Gaussian 16 GINC-GRINYON ALCAMI Optimization Thiosultap-sodium CONF14 octanol 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=n-Octanol) 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:-1.5642,2.1137,-.5619;.7231,-1.888,-1.2298;.4248,2.4048,-.0523;1.9768,-1.5161,.3865;.5753,1.9613,1.4594;3.0617,-.6017,-.3055;1.2726,1.5488,-.8717;.5942,3.8342,-.0518;1.2661,-.7635,1.4134;2.6688,-2.7163,.7736;-2.8607,-.7863,.5685;-1.5437,-.6376,-.0196;-1.5561,.3936,-1.1471;-.935,-1.9743,-.4741;-3.816,-1.5454,-.2123;-2.8264,-1.2373,1.9435;-.9165,-.2632,.7834;-.7269,.2851,-1.8445;-2.4656,.3229,-1.748;-.9242,-2.7024,.3371;-1.5126,-2.4205,-1.2886;-4.8168,-1.3919,.1942;-3.633,-2.6288,-.218;-3.8417,-1.2094,-1.2495;-2.1809,-.589,2.5374;-2.4787,-2.272,2.0742;-3.8293,-1.1789,2.3697;.8305,1.0152,1.5656;2.6964,.2732,-.568; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460924/Gau-3544742.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460924/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 octanol 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 2.0737 1.817 2.0791 1.8242 1.5826 1.457 1.4395 1.5786 1.4581 1.4384 0.9857 0.9837 1.4499 1.4487 1.4474 1.528 1.5374 1.0855 1.0888 1.0924 1.0901 1.0937 1.091 1.0988 1.0905 1.0907 1.0994 1.0912 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 27 101.9902 103.5613 106.6573 109.7206 104.6174 108.4971 105.4673 121.005 100.2093 110.2342 110.4928 110.1646 105.7049 118.3999 113.3579 112.1441 115.7289 113.3136 111.369 111.1709 112.9766 105.0796 111.8264 108.524 106.8458 113.6566 107.6951 103.5737 113.5315 111.6538 105.9775 116.1821 109.3201 100.9982 111.3874 111.456 106.6713 109.2885 114.1792 111.5125 107.0678 106.8217 107.6269 110.2482 114.4319 109.4281 107.9071 107.4253 107.1318 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 -88.9254 28.3996 159.6231 78.5582 -48.118 -160.0967 -145.8823 -29.7985 102.9604 73.3478 -53.7366 -165.9356 91.7179 -26.4135 -157.4207 68.1586 -47.9775 -176.997 75.7883 -50.8864 -167.0053 -153.813 79.5123 -36.6066 -166.3907 73.7421 -48.518 62.2867 -57.5805 -179.8407 53.3246 -68.5149 171.2658 -174.1262 64.0342 -56.185 77.6627 -158.785 -39.0554 -155.0333 -31.481 88.2487 -37.4247 86.1275 -154.1428 179.9292 -54.0203 64.9897 53.6035 179.654 -61.336 -65.0068 61.0437 -179.9463 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 1994.0707387658 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= 5.52D-06 NBF= 462 NBsUse= 462 1.00D-06 EigRej= -1.00D+00 NBFU= 462 Berny optimization. local minimum Step number 27 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00423 0.00478 0.00495 0.01030 0.01093 0.01637 0.01794 0.02429 0.02559 0.02987 0.03590 0.03911 0.04776 0.04945 0.05170 0.05579 0.06339 0.06966 0.07082 0.07210 0.07588 0.07691 0.09731 0.11796 0.12309 0.13770 0.14213 0.14613 0.15005 0.15128 0.15403 0.15987 0.16004 0.16013 0.16159 0.16251 0.16295 0.16721 0.17388 0.18015 0.19431 0.19761 0.20494 0.20651 0.21781 0.22825 0.23249 0.24299 0.24632 0.24980 0.26101 0.27808 0.29699 0.30023 0.33606 0.33780 0.34033 0.34512 0.34583 0.34683 0.34711 0.34754 0.34799 0.34843 0.35178 0.36778 0.38522 0.39752 0.41764 0.44759 0.49179 0.51412 0.53644 0.56661 0.62702 0.88049 0.93707 0.95270 1.01334 1.05264 3.06494 -5.79481611e-06 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 4.00395 3.47510 4.02881 3.49318 3.04269 2.78389 2.74392 3.03195 2.78413 2.74359 1.87442 1.87339 2.76657 2.76501 2.76335 2.89650 2.92284 2.05017 2.05767 2.06432 2.05799 2.06850 2.06527 2.08152 2.06304 2.06453 2.08316 2.06545 1.74066 1.80309 1.87614 1.90566 1.85929 1.87156 1.84219 2.09823 1.77929 1.91979 1.94069 1.89946 1.84095 2.06013 1.94439 1.92203 2.02181 1.97749 1.94742 1.94331 1.96642 1.83993 1.95595 1.89348 1.85739 1.97928 1.86905 1.79990 1.97304 1.95777 1.87309 2.05140 1.89368 1.74347 1.93258 1.94785 1.88079 1.90043 1.97846 1.93770 1.87959 1.87604 1.88811 1.91901 1.98162 1.90324 1.89217 1.88581 1.87940 -1.51700 0.50780 2.79830 1.37900 -0.80973 -2.78280 -2.41530 -0.40214 1.91311 1.16848 -1.04002 -3.00590 1.59112 -0.45603 -2.71264 1.21757 -0.81044 -3.03698 1.31842 -0.89628 -2.91489 -2.68172 1.38676 -0.63184 -2.88399 1.30755 -0.82192 1.10197 -0.98967 -3.11914 0.91582 -1.20729 2.98048 -3.04784 1.11223 -0.98317 1.27293 -2.87836 -0.75749 -2.78985 -0.65795 1.46292 -0.74422 1.38768 -2.77464 -3.12102 -0.93160 1.16356 0.95421 -3.13956 -1.04439 -1.11293 1.07649 -3.11153 -0.00002 -0.00014 0.00008 -0.00003 -0.00003 -0.00008 -0.00023 0.00004 -0.00014 -0.00020 0.00001 -0.00008 0.00006 -0.00005 -0.00002 -0.00011 0.00002 0.00019 -0.00002 -0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00024 -0.00027 -0.00009 0.00005 -0.00002 -0.00001 0.00002 0.00004 -0.00006 -0.00001 -0.00006 -0.00003 0.00007 0.00008 -0.00004 0.00007 0.00011 -0.00003 -0.00006 -0.00002 0.00013 -0.00003 -0.00009 0.00002 -0.00001 -0.00017 0.00007 0.00006 0.00001 0.00011 -0.00007 -0.00008 0.00000 0.00002 0.00003 0.00005 -0.00002 0.00000 0.00004 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00004 0.00003 -0.00014 -0.00008 -0.00005 0.00006 -0.00001 0.00004 -0.00008 -0.00006 -0.00005 -0.00002 -0.00004 -0.00008 -0.00001 0.00005 -0.00007 -0.00005 -0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00001 -0.00000 -0.00005 -0.00002 -0.00001 -0.00006 -0.00005 -0.00005 -0.00005 0.00003 0.00003 0.00003 -0.00002 -0.00006 -0.00006 0.00006 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00003 0.00001 0.00004 0.00003 0.00004 0.00000 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 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3.47512 4.02885 3.49322 3.04274 2.78390 2.74393 3.03200 2.78414 2.74360 1.87442 1.87337 2.76656 2.76501 2.76336 2.89649 2.92284 2.05017 2.05767 2.06431 2.05799 2.06850 2.06527 2.08152 2.06304 2.06453 2.08316 2.06545 1.74065 1.80305 1.87617 1.90567 1.85928 1.87154 1.84217 2.09825 1.77931 1.91980 1.94070 1.89943 1.84095 2.06013 1.94441 1.92200 2.02182 1.97748 1.94743 1.94333 1.96642 1.83991 1.95592 1.89348 1.85743 1.97928 1.86904 1.79994 1.97303 1.95777 1.87308 2.05140 1.89366 1.74348 1.93261 1.94782 1.88080 1.90041 1.97848 1.93768 1.87959 1.87603 1.88814 1.91900 1.98162 1.90323 1.89217 1.88582 1.87940 -1.51698 0.50781 2.79833 1.37913 -0.80957 -2.78264 -2.41537 -0.40224 1.91303 1.16852 -1.04002 -3.00590 1.59098 -0.45618 -2.71279 1.21734 -0.81067 -3.03719 1.31815 -0.89653 -2.91517 -2.68198 1.38652 -0.63211 -2.88424 1.30731 -0.82220 1.10172 -0.98992 -3.11943 0.91572 -1.20739 2.98039 -3.04793 1.11215 -0.98326 1.27289 -2.87843 -0.75759 -2.78989 -0.65802 1.46282 -0.74423 1.38763 -2.77471 -3.12108 -0.93166 1.16352 0.95414 -3.13962 -1.04445 -1.11299 1.07643 -3.11158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000068 0.001224 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.065296e-07 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 2.1188 1.8389 2.132 1.8485 1.6101 1.4732 1.452 1.6044 1.4733 1.4518 0.9919 0.9914 1.464 1.4632 1.4623 1.5328 1.5467 1.0849 1.0889 1.0924 1.089 1.0946 1.0929 1.1015 1.0917 1.0925 1.1024 1.093 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 99.7324 103.3095 107.4949 109.1864 106.5295 107.2322 105.5498 120.22 101.9458 109.996 111.1934 108.8313 105.4787 118.0366 111.4056 110.1241 115.8413 113.3019 111.5792 111.3434 112.6673 105.4205 112.0677 108.4886 106.4208 113.4044 107.0889 103.1265 113.0471 112.172 107.3202 117.5366 108.4996 99.8935 110.7286 111.6037 107.7611 108.8864 113.3572 111.0222 107.6924 107.4894 108.1805 109.9511 113.5385 109.0474 108.4132 108.0492 107.6816 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -86.9174 29.0947 160.3309 79.0111 -46.394 -159.4425 -138.3867 -23.0409 109.613 66.9491 -59.5889 -172.2254 91.1646 -26.1284 -155.4228 69.7614 -46.4346 -174.0061 75.5399 -51.3533 -167.0108 -153.6513 79.4555 -36.202 -165.2406 74.9172 -47.0924 63.1382 -56.7039 -178.7136 52.4726 -69.1728 170.7691 -174.6282 63.7263 -56.3317 72.9334 -164.9178 -43.4011 -159.8466 -37.6978 83.819 -42.6406 79.5082 -158.975 -178.8214 -53.377 66.6671 54.6722 -179.8834 -59.8393 -63.766 61.6784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0422572041 PCM SMD-Coulomb. 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3.10604 3.10905 3.12464 3.15248 3.17804 3.23431 3.25491 3.26900 3.35555 3.49775 3.51338 3.55771 3.56670 3.57120 3.61128 3.71562 3.73787 3.74497 3.78418 3.79172 3.80902 3.81429 3.83151 3.84530 4.06525 4.16848 4.30229 4.90012 4.92586 4.92723 4.95491 4.96700 4.98147 4.98336 4.99666 5.00226 5.01859 5.06897 5.07573 5.08521 5.11572 5.15896 5.16785 5.30104 5.30329 5.46393 5.50172 7.91897 7.94875 8.12119 8.14374 17.24943 17.25982 17.28326 17.29912 17.33605 17.34094 17.41764 17.42907 17.45501 17.46263 17.48679 17.52883 23.81442 23.86028 23.87312 23.95779 23.97100 35.56161 49.82338 49.82927 49.83649 49.86313 49.87401 49.89097 189.10451 189.13931 189.22051 189.25345 1-A. 3.6303 7.8049 -2.8987 9.0829 -147.5871 -131.0011 -123.7295 17.8751 -0.5276 -2.6853 -13.4812 3.1048 10.3764 17.8751 -0.5276 -2.6853 65.6282 83.3720 -1.0957 -21.5001 -3.1476 -18.1823 4.4813 7.1206 -4.0118 2.9587 -3311.1839 -2938.3630 -763.1809 113.4357 21.0610 171.6561 7.0996 -6.1217 -8.1753 -980.0517 -621.1095 -582.5033 -15.1135 -3.3549 26.5991 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:-1.6221,2.1201,-.5292;.718,-2.0143,-1.2949;.4007,2.4037,.034;2.0043,-1.4913,.3229;.5627,1.8669,1.5434;3.022,-.4688,-.3792;1.2628,1.5692,-.8208;.6121,3.8384,.1063;1.2438,-.7697,1.3582;2.8149,-2.6227,.7358;-2.8465,-.7857,.5809;-1.5259,-.6584,-.0382;-1.5317,.3928,-1.1537;-.9607,-2.0148,-.5208;-3.8494,-1.5111,-.1993;-2.7941,-1.2601,1.9631;-.8679,-.3162,.7536;-.6585,.332,-1.8013;-2.4154,.3128,-1.7909;-.9685,-2.7451,.287;-1.5489,-2.4253,-1.3477;-4.8371,-1.3173,.2266;-3.6947,-2.6016,-.2033;-3.8652,-1.1655,-1.2348;-2.1079,-.6397,2.5444;-2.4764,-2.3116,2.0559;-3.7886,-1.1732,2.408;.8245,.9104,1.5613;2.5555,.3766,-.6037; 0.000000 4.812017 0.000000 2.118798 4.624391 0.000000 5.188332 2.131955 4.222046 0.000000 3.022078 4.810772 1.610125 3.852953 0.000000 5.319117 2.921557 3.910678 1.604440 3.898751 0.000000 2.951468 3.655578 1.473173 3.350339 2.483570 2.728305 0.000000 2.889337 6.018996 1.452020 5.512753 2.440154 4.959365 2.536116 0.000000 4.486307 2.977247 3.540454 1.473297 2.729515 2.504162 3.196736 4.816751 0.000000 6.616810 2.981791 5.620140 1.451847 5.087421 2.434221 4.733387 6.855276 2.507843 0.000000 3.342862 4.211112 4.584197 4.908572 4.425480 5.954945 4.939270 5.793881 4.163544 5.954035 0.000000 2.823179 2.907383 3.618457 3.645036 3.638789 4.564648 3.654012 4.981289 3.103831 4.827093 1.464004 0.000000 1.838945 3.297752 3.031230 4.270035 3.719356 4.698800 3.050259 4.249204 3.919761 5.617564 2.475093 1.532764 0.000000 4.187458 1.848513 4.656591 3.126776 4.652869 4.274556 4.228354 6.093163 3.152879 4.025419 2.506166 1.546698 2.554018 0.000000 4.272568 4.723827 5.782971 5.876956 5.823608 6.952348 6.000750 6.972473 5.377424 6.820854 1.463181 2.480243 3.147547 2.949908 0.000000 4.360108 4.849514 5.229795 5.076175 4.606733 6.319748 5.675675 6.406584 4.112306 5.901190 1.462304 2.444453 3.746979 3.178200 2.419313 0.000000 2.854810 3.097546 3.086224 3.132987 2.726960 4.054376 3.251694 4.457595 2.242908 4.345543 2.040829 1.084903 2.140337 2.125560 3.350411 2.462500 0.000000 2.396702 2.766946 2.963430 3.863477 3.877344 4.026100 2.486624 4.189045 3.848954 5.218385 3.422162 2.200405 1.088873 2.690365 4.018083 4.611497 2.644111 0.000000 2.342533 3.934387 3.953750 5.220743 4.733023 5.671782 4.006062 5.019446 4.947569 6.508299 2.649154 2.192363 1.092390 3.024396 2.813542 4.087804 3.043833 1.757043 0.000000 4.976254 2.424980 5.333651 3.226484 5.019264 4.642083 4.981855 6.772931 3.153318 3.811884 2.729933 2.184184 3.498423 1.089043 3.171633 2.889155 2.475297 3.731640 3.970136 0.000000 4.619040 2.304446 5.387808 4.035849 5.589252 5.065463 4.913170 6.783613 4.226310 4.839733 2.844539 2.199347 2.824778 1.094605 2.728873 3.724163 3.054057 2.932741 2.905907 1.763931 0.000000 4.766820 5.801648 6.427780 6.844195 6.405480 7.927913 6.829138 7.502607 6.209468 7.779234 2.090585 3.386413 3.969226 4.008929 1.092892 2.681895 4.127235 4.928781 3.548543 4.124096 3.810230 0.000000 5.166823 4.583428 6.471543 5.829865 6.414332 7.049355 6.507958 7.753574 5.493886 6.577029 2.152236 2.916634 3.814171 2.814227 1.101491 2.702645 3.758907 4.514172 3.556806 2.773663 2.438210 1.771832 0.000000 4.040299 4.661460 5.704902 6.081328 6.043128 6.974986 5.826297 6.847133 5.742987 7.115516 2.116314 2.676010 2.807073 3.109195 1.091714 3.373863 3.695751 3.584135 2.143929 3.633444 2.639089 1.761644 1.776378 0.000000 4.159265 4.961345 4.675160 4.750773 3.797005 5.906981 5.250294 5.778963 3.557826 5.606919 2.102886 2.647397 3.882498 3.550011 3.364575 1.092502 2.202082 4.682921 4.449363 3.290342 4.318425 3.644122 3.730531 4.200815 0.000000 5.201190 4.639001 5.882125 4.873663 5.192185 6.289537 6.108851 7.152795 4.087114 5.462414 2.154315 2.832259 4.302044 3.004203 2.759029 1.102361 2.874876 5.017085 4.657179 2.364474 3.529528 3.147633 2.583098 3.751139 1.780330 0.000000 4.915974 5.893063 5.998353 6.164918 5.378101 7.392526 6.592659 7.055560 5.156617 6.964510 2.091925 3.371743 4.497954 4.157364 2.629862 1.092988 3.464414 5.457237 4.661018 3.862958 4.548519 2.424554 2.977947 3.643632 1.768649 1.772491 0.000000 3.437966 4.089333 2.177642 2.948443 0.991898 3.239836 2.510089 3.276490 1.743522 4.138360 4.161012 3.247151 3.631916 4.009833 5.550587 4.238700 2.240798 3.720284 4.700140 4.266224 5.022123 6.228759 5.989243 5.841272 3.459541 4.639186 5.132213 0.000000 4.527451 3.093630 3.026375 2.156735 3.286677 0.991358 1.772184 4.032952 2.623626 3.295090 5.651146 4.248418 4.124085 4.253119 6.689517 6.155079 3.747251 3.430114 5.111075 4.791280 5.024943 7.629445 6.935018 6.633324 5.717564 6.294447 7.191675 2.822812 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:2.4202,-1.1259,-.5386;-1.6349,1.337,-1.3424;.7909,-2.3448,.052;-2.5016,.2867,.298;.3922,-1.9252,1.5545;-2.8964,-1.1146,-.3763;-.3699,-2.0505,-.8059;1.3029,-3.7001,.1493;-1.484,.0451,1.3357;-3.7587,.89,.7023;2.0822,2.0297,.5117;.9881,1.2654,-.0902;1.501,.3279,-1.1891;-.1658,2.1673,-.5877;2.6048,3.1355,-.2913;1.8092,2.4455,1.8868;.5809,.6622,.7143;.7065,-.0553,-1.8275;2.2331,.8145,-1.8375;-.5117,2.8249,.2085;.1471,2.7957,-1.4275;3.5633,3.4538,.1264;1.94,4.0135,-.3106;2.784,2.8211,-1.3213;1.5119,1.5814,2.4855;1.0212,3.2122,1.9666;2.7219,2.861,2.3216;-.3012,-1.216,1.5604;-2.0786,-1.6314,-.5928; 0.3897389 0.3469317 0.2254792 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= 6.22D-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 1.42827641e+00 3.07069538e+00 -1.14045217e+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 -0.014724163 0.005151217 -0.002954333 -0.002111348 -0.004994889 -0.014233386 -0.006678072 -0.001662243 -0.006082007 -0.009070494 -0.003034372 -0.003198720 0.004340915 -0.003774434 0.016072939 0.013218331 0.009428165 -0.004390470 0.011203841 -0.009283092 -0.005247941 0.005437769 0.016007401 0.000874508 -0.005853401 0.010108420 0.010121484 0.010234698 -0.012368371 0.007489442 -0.003108479 0.002774962 0.000822204 0.005680485 0.002037716 0.000517456 0.000306691 -0.003222823 -0.005500723 -0.003717328 -0.004529936 0.001293114 -0.007635191 -0.002332611 -0.005553055 -0.000577610 -0.000087464 0.009603898 0.002329636 -0.000047047 0.000291676 0.001342186 0.000535163 0.001157607 -0.000734046 0.000720122 0.000586369 0.000413568 0.000670322 0.000411272 0.000436228 0.000386313 -0.000988278 -0.001229802 0.000590892 0.000993501 0.001411269 -0.002063701 0.000821820 0.000717358 0.000778749 -0.001101392 0.001259290 0.001040859 0.000453405 0.000986123 -0.002414774 -0.001173465 -0.001584797 0.000197770 0.000210576 -0.000175344 -0.002517147 -0.001042175 -0.002118312 0.001904832 -0.000255325 0.016072939 0.005566144 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2297.45855943928 -2297.45856011475 -0.000000675465 -2297.45856011250 0.000000002250 -2297.45856012375 -0.000000011251 -2297.45856012407 -0.000000000323 -2297.45856012423 -0.000000000159 -2297.45856012414 0.000000000089 -2297.45856012 7 2.292729645377e+03 -9.396357767558e+03 2.825863915159e+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) PT34862S 2024-08-22T10:14:04.000 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 0.202677 0.326970 0.109963 -0.009530 -0.264950 -0.262669 -0.322657 -0.200932 -0.365201 -0.052998 0.233546 -0.028364 -0.704852 -1.022455 -0.354382 -0.282093 0.169134 0.237661 0.252103 0.283765 0.255197 0.159146 0.145391 0.160508 0.163995 0.141722 0.157681 0.454787 0.416839 -0.00000 -89.12425 -89.12203 -88.90321 -88.90119 -19.20296 -19.19897 -19.17191 -19.17036 -19.16427 -19.16280 -14.31864 -10.22854 -10.22721 -10.22397 -10.18743 -10.18525 -8.18421 -8.18196 -7.98856 -7.98644 -6.14768 -6.14612 -6.14540 -6.14527 -6.14401 -6.14292 -5.95389 -5.95177 -5.94822 -5.94611 -5.94129 -5.93918 -1.19168 -1.18639 -1.07763 -1.07062 -1.05977 -1.05882 -0.93840 -0.84355 -0.82485 -0.76670 -0.71695 -0.71020 -0.69608 -0.65457 -0.64924 -0.60210 -0.59179 -0.56306 -0.54243 -0.53297 -0.52168 -0.52037 -0.50447 -0.49320 -0.48028 -0.46875 -0.45386 -0.44535 -0.43793 -0.42928 -0.41164 -0.40742 -0.40247 -0.39542 -0.39136 -0.38677 -0.38249 -0.37549 -0.37139 -0.36785 -0.36632 -0.36191 -0.35377 -0.35117 -0.34654 -0.33787 -0.29315 -0.27857 -0.22665 -0.08123 -0.07445 -0.02301 -0.00984 0.00029 0.00943 0.01360 0.01604 0.01742 0.02297 0.03643 0.03926 0.04298 0.04907 0.04985 0.05689 0.06042 0.06340 0.06977 0.07071 0.07246 0.07302 0.07813 0.08246 0.08320 0.08863 0.09433 0.09889 0.10438 0.10886 0.11279 0.11584 0.11926 0.12520 0.13002 0.13697 0.14122 0.14405 0.14666 0.15304 0.15848 0.16049 0.16650 0.17160 0.17321 0.17761 0.18590 0.19033 0.19580 0.20121 0.20589 0.20794 0.21200 0.21595 0.22202 0.23107 0.23522 0.23687 0.24202 0.24672 0.24865 0.25200 0.25847 0.25959 0.26557 0.26670 0.26985 0.27530 0.27780 0.28233 0.28300 0.28648 0.29359 0.29426 0.29682 0.29939 0.30493 0.30846 0.31006 0.31601 0.32051 0.32618 0.32937 0.33300 0.34048 0.34414 0.35189 0.35261 0.35647 0.36289 0.36903 0.37255 0.38446 0.38554 0.39269 0.39828 0.40419 0.41050 0.41920 0.42449 0.43342 0.44286 0.44668 0.45845 0.46401 0.47648 0.49756 0.51508 0.53213 0.54903 0.55725 0.56235 0.58003 0.58305 0.58915 0.60670 0.61408 0.61724 0.62728 0.63464 0.64354 0.65682 0.66058 0.66931 0.67334 0.68517 0.68869 0.70329 0.71402 0.71529 0.72549 0.72806 0.73793 0.74228 0.75267 0.75853 0.77743 0.78245 0.79698 0.81914 0.82395 0.83106 0.83403 0.85021 0.86447 0.88389 0.89118 0.89761 0.90093 0.92140 0.93154 0.93314 0.94488 0.94750 0.97712 0.98131 0.99579 1.01606 1.01953 1.03239 1.04730 1.05879 1.06556 1.07101 1.08563 1.08808 1.10230 1.10518 1.11378 1.11806 1.13681 1.14301 1.14846 1.15042 1.15923 1.16331 1.16985 1.18376 1.19701 1.20598 1.22256 1.22715 1.23218 1.24655 1.26428 1.29285 1.34735 1.36284 1.39450 1.41539 1.42425 1.44514 1.45794 1.47107 1.47697 1.48861 1.50578 1.53104 1.53340 1.55482 1.56321 1.57428 1.58209 1.59313 1.60013 1.60560 1.61668 1.61945 1.62849 1.64137 1.64939 1.65518 1.67090 1.67989 1.69151 1.70467 1.71063 1.71582 1.72885 1.73378 1.74550 1.75071 1.76206 1.78160 1.78814 1.80202 1.80881 1.83750 1.84563 1.85982 1.87424 1.88781 1.89570 1.92938 1.96594 1.96948 1.98450 2.00369 2.02037 2.03307 2.04307 2.05774 2.08819 2.13329 2.14352 2.15642 2.18103 2.19100 2.20028 2.22361 2.25242 2.29154 2.32540 2.36112 2.40701 2.43688 2.45910 2.47228 2.50455 2.52628 2.53583 2.54300 2.55999 2.58424 2.60499 2.61568 2.63759 2.65803 2.66770 2.67874 2.69676 2.70522 2.71988 2.75048 2.75789 2.77299 2.77860 2.78329 2.78778 2.79226 2.79706 2.80313 2.80741 2.81643 2.82937 2.84055 2.85370 2.86811 2.87366 2.89177 2.90550 2.91246 2.92049 2.93899 2.96810 2.99528 3.02546 3.03088 3.03739 3.04903 3.07240 3.08661 3.09528 3.10316 3.12720 3.14741 3.14860 3.20669 3.23368 3.24619 3.34071 3.47454 3.48319 3.54126 3.55016 3.55267 3.59560 3.71020 3.72595 3.73759 3.77806 3.80098 3.80534 3.81827 3.82512 3.84030 4.05175 4.14337 4.28220 4.86769 4.89622 4.92549 4.95040 4.96441 4.97580 4.97787 4.99341 4.99982 5.01569 5.07032 5.07573 5.08921 5.10409 5.14442 5.15525 5.28725 5.29627 5.46306 5.50092 7.89753 7.92595 8.10129 8.12171 17.23764 17.24954 17.27748 17.28596 17.32161 17.33196 17.39640 17.41057 17.43900 17.44549 17.46600 17.49965 23.80076 23.85013 23.86521 23.94521 23.95809 35.54707 49.81949 49.82403 49.83445 49.85620 49.87728 49.89850 189.08064 189.11174 189.20009 189.23032 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 0.226256 0.326884 0.132715 0.004361 -0.297540 -0.282996 -0.374669 -0.199330 -0.402506 -0.072522 0.229857 -0.056509 -0.716019 -0.947151 -0.344247 -0.282715 0.166542 0.240592 0.256254 0.281495 0.249548 0.161387 0.146598 0.162180 0.166211 0.143505 0.160101 0.474098 0.447619 -0.00000 1.83508944e+00 3.26996249e+00 -1.26458230e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6643 8.3114 -3.2142 10.0582 -146.0213 -132.5577 -124.1628 16.2498 -0.2533 -2.4333 -11.7740 1.6896 10.0844 16.2498 -0.2533 -2.4333 73.2874 88.8289 -2.0133 -13.5355 -2.9782 -19.4892 5.7504 8.7612 -4.9461 4.5527 -3326.7141 -2976.0875 -783.0438 109.9293 28.4351 154.6101 7.6684 -5.0717 -8.3904 -976.9679 -627.8497 -587.4965 -17.1498 -2.6633 26.5972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2297.4585601 7.425E-9 7.887E-5 3.8851218,-11.3107065,7.4255848,10.6669448,0.9166576,1.6639667 C01 [X(C5H13N1O6S4)] -3.206049 -1.9869219 -1.1969826 -0.000031661 -0.000074011 -0.000026986 -0.000024237 -0.000115548 -0.000126275 0.000108120 0.000094221 -0.000060947 0.000093742 -0.000073363 0.000405443 0.000048513 0.000057624 -0.000020423 -0.000102109 0.000151726 -0.000030977 -0.000035779 0.000039906 0.000059228 -0.000103442 -0.000217933 -0.000020552 0.000054482 -0.000021160 -0.000140523 -0.000117881 0.000137390 -0.000116523 -0.000017275 -0.000035153 -0.000061911 -0.000026820 0.000013063 -0.000060029 -0.000039253 -0.000004118 0.000075748 0.000080089 0.000090443 0.000021575 0.000078615 -0.000012756 0.000096570 -0.000031900 0.000025452 -0.000044652 0.000111523 0.000083701 0.000128367 -0.000053890 -0.000015520 -0.000043483 0.000065773 -0.000025703 -0.000040578 0.000049362 -0.000015915 -0.000017640 -0.000014400 -0.000030700 0.000006609 -0.000002827 -0.000028085 -0.000002875 -0.000016420 -0.000001667 0.000006144 -0.000061948 0.000040230 0.000007008 -0.000000814 -0.000016834 0.000012614 -0.000001625 0.000015577 0.000016295 0.000012829 0.000007901 0.000024985 -0.000080913 -0.000014389 -0.000029177 0.000060147 -0.000054379 -0.000017035 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:-1.6221,2.1201,-.5292;.718,-2.0143,-1.2949;.4007,2.4037,.034;2.0043,-1.4913,.3229;.5627,1.8669,1.5434;3.022,-.4688,-.3792;1.2628,1.5692,-.8208;.6121,3.8384,.1063;1.2438,-.7697,1.3582;2.8149,-2.6227,.7358;-2.8465,-.7857,.5809;-1.5259,-.6584,-.0382;-1.5317,.3928,-1.1537;-.9607,-2.0148,-.5208;-3.8494,-1.5111,-.1993;-2.7941,-1.2601,1.9631;-.8679,-.3162,.7536;-.6585,.332,-1.8013;-2.4154,.3128,-1.7909;-.9685,-2.7451,.287;-1.5489,-2.4253,-1.3477;-4.8371,-1.3173,.2266;-3.6947,-2.6016,-.2033;-3.8652,-1.1655,-1.2348;-2.1079,-.6397,2.5444;-2.4764,-2.3116,2.0559;-3.7886,-1.1732,2.408;.8245,.9104,1.5613;2.5555,.3766,-.6037; Gaussian 16 GINC-GRINYON ALCAMI Optimization Thiosultap-sodium CONF14 octanol 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:-1.6221,2.1201,-.5292;.718,-2.0143,-1.2949;.4007,2.4037,.034;2.0043,-1.4913,.3229;.5627,1.8669,1.5434;3.022,-.4688,-.3792;1.2628,1.5692,-.8208;.6121,3.8384,.1063;1.2438,-.7697,1.3582;2.8149,-2.6227,.7358;-2.8465,-.7857,.5809;-1.5259,-.6584,-.0382;-1.5317,.3928,-1.1537;-.9607,-2.0148,-.5208;-3.8494,-1.5111,-.1993;-2.7941,-1.2601,1.9631;-.8679,-.3162,.7536;-.6585,.332,-1.8013;-2.4154,.3128,-1.7909;-.9685,-2.7451,.287;-1.5489,-2.4253,-1.3477;-4.8371,-1.3173,.2266;-3.6947,-2.6016,-.2033;-3.8652,-1.1655,-1.2348;-2.1079,-.6397,2.5444;-2.4764,-2.3116,2.0559;-3.7886,-1.1732,2.408;.8245,.9104,1.5613;2.5555,.3766,-.6037; Optimization Thiosultap-sodium CONF14 octanol 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 2.1188 1.8389 2.132 1.8485 1.6101 1.4732 1.452 1.6044 1.4733 1.4518 0.9919 0.9914 1.464 1.4632 1.4623 1.5328 1.5467 1.0849 1.0889 1.0924 1.089 1.0946 1.0929 1.1015 1.0917 1.0925 1.1024 1.093 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 99.7324 103.3095 107.4949 109.1864 106.5295 107.2322 105.5498 120.22 101.9458 109.996 111.1934 108.8313 105.4787 118.0366 111.4056 110.1241 115.8413 113.3019 111.5792 111.3434 112.6673 105.4205 112.0677 108.4886 106.4208 113.4044 107.0889 103.1265 113.0471 112.172 107.3202 117.5366 108.4996 99.8935 110.7286 111.6037 107.7611 108.8864 113.3572 111.0222 107.6924 107.4894 108.1805 109.9511 113.5385 109.0474 108.4132 108.0492 107.6816 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 -86.9174 29.0947 160.3309 79.0111 -46.394 -159.4425 -138.3867 -23.0409 109.613 66.9491 -59.5889 -172.2254 91.1646 -26.1284 -155.4228 69.7614 -46.4346 -174.0061 75.5399 -51.3533 -167.0108 -153.6513 79.4555 -36.202 -165.2406 74.9172 -47.0924 63.1382 -56.7039 -178.7136 52.4726 -69.1728 170.7691 -174.6282 63.7263 -56.3317 72.9334 -164.9178 -43.4011 -159.8466 -37.6978 83.819 -42.6406 79.5082 -158.975 -178.8214 -53.377 66.6671 54.6722 -179.8834 -59.8393 -63.766 61.6784 -178.2775 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. 0.00185 0.00424 0.00474 0.00506 0.00646 0.00856 0.01230 0.01473 0.01855 0.02120 0.03063 0.03952 0.04081 0.04681 0.04867 0.05433 0.05932 0.06074 0.06174 0.06205 0.06286 0.07381 0.08728 0.09105 0.09742 0.11248 0.11471 0.12465 0.12837 0.13082 0.13316 0.13762 0.14251 0.14934 0.15584 0.15916 0.16179 0.16454 0.16616 0.17224 0.17466 0.17698 0.19010 0.19348 0.19823 0.19943 0.20293 0.21201 0.21943 0.22190 0.23506 0.24557 0.25943 0.28108 0.30673 0.30916 0.31024 0.31817 0.33047 0.33088 0.33323 0.33437 0.33473 0.33682 0.33908 0.34593 0.34655 0.35300 0.35840 0.36878 0.37821 0.40334 0.40944 0.45384 0.52626 0.54281 0.60011 0.60457 0.69670 1.03051 2.30528 Angle between quadratic step and forces= 78.14 degrees. 1 2 3 0.01332319 0.00011568 0.00000001 0.00009488 0.00000041 0.00000041 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 4.00395 3.47510 4.02881 3.49318 3.04269 2.78389 2.74392 3.03195 2.78413 2.74359 1.87442 1.87339 2.76657 2.76501 2.76335 2.89650 2.92284 2.05017 2.05767 2.06432 2.05799 2.06850 2.06527 2.08152 2.06304 2.06453 2.08316 2.06545 1.74066 1.80309 1.87614 1.90566 1.85929 1.87156 1.84219 2.09823 1.77929 1.91979 1.94069 1.89946 1.84095 2.06013 1.94439 1.92203 2.02181 1.97749 1.94742 1.94331 1.96642 1.83993 1.95595 1.89348 1.85739 1.97928 1.86905 1.79990 1.97304 1.95777 1.87309 2.05140 1.89368 1.74347 1.93258 1.94785 1.88079 1.90043 1.97846 1.93770 1.87959 1.87604 1.88811 1.91901 1.98162 1.90324 1.89217 1.88581 1.87940 -1.51700 0.50780 2.79830 1.37900 -0.80973 -2.78280 -2.41530 -0.40214 1.91311 1.16848 -1.04002 -3.00590 1.59112 -0.45603 -2.71264 1.21757 -0.81044 -3.03698 1.31842 -0.89628 -2.91489 -2.68172 1.38676 -0.63184 -2.88399 1.30755 -0.82192 1.10197 -0.98967 -3.11914 0.91582 -1.20729 2.98048 -3.04784 1.11223 -0.98317 1.27293 -2.87836 -0.75749 -2.78985 -0.65795 1.46292 -0.74422 1.38768 -2.77464 -3.12102 -0.93160 1.16356 0.95421 -3.13956 -1.04439 -1.11293 1.07649 -3.11153 -0.00002 -0.00014 0.00008 -0.00003 -0.00003 -0.00008 -0.00023 0.00004 -0.00014 -0.00020 0.00001 -0.00008 0.00006 -0.00005 -0.00002 -0.00011 0.00002 0.00019 -0.00002 -0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00024 -0.00027 -0.00009 0.00005 -0.00002 -0.00001 0.00002 0.00004 -0.00006 -0.00001 -0.00006 -0.00003 0.00007 0.00008 -0.00004 0.00007 0.00011 -0.00003 -0.00006 -0.00002 0.00013 -0.00003 -0.00009 0.00002 -0.00001 -0.00017 0.00007 0.00006 0.00001 0.00011 -0.00007 -0.00008 0.00000 0.00002 0.00003 0.00005 -0.00002 0.00000 0.00004 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00004 0.00003 -0.00014 -0.00008 -0.00005 0.00006 -0.00001 0.00004 -0.00008 -0.00006 -0.00005 -0.00002 -0.00004 -0.00008 -0.00001 0.00005 -0.00007 -0.00005 -0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00001 -0.00000 -0.00005 -0.00002 -0.00001 -0.00006 -0.00005 -0.00005 -0.00005 0.00003 0.00003 0.00003 -0.00002 -0.00006 -0.00006 0.00006 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 -0.00096 0.00199 0.00027 0.00022 -0.00022 -0.00040 0.00008 -0.00045 -0.00034 -0.00042 -0.00016 -0.00047 -0.00090 -0.00006 -0.00081 0.00010 0.00020 -0.00004 -0.00007 -0.00008 0.00014 -0.00002 -0.00000 -0.00008 -0.00003 -0.00006 0.00000 -0.00071 -0.00035 0.00065 0.00019 -0.00066 -0.00012 -0.00031 0.00031 0.00028 0.00058 -0.00142 -0.00050 0.00008 0.00089 0.00019 0.00047 0.00145 0.00008 0.00032 0.00130 0.00148 -0.00092 -0.00161 -0.00016 -0.00018 -0.00049 -0.00003 0.00264 -0.00102 0.00098 -0.00189 -0.00061 -0.00081 0.00105 0.00072 -0.00022 -0.00011 -0.00084 0.00145 -0.00043 -0.00054 -0.00141 0.00161 0.00015 0.00043 0.00016 -0.00049 -0.00010 -0.00018 0.00245 0.00276 0.00281 -0.00093 0.00074 0.00172 0.00398 0.00378 0.00428 -0.00399 -0.00376 -0.00383 0.00006 -0.00044 -0.00055 0.00347 0.00288 0.00205 -0.01350 -0.01357 -0.01356 -0.01150 -0.01157 -0.01156 -0.01608 -0.01575 -0.01858 -0.01792 -0.01758 -0.02042 -0.00772 -0.00750 -0.00766 -0.00525 -0.00502 -0.00519 -0.00831 -0.00952 -0.01203 -0.00657 -0.00779 -0.01029 -0.00783 -0.00904 -0.01155 0.00408 0.00308 0.00328 0.00245 0.00144 0.00164 0.00364 0.00264 0.00284 0.00005 -0.00096 0.00199 0.00027 0.00022 -0.00022 -0.00040 0.00008 -0.00045 -0.00034 -0.00042 -0.00016 -0.00047 -0.00090 -0.00006 -0.00081 0.00010 0.00020 -0.00004 -0.00007 -0.00008 0.00014 -0.00002 -0.00000 -0.00008 -0.00003 -0.00006 0.00000 -0.00071 -0.00035 0.00065 0.00019 -0.00066 -0.00012 -0.00031 0.00031 0.00028 0.00058 -0.00142 -0.00050 0.00008 0.00089 0.00019 0.00047 0.00145 0.00008 0.00032 0.00130 0.00148 -0.00092 -0.00161 -0.00016 -0.00018 -0.00049 -0.00004 0.00264 -0.00102 0.00098 -0.00189 -0.00061 -0.00081 0.00105 0.00072 -0.00022 -0.00011 -0.00084 0.00145 -0.00043 -0.00054 -0.00141 0.00161 0.00015 0.00043 0.00016 -0.00049 -0.00010 -0.00018 0.00245 0.00276 0.00281 -0.00093 0.00074 0.00172 0.00398 0.00378 0.00428 -0.00399 -0.00376 -0.00383 0.00006 -0.00044 -0.00055 0.00347 0.00288 0.00205 -0.01350 -0.01357 -0.01356 -0.01150 -0.01157 -0.01156 -0.01608 -0.01575 -0.01858 -0.01792 -0.01758 -0.02042 -0.00772 -0.00750 -0.00766 -0.00525 -0.00502 -0.00519 -0.00831 -0.00952 -0.01203 -0.00657 -0.00779 -0.01029 -0.00783 -0.00904 -0.01155 0.00408 0.00308 0.00328 0.00245 0.00144 0.00164 0.00364 0.00264 0.00284 4.00400 3.47414 4.03080 3.49346 3.04292 2.78367 2.74352 3.03203 2.78368 2.74325 1.87400 1.87323 2.76609 2.76411 2.76329 2.89570 2.92294 2.05037 2.05763 2.06425 2.05791 2.06865 2.06525 2.08152 2.06296 2.06450 2.08310 2.06545 1.73995 1.80274 1.87679 1.90585 1.85863 1.87144 1.84188 2.09854 1.77957 1.92037 1.93927 1.89896 1.84104 2.06102 1.94458 1.92250 2.02326 1.97757 1.94775 1.94460 1.96789 1.83902 1.95434 1.89332 1.85722 1.97879 1.86902 1.80254 1.97203 1.95875 1.87120 2.05079 1.89286 1.74452 1.93329 1.94764 1.88068 1.89959 1.97991 1.93727 1.87904 1.87463 1.88972 1.91915 1.98205 1.90340 1.89168 1.88571 1.87922 -1.51455 0.51056 2.80111 1.37808 -0.80898 -2.78107 -2.41133 -0.39836 1.91739 1.16449 -1.04379 -3.00973 1.59118 -0.45647 -2.71319 1.22103 -0.80755 -3.03493 1.30492 -0.90986 -2.92845 -2.69322 1.37519 -0.64341 -2.90008 1.29181 -0.84050 1.08405 -1.00726 -3.13956 0.90810 -1.21479 2.97282 -3.05309 1.10721 -0.98836 1.26462 -2.88788 -0.76952 -2.79642 -0.66574 1.45263 -0.75204 1.37864 -2.78618 -3.11694 -0.92853 1.16684 0.95666 -3.13811 -1.04275 -1.10928 1.07913 -3.10869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000068 0.072198 0.013326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.183824e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 478 A 462 A 462 736 478 81 81 1980.3457967253 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 -0.0428056838 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.812017 0.000000 2.118798 4.624391 0.000000 5.188332 2.131955 4.222046 0.000000 3.022078 4.810772 1.610125 3.852953 0.000000 5.319117 2.921557 3.910678 1.604440 3.898751 0.000000 2.951468 3.655578 1.473173 3.350339 2.483570 2.728305 0.000000 2.889337 6.018996 1.452020 5.512753 2.440154 4.959365 2.536116 0.000000 4.486307 2.977247 3.540454 1.473297 2.729515 2.504162 3.196736 4.816751 0.000000 6.616810 2.981791 5.620140 1.451847 5.087421 2.434221 4.733387 6.855276 2.507843 0.000000 3.342862 4.211112 4.584197 4.908572 4.425480 5.954945 4.939270 5.793881 4.163544 5.954035 0.000000 2.823179 2.907383 3.618457 3.645036 3.638789 4.564648 3.654012 4.981289 3.103831 4.827093 1.464004 0.000000 1.838945 3.297752 3.031230 4.270035 3.719356 4.698800 3.050259 4.249204 3.919761 5.617564 2.475093 1.532764 0.000000 4.187458 1.848513 4.656591 3.126776 4.652869 4.274556 4.228354 6.093163 3.152879 4.025419 2.506166 1.546698 2.554018 0.000000 4.272568 4.723827 5.782971 5.876956 5.823608 6.952348 6.000750 6.972473 5.377424 6.820854 1.463181 2.480243 3.147547 2.949908 0.000000 4.360108 4.849514 5.229795 5.076175 4.606733 6.319748 5.675675 6.406584 4.112306 5.901190 1.462304 2.444453 3.746979 3.178200 2.419313 0.000000 2.854810 3.097546 3.086224 3.132987 2.726960 4.054376 3.251694 4.457595 2.242908 4.345543 2.040829 1.084903 2.140337 2.125560 3.350411 2.462500 0.000000 2.396702 2.766946 2.963430 3.863477 3.877344 4.026100 2.486624 4.189045 3.848954 5.218385 3.422162 2.200405 1.088873 2.690365 4.018083 4.611497 2.644111 0.000000 2.342533 3.934387 3.953750 5.220743 4.733023 5.671782 4.006062 5.019446 4.947569 6.508299 2.649154 2.192363 1.092390 3.024396 2.813542 4.087804 3.043833 1.757043 0.000000 4.976254 2.424980 5.333651 3.226484 5.019264 4.642083 4.981855 6.772931 3.153318 3.811884 2.729933 2.184184 3.498423 1.089043 3.171633 2.889155 2.475297 3.731640 3.970136 0.000000 4.619040 2.304446 5.387808 4.035849 5.589252 5.065463 4.913170 6.783613 4.226310 4.839733 2.844539 2.199347 2.824778 1.094605 2.728873 3.724163 3.054057 2.932741 2.905907 1.763931 0.000000 4.766820 5.801648 6.427780 6.844195 6.405480 7.927913 6.829138 7.502607 6.209468 7.779234 2.090585 3.386413 3.969226 4.008929 1.092892 2.681895 4.127235 4.928781 3.548543 4.124096 3.810230 0.000000 5.166823 4.583428 6.471543 5.829865 6.414332 7.049355 6.507958 7.753574 5.493886 6.577029 2.152236 2.916634 3.814171 2.814227 1.101491 2.702645 3.758907 4.514172 3.556806 2.773663 2.438210 1.771832 0.000000 4.040299 4.661460 5.704902 6.081328 6.043128 6.974986 5.826297 6.847133 5.742987 7.115516 2.116314 2.676010 2.807073 3.109195 1.091714 3.373863 3.695751 3.584135 2.143929 3.633444 2.639089 1.761644 1.776378 0.000000 4.159265 4.961345 4.675160 4.750773 3.797005 5.906981 5.250294 5.778963 3.557826 5.606919 2.102886 2.647397 3.882498 3.550011 3.364575 1.092502 2.202082 4.682921 4.449363 3.290342 4.318425 3.644122 3.730531 4.200815 0.000000 5.201190 4.639001 5.882125 4.873663 5.192185 6.289537 6.108851 7.152795 4.087114 5.462414 2.154315 2.832259 4.302044 3.004203 2.759029 1.102361 2.874876 5.017085 4.657179 2.364474 3.529528 3.147633 2.583098 3.751139 1.780330 0.000000 4.915974 5.893063 5.998353 6.164918 5.378101 7.392526 6.592659 7.055560 5.156617 6.964510 2.091925 3.371743 4.497954 4.157364 2.629862 1.092988 3.464414 5.457237 4.661018 3.862958 4.548519 2.424554 2.977947 3.643632 1.768649 1.772491 0.000000 3.437966 4.089333 2.177642 2.948443 0.991898 3.239836 2.510089 3.276490 1.743522 4.138360 4.161012 3.247151 3.631916 4.009833 5.550587 4.238700 2.240798 3.720284 4.700140 4.266224 5.022123 6.228759 5.989243 5.841272 3.459541 4.639186 5.132213 0.000000 4.527451 3.093630 3.026375 2.156735 3.286677 0.991358 1.772184 4.032952 2.623626 3.295090 5.651146 4.248418 4.124085 4.253119 6.689517 6.155079 3.747251 3.430114 5.111075 4.791280 5.024943 7.629445 6.935018 6.633324 5.717564 6.294447 7.191675 2.822812 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:2.4202,-1.1259,-.5386;-1.6349,1.337,-1.3424;.7909,-2.3448,.052;-2.5016,.2867,.298;.3922,-1.9252,1.5545;-2.8964,-1.1146,-.3763;-.3699,-2.0505,-.8059;1.3029,-3.7001,.1493;-1.484,.0451,1.3357;-3.7587,.89,.7023;2.0822,2.0297,.5117;.9881,1.2654,-.0902;1.501,.3279,-1.1891;-.1658,2.1673,-.5877;2.6048,3.1355,-.2913;1.8092,2.4455,1.8868;.5809,.6622,.7143;.7065,-.0553,-1.8275;2.2331,.8145,-1.8375;-.5117,2.8249,.2085;.1471,2.7957,-1.4275;3.5633,3.4538,.1264;1.94,4.0135,-.3106;2.784,2.8211,-1.3213;1.5119,1.5814,2.4855;1.0212,3.2122,1.9666;2.7219,2.861,2.3216;-.3012,-1.216,1.5604;-2.0786,-1.6314,-.5928; 0.3897389 0.3469317 0.2254792 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= 6.22D-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 -2297.45856012410 -2297.45856012 1 2.292729647630e+03 -9.396357768378e+03 2.825863913726e+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= 9.8629, EpsInf= 2.0435) 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 3.60D+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= 4.37D+01 8.61D-01. 87 vectors produced by pass 2 Test12= 3.43D-14 1.11D-09 XBig12= 5.51D-01 6.84D-02. 87 vectors produced by pass 3 Test12= 3.43D-14 1.11D-09 XBig12= 3.17D-03 5.04D-03. 87 vectors produced by pass 4 Test12= 3.43D-14 1.11D-09 XBig12= 1.65D-05 3.96D-04. 80 vectors produced by pass 5 Test12= 3.43D-14 1.11D-09 XBig12= 3.13D-08 1.53D-05. 31 vectors produced by pass 6 Test12= 3.43D-14 1.11D-09 XBig12= 4.49D-11 5.95D-07. 3 vectors produced by pass 7 Test12= 3.43D-14 1.11D-09 XBig12= 6.47D-14 2.67D-08. 2 vectors produced by pass 8 Test12= 3.43D-14 1.11D-09 XBig12= 1.02D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.40D-15 Solved reduced A of dimension 551 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.282 13.837 241.791 -5.707 -12.566 199.694 283.158 14.650 267.698 -4.623 -21.146 246.552 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10960.200S 2024-08-22T10:37:21.000 -89.12425 -89.12203 -88.90321 -88.90119 -19.20296 -19.19897 -19.17191 -19.17036 -19.16427 -19.16280 -14.31864 -10.22854 -10.22721 -10.22397 -10.18743 -10.18525 -8.18421 -8.18196 -7.98856 -7.98644 -6.14768 -6.14612 -6.14540 -6.14527 -6.14401 -6.14292 -5.95389 -5.95177 -5.94822 -5.94611 -5.94129 -5.93918 -1.19168 -1.18639 -1.07763 -1.07062 -1.05977 -1.05882 -0.93840 -0.84355 -0.82485 -0.76670 -0.71695 -0.71020 -0.69608 -0.65457 -0.64924 -0.60210 -0.59179 -0.56306 -0.54243 -0.53297 -0.52168 -0.52037 -0.50447 -0.49320 -0.48028 -0.46875 -0.45386 -0.44535 -0.43793 -0.42928 -0.41164 -0.40742 -0.40247 -0.39542 -0.39136 -0.38677 -0.38249 -0.37549 -0.37139 -0.36785 -0.36632 -0.36191 -0.35377 -0.35117 -0.34654 -0.33787 -0.29315 -0.27857 -0.22665 -0.08123 -0.07445 -0.02301 -0.00984 0.00029 0.00943 0.01360 0.01604 0.01742 0.02297 0.03643 0.03926 0.04298 0.04907 0.04985 0.05689 0.06042 0.06340 0.06977 0.07071 0.07246 0.07302 0.07813 0.08246 0.08320 0.08863 0.09433 0.09889 0.10438 0.10886 0.11279 0.11584 0.11926 0.12520 0.13002 0.13697 0.14122 0.14405 0.14666 0.15304 0.15848 0.16049 0.16650 0.17160 0.17321 0.17761 0.18590 0.19033 0.19580 0.20121 0.20589 0.20794 0.21200 0.21595 0.22202 0.23107 0.23522 0.23687 0.24202 0.24672 0.24865 0.25200 0.25847 0.25959 0.26557 0.26670 0.26985 0.27530 0.27780 0.28233 0.28300 0.28648 0.29359 0.29426 0.29682 0.29939 0.30493 0.30846 0.31006 0.31601 0.32051 0.32618 0.32937 0.33300 0.34048 0.34414 0.35189 0.35261 0.35647 0.36289 0.36903 0.37255 0.38446 0.38554 0.39269 0.39828 0.40419 0.41050 0.41920 0.42449 0.43342 0.44286 0.44668 0.45845 0.46401 0.47648 0.49756 0.51508 0.53213 0.54903 0.55725 0.56235 0.58003 0.58305 0.58915 0.60670 0.61408 0.61724 0.62728 0.63464 0.64354 0.65682 0.66058 0.66931 0.67334 0.68517 0.68869 0.70329 0.71402 0.71529 0.72549 0.72806 0.73793 0.74228 0.75267 0.75853 0.77743 0.78245 0.79698 0.81914 0.82395 0.83106 0.83403 0.85021 0.86447 0.88389 0.89118 0.89761 0.90093 0.92140 0.93154 0.93314 0.94488 0.94750 0.97712 0.98131 0.99579 1.01606 1.01953 1.03239 1.04730 1.05879 1.06556 1.07101 1.08563 1.08808 1.10230 1.10518 1.11378 1.11806 1.13681 1.14301 1.14846 1.15042 1.15923 1.16331 1.16985 1.18376 1.19701 1.20598 1.22256 1.22715 1.23218 1.24655 1.26428 1.29285 1.34735 1.36284 1.39450 1.41539 1.42425 1.44514 1.45794 1.47107 1.47697 1.48861 1.50578 1.53104 1.53340 1.55482 1.56321 1.57428 1.58209 1.59313 1.60013 1.60560 1.61668 1.61945 1.62849 1.64137 1.64939 1.65518 1.67090 1.67989 1.69151 1.70467 1.71063 1.71582 1.72885 1.73378 1.74550 1.75071 1.76206 1.78160 1.78814 1.80202 1.80881 1.83750 1.84563 1.85982 1.87424 1.88781 1.89570 1.92938 1.96594 1.96948 1.98450 2.00369 2.02037 2.03307 2.04307 2.05774 2.08819 2.13329 2.14352 2.15642 2.18103 2.19100 2.20028 2.22361 2.25242 2.29154 2.32540 2.36112 2.40701 2.43688 2.45910 2.47228 2.50455 2.52628 2.53583 2.54300 2.55999 2.58424 2.60499 2.61568 2.63759 2.65803 2.66770 2.67874 2.69676 2.70522 2.71988 2.75048 2.75789 2.77299 2.77860 2.78329 2.78778 2.79226 2.79706 2.80313 2.80741 2.81643 2.82937 2.84055 2.85370 2.86811 2.87366 2.89177 2.90550 2.91246 2.92049 2.93899 2.96810 2.99528 3.02546 3.03088 3.03739 3.04903 3.07240 3.08661 3.09528 3.10316 3.12720 3.14741 3.14860 3.20669 3.23368 3.24619 3.34071 3.47454 3.48319 3.54126 3.55016 3.55267 3.59560 3.71020 3.72595 3.73759 3.77806 3.80098 3.80534 3.81827 3.82512 3.84030 4.05175 4.14337 4.28220 4.86769 4.89622 4.92549 4.95040 4.96441 4.97580 4.97787 4.99341 4.99982 5.01569 5.07032 5.07573 5.08921 5.10409 5.14442 5.15525 5.28724 5.29627 5.46306 5.50092 7.89753 7.92595 8.10129 8.12171 17.23764 17.24954 17.27748 17.28596 17.32161 17.33196 17.39640 17.41057 17.43900 17.44549 17.46600 17.49965 23.80076 23.85013 23.86521 23.94521 23.95809 35.54707 49.81949 49.82403 49.83445 49.85620 49.87728 49.89850 189.08064 189.11174 189.20009 189.23032 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 0.226256 0.326884 0.132716 0.004361 -0.297540 -0.282996 -0.374670 -0.199330 -0.402506 -0.072522 0.229857 -0.056509 -0.716019 -0.947151 -0.344247 -0.282715 0.166542 0.240592 0.256254 0.281495 0.249548 0.161386 0.146598 0.162180 0.166211 0.143505 0.160101 0.474099 0.447619 -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 0.226256 0.326884 0.132716 0.004361 0.176558 0.164623 -0.374670 -0.199330 -0.402506 -0.072522 0.229857 0.110034 -0.219172 -0.416108 0.125917 0.187101 0.00000 1.83509066e+00 3.26996195e+00 -1.26458135e+00 2.45281781e+02 1.38365898e+01 2.41790779e+02 -5.70731267e+00 -1.25658884e+01 1.99694242e+02 -23.4033 -0.0021 0.0005 0.0022 9.4383 14.9408 40.8856 53.1526 63.1893 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9925 52.3081 62.3250 92.2309 111.5299 125.2106 129.4123 144.7114 151.2471 195.3860 216.5250 232.2304 243.1846 247.4111 260.3959 269.7648 279.2106 314.6602 342.4780 358.4643 368.2722 394.4174 431.6159 446.2514 462.9147 466.5983 471.8048 484.9592 507.0377 571.3202 578.4650 688.3534 697.1193 704.6638 752.5394 777.4603 787.4360 811.4733 833.7647 923.2475 1008.6620 1031.7147 1064.0024 1065.3573 1085.2618 1095.6867 1124.3517 1174.8304 1183.7807 1187.8262 1197.3107 1230.6393 1265.0677 1268.8503 1294.4784 1311.7638 1316.6175 1332.7942 1379.2902 1434.0962 1447.1621 1451.9291 1464.9267 1474.4183 1482.0584 1489.9257 1503.8490 1516.0994 2949.4176 2958.4635 3058.1260 3059.0965 3061.2663 3075.0431 3100.3459 3102.6029 3132.9191 3134.4269 3172.3607 3315.9680 3353.9873 6.9103 5.6355 2.6691 7.8695 8.9027 8.6981 13.4663 8.1789 8.1725 5.4154 4.9388 4.1476 1.1654 1.1407 8.9817 4.5803 5.4309 3.8108 3.7486 8.3126 7.9351 4.1090 6.6007 3.8642 5.0044 12.7854 4.6131 11.0698 2.5860 18.4458 16.1675 3.9427 1.1035 4.3905 2.6062 7.5950 6.3309 1.2705 2.0386 2.3404 2.9186 2.5071 2.0725 5.2482 11.0334 2.8634 1.2783 1.4061 1.4377 1.5285 1.2833 2.0556 2.3839 2.0673 1.6311 1.3042 1.5837 1.7389 1.2099 1.2059 1.1177 1.1280 1.1250 1.0399 1.1260 1.0931 1.0544 1.0512 1.0577 1.0581 1.0721 1.0679 1.0753 1.0654 1.1043 1.1016 1.0991 1.1010 1.0823 1.0709 1.0687 0.0065 0.0091 0.0061 0.0394 0.0652 0.0803 0.1329 0.1009 0.1101 0.1218 0.1364 0.1318 0.0406 0.0411 0.3588 0.1964 0.2495 0.2223 0.2591 0.6293 0.6341 0.3766 0.7245 0.4534 0.6318 1.6400 0.6050 1.5339 0.3917 3.5474 3.1875 1.1007 0.3160 1.2845 0.8696 2.7048 2.3129 0.4929 0.8350 1.1754 1.7495 1.5723 1.3824 3.5095 7.6564 2.0253 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0.347986 0.801268 5 0.183578e+01 0.263821 0.607470 6 0.163010e+01 0.212214 0.488640 7 0.157555e+01 0.197431 0.454602 8 0.140330e+01 0.147149 0.338824 9 0.134016e+01 0.127157 0.292790 10 0.102230e+01 0.009578 0.022055 11 0.914858e+00 -0.038646 -0.088987 12 0.847285e+00 -0.071971 -0.165719 13 0.805127e+00 -0.094136 -0.216755 14 0.789819e+00 -0.102473 -0.235952 15 0.745763e+00 -0.127399 -0.293348 16 0.716492e+00 -0.144788 -0.333388 17 0.688876e+00 -0.161859 -0.372694 18 0.599308e+00 -0.222350 -0.511979 19 0.541329e+00 -0.266539 -0.613728 20 0.511843e+00 -0.290863 -0.669737 21 0.494941e+00 -0.305446 -0.703316 22 0.453736e+00 -0.343197 -0.790240 23 0.403179e+00 -0.394502 -0.908374 24 0.385450e+00 -0.414032 -0.953344 25 0.366541e+00 -0.435878 -1.003645 26 0.362531e+00 -0.440655 -1.014645 27 0.356964e+00 -0.447376 -1.030121 28 0.343397e+00 -0.464204 -1.068869 29 0.322113e+00 -0.491992 -1.132853 30 0.269034e+00 -0.570193 -1.312919 31 0.263829e+00 -0.578677 -1.332453 0.222614e+07 6.347553 14.615781 1 0.569765e+01 0.755696 1.740055 2 0.448263e+01 0.651532 1.500209 3 0.384993e+01 0.585453 1.348055 4 0.278377e+01 0.444633 1.023806 5 0.240265e+01 0.380691 0.876574 6 0.220506e+01 0.343420 0.790753 7 0.215298e+01 0.333040 0.766853 8 0.198971e+01 0.298790 0.687990 9 0.193040e+01 0.285646 0.657725 10 0.163802e+01 0.214320 0.493490 11 0.154258e+01 0.188247 0.433454 12 0.148381e+01 0.171380 0.394616 13 0.144775e+01 0.160693 0.370010 14 0.143478e+01 0.156785 0.361011 15 0.139787e+01 0.145465 0.334946 16 0.137371e+01 0.137894 0.317512 17 0.135121e+01 0.130721 0.300997 18 0.128049e+01 0.107377 0.247246 19 0.123691e+01 0.092338 0.212617 20 0.121553e+01 0.084766 0.195180 21 0.120354e+01 0.080460 0.185266 22 0.117519e+01 0.070107 0.161427 23 0.114230e+01 0.057781 0.133047 24 0.113133e+01 0.053588 0.123390 25 0.111996e+01 0.049203 0.113294 26 0.111760e+01 0.048286 0.111183 27 0.111435e+01 0.047021 0.108269 28 0.110657e+01 0.043977 0.101261 29 0.109477e+01 0.039325 0.090548 30 0.106778e+01 0.028484 0.065586 31 0.106534e+01 0.027487 0.063291 0.100000e+01 0.000000 0.000000 0.215534e+09 8.333516 19.188630 0.497057e+07 6.696406 15.419044 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6643 8.3114 -3.2142 10.0582 -146.0213 -132.5577 -124.1628 16.2498 -0.2533 -2.4334 -11.7740 1.6896 10.0844 16.2498 -0.2533 -2.4334 73.2874 88.8288 -2.0133 -13.5355 -2.9782 -19.4892 5.7504 8.7612 -4.9461 4.5527 -3326.7142 -2976.0873 -783.0438 109.9293 28.4351 154.6100 7.6684 -5.0717 -8.3904 -976.9678 -627.8497 -587.4965 -17.1498 -2.6633 26.5972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2297.4585601 3.402E-9 7.887E-5 0.2104689 0.2289866 -2297.2295735 -2297.2286293 -2297.2945673 3.8851161,-11.3106999,7.4255838,10.6669473,0.9166598,1.663968 C01 [X(C5H13N1O6S4)] -3.2060498 -1.9869208 -1.1969816 -0.3167461 -0.1229986 -0.149654 -0.0337117 -0.209048 0.0299869 -0.0765432 -0.0663243 -0.1258204 -0.4957338 0.0212365 -0.006957 0.0304411 -0.2071039 -0.0359762 -0.2189024 -0.0400032 -0.2050911 2.9130151 0.3522851 0.2204444 0.1024613 3.0725929 0.0461827 0.2581942 0.1448003 2.5036759 3.2073122 -0.1768418 0.2305167 -0.1334541 2.8539528 -0.028627 0.5074665 -0.0254668 2.5028953 -0.9011147 0.0845916 -0.2634255 0.2450009 -1.183389 0.4308744 -0.4037614 0.2698557 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0.1403179 0.0355473 0.0797012 0.0206719 0.0941849 0.0270639 0.0060192 0.4817145 -0.1966458 0.0300563 -0.2743551 1.0654187 -0.0295694 0.0263446 0.0429226 0.3446356 0.6026069 -0.3466163 0.0185395 -0.1863547 0.8990296 -0.0386263 0.0247882 -0.0942704 0.3837468 256.450104|6.0894157|231.1166026|10.3477156|7.6500102|199.2000955 -0.000031630 -0.000074010 -0.000026984 -0.000024247 -0.000115556 -0.000126280 0.000108033 0.000094401 -0.000060855 0.000093691 -0.000073309 0.000405495 0.000048518 0.000057609 -0.000020456 -0.000102097 0.000151725 -0.000030987 -0.000035755 0.000039848 0.000059191 -0.000103418 -0.000218011 -0.000020575 0.000054501 -0.000021179 -0.000140549 -0.000117867 0.000137365 -0.000116535 -0.000017302 -0.000035138 -0.000061912 -0.000026785 0.000013040 -0.000060014 -0.000039254 -0.000004138 0.000075745 0.000080096 0.000090444 0.000021562 0.000078608 -0.000012763 0.000096567 -0.000031898 0.000025450 -0.000044649 0.000111518 0.000083703 0.000128364 -0.000053888 -0.000015519 -0.000043483 0.000065764 -0.000025703 -0.000040584 0.000049362 -0.000015910 -0.000017644 -0.000014395 -0.000030696 0.000006614 -0.000002821 -0.000028084 -0.000002877 -0.000016419 -0.000001662 0.000006146 -0.000061947 0.000040231 0.000007010 -0.000000813 -0.000016832 0.000012615 -0.000001624 0.000015578 0.000016294 0.000012827 0.000007902 0.000024984 -0.000080908 -0.000014403 -0.000029176 0.000060148 -0.000054381 -0.000017029 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:-1.6221,2.1201,-.5292;.718,-2.0143,-1.2949;.4007,2.4037,.034;2.0043,-1.4913,.3229;.5627,1.8669,1.5434;3.022,-.4688,-.3792;1.2628,1.5692,-.8208;.6121,3.8384,.1063;1.2438,-.7697,1.3582;2.8149,-2.6227,.7358;-2.8465,-.7857,.5809;-1.5259,-.6584,-.0382;-1.5317,.3928,-1.1537;-.9607,-2.0148,-.5208;-3.8494,-1.5111,-.1993;-2.7941,-1.2601,1.9631;-.8679,-.3162,.7536;-.6585,.332,-1.8013;-2.4154,.3128,-1.7909;-.9685,-2.7451,.287;-1.5489,-2.4253,-1.3477;-4.8371,-1.3173,.2266;-3.6947,-2.6016,-.2033;-3.8652,-1.1655,-1.2348;-2.1079,-.6397,2.5444;-2.4764,-2.3116,2.0559;-3.7886,-1.1732,2.408;.8245,.9104,1.5613;2.5555,.3766,-.6037; 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=n-Octanol) 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:-1.6221,2.1201,-.5292;.718,-2.0143,-1.2949;.4007,2.4037,.034;2.0043,-1.4913,.3229;.5627,1.8669,1.5434;3.022,-.4688,-.3792;1.2628,1.5692,-.8208;.6121,3.8384,.1063;1.2438,-.7697,1.3582;2.8149,-2.6227,.7358;-2.8465,-.7857,.5809;-1.5259,-.6584,-.0382;-1.5317,.3928,-1.1537;-.9607,-2.0148,-.5208;-3.8494,-1.5111,-.1993;-2.7941,-1.2601,1.9631;-.8679,-.3162,.7536;-.6585,.332,-1.8013;-2.4154,.3128,-1.7909;-.9685,-2.7451,.287;-1.5489,-2.4253,-1.3477;-4.8371,-1.3173,.2266;-3.6947,-2.6016,-.2033;-3.8652,-1.1655,-1.2348;-2.1079,-.6397,2.5444;-2.4764,-2.3116,2.0559;-3.7886,-1.1732,2.408;.8245,.9104,1.5613;2.5555,.3766,-.6037; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Thiosultap-sodium CONF14 octanol 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 1980.3457967253 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 -0.0428056838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.812017 0.000000 2.118798 4.624391 0.000000 5.188332 2.131955 4.222046 0.000000 3.022078 4.810772 1.610125 3.852953 0.000000 5.319117 2.921557 3.910678 1.604440 3.898751 0.000000 2.951468 3.655578 1.473173 3.350339 2.483570 2.728305 0.000000 2.889337 6.018996 1.452020 5.512753 2.440154 4.959365 2.536116 0.000000 4.486307 2.977247 3.540454 1.473297 2.729515 2.504162 3.196736 4.816751 0.000000 6.616810 2.981791 5.620140 1.451847 5.087421 2.434221 4.733387 6.855276 2.507843 0.000000 3.342862 4.211112 4.584197 4.908572 4.425480 5.954945 4.939270 5.793881 4.163544 5.954035 0.000000 2.823179 2.907383 3.618457 3.645036 3.638789 4.564648 3.654012 4.981289 3.103831 4.827093 1.464004 0.000000 1.838945 3.297752 3.031230 4.270035 3.719356 4.698800 3.050259 4.249204 3.919761 5.617564 2.475093 1.532764 0.000000 4.187458 1.848513 4.656591 3.126776 4.652869 4.274556 4.228354 6.093163 3.152879 4.025419 2.506166 1.546698 2.554018 0.000000 4.272568 4.723827 5.782971 5.876956 5.823608 6.952348 6.000750 6.972473 5.377424 6.820854 1.463181 2.480243 3.147547 2.949908 0.000000 4.360108 4.849514 5.229795 5.076175 4.606733 6.319748 5.675675 6.406584 4.112306 5.901190 1.462304 2.444453 3.746979 3.178200 2.419313 0.000000 2.854810 3.097546 3.086224 3.132987 2.726960 4.054376 3.251694 4.457595 2.242908 4.345543 2.040829 1.084903 2.140337 2.125560 3.350411 2.462500 0.000000 2.396702 2.766946 2.963430 3.863477 3.877344 4.026100 2.486624 4.189045 3.848954 5.218385 3.422162 2.200405 1.088873 2.690365 4.018083 4.611497 2.644111 0.000000 2.342533 3.934387 3.953750 5.220743 4.733023 5.671782 4.006062 5.019446 4.947569 6.508299 2.649154 2.192363 1.092390 3.024396 2.813542 4.087804 3.043833 1.757043 0.000000 4.976254 2.424980 5.333651 3.226484 5.019264 4.642083 4.981855 6.772931 3.153318 3.811884 2.729933 2.184184 3.498423 1.089043 3.171633 2.889155 2.475297 3.731640 3.970136 0.000000 4.619040 2.304446 5.387808 4.035849 5.589252 5.065463 4.913170 6.783613 4.226310 4.839733 2.844539 2.199347 2.824778 1.094605 2.728873 3.724163 3.054057 2.932741 2.905907 1.763931 0.000000 4.766820 5.801648 6.427780 6.844195 6.405480 7.927913 6.829138 7.502607 6.209468 7.779234 2.090585 3.386413 3.969226 4.008929 1.092892 2.681895 4.127235 4.928781 3.548543 4.124096 3.810230 0.000000 5.166823 4.583428 6.471543 5.829865 6.414332 7.049355 6.507958 7.753574 5.493886 6.577029 2.152236 2.916634 3.814171 2.814227 1.101491 2.702645 3.758907 4.514172 3.556806 2.773663 2.438210 1.771832 0.000000 4.040299 4.661460 5.704902 6.081328 6.043128 6.974986 5.826297 6.847133 5.742987 7.115516 2.116314 2.676010 2.807073 3.109195 1.091714 3.373863 3.695751 3.584135 2.143929 3.633444 2.639089 1.761644 1.776378 0.000000 4.159265 4.961345 4.675160 4.750773 3.797005 5.906981 5.250294 5.778963 3.557826 5.606919 2.102886 2.647397 3.882498 3.550011 3.364575 1.092502 2.202082 4.682921 4.449363 3.290342 4.318425 3.644122 3.730531 4.200815 0.000000 5.201190 4.639001 5.882125 4.873663 5.192185 6.289537 6.108851 7.152795 4.087114 5.462414 2.154315 2.832259 4.302044 3.004203 2.759029 1.102361 2.874876 5.017085 4.657179 2.364474 3.529528 3.147633 2.583098 3.751139 1.780330 0.000000 4.915974 5.893063 5.998353 6.164918 5.378101 7.392526 6.592659 7.055560 5.156617 6.964510 2.091925 3.371743 4.497954 4.157364 2.629862 1.092988 3.464414 5.457237 4.661018 3.862958 4.548519 2.424554 2.977947 3.643632 1.768649 1.772491 0.000000 3.437966 4.089333 2.177642 2.948443 0.991898 3.239836 2.510089 3.276490 1.743522 4.138360 4.161012 3.247151 3.631916 4.009833 5.550587 4.238700 2.240798 3.720284 4.700140 4.266224 5.022123 6.228759 5.989243 5.841272 3.459541 4.639186 5.132213 0.000000 4.527451 3.093630 3.026375 2.156735 3.286677 0.991358 1.772184 4.032952 2.623626 3.295090 5.651146 4.248418 4.124085 4.253119 6.689517 6.155079 3.747251 3.430114 5.111075 4.791280 5.024943 7.629445 6.935018 6.633324 5.717564 6.294447 7.191675 2.822812 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:2.4202,-1.1259,-.5386;-1.6349,1.337,-1.3424;.7909,-2.3448,.052;-2.5016,.2867,.298;.3922,-1.9252,1.5545;-2.8964,-1.1146,-.3763;-.3699,-2.0505,-.8059;1.3029,-3.7001,.1493;-1.484,.0451,1.3357;-3.7587,.89,.7023;2.0822,2.0297,.5117;.9881,1.2654,-.0902;1.501,.3279,-1.1891;-.1658,2.1673,-.5877;2.6048,3.1355,-.2913;1.8092,2.4455,1.8868;.5809,.6622,.7143;.7065,-.0553,-1.8275;2.2331,.8145,-1.8375;-.5117,2.8249,.2085;.1471,2.7957,-1.4275;3.5633,3.4538,.1264;1.94,4.0135,-.3106;2.784,2.8211,-1.3213;1.5119,1.5814,2.4855;1.0212,3.2122,1.9666;2.7219,2.861,2.3216;-.3012,-1.216,1.5604;-2.0786,-1.6314,-.5928; 0.3897389 0.3469317 0.2254792 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= 6.22D-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 -2297.45856012407 -2297.45856012 1 2.292729644857e+03 -9.396357767931e+03 2.825863916052e+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. PT135.200S 2024-08-22T10:37:39.000 -89.12425 -89.12203 -88.90321 -88.90119 -19.20296 -19.19897 -19.17191 -19.17035 -19.16427 -19.16280 -14.31864 -10.22854 -10.22721 -10.22397 -10.18743 -10.18525 -8.18421 -8.18196 -7.98856 -7.98644 -6.14768 -6.14612 -6.14540 -6.14527 -6.14401 -6.14292 -5.95389 -5.95177 -5.94822 -5.94611 -5.94129 -5.93918 -1.19168 -1.18639 -1.07763 -1.07062 -1.05977 -1.05882 -0.93840 -0.84355 -0.82485 -0.76670 -0.71695 -0.71020 -0.69608 -0.65457 -0.64924 -0.60210 -0.59179 -0.56306 -0.54243 -0.53297 -0.52168 -0.52037 -0.50447 -0.49320 -0.48028 -0.46875 -0.45386 -0.44535 -0.43793 -0.42928 -0.41164 -0.40742 -0.40247 -0.39542 -0.39136 -0.38677 -0.38249 -0.37549 -0.37139 -0.36785 -0.36632 -0.36191 -0.35377 -0.35117 -0.34654 -0.33787 -0.29315 -0.27857 -0.22665 -0.08123 -0.07445 -0.02301 -0.00984 0.00029 0.00943 0.01360 0.01604 0.01742 0.02297 0.03643 0.03926 0.04298 0.04907 0.04985 0.05689 0.06042 0.06340 0.06977 0.07071 0.07246 0.07302 0.07813 0.08246 0.08320 0.08863 0.09433 0.09889 0.10438 0.10886 0.11279 0.11584 0.11926 0.12520 0.13002 0.13697 0.14122 0.14405 0.14666 0.15304 0.15848 0.16049 0.16650 0.17160 0.17321 0.17761 0.18590 0.19033 0.19580 0.20121 0.20589 0.20794 0.21200 0.21595 0.22202 0.23107 0.23522 0.23687 0.24202 0.24672 0.24865 0.25200 0.25847 0.25959 0.26557 0.26670 0.26985 0.27530 0.27780 0.28233 0.28300 0.28648 0.29359 0.29426 0.29682 0.29939 0.30493 0.30846 0.31006 0.31601 0.32051 0.32618 0.32937 0.33300 0.34048 0.34414 0.35189 0.35261 0.35647 0.36289 0.36903 0.37255 0.38446 0.38554 0.39269 0.39828 0.40419 0.41050 0.41920 0.42449 0.43342 0.44286 0.44668 0.45845 0.46401 0.47648 0.49756 0.51508 0.53213 0.54903 0.55725 0.56235 0.58003 0.58305 0.58915 0.60670 0.61408 0.61724 0.62728 0.63464 0.64354 0.65682 0.66058 0.66931 0.67334 0.68517 0.68869 0.70329 0.71402 0.71529 0.72549 0.72806 0.73793 0.74228 0.75267 0.75853 0.77743 0.78245 0.79698 0.81914 0.82395 0.83106 0.83403 0.85021 0.86447 0.88389 0.89118 0.89761 0.90093 0.92140 0.93154 0.93314 0.94488 0.94750 0.97712 0.98131 0.99579 1.01606 1.01953 1.03239 1.04730 1.05879 1.06556 1.07101 1.08563 1.08808 1.10230 1.10518 1.11378 1.11806 1.13681 1.14301 1.14846 1.15042 1.15923 1.16331 1.16985 1.18376 1.19701 1.20598 1.22256 1.22715 1.23218 1.24655 1.26428 1.29285 1.34735 1.36284 1.39450 1.41539 1.42425 1.44514 1.45794 1.47107 1.47697 1.48861 1.50578 1.53104 1.53340 1.55482 1.56321 1.57428 1.58209 1.59313 1.60013 1.60560 1.61668 1.61945 1.62849 1.64137 1.64939 1.65518 1.67090 1.67989 1.69151 1.70467 1.71063 1.71582 1.72885 1.73378 1.74550 1.75071 1.76206 1.78160 1.78814 1.80202 1.80881 1.83750 1.84563 1.85982 1.87424 1.88781 1.89570 1.92938 1.96594 1.96948 1.98450 2.00369 2.02037 2.03307 2.04307 2.05774 2.08819 2.13329 2.14352 2.15642 2.18103 2.19100 2.20028 2.22361 2.25242 2.29154 2.32540 2.36112 2.40701 2.43688 2.45910 2.47228 2.50455 2.52628 2.53583 2.54300 2.55999 2.58424 2.60499 2.61568 2.63759 2.65803 2.66770 2.67874 2.69676 2.70522 2.71988 2.75048 2.75789 2.77299 2.77860 2.78329 2.78778 2.79226 2.79706 2.80313 2.80741 2.81643 2.82937 2.84055 2.85370 2.86811 2.87366 2.89177 2.90550 2.91246 2.92049 2.93899 2.96810 2.99528 3.02546 3.03088 3.03739 3.04903 3.07240 3.08661 3.09528 3.10316 3.12720 3.14741 3.14860 3.20669 3.23368 3.24619 3.34071 3.47454 3.48319 3.54126 3.55016 3.55267 3.59560 3.71020 3.72595 3.73759 3.77806 3.80098 3.80534 3.81827 3.82512 3.84030 4.05175 4.14337 4.28220 4.86769 4.89622 4.92549 4.95040 4.96441 4.97580 4.97787 4.99341 4.99982 5.01569 5.07032 5.07573 5.08921 5.10409 5.14442 5.15525 5.28725 5.29627 5.46306 5.50092 7.89753 7.92595 8.10129 8.12171 17.23764 17.24954 17.27748 17.28596 17.32161 17.33196 17.39640 17.41057 17.43900 17.44549 17.46600 17.49965 23.80076 23.85013 23.86521 23.94521 23.95809 35.54707 49.81949 49.82403 49.83445 49.85620 49.87728 49.89850 189.08064 189.11174 189.20009 189.23032 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 0.226256 0.326884 0.132715 0.004361 -0.297540 -0.282996 -0.374669 -0.199330 -0.402506 -0.072522 0.229857 -0.056509 -0.716019 -0.947151 -0.344247 -0.282715 0.166542 0.240592 0.256254 0.281495 0.249548 0.161387 0.146598 0.162180 0.166211 0.143505 0.160101 0.474099 0.447619 -0.00000 4.6643 8.3114 -3.2143 10.0582 -146.0213 -132.5577 -124.1628 16.2498 -0.2533 -2.4333 -11.7740 1.6896 10.0845 16.2498 -0.2533 -2.4333 73.2873 88.8289 -2.0133 -13.5356 -2.9781 -19.4892 5.7504 8.7611 -4.9461 4.5527 -3326.7140 -2976.0877 -783.0438 109.9293 28.4351 154.6102 7.6685 -5.0717 -8.3904 -976.9679 -627.8497 -587.4965 -17.1498 -2.6633 26.5972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Thiosultap-sodium CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2297.4585601 RMSD=5.674e-09 Dipole=-3.2060478,-1.9869235,-1.1969838 Quadrupole=3.8851279,-11.3107153,7.4255874,10.6669436,0.916655,1.6639647 PG=C01 [X(C5H13N1O6S4)] 0 -1.6221341611 2.1200764338 -0.5291896546 0 0.7179783771 -2.014306037 -1.2948674156 0 0.4006606866 2.403657913 0.0340045385 0 2.0042510571 -1.4913012363 0.3229086484 0 0.562676606 1.8669131844 1.5433611587 0 3.0220088577 -0.4688323238 -0.3791980642 0 1.26277202 1.5692303765 -0.8208244143 0 0.6121213484 3.8383788481 0.1062698764 0 1.2438409489 -0.7697449241 1.3581560207 0 2.8149418289 -2.6227420953 0.7358042103 0 -2.8464809951 -0.7856716949 0.5809124623 0 -1.5259326736 -0.6584096393 -0.0381705926 0 -1.5317304298 0.3927752907 -1.1536711508 0 -0.9606731502 -2.0147997936 -0.5208329243 0 -3.8494203657 -1.511071533 -0.1993470264 0 -2.7940590845 -1.26008468 1.9631267129 0 -0.8679035597 -0.3162128189 0.7536079287 0 -0.6584752472 0.3319535707 -1.8012588138 0 -2.4153833693 0.3127927738 -1.7909116028 0 -0.9684582844 -2.7450614971 0.2870478767 0 -1.5489102372 -2.4252810821 -1.3476601414 0 -4.8370546793 -1.3173084974 0.2266200134 0 -3.6946602798 -2.6016288022 -0.2033143214 0 -3.8651558004 -1.1654945964 -1.2348027342 0 -2.107880838 -0.6397338593 2.5444049331 0 -2.476414233 -2.311602491 2.0559232677 0 -3.7886213428 -1.1732419129 2.4080174276 0 0.8245330805 0.9103718041 1.5612749301 0 2.5554878714 0.3765933596 -0.6037062586 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=n-Octanol) 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:-1.6221,2.1201,-.5292;.718,-2.0143,-1.2949;.4007,2.4037,.034;2.0043,-1.4913,.3229;.5627,1.8669,1.5434;3.022,-.4688,-.3792;1.2628,1.5692,-.8208;.6121,3.8384,.1063;1.2438,-.7697,1.3582;2.8149,-2.6227,.7358;-2.8465,-.7857,.5809;-1.5259,-.6584,-.0382;-1.5317,.3928,-1.1537;-.9607,-2.0148,-.5208;-3.8494,-1.5111,-.1993;-2.7941,-1.2601,1.9631;-.8679,-.3162,.7536;-.6585,.332,-1.8013;-2.4154,.3128,-1.7909;-.9685,-2.7451,.287;-1.5489,-2.4253,-1.3477;-4.8371,-1.3173,.2266;-3.6947,-2.6016,-.2033;-3.8652,-1.1655,-1.2348;-2.1079,-.6397,2.5444;-2.4764,-2.3116,2.0559;-3.7886,-1.1732,2.408;.8245,.9104,1.5613;2.5555,.3766,-.6037; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 octanol 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 1980.3457967253 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 -0.0428056838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.812017 0.000000 2.118798 4.624391 0.000000 5.188332 2.131955 4.222046 0.000000 3.022078 4.810772 1.610125 3.852953 0.000000 5.319117 2.921557 3.910678 1.604440 3.898751 0.000000 2.951468 3.655578 1.473173 3.350339 2.483570 2.728305 0.000000 2.889337 6.018996 1.452020 5.512753 2.440154 4.959365 2.536116 0.000000 4.486307 2.977247 3.540454 1.473297 2.729515 2.504162 3.196736 4.816751 0.000000 6.616810 2.981791 5.620140 1.451847 5.087421 2.434221 4.733387 6.855276 2.507843 0.000000 3.342862 4.211112 4.584197 4.908572 4.425480 5.954945 4.939270 5.793881 4.163544 5.954035 0.000000 2.823179 2.907383 3.618457 3.645036 3.638789 4.564648 3.654012 4.981289 3.103831 4.827093 1.464004 0.000000 1.838945 3.297752 3.031230 4.270035 3.719356 4.698800 3.050259 4.249204 3.919761 5.617564 2.475093 1.532764 0.000000 4.187458 1.848513 4.656591 3.126776 4.652869 4.274556 4.228354 6.093163 3.152879 4.025419 2.506166 1.546698 2.554018 0.000000 4.272568 4.723827 5.782971 5.876956 5.823608 6.952348 6.000750 6.972473 5.377424 6.820854 1.463181 2.480243 3.147547 2.949908 0.000000 4.360108 4.849514 5.229795 5.076175 4.606733 6.319748 5.675675 6.406584 4.112306 5.901190 1.462304 2.444453 3.746979 3.178200 2.419313 0.000000 2.854810 3.097546 3.086224 3.132987 2.726960 4.054376 3.251694 4.457595 2.242908 4.345543 2.040829 1.084903 2.140337 2.125560 3.350411 2.462500 0.000000 2.396702 2.766946 2.963430 3.863477 3.877344 4.026100 2.486624 4.189045 3.848954 5.218385 3.422162 2.200405 1.088873 2.690365 4.018083 4.611497 2.644111 0.000000 2.342533 3.934387 3.953750 5.220743 4.733023 5.671782 4.006062 5.019446 4.947569 6.508299 2.649154 2.192363 1.092390 3.024396 2.813542 4.087804 3.043833 1.757043 0.000000 4.976254 2.424980 5.333651 3.226484 5.019264 4.642083 4.981855 6.772931 3.153318 3.811884 2.729933 2.184184 3.498423 1.089043 3.171633 2.889155 2.475297 3.731640 3.970136 0.000000 4.619040 2.304446 5.387808 4.035849 5.589252 5.065463 4.913170 6.783613 4.226310 4.839733 2.844539 2.199347 2.824778 1.094605 2.728873 3.724163 3.054057 2.932741 2.905907 1.763931 0.000000 4.766820 5.801648 6.427780 6.844195 6.405480 7.927913 6.829138 7.502607 6.209468 7.779234 2.090585 3.386413 3.969226 4.008929 1.092892 2.681895 4.127235 4.928781 3.548543 4.124096 3.810230 0.000000 5.166823 4.583428 6.471543 5.829865 6.414332 7.049355 6.507958 7.753574 5.493886 6.577029 2.152236 2.916634 3.814171 2.814227 1.101491 2.702645 3.758907 4.514172 3.556806 2.773663 2.438210 1.771832 0.000000 4.040299 4.661460 5.704902 6.081328 6.043128 6.974986 5.826297 6.847133 5.742987 7.115516 2.116314 2.676010 2.807073 3.109195 1.091714 3.373863 3.695751 3.584135 2.143929 3.633444 2.639089 1.761644 1.776378 0.000000 4.159265 4.961345 4.675160 4.750773 3.797005 5.906981 5.250294 5.778963 3.557826 5.606919 2.102886 2.647397 3.882498 3.550011 3.364575 1.092502 2.202082 4.682921 4.449363 3.290342 4.318425 3.644122 3.730531 4.200815 0.000000 5.201190 4.639001 5.882125 4.873663 5.192185 6.289537 6.108851 7.152795 4.087114 5.462414 2.154315 2.832259 4.302044 3.004203 2.759029 1.102361 2.874876 5.017085 4.657179 2.364474 3.529528 3.147633 2.583098 3.751139 1.780330 0.000000 4.915974 5.893063 5.998353 6.164918 5.378101 7.392526 6.592659 7.055560 5.156617 6.964510 2.091925 3.371743 4.497954 4.157364 2.629862 1.092988 3.464414 5.457237 4.661018 3.862958 4.548519 2.424554 2.977947 3.643632 1.768649 1.772491 0.000000 3.437966 4.089333 2.177642 2.948443 0.991898 3.239836 2.510089 3.276490 1.743522 4.138360 4.161012 3.247151 3.631916 4.009833 5.550587 4.238700 2.240798 3.720284 4.700140 4.266224 5.022123 6.228759 5.989243 5.841272 3.459541 4.639186 5.132213 0.000000 4.527451 3.093630 3.026375 2.156735 3.286677 0.991358 1.772184 4.032952 2.623626 3.295090 5.651146 4.248418 4.124085 4.253119 6.689517 6.155079 3.747251 3.430114 5.111075 4.791280 5.024943 7.629445 6.935018 6.633324 5.717564 6.294447 7.191675 2.822812 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:2.4202,-1.1259,-.5386;-1.6349,1.337,-1.3424;.7909,-2.3448,.052;-2.5016,.2867,.298;.3922,-1.9252,1.5545;-2.8964,-1.1146,-.3763;-.3699,-2.0505,-.8059;1.3029,-3.7001,.1493;-1.484,.0451,1.3357;-3.7587,.89,.7023;2.0822,2.0297,.5117;.9881,1.2654,-.0902;1.501,.3279,-1.1891;-.1658,2.1673,-.5877;2.6048,3.1355,-.2913;1.8092,2.4455,1.8868;.5809,.6622,.7143;.7065,-.0553,-1.8275;2.2331,.8145,-1.8375;-.5117,2.8249,.2085;.1471,2.7957,-1.4275;3.5633,3.4538,.1264;1.94,4.0135,-.3106;2.784,2.8211,-1.3213;1.5119,1.5814,2.4855;1.0212,3.2122,1.9666;2.7219,2.861,2.3216;-.3012,-1.216,1.5604;-2.0786,-1.6314,-.5928; 0.3897389 0.3469317 0.2254792 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= 6.22D-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 -2297.45856012408 -2297.45856012 1 2.292729644857e+03 -9.396357767931e+03 2.825863916052e+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 3.2472 381.82 0.0030 0.000 81 82 0.70212 -2297.33922893 2 Singlet-A 3.4306 361.41 0.0125 0.000 81 83 0.70294 3 Singlet-A 4.2566 291.28 0.0014 0.000 79 83 0.25533 80 82 0.51481 80 83 0.40416 4 Singlet-A 4.3822 282.93 0.0014 0.000 79 82 0.43989 79 83 -0.10266 80 82 -0.31930 80 83 0.42660 5 Singlet-A 4.7769 259.55 0.0286 0.000 81 84 0.69578 6 Singlet-A 4.9986 248.04 0.0004 0.000 79 82 0.50164 79 83 -0.19293 80 82 0.31343 80 83 -0.33350 7 Singlet-A 5.1280 241.78 0.0070 0.000 81 85 0.69586 8 Singlet-A 5.1933 238.74 0.0050 0.000 79 82 0.21215 79 83 0.61599 80 82 -0.17226 80 83 -0.19843 9 Singlet-A 5.5463 223.54 0.0216 0.000 81 86 0.66365 81 87 -0.10616 81 88 -0.17251 10 Singlet-A 5.7110 217.10 0.0045 0.000 81 86 0.16246 81 87 0.65187 81 88 0.17152 PT4615.400S 2024-08-22T10:47:22.000 -89.12425 -89.12203 -88.90321 -88.90119 -19.20296 -19.19897 -19.17191 -19.17035 -19.16427 -19.16280 -14.31864 -10.22854 -10.22721 -10.22397 -10.18743 -10.18525 -8.18421 -8.18196 -7.98856 -7.98644 -6.14768 -6.14612 -6.14540 -6.14527 -6.14401 -6.14292 -5.95389 -5.95177 -5.94822 -5.94611 -5.94129 -5.93918 -1.19168 -1.18639 -1.07763 -1.07062 -1.05977 -1.05882 -0.93840 -0.84355 -0.82485 -0.76670 -0.71695 -0.71020 -0.69608 -0.65457 -0.64924 -0.60210 -0.59179 -0.56306 -0.54243 -0.53297 -0.52168 -0.52037 -0.50447 -0.49320 -0.48028 -0.46875 -0.45386 -0.44535 -0.43793 -0.42928 -0.41164 -0.40742 -0.40247 -0.39542 -0.39136 -0.38677 -0.38249 -0.37549 -0.37139 -0.36785 -0.36632 -0.36191 -0.35377 -0.35117 -0.34654 -0.33787 -0.29315 -0.27857 -0.22665 -0.08123 -0.07445 -0.02301 -0.00984 0.00029 0.00943 0.01360 0.01604 0.01742 0.02297 0.03643 0.03926 0.04298 0.04907 0.04985 0.05689 0.06042 0.06340 0.06977 0.07071 0.07246 0.07302 0.07813 0.08246 0.08320 0.08863 0.09433 0.09889 0.10438 0.10886 0.11279 0.11584 0.11926 0.12520 0.13002 0.13697 0.14122 0.14405 0.14666 0.15304 0.15848 0.16049 0.16650 0.17160 0.17321 0.17761 0.18590 0.19033 0.19580 0.20121 0.20589 0.20794 0.21200 0.21595 0.22202 0.23107 0.23522 0.23687 0.24202 0.24672 0.24865 0.25200 0.25847 0.25959 0.26557 0.26670 0.26985 0.27530 0.27780 0.28233 0.28300 0.28648 0.29359 0.29426 0.29682 0.29939 0.30493 0.30846 0.31006 0.31601 0.32051 0.32618 0.32937 0.33300 0.34048 0.34414 0.35189 0.35261 0.35647 0.36289 0.36903 0.37255 0.38446 0.38554 0.39269 0.39828 0.40419 0.41050 0.41920 0.42449 0.43342 0.44286 0.44668 0.45845 0.46401 0.47648 0.49756 0.51508 0.53213 0.54903 0.55725 0.56235 0.58003 0.58305 0.58915 0.60670 0.61408 0.61724 0.62728 0.63464 0.64354 0.65682 0.66058 0.66931 0.67334 0.68517 0.68869 0.70329 0.71402 0.71529 0.72549 0.72806 0.73793 0.74228 0.75267 0.75853 0.77743 0.78245 0.79698 0.81914 0.82395 0.83106 0.83403 0.85021 0.86447 0.88389 0.89118 0.89761 0.90093 0.92140 0.93154 0.93314 0.94488 0.94750 0.97712 0.98131 0.99579 1.01606 1.01953 1.03239 1.04730 1.05879 1.06556 1.07101 1.08563 1.08808 1.10230 1.10518 1.11378 1.11806 1.13681 1.14301 1.14846 1.15042 1.15923 1.16331 1.16985 1.18376 1.19701 1.20598 1.22256 1.22715 1.23218 1.24655 1.26428 1.29285 1.34735 1.36284 1.39450 1.41539 1.42425 1.44514 1.45794 1.47107 1.47697 1.48861 1.50578 1.53104 1.53340 1.55482 1.56321 1.57428 1.58209 1.59313 1.60013 1.60560 1.61668 1.61945 1.62849 1.64137 1.64939 1.65518 1.67090 1.67989 1.69151 1.70467 1.71063 1.71582 1.72885 1.73378 1.74550 1.75071 1.76206 1.78160 1.78814 1.80202 1.80881 1.83750 1.84563 1.85982 1.87424 1.88781 1.89570 1.92938 1.96594 1.96948 1.98450 2.00369 2.02037 2.03307 2.04307 2.05774 2.08819 2.13329 2.14352 2.15642 2.18103 2.19100 2.20028 2.22361 2.25242 2.29154 2.32540 2.36112 2.40701 2.43688 2.45910 2.47228 2.50455 2.52628 2.53583 2.54300 2.55999 2.58424 2.60499 2.61568 2.63759 2.65803 2.66770 2.67874 2.69676 2.70522 2.71988 2.75048 2.75789 2.77299 2.77860 2.78329 2.78778 2.79226 2.79706 2.80313 2.80741 2.81643 2.82937 2.84055 2.85370 2.86811 2.87366 2.89177 2.90550 2.91246 2.92049 2.93899 2.96810 2.99528 3.02546 3.03088 3.03739 3.04903 3.07240 3.08661 3.09528 3.10316 3.12720 3.14741 3.14860 3.20669 3.23368 3.24619 3.34071 3.47454 3.48319 3.54126 3.55016 3.55267 3.59560 3.71020 3.72595 3.73759 3.77806 3.80098 3.80534 3.81827 3.82512 3.84030 4.05175 4.14337 4.28220 4.86769 4.89622 4.92549 4.95040 4.96441 4.97580 4.97787 4.99341 4.99982 5.01569 5.07032 5.07573 5.08921 5.10409 5.14442 5.15525 5.28725 5.29627 5.46306 5.50092 7.89753 7.92595 8.10129 8.12171 17.23764 17.24954 17.27748 17.28596 17.32161 17.33196 17.39640 17.41057 17.43900 17.44549 17.46600 17.49965 23.80076 23.85013 23.86521 23.94521 23.95809 35.54707 49.81949 49.82403 49.83445 49.85620 49.87728 49.89850 189.08064 189.11174 189.20009 189.23032 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 0.226256 0.326884 0.132715 0.004361 -0.297540 -0.282996 -0.374669 -0.199330 -0.402506 -0.072522 0.229857 -0.056509 -0.716019 -0.947151 -0.344247 -0.282715 0.166542 0.240592 0.256254 0.281495 0.249548 0.161387 0.146598 0.162180 0.166211 0.143505 0.160101 0.474099 0.447619 -0.00000 4.6643 8.3114 -3.2143 10.0582 -146.0213 -132.5577 -124.1628 16.2498 -0.2533 -2.4333 -11.7740 1.6896 10.0845 16.2498 -0.2533 -2.4333 73.2873 88.8289 -2.0133 -13.5356 -2.9781 -19.4892 5.7504 8.7611 -4.9461 4.5527 -3326.7140 -2976.0877 -783.0438 109.9293 28.4351 154.6102 7.6685 -5.0717 -8.3904 -976.9679 -627.8497 -587.4965 -17.1498 -2.6633 26.5972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Thiosultap-sodium CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2297.4585601 RMSD=5.690e-09 PG=C01 [X(C5H13N1O6S4)] 0 -1.6221341611 2.1200764338 -0.5291896546 0 0.7179783771 -2.014306037 -1.2948674156 0 0.4006606866 2.403657913 0.0340045385 0 2.0042510571 -1.4913012363 0.3229086484 0 0.562676606 1.8669131844 1.5433611587 0 3.0220088577 -0.4688323238 -0.3791980642 0 1.26277202 1.5692303765 -0.8208244143 0 0.6121213484 3.8383788481 0.1062698764 0 1.2438409489 -0.7697449241 1.3581560207 0 2.8149418289 -2.6227420953 0.7358042103 0 -2.8464809951 -0.7856716949 0.5809124623 0 -1.5259326736 -0.6584096393 -0.0381705926 0 -1.5317304298 0.3927752907 -1.1536711508 0 -0.9606731502 -2.0147997936 -0.5208329243 0 -3.8494203657 -1.511071533 -0.1993470264 0 -2.7940590845 -1.26008468 1.9631267129 0 -0.8679035597 -0.3162128189 0.7536079287 0 -0.6584752472 0.3319535707 -1.8012588138 0 -2.4153833693 0.3127927738 -1.7909116028 0 -0.9684582844 -2.7450614971 0.2870478767 0 -1.5489102372 -2.4252810821 -1.3476601414 0 -4.8370546793 -1.3173084974 0.2266200134 0 -3.6946602798 -2.6016288022 -0.2033143214 0 -3.8651558004 -1.1654945964 -1.2348027342 0 -2.107880838 -0.6397338593 2.5444049331 0 -2.476414233 -2.311602491 2.0559232677 0 -3.7886213428 -1.1732419129 2.4080174276 0 0.8245330805 0.9103718041 1.5612749301 0 2.5554878714 0.3765933596 -0.6037062586 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=n-Octanol) 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:-1.6221,2.1201,-.5292;.718,-2.0143,-1.2949;.4007,2.4037,.034;2.0043,-1.4913,.3229;.5627,1.8669,1.5434;3.022,-.4688,-.3792;1.2628,1.5692,-.8208;.6121,3.8384,.1063;1.2438,-.7697,1.3582;2.8149,-2.6227,.7358;-2.8465,-.7857,.5809;-1.5259,-.6584,-.0382;-1.5317,.3928,-1.1537;-.9607,-2.0148,-.5208;-3.8494,-1.5111,-.1993;-2.7941,-1.2601,1.9631;-.8679,-.3162,.7536;-.6585,.332,-1.8013;-2.4154,.3128,-1.7909;-.9685,-2.7451,.287;-1.5489,-2.4253,-1.3477;-4.8371,-1.3173,.2266;-3.6947,-2.6016,-.2033;-3.8652,-1.1655,-1.2348;-2.1079,-.6397,2.5444;-2.4764,-2.3116,2.0559;-3.7886,-1.1732,2.408;.8245,.9104,1.5613;2.5555,.3766,-.6037; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Thiosultap-sodium CONF14 octanol 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 1980.3457967253 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 -0.0428056838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.812017 0.000000 2.118798 4.624391 0.000000 5.188332 2.131955 4.222046 0.000000 3.022078 4.810772 1.610125 3.852953 0.000000 5.319117 2.921557 3.910678 1.604440 3.898751 0.000000 2.951468 3.655578 1.473173 3.350339 2.483570 2.728305 0.000000 2.889337 6.018996 1.452020 5.512753 2.440154 4.959365 2.536116 0.000000 4.486307 2.977247 3.540454 1.473297 2.729515 2.504162 3.196736 4.816751 0.000000 6.616810 2.981791 5.620140 1.451847 5.087421 2.434221 4.733387 6.855276 2.507843 0.000000 3.342862 4.211112 4.584197 4.908572 4.425480 5.954945 4.939270 5.793881 4.163544 5.954035 0.000000 2.823179 2.907383 3.618457 3.645036 3.638789 4.564648 3.654012 4.981289 3.103831 4.827093 1.464004 0.000000 1.838945 3.297752 3.031230 4.270035 3.719356 4.698800 3.050259 4.249204 3.919761 5.617564 2.475093 1.532764 0.000000 4.187458 1.848513 4.656591 3.126776 4.652869 4.274556 4.228354 6.093163 3.152879 4.025419 2.506166 1.546698 2.554018 0.000000 4.272568 4.723827 5.782971 5.876956 5.823608 6.952348 6.000750 6.972473 5.377424 6.820854 1.463181 2.480243 3.147547 2.949908 0.000000 4.360108 4.849514 5.229795 5.076175 4.606733 6.319748 5.675675 6.406584 4.112306 5.901190 1.462304 2.444453 3.746979 3.178200 2.419313 0.000000 2.854810 3.097546 3.086224 3.132987 2.726960 4.054376 3.251694 4.457595 2.242908 4.345543 2.040829 1.084903 2.140337 2.125560 3.350411 2.462500 0.000000 2.396702 2.766946 2.963430 3.863477 3.877344 4.026100 2.486624 4.189045 3.848954 5.218385 3.422162 2.200405 1.088873 2.690365 4.018083 4.611497 2.644111 0.000000 2.342533 3.934387 3.953750 5.220743 4.733023 5.671782 4.006062 5.019446 4.947569 6.508299 2.649154 2.192363 1.092390 3.024396 2.813542 4.087804 3.043833 1.757043 0.000000 4.976254 2.424980 5.333651 3.226484 5.019264 4.642083 4.981855 6.772931 3.153318 3.811884 2.729933 2.184184 3.498423 1.089043 3.171633 2.889155 2.475297 3.731640 3.970136 0.000000 4.619040 2.304446 5.387808 4.035849 5.589252 5.065463 4.913170 6.783613 4.226310 4.839733 2.844539 2.199347 2.824778 1.094605 2.728873 3.724163 3.054057 2.932741 2.905907 1.763931 0.000000 4.766820 5.801648 6.427780 6.844195 6.405480 7.927913 6.829138 7.502607 6.209468 7.779234 2.090585 3.386413 3.969226 4.008929 1.092892 2.681895 4.127235 4.928781 3.548543 4.124096 3.810230 0.000000 5.166823 4.583428 6.471543 5.829865 6.414332 7.049355 6.507958 7.753574 5.493886 6.577029 2.152236 2.916634 3.814171 2.814227 1.101491 2.702645 3.758907 4.514172 3.556806 2.773663 2.438210 1.771832 0.000000 4.040299 4.661460 5.704902 6.081328 6.043128 6.974986 5.826297 6.847133 5.742987 7.115516 2.116314 2.676010 2.807073 3.109195 1.091714 3.373863 3.695751 3.584135 2.143929 3.633444 2.639089 1.761644 1.776378 0.000000 4.159265 4.961345 4.675160 4.750773 3.797005 5.906981 5.250294 5.778963 3.557826 5.606919 2.102886 2.647397 3.882498 3.550011 3.364575 1.092502 2.202082 4.682921 4.449363 3.290342 4.318425 3.644122 3.730531 4.200815 0.000000 5.201190 4.639001 5.882125 4.873663 5.192185 6.289537 6.108851 7.152795 4.087114 5.462414 2.154315 2.832259 4.302044 3.004203 2.759029 1.102361 2.874876 5.017085 4.657179 2.364474 3.529528 3.147633 2.583098 3.751139 1.780330 0.000000 4.915974 5.893063 5.998353 6.164918 5.378101 7.392526 6.592659 7.055560 5.156617 6.964510 2.091925 3.371743 4.497954 4.157364 2.629862 1.092988 3.464414 5.457237 4.661018 3.862958 4.548519 2.424554 2.977947 3.643632 1.768649 1.772491 0.000000 3.437966 4.089333 2.177642 2.948443 0.991898 3.239836 2.510089 3.276490 1.743522 4.138360 4.161012 3.247151 3.631916 4.009833 5.550587 4.238700 2.240798 3.720284 4.700140 4.266224 5.022123 6.228759 5.989243 5.841272 3.459541 4.639186 5.132213 0.000000 4.527451 3.093630 3.026375 2.156735 3.286677 0.991358 1.772184 4.032952 2.623626 3.295090 5.651146 4.248418 4.124085 4.253119 6.689517 6.155079 3.747251 3.430114 5.111075 4.791280 5.024943 7.629445 6.935018 6.633324 5.717564 6.294447 7.191675 2.822812 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:2.4202,-1.1259,-.5386;-1.6349,1.337,-1.3424;.7909,-2.3448,.052;-2.5016,.2867,.298;.3922,-1.9252,1.5545;-2.8964,-1.1146,-.3763;-.3699,-2.0505,-.8059;1.3029,-3.7001,.1493;-1.484,.0451,1.3357;-3.7587,.89,.7023;2.0822,2.0297,.5117;.9881,1.2654,-.0902;1.501,.3279,-1.1891;-.1658,2.1673,-.5877;2.6048,3.1355,-.2913;1.8092,2.4455,1.8868;.5809,.6622,.7143;.7065,-.0553,-1.8275;2.2331,.8145,-1.8375;-.5117,2.8249,.2085;.1471,2.7957,-1.4275;3.5633,3.4538,.1264;1.94,4.0135,-.3106;2.784,2.8211,-1.3213;1.5119,1.5814,2.4855;1.0212,3.2122,1.9666;2.7219,2.861,2.3216;-.3012,-1.216,1.5604;-2.0786,-1.6314,-.5928; 0.3897389 0.3469317 0.2254792 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= 3.38D-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 -2297.46201776239 -2297.62118685282 -0.159169090423 -2297.61043201522 0.010754837594 -2297.62850259078 -0.018070575558 -2297.62888196680 -0.000379376022 -2297.62892014133 -0.000038174523 -2297.62892311010 -0.000002968778 -2297.62892343122 -0.000000321120 -2297.62892348180 -0.000000050574 -2297.62892348595 -0.000000004155 -2297.62892348619 -0.000000000234 -2297.62892348629 -0.000000000105 -2297.62892349 12 2.292118790332e+03 -9.397417472015e+03 2.827364111299e+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. PT5505.600S 2024-08-22T10:58:58.000 -89.10178 -89.09946 -88.89879 -88.89718 -19.19973 -19.19515 -19.16702 -19.16513 -19.15994 -19.15859 -14.31772 -10.22456 -10.22358 -10.21971 -10.18546 -10.18350 -8.15514 -8.15267 -7.98300 -7.98128 -6.11944 -6.11747 -6.11696 -6.11679 -6.11496 -6.11442 -5.94764 -5.94588 -5.94285 -5.94110 -5.93676 -5.93513 -1.17483 -1.16903 -1.06746 -1.05958 -1.04660 -1.04521 -0.93574 -0.83729 -0.81655 -0.75863 -0.71038 -0.70660 -0.68841 -0.64597 -0.64447 -0.59415 -0.58710 -0.55430 -0.53297 -0.52457 -0.51400 -0.51251 -0.50086 -0.48803 -0.47724 -0.46634 -0.45050 -0.44196 -0.43553 -0.42687 -0.40867 -0.40468 -0.39945 -0.39232 -0.38957 -0.38458 -0.37982 -0.37289 -0.36972 -0.36538 -0.36362 -0.35887 -0.35092 -0.34828 -0.34329 -0.33493 -0.29042 -0.27621 -0.22628 -0.07316 -0.06657 -0.02394 -0.01049 0.00082 0.01030 0.01283 0.01625 0.01805 0.02226 0.03607 0.03872 0.04147 0.04778 0.04929 0.05617 0.05889 0.06212 0.06806 0.06994 0.07159 0.07495 0.07772 0.08169 0.08316 0.08737 0.09256 0.09676 0.10134 0.10701 0.11001 0.11345 0.11620 0.12238 0.12596 0.13362 0.13757 0.13967 0.14419 0.14930 0.15274 0.15648 0.15967 0.16689 0.16979 0.17109 0.17744 0.18381 0.18898 0.19366 0.19837 0.20024 0.20464 0.20950 0.21520 0.21750 0.22473 0.22621 0.23070 0.23464 0.23885 0.24062 0.24508 0.24850 0.25310 0.25609 0.25742 0.26188 0.26616 0.26755 0.27067 0.27101 0.27231 0.27558 0.27832 0.28232 0.28619 0.28751 0.29136 0.29650 0.29837 0.30556 0.30834 0.31051 0.31471 0.31721 0.31802 0.32823 0.33014 0.33318 0.33691 0.34178 0.34762 0.35409 0.35705 0.35959 0.36369 0.36622 0.37012 0.37938 0.38224 0.38724 0.39476 0.40154 0.40826 0.40925 0.41235 0.41750 0.42949 0.43262 0.43531 0.43857 0.44750 0.45416 0.45692 0.46595 0.47796 0.48720 0.48963 0.49246 0.50341 0.51044 0.51490 0.52189 0.52728 0.53085 0.53582 0.54324 0.54376 0.55209 0.56341 0.57024 0.57159 0.57512 0.58327 0.58480 0.59133 0.59529 0.60759 0.61323 0.63070 0.63369 0.63984 0.64661 0.65360 0.65772 0.66289 0.66750 0.67174 0.67882 0.68539 0.69504 0.70109 0.70769 0.71058 0.72597 0.73054 0.73785 0.74668 0.75586 0.75835 0.76508 0.77610 0.78406 0.78875 0.79720 0.80721 0.81200 0.81481 0.82633 0.83150 0.83954 0.84739 0.85717 0.86141 0.87522 0.87625 0.87994 0.89271 0.89970 0.90613 0.91383 0.92034 0.92322 0.93077 0.94104 0.94485 0.95422 0.95664 0.96667 0.96824 0.97249 0.98516 0.98998 0.99148 0.99548 1.00199 1.00558 1.01225 1.02301 1.02833 1.03177 1.04236 1.04825 1.05272 1.05978 1.06194 1.07006 1.07172 1.07478 1.08645 1.09081 1.09664 1.09970 1.10355 1.10741 1.11230 1.11529 1.12199 1.12579 1.13061 1.13326 1.14064 1.14656 1.15140 1.15779 1.16176 1.16816 1.17351 1.17888 1.18274 1.18670 1.19180 1.20301 1.20839 1.20958 1.21646 1.22359 1.22932 1.23499 1.23770 1.24714 1.25180 1.26105 1.26402 1.26796 1.27492 1.27711 1.28595 1.29408 1.29607 1.31129 1.32295 1.32869 1.33318 1.34230 1.34729 1.35788 1.36578 1.37041 1.37898 1.38117 1.39890 1.39972 1.40903 1.42009 1.42469 1.43178 1.43704 1.44101 1.44845 1.45317 1.46261 1.47563 1.47875 1.48518 1.49660 1.50022 1.51485 1.52276 1.52557 1.54016 1.55229 1.56507 1.57112 1.58286 1.59327 1.60006 1.60892 1.61746 1.62578 1.64428 1.65007 1.68772 1.69546 1.70351 1.71193 1.73705 1.74644 1.75501 1.76374 1.77494 1.78364 1.79259 1.81373 1.81883 1.85080 1.85738 1.86702 1.87341 1.88535 1.89334 1.90123 1.90835 1.92699 1.93431 1.93840 1.95435 1.95504 1.96611 1.97980 1.98301 1.98565 2.00105 2.00280 2.01390 2.03815 2.04112 2.04490 2.05081 2.06419 2.07210 2.07762 2.08524 2.09293 2.09826 2.11363 2.12705 2.13724 2.15081 2.15596 2.17088 2.17558 2.17816 2.19399 2.19783 2.22165 2.22804 2.23378 2.25767 2.26475 2.27559 2.28148 2.29342 2.30794 2.32339 2.35005 2.36204 2.38325 2.39609 2.40686 2.43303 2.44242 2.45309 2.47924 2.49327 2.50385 2.52706 2.53567 2.54162 2.55443 2.57433 2.60884 2.61738 2.63236 2.68234 2.71265 2.76565 2.80669 2.82756 2.84157 2.87401 2.88787 2.92022 2.93302 2.93932 2.95136 2.96234 2.96626 2.97362 2.99933 3.00380 3.05358 3.06129 3.08362 3.11727 3.13583 3.14819 3.15831 3.17153 3.18553 3.19918 3.22076 3.22873 3.24513 3.26403 3.28095 3.28827 3.30752 3.31731 3.33523 3.34877 3.36592 3.37650 3.38141 3.39509 3.41043 3.42551 3.42963 3.44791 3.45118 3.45418 3.46206 3.47048 3.48407 3.49293 3.50156 3.50537 3.50733 3.52555 3.52895 3.53453 3.55133 3.55749 3.57122 3.57833 3.58732 3.60089 3.61030 3.61463 3.62492 3.64411 3.65561 3.67363 3.67841 3.68165 3.70190 3.71733 3.72593 3.73401 3.74273 3.78015 3.79278 3.80143 3.80750 3.81135 3.84602 3.86421 3.90284 3.91234 3.92601 3.95960 3.99231 4.01809 4.05334 4.07410 4.09161 4.11917 4.13365 4.16993 4.18105 4.19144 4.22697 4.25088 4.29558 4.32685 4.34606 4.35910 4.36761 4.37846 4.39643 4.41110 4.43479 4.44111 4.46123 4.46348 4.48638 4.49082 4.51054 4.51961 4.53151 4.54391 4.54932 4.56799 4.58064 4.61183 4.61732 4.64154 4.65694 4.67494 4.69311 4.70621 4.71303 4.72442 4.73815 4.75086 4.77847 4.77976 4.80549 4.81200 4.82155 4.83908 4.84264 4.86068 4.88708 4.90638 4.91898 4.93048 4.93599 4.95073 4.95889 4.96742 4.97189 4.97766 4.98980 4.99814 4.99995 5.00283 5.00823 5.01558 5.02105 5.02880 5.04090 5.05379 5.06283 5.07921 5.09019 5.09497 5.11084 5.12797 5.14698 5.15946 5.16948 5.18115 5.20081 5.20875 5.22744 5.22964 5.25470 5.26352 5.28274 5.28656 5.29944 5.31424 5.32380 5.36318 5.37273 5.37832 5.39273 5.40197 5.41406 5.42294 5.44611 5.45665 5.46878 5.48642 5.52155 5.53557 5.55450 5.59029 5.62621 5.64635 5.65809 5.66798 5.69580 5.72817 5.75113 5.77391 5.78571 5.79355 5.79680 5.81375 5.82162 5.82707 5.84978 5.85531 5.86549 5.88159 5.91122 5.92276 5.94971 5.95060 5.99090 6.01539 6.60852 6.62469 6.64271 6.65568 6.97628 6.99232 7.20829 7.21377 7.24688 7.27390 7.30505 7.32613 7.35917 7.40323 7.49771 7.52927 7.60892 7.68082 7.71223 7.76890 7.80802 7.94615 7.95764 7.99001 8.04080 8.04816 8.10546 8.14150 8.24266 8.25621 8.37083 8.44625 8.53987 9.09031 9.14108 10.61711 10.64059 10.78861 11.28452 11.34477 14.29137 14.29249 14.29995 14.30530 14.31366 14.31995 14.32685 14.33307 14.34090 14.34908 14.35495 14.36492 14.39080 14.39621 14.40842 14.41564 14.42137 14.43629 14.46337 14.47979 14.49674 14.50715 14.55716 14.57303 14.63583 14.66096 14.72973 14.75361 14.81929 14.82691 17.46471 17.48573 17.55274 17.55752 17.70604 17.73330 17.84807 17.86673 17.90637 17.91865 18.05513 18.09643 24.14346 24.30965 24.36903 24.38021 24.49899 36.04205 50.00106 50.01626 50.03950 50.05180 50.10081 50.11855 189.28687 189.35253 190.07862 190.11751 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 -0.193857 -0.198665 0.918733 0.848528 -0.503665 -0.487274 -0.473747 -0.494736 -0.474988 -0.446473 -0.496588 0.571550 -0.545189 -0.485471 -0.223422 -0.165938 0.212404 0.209189 0.196319 0.194825 0.216355 0.153730 0.151558 0.158109 0.169725 0.140883 0.148624 0.462736 0.436746 -0.00000 4.4877 7.9666 -3.0324 9.6334 -143.6030 -131.0352 -122.4403 15.9921 0.0565 -2.4138 -11.2435 1.3243 9.9192 15.9921 0.0565 -2.4138 65.3983 80.6819 -0.4136 -14.0829 -5.3289 -18.9177 4.4360 6.2677 -4.2356 3.4266 -3274.8614 -2941.0591 -776.1261 104.9838 27.6277 142.2280 5.2841 -5.6934 -10.2667 -966.3768 -622.6159 -582.4491 -14.3285 -1.9007 24.2798 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-22T00:00:00.000 0 Single Point Thiosultap-sodium CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2297.6289235 RMSD=3.073e-09 Dipole=-3.0786325,-1.9009842,-1.1282347 Quadrupole=3.9551583,-11.259486,7.3043277,10.2808858,0.7120608,1.764836 PG=C01 [X(C5H13N1O6S4)] 0 -1.6221341611 2.1200764338 -0.5291896546 0 0.7179783771 -2.014306037 -1.2948674156 0 0.4006606866 2.403657913 0.0340045385 0 2.0042510571 -1.4913012363 0.3229086484 0 0.562676606 1.8669131844 1.5433611587 0 3.0220088577 -0.4688323238 -0.3791980642 0 1.26277202 1.5692303765 -0.8208244143 0 0.6121213484 3.8383788481 0.1062698764 0 1.2438409489 -0.7697449241 1.3581560207 0 2.8149418289 -2.6227420953 0.7358042103 0 -2.8464809951 -0.7856716949 0.5809124623 0 -1.5259326736 -0.6584096393 -0.0381705926 0 -1.5317304298 0.3927752907 -1.1536711508 0 -0.9606731502 -2.0147997936 -0.5208329243 0 -3.8494203657 -1.511071533 -0.1993470264 0 -2.7940590845 -1.26008468 1.9631267129 0 -0.8679035597 -0.3162128189 0.7536079287 0 -0.6584752472 0.3319535707 -1.8012588138 0 -2.4153833693 0.3127927738 -1.7909116028 0 -0.9684582844 -2.7450614971 0.2870478767 0 -1.5489102372 -2.4252810821 -1.3476601414 0 -4.8370546793 -1.3173084974 0.2266200134 0 -3.6946602798 -2.6016288022 -0.2033143214 0 -3.8651558004 -1.1654945964 -1.2348027342 0 -2.107880838 -0.6397338593 2.5444049331 0 -2.476414233 -2.311602491 2.0559232677 0 -3.7886213428 -1.1732419129 2.4080174276 0 0.8245330805 0.9103718041 1.5612749301 0 2.5554878714 0.3765933596 -0.6037062586