.05373 3.07130 3.08536 3.09493 3.10782 3.12528 3.14422 3.15495 3.20621 3.23151 3.24620 3.34247 3.47175 3.48071 3.53886 3.54894 3.54933 3.59621 3.71211 3.72961 3.74346 3.78779 3.80104 3.80805 3.81707 3.82627 3.84350 4.05805 4.15047 4.29233 4.85756 4.88606 4.92515 4.94812 4.96382 4.97466 4.97517 4.99042 4.99705 5.01402 5.06786 5.07321 5.08561 5.10428 5.14089 5.15024 5.28469 5.29248 5.46445 5.49742 7.89661 7.92743 8.09779 8.11867 17.23530 17.24925 17.27729 17.28680 17.32222 17.32919 17.39273 17.40906 17.43731 17.44620 17.46547 17.49633 23.80443 23.85405 23.86677 23.95087 23.96366 35.54462 49.81905 49.82219 49.83325 49.85568 49.87506 49.89466 189.07925 189.11319 189.19606 189.22680 1-A. 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 S S S S O O O O O O N C C C C C H H H H H H H H H H H H H 0.241652 0.337983 0.136792 0.011180 -0.305032 -0.296659 -0.372100 -0.231746 -0.400072 -0.096761 0.182641 0.057579 -0.761444 -0.987222 -0.364423 -0.289370 0.183203 0.241629 0.266191 0.286856 0.259580 0.160581 0.151853 0.167435 0.165895 0.147822 0.161446 0.486524 0.457987 0.00000 5.0982 8.7683 -3.5485 10.7455 -147.1224 -134.1868 -123.9028 17.6929 -0.9060 -2.6800 -12.0518 0.8839 11.1679 17.6929 -0.9060 -2.6800 76.9229 101.8273 -3.1462 -11.3490 -7.2540 -22.1198 5.9838 9.5174 -6.0140 4.6514 -3333.4582 -3060.7838 -774.7088 123.6616 21.4758 165.4987 10.4643 -6.8528 -8.7607 -985.3802 -624.5130 -595.5690 -20.6664 -1.4788 27.6015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-22T00:00:00.000 0 Electronicspectrum Thiosultap-sodium CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2297.4662485 RMSD=5.098e-09 PG=C01 [X(C5H13N1O6S4)] 0 -1.5939578773 2.1401103605 -0.5571107259 0 0.7018189665 -2.0076593532 -1.2612687187 0 0.4318781831 2.4216357475 -0.01344564 0 1.9893822522 -1.4918212896 0.3510909661 0 0.6112887295 1.9274510416 1.5083690361 0 3.0286317277 -0.4974250532 -0.3637536446 0 1.2904328297 1.573027981 -0.8563867824 0 0.6460856802 3.8601520382 0.0249450724 0 1.2473253467 -0.7476447878 1.3823617509 0 2.7861213611 -2.6311433227 0.7789071433 0 -2.8702867515 -0.7683900864 0.5995762767 0 -1.5416752779 -0.638650734 -0.014893091 0 -1.5368479061 0.3975574491 -1.1427265119 0 -0.975839626 -1.9978218485 -0.4895359373 0 -3.8564632503 -1.4977746581 -0.2062665136 0 -2.8045367091 -1.3203051994 1.9566614133 0 -0.892062913 -0.2889773576 0.7807998533 0 -0.6679713126 0.3113875049 -1.7929651915 0 -2.4216553557 0.3215925642 -1.7780556116 0 -0.9859571431 -2.7266235326 0.318684669 0 -1.5617819663 -2.4071565953 -1.3183662332 0 -4.8472648222 -1.345939114 0.227204516 0 -3.6702402087 -2.5812199721 -0.2421834442 0 -3.8813987041 -1.1197578568 -1.229286904 0 -2.1043464885 -0.7404508085 2.5612684077 0 -2.4964706006 -2.3766398492 1.9840779083 0 -3.7925170155 -1.2515153338 2.4173491403 0 0.8553745131 0.9679985018 1.5524028699 0 2.574868127 0.3462320857 -0.6137720534 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C5H13NO6S4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 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 0 298.3166 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.594,2.1401,-.5571;.7018,-2.0077,-1.2613;.4319,2.4216,-.0134;1.9894,-1.4918,.3511;.6113,1.9275,1.5084;3.0286,-.4974,-.3638;1.2904,1.573,-.8564;.6461,3.8602,.0249;1.2473,-.7476,1.3824;2.7861,-2.6311,.7789;-2.8703,-.7684,.5996;-1.5417,-.6387,-.0149;-1.5368,.3976,-1.1427;-.9758,-1.9978,-.4895;-3.8565,-1.4978,-.2063;-2.8045,-1.3203,1.9567;-.8921,-.289,.7808;-.668,.3114,-1.793;-2.4217,.3216,-1.7781;-.986,-2.7266,.3187;-1.5618,-2.4072,-1.3184;-4.8473,-1.3459,.2272;-3.6702,-2.5812,-.2422;-3.8814,-1.1198,-1.2293;-2.1043,-.7405,2.5613;-2.4965,-2.3766,1.9841;-3.7925,-1.2515,2.4173;.8554,.968,1.5524;2.5749,.3462,-.6138; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Thiosultap-sodium CONF14 water Redundant internal coordinates found in file. (old form). 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 32 32 32 32 16 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 869 A 773 A 773 1127 869 81 81 1977.4364524344 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0425663263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.792747 0.000000 2.116327 4.609619 0.000000 5.182286 2.126878 4.227748 0.000000 3.028951 4.812918 1.610070 3.863917 0.000000 5.325628 2.915544 3.922596 1.606196 3.902360 0.000000 2.954803 3.651262 1.472345 3.367467 2.485744 2.747872 0.000000 2.883596 6.007384 1.454884 5.527607 2.436615 4.981575 2.534337 0.000000 4.491500 2.978925 3.557748 1.472402 2.752555 2.506907 3.224806 4.841060 0.000000 6.613237 2.982510 5.630352 1.454605 5.103214 2.432537 4.752507 6.876418 2.505916 0.000000 3.380283 4.214080 4.632100 4.919500 4.496091 5.983199 4.991358 5.841102 4.191409 5.957933 0.000000 2.831651 2.908763 3.641465 3.651056 3.679736 4.585777 3.690592 5.002710 3.121334 4.830111 1.469562 0.000000 1.839211 3.287970 3.041061 4.270309 3.739435 4.717139 3.075262 4.256550 3.929272 5.617274 2.484575 1.531587 0.000000 4.184390 1.846674 4.662611 3.123337 4.681706 4.278177 4.245178 6.100098 3.163765 4.020248 2.507309 1.546868 2.545433 0.000000 4.298398 4.706479 5.812816 5.872358 5.884977 6.959169 6.028518 7.002413 5.397693 6.810215 1.467627 2.476482 3.138448 2.937394 0.000000 4.445113 4.808540 5.325207 5.058551 4.734633 6.331454 5.749208 6.517320 4.132233 5.861814 1.466497 2.438544 3.763548 3.128425 2.411701 0.000000 2.860617 3.108757 3.119466 3.151858 2.775244 4.089658 3.303140 4.489153 2.269193 4.360595 2.043538 1.085078 2.141736 2.130944 3.350099 2.470596 0.000000 2.393536 2.745361 2.971449 3.861356 3.891912 4.044960 2.510829 4.198246 3.856503 5.215723 3.426422 2.197151 1.088661 2.669487 3.994642 4.613787 2.652343 0.000000 2.341537 3.930468 3.958116 5.222929 4.751644 5.690050 4.024321 5.018292 4.959126 6.509812 2.653764 2.192071 1.091924 3.021647 2.799874 4.097626 3.043056 1.753777 0.000000 4.982146 2.421105 5.350247 3.221557 5.062307 4.642410 5.004972 6.792309 3.167857 3.801249 2.732083 2.186259 3.492808 1.088336 3.166299 2.822752 2.482838 3.713447 3.968522 0.000000 4.610660 2.299293 5.384676 4.029354 5.612619 5.062633 4.918376 6.779257 4.235445 4.832493 2.841873 2.197057 2.810319 1.094460 2.707269 3.667627 3.056420 2.900797 2.897718 1.764531 0.000000 4.832359 5.783231 6.490137 6.839325 6.492478 7.943485 6.882287 7.571076 6.231884 7.760458 2.093004 3.389069 3.984388 3.990815 1.092080 2.676643 4.131254 4.928926 3.561644 4.101750 3.782773 0.000000 5.167310 4.525749 6.473659 5.793970 6.459415 7.016542 6.499485 7.758434 5.493960 6.536798 2.152867 2.890679 3.772990 2.767911 1.099919 2.678482 3.744214 4.448114 3.513430 2.746105 2.373618 1.769641 0.000000 4.038681 4.668541 5.711751 6.091149 6.079842 6.991778 5.842773 6.846219 5.767407 7.125514 2.119091 2.679650 2.794040 3.124180 1.090912 3.368994 3.696860 3.562587 2.123556 3.655382 2.654421 1.762221 1.776185 0.000000 4.275794 4.908378 4.802122 4.712543 3.949807 5.912891 5.343882 5.929870 3.552967 5.537888 2.106106 2.638858 3.916209 3.487394 3.361949 1.091809 2.200802 4.704135 4.478655 3.197633 4.257211 3.652132 3.701324 4.203582 0.000000 5.260532 4.571376 5.965633 4.855144 5.330072 6.290510 6.165124 7.253374 4.126947 5.424296 2.154774 2.815693 4.288817 2.928240 2.723893 1.100681 2.894881 4.983468 4.630303 2.275450 3.432304 3.110495 2.525040 3.717996 1.778771 0.000000 5.018386 5.856880 6.102976 6.144716 5.506866 7.404813 6.673213 7.180107 5.169632 6.918551 2.094807 3.370118 4.525663 4.115899 2.635923 1.092278 3.466613 5.471033 4.685654 3.802251 4.501917 2.432723 2.975933 3.650098 1.769695 1.770131 0.000000 3.438477 4.098154 2.178140 2.963079 0.990992 3.246871 2.521429 3.277420 1.768042 4.156910 4.219417 3.283837 3.648541 4.039672 5.601283 4.335286 2.286678 3.734061 4.716855 4.308456 5.047339 6.295280 6.024839 5.876525 3.563223 4.754768 5.222765 0.000000 4.538758 3.077072 3.043041 2.156895 3.295357 0.990034 1.792670 4.059039 2.635050 3.293774 5.688964 4.274878 4.145918 4.256471 6.702868 6.190515 3.790506 3.450756 5.130440 4.794934 5.018912 7.658900 6.907201 6.649163 5.758195 6.315167 7.230774 2.834707 0.000000 C5H13NO6S4 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 0 0 0 0 0 0 0 0 0 0 298.3166 AuxInfo=1/0/N:12;13;14;15;16;11;5;6;7;8;9;10;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0S0S0O0O0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3849,-1.2145,-.51;-1.5675,1.362,-1.3532;.716,-2.3848,.0595;-2.4853,.3672,.2874;.3111,-1.9745,1.5628;-2.9357,-1.022,-.3813;-.4293,-2.0643,-.8084;1.1943,-3.7555,.154;-1.4937,.0919,1.3404;-3.7248,1.0208,.6778;2.151,1.9947,.5259;1.0416,1.2397,-.0731;1.531,.2789,-1.1607;-.0858,2.1616,-.5945;2.694,3.0683,-.3146;1.8217,2.5028,1.8615;.6202,.658,.7403;.7286,-.0728,-1.8071;2.286,.7337,-1.8053;-.4242,2.841,.1854;.2518,2.7652,-1.4427;3.6372,3.4105,.1167;2.0261,3.939,-.3901;2.9028,2.7075,-1.3227;1.4646,1.6869,2.493;1.0578,3.2952,1.8512;2.7234,2.9181,2.3169;-.3513,-1.2374,1.5723;-2.1393,-1.5668,-.6026; 0.3849453 0.3483820 0.2240897 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 773 RedAO= T EigKep= 3.28D-06 NBF= 773 NBsUse= 773 1.00D-06 EigRej= -1.00D+00 NBFU= 773 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 869 869 869 869 869 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2297.46972423287 -2297.62822883019 -0.158504597314 -2297.61792537824 0.010303451944 -2297.63547432751 -0.017548949266 -2297.63583165755 -0.000357330044 -2297.63586488314 -0.000033225590 -2297.63586760463 -0.000002721486 -2297.63586785423 -0.000000249601 -2297.63586789599 -0.000000041759 -2297.63586789887 -0.000000002878 -2297.63586789897 -0.000000000103 -2297.63586789912 -0.000000000151 -2297.63586790 12 2.292106804366e+03 -9.391433785162e+03 2.824296290295e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548221970 LenY= 7547465940 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT5376.700S 2024-08-22T10:49:36.000 -89.10169 -89.10052 -88.89804 -88.89749 -19.19951 -19.19601 -19.16651 -19.16560 -19.16037 -19.15988 -14.31643 -10.22067 -10.22049 -10.21733 -10.18030 -10.17976 -8.15510 -8.15373 -7.98225 -7.98158 -6.11940 -6.11800 -6.11736 -6.11678 -6.11597 -6.11552 -5.94696 -5.94622 -5.94203 -5.94133 -5.93603 -5.93546 -1.17454 -1.16953 -1.06705 -1.05987 -1.04692 -1.04524 -0.93188 -0.83569 -0.81589 -0.75733 -0.70821 -0.70329 -0.68687 -0.64524 -0.64232 -0.59236 -0.58453 -0.55449 -0.53250 -0.52333 -0.51495 -0.51352 -0.49791 -0.48748 -0.47421 -0.46333 -0.44963 -0.44065 -0.43333 -0.42364 -0.40837 -0.40417 -0.39862 -0.39194 -0.38775 -0.38251 -0.37951 -0.37090 -0.36658 -0.36444 -0.36192 -0.35758 -0.35089 -0.34850 -0.34336 -0.33408 -0.29013 -0.27604 -0.22641 -0.07203 -0.06612 -0.02229 -0.01007 0.00111 0.01024 0.01353 0.01765 0.01947 0.02315 0.03640 0.03975 0.04242 0.04869 0.05020 0.05662 0.05944 0.06339 0.06914 0.07157 0.07234 0.07624 0.07856 0.08256 0.08441 0.08820 0.09356 0.09869 0.10189 0.10735 0.11143 0.11500 0.11720 0.12382 0.12842 0.13570 0.13861 0.14004 0.14539 0.15009 0.15399 0.15820 0.16146 0.16963 0.17192 0.17367 0.17985 0.18565 0.19104 0.19431 0.19947 0.20308 0.20535 0.21042 0.21601 0.21938 0.22527 0.22748 0.23125 0.23472 0.24038 0.24165 0.24596 0.25023 0.25334 0.25572 0.25734 0.26228 0.26588 0.26817 0.27091 0.27251 0.27374 0.27507 0.27998 0.28164 0.28736 0.28762 0.29226 0.29722 0.29850 0.30587 0.30870 0.31032 0.31477 0.31751 0.31842 0.32785 0.33096 0.33388 0.33791 0.34020 0.34713 0.35416 0.35818 0.35970 0.36531 0.36670 0.37076 0.37923 0.38158 0.38762 0.39690 0.40297 0.40869 0.41017 0.41359 0.41776 0.43016 0.43381 0.43746 0.44129 0.44878 0.45487 0.45967 0.46906 0.47845 0.48692 0.49050 0.49545 0.50390 0.51180 0.51527 0.52453 0.53105 0.53292 0.53725 0.54377 0.54570 0.55366 0.56595 0.57161 0.57433 0.57800 0.58427 0.58507 0.59255 0.59497 0.60973 0.61307 0.63223 0.63390 0.64245 0.65117 0.65438 0.65920 0.66492 0.67050 0.67259 0.68449 0.68859 0.69745 0.70360 0.71135 0.71370 0.72684 0.73274 0.74059 0.74762 0.75381 0.76072 0.76730 0.77604 0.78473 0.78836 0.79946 0.81067 0.81271 0.82287 0.82909 0.82996 0.83974 0.84716 0.85810 0.86242 0.87416 0.87574 0.87962 0.89157 0.89752 0.90343 0.91671 0.91901 0.92263 0.93161 0.94165 0.94296 0.95716 0.95782 0.96524 0.97087 0.97447 0.98531 0.98937 0.99473 0.99598 1.00290 1.00613 1.01461 1.02162 1.02816 1.03230 1.04204 1.04767 1.05431 1.05850 1.06118 1.07016 1.07161 1.07790 1.08669 1.09268 1.09749 1.10100 1.10505 1.10701 1.11261 1.11436 1.12009 1.12609 1.12964 1.13225 1.14336 1.14489 1.15371 1.15931 1.16271 1.16633 1.17251 1.17817 1.18165 1.18558 1.18953 1.19795 1.20679 1.20929 1.21585 1.22437 1.22886 1.23437 1.23887 1.24558 1.25514 1.26000 1.26467 1.26798 1.27731 1.27818 1.28820 1.29310 1.29523 1.31269 1.32013 1.33060 1.33258 1.34320 1.34478 1.35897 1.36695 1.37216 1.37937 1.38662 1.39911 1.40259 1.41079 1.42454 1.42661 1.43371 1.44000 1.44647 1.44923 1.45393 1.46290 1.47191 1.48283 1.48422 1.49827 1.50181 1.51734 1.52094 1.52764 1.54244 1.55333 1.56589 1.57208 1.58254 1.59271 1.60328 1.60743 1.62349 1.62585 1.64204 1.65333 1.68910 1.70010 1.70398 1.71470 1.73671 1.74861 1.75291 1.76367 1.77242 1.78567 1.79264 1.81834 1.81987 1.85088 1.86245 1.86776 1.87215 1.88816 1.89412 1.90315 1.91239 1.92791 1.93465 1.93987 1.94660 1.95436 1.96945 1.97741 1.98318 1.98701 1.99741 2.00467 2.01251 2.03727 2.04008 2.04634 2.05063 2.06185 2.07555 2.07728 2.08438 2.09176 2.09751 2.11529 2.12657 2.13684 2.15082 2.15580 2.16997 2.17575 2.17851 2.19532 2.20251 2.22138 2.22534 2.23552 2.25552 2.26275 2.27527 2.28228 2.29682 2.31062 2.32313 2.35161 2.36225 2.37468 2.39300 2.40203 2.42730 2.44461 2.45127 2.47647 2.48655 2.50091 2.52558 2.53387 2.54348 2.55213 2.57465 2.60445 2.61692 2.63050 2.68453 2.71164 2.76696 2.81003 2.82609 2.84736 2.87237 2.89087 2.92159 2.93209 2.93564 2.95157 2.96810 2.97213 2.97530 3.00099 3.00804 3.06131 3.06456 3.08351 3.12424 3.13861 3.15144 3.16472 3.17388 3.18984 3.20455 3.22396 3.23895 3.24963 3.26600 3.28308 3.29272 3.31051 3.31634 3.33082 3.35234 3.36544 3.38167 3.38558 3.39925 3.40689 3.42487 3.43021 3.44671 3.45167 3.45263 3.46301 3.46945 3.48238 3.49110 3.50139 3.50344 3.50786 3.52494 3.52705 3.53361 3.54956 3.55647 3.56876 3.57762 3.58738 3.59962 3.60956 3.61284 3.62700 3.64242 3.65473 3.67243 3.67327 3.67735 3.69809 3.71717 3.72902 3.72994 3.74580 3.77927 3.79096 3.80462 3.80489 3.81292 3.83658 3.86838 3.90182 3.91313 3.92967 3.95975 3.99648 4.02898 4.04818 4.06530 4.09073 4.11439 4.12545 4.16599 4.18107 4.18828 4.23084 4.25267 4.30866 4.33217 4.35288 4.36256 4.37010 4.38006 4.40162 4.41733 4.43791 4.44318 4.45976 4.46323 4.48561 4.49492 4.50759 4.52159 4.53726 4.54886 4.55434 4.57783 4.59192 4.61668 4.62459 4.63994 4.66164 4.68031 4.69793 4.70869 4.71376 4.72948 4.74278 4.75614 4.77647 4.77781 4.80476 4.81062 4.82030 4.83513 4.84554 4.86492 4.88356 4.90382 4.92412 4.92847 4.93508 4.95194 4.95935 4.96027 4.96990 4.97330 4.98829 4.99627 4.99755 5.00081 5.00647 5.01465 5.01967 5.02558 5.03885 5.05134 5.06050 5.07567 5.08791 5.09362 5.10790 5.12349 5.14335 5.15707 5.16599 5.17784 5.19566 5.20068 5.22253 5.22915 5.24852 5.26065 5.27968 5.28573 5.29573 5.31268 5.32238 5.36114 5.36884 5.37438 5.39175 5.40238 5.41508 5.42325 5.44185 5.45410 5.46601 5.48507 5.52189 5.53448 5.55025 5.58399 5.62609 5.64273 5.65540 5.66416 5.69108 5.72685 5.74992 5.77135 5.78868 5.79565 5.80591 5.81655 5.81939 5.83223 5.84302 5.85756 5.86012 5.88270 5.90334 5.92293 5.94683 5.94827 5.98327 6.00458 6.60905 6.62061 6.64415 6.65277 6.98110 6.99670 7.21341 7.21416 7.24796 7.28066 7.30967 7.33009 7.36449 7.40351 7.49903 7.52790 7.60955 7.68807 7.71518 7.77145 7.81964 7.94698 7.95714 7.99278 8.03794 8.05140 8.10561 8.14596 8.24188 8.25343 8.37416 8.43862 8.54687 9.08358 9.13342 10.61682 10.63930 10.77655 11.28347 11.34590 14.28968 14.29177 14.29853 14.30430 14.31322 14.31923 14.32638 14.33246 14.33799 14.34616 14.35394 14.36369 14.39006 14.39430 14.40663 14.41357 14.41844 14.43411 14.46125 14.47599 14.49533 14.50508 14.55451 14.56949 14.63520 14.65992 14.72630 14.74816 14.81975 14.82813 17.46433 17.48719 17.55482 17.55807 17.70401 17.73367 17.84859 17.86305 17.90875 17.91780 18.04814 18.08799 24.14696 24.31639 24.36638 24.37711 24.49628 36.03082 49.99756 50.01410 50.03683 50.05161 50.09781 50.11475 189.28933 189.34761 190.07263 190.11023 1-A. 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 S S S S O O O O O O N C C C C C H H H H H H H H H H H H H -0.190657 -0.197929 0.919687 0.847271 -0.503318 -0.488531 -0.470893 -0.509106 -0.468244 -0.463205 -0.542851 0.645647 -0.568166 -0.494762 -0.232269 -0.167880 0.213109 0.214462 0.201013 0.198670 0.220247 0.153940 0.157392 0.159793 0.169065 0.147017 0.149163 0.462434 0.438898 -0.00000 4.9012 8.4001 -3.3538 10.2874 -144.6931 -132.6065 -122.1710 17.4140 -0.5864 -2.6872 -11.5362 0.5504 10.9858 17.4140 -0.5864 -2.6872 68.5974 93.1935 -1.4851 -11.9723 -9.4050 -21.5623 4.6293 6.9732 -5.2105 3.4949 -3281.6799 -3023.0232 -767.7390 118.2139 21.2563 152.6022 7.6318 -7.4886 -10.8091 -974.9684 -619.4812 -590.3244 -17.6750 -0.9942 25.3868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Thiosultap-sodium CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2297.6358679 RMSD=3.031e-09 Dipole=-3.2532278,-2.077805,-1.2167431 Quadrupole=4.0390961,-12.0449774,8.0058813,11.1072264,0.9258883,2.2474341 PG=C01 [X(C5H13N1O6S4)] 0 -1.5939578773 2.1401103605 -0.5571107259 0 0.7018189665 -2.0076593532 -1.2612687187 0 0.4318781831 2.4216357475 -0.01344564 0 1.9893822522 -1.4918212896 0.3510909661 0 0.6112887295 1.9274510416 1.5083690361 0 3.0286317277 -0.4974250532 -0.3637536446 0 1.2904328297 1.573027981 -0.8563867824 0 0.6460856802 3.8601520382 0.0249450724 0 1.2473253467 -0.7476447878 1.3823617509 0 2.7861213611 -2.6311433227 0.7789071433 0 -2.8702867515 -0.7683900864 0.5995762767 0 -1.5416752779 -0.638650734 -0.014893091 0 -1.5368479061 0.3975574491 -1.1427265119 0 -0.975839626 -1.9978218485 -0.4895359373 0 -3.8564632503 -1.4977746581 -0.2062665136 0 -2.8045367091 -1.3203051994 1.9566614133 0 -0.892062913 -0.2889773576 0.7807998533 0 -0.6679713126 0.3113875049 -1.7929651915 0 -2.4216553557 0.3215925642 -1.7780556116 0 -0.9859571431 -2.7266235326 0.318684669 0 -1.5617819663 -2.4071565953 -1.3183662332 0 -4.8472648222 -1.345939114 0.227204516 0 -3.6702402087 -2.5812199721 -0.2421834442 0 -3.8813987041 -1.1197578568 -1.229286904 0 -2.1043464885 -0.7404508085 2.5612684077 0 -2.4964706006 -2.3766398492 1.9840779083 0 -3.7925170155 -1.2515153338 2.4173491403 0 0.8553745131 0.9679985018 1.5524028699 0 2.574868127 0.3462320857 -0.6137720534