Gaussian 16 GINC-HAMILTON35 ALCAMI Optimization Ethiofencarb CONF16 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 60 60 428 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C11H15NO2S)] C1[X(C11H15NO2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 210.18819999999994 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3255,2.051,-.3183;.7686,-1.1405,-.9969;1.7616,-1.0072,1.0355;2.9497,-.7752,-.884;-1.3459,-.1618,-.5355;-.9366,1.1017,-1.2257;-.4787,-1.2442,-.4152;-2.6188,-.2921,.014;-.854,-2.4188,.2121;-3.0104,-1.4592,.6552;-.542,2.3866,1.2389;-2.1287,-2.5257,.7503;-1.7265,3.3209,1.1001;1.835,-.9587,-.1755;4.2079,-.4803,-.2397;-.4909,.9005,-2.2012;-1.8099,1.729,-1.4028;-3.3114,.5369,-.0668;-.1609,-3.2486,.2689;-.8364,1.4395,1.6946;.2155,2.8233,1.8919;-4.0052,-1.5363,1.0734;-2.4274,-3.4415,1.2426;-2.181,3.4969,2.0767;-1.4247,4.2848,.691;-2.4999,2.9068,.4529;2.8754,-.6418,-1.8802;4.2224,.5169,.2028;4.995,-.5335,-.9859;4.4326,-1.2091,.5362; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488752/Gau-870661.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488752/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Ethiofencarb CONF16 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 -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 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 13 15 15 15 6 11 7 14 14 14 15 27 6 7 8 16 17 9 10 18 12 19 12 22 13 20 21 23 24 25 26 28 29 30 1.8213 1.8138 1.3802 1.3582 1.2142 1.3335 1.4441 1.0079 1.4968 1.3921 1.3925 1.0912 1.0898 1.3835 1.388 1.0833 1.3878 1.0826 1.387 1.0818 1.515 1.0916 1.0913 1.0818 1.0915 1.0897 1.0902 1.0911 1.0859 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 6 7 14 14 15 6 6 7 1 1 1 5 5 16 2 2 5 5 5 10 7 7 12 8 8 12 1 1 1 13 13 20 9 9 10 11 11 11 24 24 25 2 2 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 14 15 27 27 7 8 8 5 16 17 16 17 17 5 9 9 10 18 18 12 19 19 12 22 22 13 20 21 20 21 21 10 23 23 24 25 26 25 26 26 3 4 4 28 29 30 29 30 30 101.1132 117.6913 121.2907 118.8037 118.5685 121.7209 120.7247 117.5543 113.5642 104.9748 109.645 111.6103 109.9832 106.7494 117.9142 120.0014 122.0256 121.2569 118.9096 119.8333 119.363 120.0586 120.5737 119.9213 119.8631 120.2143 114.1658 109.0781 104.8224 111.2544 110.533 106.5336 119.875 119.683 120.442 110.0578 111.3027 112.0141 107.9804 107.2776 108.0355 123.3916 110.6935 125.8701 112.2827 108.3534 111.1834 108.2904 108.6855 107.9114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 11 11 11 6 6 6 14 14 7 7 15 15 27 27 14 14 14 27 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 18 18 7 7 19 19 8 8 22 22 1 1 1 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 11 11 11 7 7 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 16 17 13 20 21 5 9 3 4 2 3 2 3 28 29 30 28 29 30 1 16 17 1 16 17 2 9 2 9 10 18 10 18 12 19 12 19 12 22 12 22 10 23 10 23 9 23 9 23 24 25 26 24 25 26 24 25 26 -60.1615 177.6585 63.3131 -67.3417 57.8004 171.5665 106.3043 -76.4255 7.0525 -175.2562 176.254 -6.1248 9.6463 -172.7325 -69.6078 170.8356 52.4061 97.0305 -22.5261 -140.9556 -68.9836 49.44 167.7267 110.918 -130.6584 -12.3717 -2.2679 -179.4794 177.8276 0.6161 179.9331 0.0833 -0.1614 179.9888 -177.6888 1.5253 -0.5341 178.68 -0.3657 -179.952 179.4827 -0.1036 -0.015 -179.9549 -179.2249 0.8352 0.4548 -179.6057 -179.9603 -0.0208 -178.5169 -58.8408 62.2303 57.5014 177.1775 -61.7514 -60.6463 59.0298 -179.8991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 443 A 428 A 674 443 1145.5646663742 30 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= 428 RedAO= T EigKep= 1.75D-06 NBF= 428 NBsUse= 427 1.00D-06 EigRej= 9.36D-07 NBFU= 427 Berny optimization. local minimum Step number 18 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00256 0.00501 0.00672 0.00770 0.01011 0.01351 0.01698 0.02204 0.02232 0.02249 0.02254 0.02259 0.02272 0.02290 0.02482 0.02560 0.04389 0.04849 0.05513 0.05653 0.05803 0.06519 0.06979 0.07432 0.07712 0.07928 0.11828 0.11899 0.14109 0.14314 0.15439 0.15902 0.15969 0.15999 0.16000 0.16002 0.16006 0.16042 0.16128 0.16169 0.16492 0.20899 0.22000 0.22251 0.22376 0.22979 0.23675 0.24522 0.25033 0.25247 0.25757 0.26102 0.28813 0.30894 0.31535 0.33854 0.34548 0.34658 0.34678 0.34702 0.34746 0.34858 0.34883 0.34932 0.35191 0.35427 0.35628 0.35729 0.35778 0.35856 0.38580 0.42733 0.43163 0.44782 0.46324 0.47404 0.47799 0.48364 0.49691 0.51382 0.51927 0.60600 0.96949 -5.71354067e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A50 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 D55 D56 D57 D58 D59 3.49996 3.47412 2.64865 2.60404 2.31339 2.52968 2.75509 1.90796 2.83740 2.64173 2.64534 2.06163 2.05903 2.62262 2.63456 2.04897 2.63476 2.04697 2.63548 2.04825 2.87935 2.06462 2.06486 2.04786 2.06940 2.06552 2.06415 2.06531 2.05664 2.06176 1.76551 2.05494 2.11527 2.06187 2.09005 2.12334 2.11239 2.04741 1.98769 1.81401 1.90074 1.94173 1.92537 1.88915 2.05668 2.08838 2.13680 2.11562 2.07291 2.09465 2.08054 2.08276 2.11989 2.09533 2.09113 2.09673 2.00179 1.88419 1.81774 1.94157 1.93699 1.87349 2.09060 2.09035 2.10223 1.91494 1.94067 1.94698 1.88919 1.87916 1.89092 2.15530 1.93134 2.19626 1.94308 1.88927 1.92917 1.90269 1.89981 1.89918 -1.00016 -3.11586 1.15662 -1.16915 1.00601 2.99363 1.87349 -1.32220 0.12050 -3.04526 3.08465 -0.08180 0.13479 -3.03166 -1.11019 3.08199 1.00356 1.83662 -0.25439 -2.33282 -1.28021 0.76279 2.85962 1.85022 -2.38998 -0.29314 -0.05411 -3.14000 3.09825 0.01236 -3.13463 0.00866 -0.00374 3.13955 -3.09886 0.04536 -0.01395 3.13027 -0.00301 3.14068 3.13686 -0.00263 0.00664 -3.13731 -3.13763 0.00159 0.00158 -3.13763 3.14107 0.00186 -3.12237 -1.03303 1.07998 1.01623 3.10557 -1.06461 -1.06852 1.02083 3.13383 -0.00004 -0.00000 0.00001 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00006 0.00007 0.00006 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00004 -0.00004 -0.00014 -0.00011 0.00020 0.00024 0.00053 0.00056 -0.00062 -0.00058 -0.00044 -0.00043 -0.00044 0.00072 0.00074 0.00073 -0.00005 -0.00008 -0.00003 -0.00003 -0.00007 -0.00001 0.00006 0.00004 0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00008 -0.00008 -0.00009 -0.00010 -0.00009 -0.00010 -0.00009 -0.00008 -0.00009 -0.00012 -0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00007 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00000 0.00002 0.00006 0.00003 -0.00005 -0.00004 -0.00002 0.00005 -0.00005 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00005 0.00007 0.00000 0.00001 -0.00005 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00004 -0.00006 -0.00007 -0.00006 -0.00063 -0.00068 0.00072 0.00064 0.00031 0.00023 0.00026 0.00018 -0.00073 -0.00075 -0.00075 -0.00068 -0.00071 -0.00070 -0.00022 -0.00016 -0.00025 -0.00021 -0.00015 -0.00023 -0.00006 -0.00001 -0.00008 -0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00007 0.00006 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 0.00011 -0.00000 -0.00005 -0.00003 -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 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00005 0.00005 0.00010 0.00001 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00000 0.00008 -0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00004 -0.00004 0.00008 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00011 -0.00010 -0.00011 -0.00077 -0.00080 0.00092 0.00088 0.00084 0.00080 -0.00036 -0.00040 -0.00117 -0.00118 -0.00119 0.00004 0.00004 0.00003 -0.00027 -0.00025 -0.00028 -0.00024 -0.00021 -0.00024 -0.00000 0.00003 -0.00003 -0.00000 -0.00003 -0.00003 -0.00000 0.00000 0.00003 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00012 -0.00014 -0.00014 -0.00014 -0.00010 -0.00009 -0.00009 3.49992 3.47408 2.64864 2.60415 2.31339 2.52963 2.75507 1.90796 2.83742 2.64173 2.64534 2.06164 2.05903 2.62263 2.63456 2.04897 2.63476 2.04698 2.63549 2.04825 2.87937 2.06463 2.06487 2.04786 2.06940 2.06552 2.06416 2.06532 2.05665 2.06176 1.76551 2.05486 2.11532 2.06191 2.09015 2.12335 2.11237 2.04742 1.98770 1.81404 1.90074 1.94170 1.92535 1.88915 2.05675 2.08832 2.13678 2.11563 2.07291 2.09465 2.08055 2.08273 2.11990 2.09533 2.09112 2.09674 2.00182 1.88420 1.81776 1.94155 1.93697 1.87347 2.09059 2.09035 2.10224 1.91492 1.94067 1.94698 1.88920 1.87917 1.89092 2.15526 1.93130 2.19634 1.94308 1.88928 1.92915 1.90269 1.89981 1.89919 -1.00017 -3.11588 1.15660 -1.16926 1.00591 2.99352 1.87273 -1.32300 0.12141 -3.04438 3.08548 -0.08100 0.13443 -3.03206 -1.11136 3.08081 1.00237 1.83666 -0.25435 -2.33280 -1.28048 0.76254 2.85934 1.84998 -2.39019 -0.29338 -0.05412 -3.13997 3.09822 0.01236 -3.13467 0.00863 -0.00374 3.13956 -3.09883 0.04540 -0.01394 3.13028 -0.00301 3.14068 3.13686 -0.00264 0.00664 -3.13732 -3.13764 0.00158 0.00158 -3.13763 3.14107 0.00186 -3.12249 -1.03315 1.07986 1.01609 3.10543 -1.06475 -1.06861 1.02073 3.13374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.001338 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.857007e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 13 15 15 15 6 11 7 14 14 14 15 27 6 7 8 16 17 9 10 18 12 19 12 22 13 20 21 23 24 25 26 28 29 30 1.8521 1.8384 1.4016 1.378 1.2242 1.3386 1.4579 1.0096 1.5015 1.3979 1.3999 1.091 1.0896 1.3878 1.3941 1.0843 1.3943 1.0832 1.3946 1.0839 1.5237 1.0926 1.0927 1.0837 1.0951 1.093 1.0923 1.0929 1.0883 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 6 7 14 14 15 6 6 7 1 1 1 5 5 16 2 2 5 5 5 10 7 7 12 8 8 12 1 1 1 13 13 20 9 9 10 11 11 11 24 24 25 2 2 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 14 15 27 27 7 8 8 5 16 17 16 17 17 5 9 9 10 18 18 12 19 19 12 22 22 13 20 21 20 21 21 10 23 23 24 25 26 25 26 26 3 4 4 28 29 30 29 30 30 101.1562 117.7397 121.196 118.1362 119.7513 121.6582 121.0309 117.308 113.8861 103.9353 108.9043 111.2528 110.3154 108.2403 117.8389 119.6554 122.4294 121.2163 118.7692 120.0144 119.2059 119.3333 121.4606 120.0534 119.8128 120.1337 114.6942 107.956 104.1487 111.2438 110.9816 107.343 119.7826 119.7684 120.4488 109.718 111.1923 111.5536 108.2426 107.6681 108.3417 123.4897 110.6579 125.8364 111.3303 108.247 110.5336 109.0163 108.8511 108.8149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 11 11 11 6 6 6 14 14 7 7 15 15 27 27 14 14 14 27 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 18 18 7 7 19 19 8 8 22 22 1 1 1 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 11 11 11 7 7 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 16 17 13 20 21 5 9 3 4 2 3 2 3 28 29 30 28 29 30 1 16 17 1 16 17 2 9 2 9 10 18 10 18 12 19 12 19 12 22 12 22 10 23 10 23 9 23 9 23 24 25 26 24 25 26 24 25 -57.3047 -178.5258 66.2694 -66.9875 57.6403 171.5221 107.3432 -75.7565 6.9039 -174.4803 176.7372 -4.6868 7.7228 -173.7012 -63.6092 176.585 57.4996 105.2303 -14.5755 -133.6609 -73.3504 43.7045 163.8442 106.0097 -136.9355 -16.7958 -3.1005 -179.909 177.5166 0.7081 -179.6013 0.4961 -0.2144 179.8831 -177.5516 2.5988 -0.7992 179.3513 -0.1723 179.9477 179.7291 -0.1509 0.3805 -179.7549 -179.7732 0.0914 0.0904 -179.7732 179.97 0.1064 -178.8988 -59.1882 61.878 58.2257 177.9363 -60.9975 -61.2215 58.4891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0300461995 PCM SMD-Coulomb. 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1.776338 1.772207 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3545,-2.1045,.3311;1.3029,.8422,.8354;1.905,.4027,-1.3334;3.2308,-.2086,.421;-1.0791,.5875,.7371;-.9799,-.7449,1.4222;.0578,1.3394,.4269;-2.3209,1.12,.3712;-.0154,2.5733,-.2043;-2.417,2.353,-.2725;-1.583,-2.0573,-1.0358;-1.2637,3.0823,-.5604;-2.9945,-2.4706,-.6376;2.1393,.3324,-.1339;4.2381,-.879,-.3922;-.2616,-.7151,2.2428;-1.9488,-1.035,1.8275;-3.2183,.5556,.5987;.8974,3.1183,-.4115;-1.5709,-1.0526,-1.4649;-1.1734,-2.7372,-1.7867;-3.3903,2.7435,-.5464;-1.3311,4.043,-1.0572;-3.6515,-2.4319,-1.5128;-3.0111,-3.4894,-.242;-3.4102,-1.8013,.1189;3.2619,-.2921,1.4268;3.8273,-1.7642,-.8841;5.0553,-1.1825,.2594;4.6281,-.2017,-1.1535; 0.6349097 0.4636619 0.3098816 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. 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= 428 RedAO= T EigKep= 1.83D-06 NBF= 428 NBsUse= 427 1.00D-06 EigRej= 9.75D-07 NBFU= 427 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= 442 441 442 442 442 MxSgAt= 30 MxSgA2= 30. 1 -1.73125730e-01 -1.38269159e-01 1.11619353e+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 30 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010477986 0.004672088 -0.002818894 0.001665602 -0.001186376 -0.013636380 0.000038924 -0.000045647 0.017106636 0.003373749 0.000001874 -0.004660912 -0.001067162 0.001436486 -0.002523070 -0.005013323 -0.000957636 -0.005905290 -0.008865950 -0.001748881 0.003709289 -0.003914846 0.003619294 0.000353864 0.002306504 -0.004789733 -0.000350992 -0.004645375 0.000198008 0.001460485 -0.000806435 0.000340439 0.006427686 -0.001051448 -0.004222163 0.002763403 -0.004071834 0.002110313 0.000555710 0.005256468 -0.000862226 -0.005676148 0.007839967 0.001399336 0.001966206 0.001680632 -0.001103851 0.000371347 -0.000266930 0.000446191 0.000436820 -0.000328828 0.000898900 -0.000133032 0.001710370 0.000719640 -0.000266346 -0.000448843 -0.001537875 -0.000623767 0.001438275 0.000578813 0.000072266 -0.001390831 -0.000064918 0.000661458 -0.000422896 -0.001246731 0.000607343 -0.000866234 0.000228280 0.002348983 0.000893528 0.001992797 -0.000915771 -0.000889016 -0.000994811 -0.000889291 -0.002061969 -0.000169618 -0.001447326 -0.001093172 0.001714954 0.001154587 0.001514135 0.000065795 -0.001738073 -0.000991048 -0.001492742 0.001589209 0.017106636 0.003615164 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1031.86842929435 -1031.86843022928 -0.000000934927 -1031.86843023566 -0.000000006382 -1031.86843023814 -0.000000002478 -1031.86843023862 -0.000000000482 -1031.86843023867 -0.000000000045 -1031.86843023866 0.000000000004 -1031.86843024 7 1.028544935542e+03 -4.692518479693e+03 1.498310334974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415176529 LenY= 1414979837 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) PT43276.300S 2024-09-17T02:30:28.000 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 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.299577 -0.088041 -0.395407 -0.302328 1.319765 -0.977705 -0.883709 -0.004787 -0.003558 -0.433966 -0.374552 -0.076100 -0.663265 0.032439 -0.308463 0.240174 0.219574 0.159762 0.166808 0.218297 0.202670 0.164088 0.167938 0.157756 0.162479 0.152203 0.326743 0.178352 0.170279 0.172976 -0.00000 -88.83573 -19.17839 -19.11267 -14.34714 -10.33379 -10.24166 -10.19933 -10.19825 -10.19325 -10.19032 -10.18116 -10.18010 -10.17962 -10.17743 -10.15577 -7.92178 -5.88570 -5.88211 -5.87549 -1.12281 -1.03464 -0.94031 -0.86969 -0.81118 -0.77286 -0.76267 -0.72514 -0.70950 -0.65870 -0.63715 -0.61152 -0.59241 -0.57761 -0.55684 -0.50873 -0.50086 -0.49165 -0.46942 -0.45979 -0.45644 -0.44610 -0.43446 -0.43130 -0.42309 -0.41327 -0.39923 -0.39604 -0.39138 -0.37749 -0.37063 -0.36221 -0.35532 -0.33981 -0.32472 -0.30657 -0.30547 -0.27396 -0.26107 -0.25377 -0.22538 -0.02676 -0.02070 0.00507 0.01174 0.01389 0.02075 0.02631 0.03179 0.03611 0.03987 0.04068 0.04812 0.05319 0.05683 0.06236 0.06832 0.07018 0.07539 0.08034 0.08268 0.08996 0.09187 0.09762 0.10224 0.10923 0.11110 0.11355 0.12052 0.12221 0.12662 0.12737 0.13232 0.13291 0.14270 0.14943 0.15256 0.16160 0.16277 0.16643 0.16787 0.17454 0.17951 0.18134 0.18424 0.18909 0.19545 0.19771 0.20081 0.20207 0.20602 0.20896 0.21297 0.21328 0.21935 0.22926 0.22955 0.23251 0.23360 0.23592 0.24114 0.24668 0.25090 0.25373 0.25930 0.26428 0.26884 0.27113 0.27868 0.28138 0.28338 0.28861 0.29208 0.29982 0.30250 0.30686 0.31566 0.31764 0.32737 0.33906 0.34242 0.34726 0.35282 0.35684 0.36217 0.36878 0.37436 0.38114 0.39066 0.39412 0.40679 0.41898 0.43018 0.44229 0.44538 0.45775 0.46778 0.47952 0.48456 0.49547 0.50057 0.50567 0.52534 0.53638 0.54078 0.55681 0.56485 0.56762 0.57548 0.57830 0.58401 0.59888 0.60442 0.61226 0.61871 0.62104 0.63854 0.64855 0.65155 0.66283 0.66705 0.66819 0.67835 0.68351 0.69103 0.69345 0.70289 0.70757 0.71022 0.71667 0.72869 0.73259 0.74494 0.75442 0.76389 0.77665 0.77874 0.80008 0.80191 0.81881 0.82631 0.82860 0.83286 0.84480 0.85744 0.86408 0.87358 0.87480 0.88826 0.89387 0.91311 0.91946 0.92924 0.94377 0.95106 0.98331 0.99059 0.99950 1.01282 1.02597 1.03767 1.05403 1.05775 1.07139 1.07498 1.09003 1.09949 1.10645 1.11444 1.13445 1.15103 1.16150 1.16864 1.18934 1.21247 1.23889 1.24132 1.26732 1.29215 1.30082 1.32794 1.34105 1.37537 1.40431 1.42047 1.42777 1.45047 1.46199 1.47356 1.48088 1.48464 1.50148 1.52149 1.52953 1.53760 1.55824 1.56484 1.56976 1.57575 1.57766 1.58675 1.59271 1.60649 1.61708 1.63703 1.64436 1.65152 1.65563 1.66552 1.69066 1.69479 1.70947 1.71386 1.72985 1.74253 1.75052 1.75508 1.76895 1.77942 1.79292 1.79858 1.80299 1.81039 1.83045 1.83671 1.85762 1.88254 1.89342 1.90083 1.90788 1.92344 1.92784 1.93754 1.94252 1.95549 1.97522 2.00310 2.02115 2.03645 2.04530 2.05506 2.06010 2.06597 2.07252 2.08967 2.10647 2.12724 2.13120 2.14880 2.18218 2.22788 2.23791 2.25537 2.29823 2.31735 2.32448 2.33429 2.35365 2.36119 2.39401 2.41246 2.42981 2.47324 2.48116 2.49562 2.51729 2.52391 2.54349 2.55141 2.55471 2.57441 2.58880 2.59391 2.60345 2.61849 2.61921 2.63986 2.66878 2.68153 2.68866 2.69468 2.70773 2.71766 2.73130 2.74827 2.75745 2.76497 2.77426 2.78532 2.79696 2.81157 2.82500 2.85217 2.85336 2.86227 2.86991 2.89846 2.90279 2.91342 2.91670 2.97094 2.97728 2.99141 3.03652 3.06653 3.07759 3.11400 3.12829 3.16465 3.18050 3.22839 3.27624 3.30368 3.32642 3.36031 3.36974 3.38869 3.39158 3.42469 3.53937 3.57050 3.59916 3.62873 3.68546 3.73892 3.76383 3.78523 3.79643 3.81867 3.82792 3.84117 3.87242 3.95489 4.03558 4.05696 4.09340 4.17482 4.17590 4.20459 4.30811 4.82279 4.84055 4.90096 5.08177 5.14374 5.22872 5.43802 5.73880 5.90528 8.00755 17.40258 17.50581 17.50679 23.58392 23.84458 23.85375 23.88959 23.93080 23.94020 23.97133 23.98839 24.06758 24.08958 24.18762 35.60926 49.94600 50.01711 189.19071 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 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.240193 -0.094872 -0.402708 -0.310357 1.175089 -0.911999 -0.814949 0.012555 0.026752 -0.443971 -0.354140 -0.078108 -0.656797 0.030945 -0.302694 0.231880 0.222558 0.163114 0.169888 0.220089 0.200948 0.166348 0.170566 0.158860 0.162275 0.154541 0.333026 0.182573 0.172843 0.175554 -0.00000 -1.68502121e-01 -6.62673321e-02 1.12262235e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4283 -0.1684 2.8534 2.8903 -71.8746 -95.7108 -99.9244 -4.3491 8.8364 -0.2748 17.2953 -6.5409 -10.7545 -4.3491 8.8364 -0.2748 78.1744 32.1530 16.4615 3.3317 -20.1405 16.9767 4.0345 -13.6392 -27.2112 0.8949 -2256.7914 -1886.6083 -459.5092 -113.4205 55.6764 -8.6981 -17.8763 36.3216 4.0269 -732.3270 -514.5073 -403.0278 -17.1806 29.0011 1.5665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1031.8684302 5.62E-9 1.216E-5 10.5019042,-5.1421979,-5.3597063,-2.3446968,-9.2504386,2.5142556 C01 [X(C11H15N1O2S1)] -0.3066954 0.1735274 -1.0811528 -0.000032420 -0.000023629 -0.000016388 0.000014116 -0.000027982 -0.000008981 -0.000002510 0.000000597 0.000030176 -0.000004452 0.000022407 0.000002228 -0.000007216 -0.000024092 0.000008754 0.000045244 0.000044171 0.000021449 -0.000013210 0.000021814 0.000008484 0.000005169 -0.000003557 -0.000001334 -0.000002559 -0.000008974 0.000004187 0.000004554 -0.000002765 0.000001719 0.000009964 -0.000001455 -0.000003037 0.000006555 0.000000916 0.000000138 -0.000017279 0.000008128 -0.000002442 0.000013442 0.000012234 -0.000030767 0.000009316 -0.000002610 0.000007303 -0.000005884 -0.000010840 -0.000004253 -0.000008011 -0.000008587 -0.000007354 -0.000000071 -0.000004564 -0.000000535 0.000007037 0.000003061 0.000002808 -0.000004338 0.000001146 -0.000002694 -0.000007186 0.000003824 -0.000002054 0.000002873 -0.000003247 0.000000222 0.000005863 -0.000001224 0.000002517 0.000001260 -0.000004634 -0.000003460 -0.000004582 -0.000003135 -0.000005748 -0.000001539 -0.000003512 -0.000002764 -0.000006991 -0.000000060 0.000000909 -0.000002501 0.000005301 -0.000001845 -0.000002460 0.000004242 0.000000385 -0.000002183 0.000007025 0.000002379 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3154,2.1434,-.2678;.7935,-1.1571,-1.0178;1.833,-1.049,1.0235;3.0011,-.8251,-.9245;-1.3211,-.1337,-.5385;-.8883,1.1229,-1.2372;-.4679,-1.2338,-.4117;-2.5978,-.2427,.0252;-.8519,-2.4034,.229;-3.0008,-1.4046,.682;-.6331,2.438,1.2793;-2.1281,-2.4877,.7841;-1.8683,3.3142,1.1116;1.8904,-1.0011,-.1984;4.2868,-.5667,-.2874;-.3562,.8976,-2.1626;-1.7543,1.7368,-1.4826;-3.2783,.5973,-.0576;-.1536,-3.2293,.2893;-.8921,1.4661,1.7058;.0904,2.9062,1.9511;-3.9944,-1.464,1.1109;-2.436,-3.3952,1.29;-2.358,3.452,2.0813;-1.6037,4.2993,.7188;-2.5948,2.8583,.4352;2.9038,-.7071,-1.9225;4.2763,.3792,.2599;5.0482,-.5189,-1.0635;4.5396,-1.3715,.4045; Gaussian 16 GINC-HAMILTON35 ALCAMI Optimization Ethiofencarb CONF16 water EM64L-G16RevC.01 84 C1[X(C11H15NO2S)] 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3154,2.1434,-.2678;.7935,-1.1571,-1.0178;1.833,-1.049,1.0235;3.0011,-.8251,-.9245;-1.3211,-.1337,-.5385;-.8883,1.1229,-1.2372;-.4679,-1.2338,-.4117;-2.5978,-.2427,.0252;-.8519,-2.4034,.229;-3.0008,-1.4046,.682;-.6331,2.438,1.2793;-2.1281,-2.4877,.7841;-1.8683,3.3142,1.1116;1.8904,-1.0011,-.1984;4.2868,-.5667,-.2874;-.3562,.8976,-2.1626;-1.7543,1.7368,-1.4826;-3.2783,.5973,-.0576;-.1536,-3.2293,.2893;-.8921,1.4661,1.7058;.0904,2.9062,1.9511;-3.9944,-1.464,1.1109;-2.436,-3.3952,1.29;-2.358,3.452,2.0813;-1.6037,4.2992,.7188;-2.5948,2.8583,.4352;2.9038,-.7071,-1.9225;4.2763,.3792,.2599;5.0482,-.5189,-1.0635;4.5396,-1.3715,.4045; Optimization Ethiofencarb CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 13 15 15 15 6 11 7 14 14 14 15 27 6 7 8 16 17 9 10 18 12 19 12 22 13 20 21 23 24 25 26 28 29 30 1.8521 1.8384 1.4016 1.378 1.2242 1.3386 1.4579 1.0096 1.5015 1.3979 1.3999 1.091 1.0896 1.3878 1.3941 1.0843 1.3943 1.0832 1.3946 1.0839 1.5237 1.0926 1.0927 1.0837 1.0951 1.093 1.0923 1.0929 1.0883 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A50 6 7 14 14 15 6 6 7 1 1 1 5 5 16 2 2 5 5 5 10 7 7 12 8 8 12 1 1 1 13 13 20 9 9 10 11 11 11 24 24 25 2 2 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 14 15 27 27 7 8 8 5 16 17 16 17 17 5 9 9 10 18 18 12 19 19 12 22 22 13 20 21 20 21 21 10 23 23 24 25 26 25 26 26 3 4 4 28 29 30 29 30 30 101.1562 117.7397 121.196 118.1362 119.7513 121.6582 121.0309 117.308 113.8861 103.9353 108.9043 111.2528 110.3154 108.2403 117.8389 119.6554 122.4294 121.2163 118.7692 120.0144 119.2059 119.3333 121.4606 120.0534 119.8128 120.1337 114.6942 107.956 104.1487 111.2438 110.9816 107.343 119.7826 119.7684 120.4488 109.718 111.1923 111.5536 108.2426 107.6681 108.3417 123.4897 110.6579 125.8364 111.3303 108.247 110.5336 109.0163 108.8511 108.8149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D55 D56 D57 D58 D59 11 11 11 6 6 6 14 14 7 7 15 15 27 27 14 14 14 27 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 18 18 7 7 19 19 8 8 22 22 1 1 1 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 11 11 11 7 7 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 16 17 13 20 21 5 9 3 4 2 3 2 3 28 29 30 28 29 30 1 16 17 1 16 17 2 9 2 9 10 18 10 18 12 19 12 19 12 22 12 22 10 23 10 23 9 23 9 23 24 25 26 24 25 26 24 25 26 -57.3047 -178.5258 66.2694 -66.9875 57.6403 171.5221 107.3432 -75.7565 6.9039 -174.4803 176.7372 -4.6868 7.7228 -173.7012 -63.6092 176.585 57.4996 105.2303 -14.5755 -133.6609 -73.3504 43.7045 163.8442 106.0097 -136.9355 -16.7958 -3.1005 -179.909 177.5166 0.7081 -179.6013 0.4961 -0.2144 179.8831 -177.5516 2.5988 -0.7992 179.3513 -0.1723 179.9477 179.7291 -0.1509 0.3805 -179.7549 -179.7732 0.0914 0.0904 -179.7732 179.97 0.1064 -178.8988 -59.1882 61.878 58.2257 177.9363 -60.9975 -61.2215 58.4891 179.5553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00237 0.00273 0.00507 0.00710 0.00850 0.01376 0.01411 0.01735 0.01770 0.01823 0.02138 0.02305 0.02485 0.02706 0.02838 0.02997 0.04220 0.04274 0.04484 0.04496 0.04763 0.05334 0.05998 0.06036 0.07057 0.08171 0.09030 0.09227 0.10662 0.11233 0.11345 0.11365 0.12047 0.12109 0.12248 0.12637 0.12968 0.14158 0.16349 0.16540 0.16857 0.17134 0.17584 0.18015 0.18868 0.19009 0.19329 0.19739 0.20542 0.21636 0.22737 0.23348 0.24426 0.29551 0.29985 0.30991 0.32408 0.33002 0.33160 0.33167 0.33321 0.33771 0.33852 0.33913 0.34226 0.34397 0.34860 0.35509 0.35756 0.35857 0.35977 0.36514 0.37711 0.40071 0.41453 0.43125 0.45941 0.46377 0.46713 0.48085 0.51237 0.51985 0.76990 Angle between quadratic step and forces= 68.98 degrees. 1 2 0.00059974 0.00000073 0.00000018 0.00000009 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 R29 R30 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 A50 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 D55 D56 D57 D58 D59 3.49996 3.47412 2.64865 2.60404 2.31339 2.52968 2.75509 1.90796 2.83740 2.64173 2.64534 2.06163 2.05903 2.62262 2.63456 2.04897 2.63476 2.04697 2.63548 2.04825 2.87935 2.06462 2.06486 2.04786 2.06940 2.06552 2.06415 2.06531 2.05664 2.06176 1.76551 2.05494 2.11527 2.06187 2.09005 2.12334 2.11239 2.04741 1.98769 1.81401 1.90074 1.94173 1.92537 1.88915 2.05668 2.08838 2.13680 2.11562 2.07291 2.09465 2.08054 2.08276 2.11989 2.09533 2.09113 2.09673 2.00179 1.88419 1.81774 1.94157 1.93699 1.87349 2.09060 2.09035 2.10223 1.91494 1.94067 1.94698 1.88919 1.87916 1.89092 2.15530 1.93134 2.19626 1.94308 1.88927 1.92917 1.90269 1.89981 1.89918 -1.00016 -3.11586 1.15662 -1.16915 1.00601 2.99363 1.87349 -1.32220 0.12050 -3.04526 3.08465 -0.08180 0.13479 -3.03166 -1.11019 3.08199 1.00356 1.83662 -0.25439 -2.33282 -1.28021 0.76279 2.85962 1.85022 -2.38998 -0.29314 -0.05411 -3.14000 3.09825 0.01236 -3.13463 0.00866 -0.00374 3.13955 -3.09886 0.04536 -0.01395 3.13027 -0.00301 3.14068 3.13686 -0.00263 0.00664 -3.13731 -3.13763 0.00159 0.00158 -3.13763 3.14107 0.00186 -3.12237 -1.03303 1.07998 1.01623 3.10557 -1.06461 -1.06852 1.02083 3.13383 -0.00004 -0.00000 0.00001 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00003 0.00006 0.00005 0.00006 -0.00009 -0.00002 -0.00001 0.00009 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00007 -0.00010 0.00008 0.00006 0.00020 0.00001 0.00000 -0.00001 0.00007 0.00011 0.00013 -0.00014 -0.00009 -0.00007 0.00010 -0.00012 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00000 -0.00001 0.00004 0.00004 0.00001 -0.00005 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00001 0.00005 -0.00007 -0.00000 -0.00004 -0.00002 -0.00005 -0.00002 -0.00130 -0.00137 0.00164 0.00153 0.00148 0.00138 -0.00058 -0.00068 -0.00137 -0.00135 -0.00140 0.00071 0.00072 0.00068 -0.00043 -0.00034 -0.00058 -0.00037 -0.00028 -0.00052 0.00000 0.00008 -0.00006 0.00002 -0.00007 -0.00003 -0.00001 0.00003 0.00005 0.00008 -0.00002 0.00001 -0.00000 0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00007 0.00007 0.00008 -0.00031 -0.00003 0.00006 0.00005 0.00006 -0.00009 -0.00002 -0.00001 0.00009 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00007 -0.00010 0.00008 0.00006 0.00020 0.00001 0.00000 -0.00001 0.00007 0.00011 0.00013 -0.00014 -0.00009 -0.00007 0.00010 -0.00012 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00000 -0.00001 0.00004 0.00004 0.00001 -0.00005 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00001 0.00005 -0.00007 -0.00000 -0.00004 -0.00002 -0.00005 -0.00002 -0.00130 -0.00137 0.00164 0.00153 0.00148 0.00138 -0.00058 -0.00068 -0.00137 -0.00135 -0.00140 0.00071 0.00072 0.00068 -0.00043 -0.00034 -0.00058 -0.00037 -0.00028 -0.00052 0.00000 0.00008 -0.00006 0.00002 -0.00007 -0.00003 -0.00001 0.00003 0.00005 0.00008 -0.00002 0.00001 -0.00000 0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00007 0.00007 0.00008 3.49965 3.47409 2.64871 2.60409 2.31345 2.52959 2.75507 1.90795 2.83750 2.64170 2.64533 2.06165 2.05905 2.62263 2.63455 2.04897 2.63474 2.04697 2.63548 2.04825 2.87938 2.06462 2.06485 2.04786 2.06938 2.06551 2.06415 2.06530 2.05664 2.06175 1.76558 2.05484 2.11535 2.06193 2.09026 2.12334 2.11239 2.04741 1.98775 1.81412 1.90087 1.94159 1.92528 1.88908 2.05678 2.08826 2.13681 2.11562 2.07292 2.09464 2.08053 2.08271 2.11994 2.09534 2.09112 2.09673 2.00182 1.88419 1.81776 1.94153 1.93696 1.87350 2.09059 2.09036 2.10224 1.91487 1.94067 1.94696 1.88923 1.87920 1.89093 2.15526 1.93135 2.19629 1.94304 1.88927 1.92914 1.90270 1.89982 1.89923 -1.00022 -3.11587 1.15658 -1.16918 1.00596 2.99361 1.87219 -1.32357 0.12213 -3.04372 3.08613 -0.08042 0.13421 -3.03234 -1.11156 3.08064 1.00216 1.83733 -0.25367 -2.33214 -1.28063 0.76245 2.85904 1.84985 -2.39026 -0.29366 -0.05411 -3.13993 3.09819 0.01238 -3.13470 0.00863 -0.00375 3.13958 -3.09881 0.04543 -0.01396 3.13028 -0.00301 3.14071 3.13682 -0.00264 0.00664 -3.13732 -3.13766 0.00156 0.00158 -3.13762 3.14105 0.00184 -3.12233 -1.03298 1.08003 1.01627 3.10562 -1.06456 -1.06844 1.02090 3.13391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.002429 0.000600 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.693433e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 443 A 428 A 428 674 443 60 60 1133.8152672878 30 30 30 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 -0.0298228536 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.418284 0.000000 3.763225 2.293294 0.000000 4.056652 2.234369 2.282439 0.000000 2.817239 2.397653 3.636762 4.394162 0.000000 1.852100 2.841611 4.151267 4.361139 1.501489 0.000000 3.469894 1.401607 2.718153 3.530489 1.397943 2.532199 0.000000 3.777076 3.664003 4.612837 5.708659 1.399854 2.526081 2.389435 0.000000 4.720554 2.411530 3.110378 4.320618 2.441542 3.819184 1.387833 2.785380 0.000000 4.948497 4.165023 4.858857 6.240163 2.434368 3.812367 2.764191 1.394147 2.412602 0.000000 1.838426 4.498519 4.278532 5.358350 3.223595 2.850911 4.045879 3.552344 4.958899 4.552836 0.000000 5.340826 3.681488 4.221109 5.656221 2.818113 4.319592 2.399664 2.415808 1.394256 1.394638 5.171340 0.000000 2.835834 5.622444 5.722259 6.707499 3.861344 3.358466 4.996556 3.789943 5.873923 4.871687 1.523685 5.816853 0.000000 3.517622 1.378000 1.224194 1.338648 3.343931 3.648485 2.379361 4.557283 3.109561 4.986131 4.514323 4.395868 5.870749 0.000000 4.808022 3.617298 2.823522 1.457933 5.630187 5.526108 4.802897 6.899267 5.481462 7.399360 5.973941 6.781554 7.409711 2.437076 0.000000 2.365102 2.618012 4.328145 3.971368 2.152264 1.090970 2.760585 3.333422 4.106391 4.515045 3.781069 4.825204 4.341317 3.536984 5.217035 0.000000 2.434156 3.883580 5.187488 5.430376 2.139552 1.089590 3.409703 2.627445 4.570092 4.013394 3.062220 4.808699 3.038265 4.735977 6.574932 1.766794 0.000000 3.917821 4.536479 5.477606 6.496593 2.143881 2.716609 3.372911 1.084268 3.869643 2.152109 3.488925 3.398286 3.276602 5.412033 7.657550 3.613865 2.377289 0.000000 5.421901 2.626726 3.039693 4.148013 3.410478 4.670287 2.138303 3.868277 1.083211 3.404485 5.773125 2.166508 6.814237 3.062783 5.209528 4.804585 5.510385 4.952507 0.000000 2.410792 4.140103 3.770511 5.227324 2.789369 2.963028 3.457366 2.941773 4.141954 3.706170 1.092552 4.243778 2.172937 4.177936 5.909789 3.946567 3.314089 3.091701 4.959734 0.000000 2.357078 5.081261 4.420445 5.537502 4.175120 3.782010 4.799424 4.566304 5.660909 5.454260 1.092677 5.947920 2.169758 4.809109 5.889122 4.599652 4.069534 4.551254 6.361307 1.760494 0.000000 5.786992 5.248821 5.842803 7.313600 3.411327 4.674848 3.848059 2.149650 3.396405 1.083886 5.152949 2.153499 5.229842 6.046441 8.446223 5.434170 4.689336 2.475393 4.306183 4.308604 6.040740 0.000000 6.377583 4.556875 4.878570 6.408764 3.901788 5.403267 3.382434 3.400563 2.149105 2.156659 6.105504 1.083681 6.735685 5.163801 7.462235 5.888467 5.872758 4.297155 2.497696 5.117506 6.821126 2.487948 0.000000 3.791791 6.385944 6.240317 7.486546 4.560251 4.312528 5.634206 4.235089 6.323390 5.094840 2.155625 6.083992 1.095077 6.563229 8.118733 5.342623 4.001030 3.683897 7.260220 2.496747 2.511855 5.271306 6.893189 0.000000 3.050228 6.207599 6.364505 7.082631 4.616469 3.798357 5.760457 4.700940 6.762487 5.872542 2.172652 6.807453 1.093025 6.414354 7.706353 4.629323 3.381622 4.136587 7.678994 3.083420 2.515750 6.251775 7.760378 1.772930 0.000000 3.078096 5.451174 5.934478 6.835972 3.394454 2.953147 4.688927 3.127975 5.546701 4.289222 2.176601 5.377580 1.092303 5.950928 7.720703 3.950277 2.375341 2.412843 6.560472 2.540112 3.083945 4.593224 6.313602 1.765897 1.771789 0.000000 4.190914 2.339712 3.153203 1.009649 4.482652 4.265944 3.732093 5.854639 4.648878 6.491086 5.714291 5.984687 6.939014 2.021406 2.146131 3.641447 5.278688 6.587703 4.538860 5.682990 5.998035 7.573651 6.786740 7.811249 7.235900 6.964623 0.000000 4.367992 4.015274 2.931329 2.116414 5.677273 5.428340 5.055756 6.906138 5.834612 7.504408 5.420299 7.036389 6.862622 2.794269 1.092915 5.253264 6.422436 7.564391 5.713730 5.475745 5.173731 8.516244 7.769363 7.534791 7.081764 7.306752 2.797630 0.000000 5.488259 4.302528 3.869703 2.074530 6.402532 6.161773 5.600348 7.728066 6.327216 8.283592 6.819797 7.667455 8.201377 3.309520 1.088329 5.694015 7.179043 8.461011 6.019583 6.848112 6.737933 9.348302 8.356210 8.972761 8.404752 8.489288 2.317699 1.775967 0.000000 5.536301 4.012735 2.795191 2.105181 6.063788 6.195073 5.075500 7.236043 5.492187 7.545582 6.483396 6.771182 7.969768 2.742081 1.091034 5.975564 7.268870 8.075232 5.048870 6.264849 6.362888 8.563706 7.317051 8.582228 8.366394 8.294105 2.920992 1.776338 1.772207 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3545,-2.1045,.3311;1.3029,.8422,.8354;1.905,.4027,-1.3334;3.2308,-.2086,.421;-1.0791,.5875,.7371;-.9799,-.7449,1.4222;.0578,1.3394,.4269;-2.3209,1.12,.3712;-.0154,2.5733,-.2043;-2.417,2.353,-.2725;-1.583,-2.0573,-1.0358;-1.2637,3.0823,-.5604;-2.9945,-2.4706,-.6376;2.1393,.3324,-.1339;4.2381,-.879,-.3922;-.2616,-.7151,2.2428;-1.9488,-1.035,1.8275;-3.2183,.5556,.5987;.8974,3.1183,-.4115;-1.5709,-1.0526,-1.4649;-1.1734,-2.7372,-1.7867;-3.3903,2.7435,-.5464;-1.3311,4.043,-1.0572;-3.6515,-2.4319,-1.5128;-3.0111,-3.4894,-.242;-3.4102,-1.8013,.1189;3.2619,-.2921,1.4268;3.8273,-1.7642,-.8841;5.0553,-1.1825,.2594;4.6281,-.2017,-1.1535; 0.6349097 0.4636619 0.3098816 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= 428 RedAO= T EigKep= 1.83D-06 NBF= 428 NBsUse= 427 1.00D-06 EigRej= 9.75D-07 NBFU= 427 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= 442 441 442 442 442 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1031.86843023867 -1031.86843024 1 1.028544934177e+03 -4.692518477503e+03 1.498310334150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415176529 LenY= 1414979837 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9270 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.37D-14 1.08D-09 XBig12= 1.73D+02 5.95D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.37D-14 1.08D-09 XBig12= 2.39D+01 8.76D-01. 90 vectors produced by pass 2 Test12= 2.37D-14 1.08D-09 XBig12= 1.58D-01 4.10D-02. 90 vectors produced by pass 3 Test12= 2.37D-14 1.08D-09 XBig12= 5.94D-04 2.54D-03. 90 vectors produced by pass 4 Test12= 2.37D-14 1.08D-09 XBig12= 1.36D-06 1.15D-04. 80 vectors produced by pass 5 Test12= 2.37D-14 1.08D-09 XBig12= 2.00D-09 3.18D-06. 29 vectors produced by pass 6 Test12= 2.37D-14 1.08D-09 XBig12= 2.72D-12 1.30D-07. 3 vectors produced by pass 7 Test12= 2.37D-14 1.08D-09 XBig12= 3.40D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 562 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.714 -14.159 247.841 10.230 -19.917 200.761 264.754 -13.484 251.533 14.092 -23.911 216.282 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25463.200S 2024-09-17T03:23:48.000 -88.83573 -19.17839 -19.11267 -14.34714 -10.33379 -10.24166 -10.19933 -10.19825 -10.19325 -10.19032 -10.18116 -10.18010 -10.17962 -10.17743 -10.15577 -7.92178 -5.88570 -5.88211 -5.87549 -1.12281 -1.03464 -0.94031 -0.86969 -0.81118 -0.77286 -0.76267 -0.72514 -0.70950 -0.65870 -0.63715 -0.61152 -0.59241 -0.57761 -0.55684 -0.50873 -0.50086 -0.49165 -0.46942 -0.45979 -0.45644 -0.44610 -0.43446 -0.43130 -0.42309 -0.41327 -0.39923 -0.39604 -0.39138 -0.37749 -0.37063 -0.36221 -0.35532 -0.33981 -0.32472 -0.30657 -0.30547 -0.27396 -0.26107 -0.25377 -0.22538 -0.02676 -0.02070 0.00507 0.01174 0.01389 0.02075 0.02631 0.03179 0.03611 0.03987 0.04068 0.04812 0.05319 0.05683 0.06236 0.06832 0.07018 0.07539 0.08034 0.08268 0.08996 0.09187 0.09762 0.10224 0.10923 0.11110 0.11355 0.12052 0.12221 0.12662 0.12737 0.13232 0.13291 0.14270 0.14943 0.15256 0.16160 0.16277 0.16643 0.16787 0.17454 0.17951 0.18134 0.18424 0.18909 0.19545 0.19771 0.20081 0.20207 0.20602 0.20896 0.21297 0.21328 0.21935 0.22926 0.22955 0.23251 0.23360 0.23592 0.24114 0.24668 0.25090 0.25373 0.25930 0.26428 0.26884 0.27113 0.27868 0.28138 0.28338 0.28861 0.29208 0.29982 0.30250 0.30686 0.31566 0.31764 0.32737 0.33906 0.34242 0.34726 0.35282 0.35684 0.36217 0.36878 0.37436 0.38114 0.39066 0.39412 0.40679 0.41898 0.43018 0.44229 0.44538 0.45775 0.46778 0.47952 0.48456 0.49547 0.50057 0.50567 0.52534 0.53638 0.54078 0.55681 0.56485 0.56762 0.57548 0.57830 0.58401 0.59888 0.60442 0.61226 0.61871 0.62104 0.63854 0.64855 0.65155 0.66283 0.66705 0.66819 0.67835 0.68351 0.69103 0.69345 0.70289 0.70757 0.71022 0.71667 0.72869 0.73259 0.74494 0.75442 0.76389 0.77665 0.77874 0.80008 0.80191 0.81881 0.82631 0.82860 0.83286 0.84480 0.85744 0.86408 0.87358 0.87480 0.88826 0.89387 0.91311 0.91946 0.92924 0.94377 0.95106 0.98331 0.99059 0.99950 1.01282 1.02597 1.03767 1.05403 1.05775 1.07139 1.07498 1.09003 1.09949 1.10645 1.11444 1.13445 1.15103 1.16150 1.16864 1.18934 1.21247 1.23889 1.24132 1.26732 1.29215 1.30082 1.32794 1.34105 1.37537 1.40431 1.42047 1.42777 1.45047 1.46199 1.47356 1.48088 1.48464 1.50148 1.52149 1.52953 1.53760 1.55824 1.56484 1.56976 1.57575 1.57766 1.58675 1.59271 1.60649 1.61708 1.63703 1.64436 1.65152 1.65563 1.66552 1.69066 1.69479 1.70947 1.71386 1.72985 1.74253 1.75052 1.75508 1.76895 1.77942 1.79292 1.79858 1.80299 1.81039 1.83045 1.83671 1.85762 1.88254 1.89342 1.90083 1.90788 1.92344 1.92784 1.93754 1.94252 1.95549 1.97522 2.00310 2.02115 2.03645 2.04530 2.05506 2.06010 2.06597 2.07252 2.08967 2.10647 2.12724 2.13120 2.14880 2.18218 2.22788 2.23791 2.25537 2.29823 2.31735 2.32448 2.33429 2.35365 2.36119 2.39401 2.41246 2.42981 2.47324 2.48116 2.49562 2.51729 2.52391 2.54349 2.55141 2.55471 2.57441 2.58880 2.59391 2.60345 2.61849 2.61921 2.63986 2.66878 2.68153 2.68866 2.69468 2.70773 2.71766 2.73130 2.74827 2.75745 2.76497 2.77426 2.78532 2.79696 2.81157 2.82500 2.85217 2.85336 2.86227 2.86991 2.89846 2.90279 2.91342 2.91670 2.97094 2.97728 2.99141 3.03652 3.06653 3.07759 3.11400 3.12829 3.16465 3.18050 3.22839 3.27624 3.30368 3.32642 3.36031 3.36974 3.38869 3.39158 3.42469 3.53937 3.57050 3.59916 3.62873 3.68546 3.73892 3.76383 3.78523 3.79643 3.81867 3.82792 3.84117 3.87242 3.95489 4.03558 4.05696 4.09340 4.17482 4.17590 4.20459 4.30811 4.82279 4.84055 4.90096 5.08177 5.14374 5.22872 5.43802 5.73880 5.90528 8.00755 17.40258 17.50581 17.50679 23.58392 23.84458 23.85375 23.88959 23.93080 23.94020 23.97133 23.98839 24.06758 24.08958 24.18762 35.60926 49.94600 50.01711 189.19071 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 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.240193 -0.094872 -0.402708 -0.310357 1.175089 -0.911999 -0.814950 0.012555 0.026751 -0.443970 -0.354140 -0.078108 -0.656797 0.030945 -0.302695 0.231880 0.222558 0.163114 0.169888 0.220089 0.200948 0.166348 0.170566 0.158860 0.162275 0.154541 0.333026 0.182573 0.172843 0.175554 -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 S O O N C C C C C C C C C C C 0.240193 -0.094872 -0.402708 0.022669 1.175089 -0.457561 -0.814950 0.175668 0.196639 -0.277622 0.066897 0.092458 -0.181121 0.030945 0.228275 -0.00000 -1.68502449e-01 -6.62668561e-02 1.12262153e+00 2.58713543e+02 -1.41586138e+01 2.47841287e+02 1.02302067e+01 -1.99172261e+01 2.00760784e+02 -6.6185 0.0018 0.0021 0.0023 6.3509 13.4161 28.4841 38.2925 62.4808 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 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3322 38.2835 62.4770 81.4681 92.5942 95.4133 111.2150 130.0004 146.6183 186.6657 226.5437 254.9657 288.7485 316.0728 340.3717 363.7892 378.6343 400.1749 452.1202 477.6439 526.0962 591.7062 628.3459 633.9846 681.3321 704.6170 758.6158 769.8823 770.3458 777.8051 803.5545 861.2326 892.2974 897.6439 938.0963 974.3108 981.5100 1003.8964 1054.5284 1061.4832 1075.1726 1092.2185 1120.1280 1155.3615 1173.8830 1184.8435 1193.4605 1208.2969 1235.6235 1268.6282 1276.8661 1279.9203 1306.2851 1309.1443 1339.6200 1408.0078 1452.8156 1459.5080 1463.6957 1472.6050 1478.2086 1480.0558 1488.0638 1491.3548 1513.2614 1531.7770 1618.9840 1641.5706 1693.4291 3024.3108 3044.2608 3048.8481 3072.6706 3084.8032 3088.9992 3107.1046 3109.9837 3124.9025 3153.0272 3172.1038 3181.4780 3191.3070 3200.7745 3615.9887 4.1518 4.1189 3.9172 1.9731 3.8337 2.8687 2.8983 3.1043 2.5353 2.9576 2.2816 4.1555 1.5982 2.7792 4.5125 3.2384 3.9114 1.2680 3.5581 3.6389 4.4998 5.1347 6.7477 4.2103 5.3451 3.8854 8.9154 1.8922 1.1989 2.7678 3.3992 2.8651 1.9147 1.6672 3.4923 1.4061 1.9167 1.3062 1.9211 1.4886 1.8558 4.0762 1.9221 1.2865 1.0946 1.1567 1.7177 2.7467 2.6081 1.2606 2.4887 1.2049 1.3152 1.5201 4.2268 1.2231 1.2297 1.0858 1.1800 1.0533 1.4335 1.2616 1.0616 1.2310 1.8523 2.1515 6.2538 6.6831 9.7226 1.0374 1.0372 1.0602 1.0591 1.0999 1.1025 1.1032 1.1044 1.1078 1.1029 1.0872 1.0904 1.0942 1.0974 1.0789 0.0020 0.0036 0.0090 0.0077 0.0194 0.0154 0.0211 0.0309 0.0321 0.0607 0.0690 0.1592 0.0785 0.1636 0.3080 0.2525 0.3304 0.1196 0.4285 0.4891 0.7338 1.0592 1.5697 0.9971 1.4619 1.1366 3.0230 0.6608 0.4192 0.9866 1.2932 1.2521 0.8982 0.7915 1.8107 0.7864 1.0879 0.7756 1.2587 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scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3154,2.1434,-.2678;.7935,-1.1571,-1.0178;1.833,-1.049,1.0235;3.0011,-.8251,-.9245;-1.3211,-.1337,-.5385;-.8883,1.1229,-1.2372;-.4679,-1.2338,-.4117;-2.5978,-.2427,.0252;-.8519,-2.4034,.229;-3.0008,-1.4046,.682;-.6331,2.438,1.2793;-2.1281,-2.4877,.7841;-1.8683,3.3142,1.1116;1.8904,-1.0011,-.1984;4.2868,-.5667,-.2874;-.3562,.8976,-2.1626;-1.7543,1.7368,-1.4826;-3.2783,.5973,-.0576;-.1536,-3.2293,.2893;-.8921,1.4661,1.7058;.0904,2.9062,1.9511;-3.9944,-1.464,1.1109;-2.436,-3.3952,1.29;-2.358,3.452,2.0813;-1.6037,4.2992,.7188;-2.5948,2.8583,.4352;2.9038,-.7071,-1.9225;4.2763,.3792,.2599;5.0482,-.5189,-1.0635;4.5396,-1.3715,.4045; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Ethiofencarb CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 443 A 428 A 428 674 443 60 60 1133.8152672878 30 30 30 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 -0.0298228536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.418284 0.000000 3.763225 2.293294 0.000000 4.056652 2.234369 2.282439 0.000000 2.817239 2.397653 3.636762 4.394162 0.000000 1.852100 2.841611 4.151267 4.361139 1.501489 0.000000 3.469894 1.401607 2.718153 3.530489 1.397943 2.532199 0.000000 3.777076 3.664003 4.612837 5.708659 1.399854 2.526081 2.389435 0.000000 4.720554 2.411530 3.110378 4.320618 2.441542 3.819184 1.387833 2.785380 0.000000 4.948497 4.165023 4.858857 6.240163 2.434368 3.812367 2.764191 1.394147 2.412602 0.000000 1.838426 4.498519 4.278532 5.358350 3.223595 2.850911 4.045879 3.552344 4.958899 4.552836 0.000000 5.340826 3.681488 4.221109 5.656221 2.818113 4.319592 2.399664 2.415808 1.394256 1.394638 5.171340 0.000000 2.835834 5.622444 5.722259 6.707499 3.861344 3.358466 4.996556 3.789943 5.873923 4.871687 1.523685 5.816853 0.000000 3.517622 1.378000 1.224194 1.338648 3.343931 3.648485 2.379361 4.557283 3.109561 4.986131 4.514323 4.395868 5.870749 0.000000 4.808022 3.617298 2.823522 1.457933 5.630187 5.526108 4.802897 6.899267 5.481462 7.399360 5.973941 6.781554 7.409711 2.437076 0.000000 2.365102 2.618012 4.328145 3.971368 2.152264 1.090970 2.760585 3.333422 4.106391 4.515045 3.781069 4.825204 4.341317 3.536984 5.217035 0.000000 2.434156 3.883580 5.187488 5.430376 2.139552 1.089590 3.409703 2.627445 4.570092 4.013394 3.062220 4.808699 3.038265 4.735977 6.574932 1.766794 0.000000 3.917821 4.536479 5.477606 6.496593 2.143881 2.716609 3.372911 1.084268 3.869643 2.152109 3.488925 3.398286 3.276602 5.412033 7.657550 3.613865 2.377289 0.000000 5.421901 2.626726 3.039693 4.148013 3.410478 4.670287 2.138303 3.868277 1.083211 3.404485 5.773125 2.166508 6.814237 3.062783 5.209528 4.804585 5.510385 4.952507 0.000000 2.410792 4.140103 3.770511 5.227324 2.789369 2.963028 3.457366 2.941773 4.141954 3.706170 1.092552 4.243778 2.172937 4.177936 5.909789 3.946567 3.314089 3.091701 4.959734 0.000000 2.357078 5.081261 4.420445 5.537502 4.175120 3.782010 4.799424 4.566304 5.660909 5.454260 1.092677 5.947920 2.169758 4.809109 5.889122 4.599652 4.069534 4.551254 6.361307 1.760494 0.000000 5.786992 5.248821 5.842803 7.313600 3.411327 4.674848 3.848059 2.149650 3.396405 1.083886 5.152949 2.153499 5.229842 6.046441 8.446223 5.434170 4.689336 2.475393 4.306183 4.308604 6.040740 0.000000 6.377583 4.556875 4.878570 6.408764 3.901788 5.403267 3.382434 3.400563 2.149105 2.156659 6.105504 1.083681 6.735685 5.163801 7.462235 5.888467 5.872758 4.297155 2.497696 5.117506 6.821126 2.487948 0.000000 3.791791 6.385944 6.240317 7.486546 4.560251 4.312528 5.634206 4.235089 6.323390 5.094840 2.155625 6.083992 1.095077 6.563229 8.118733 5.342623 4.001030 3.683897 7.260220 2.496747 2.511855 5.271306 6.893189 0.000000 3.050228 6.207599 6.364505 7.082631 4.616469 3.798357 5.760457 4.700940 6.762487 5.872542 2.172652 6.807453 1.093025 6.414354 7.706353 4.629323 3.381622 4.136587 7.678994 3.083420 2.515750 6.251775 7.760378 1.772930 0.000000 3.078096 5.451174 5.934478 6.835972 3.394454 2.953147 4.688927 3.127975 5.546701 4.289222 2.176601 5.377580 1.092303 5.950928 7.720703 3.950277 2.375341 2.412843 6.560472 2.540112 3.083945 4.593224 6.313602 1.765897 1.771789 0.000000 4.190914 2.339712 3.153203 1.009649 4.482652 4.265944 3.732093 5.854639 4.648878 6.491086 5.714291 5.984687 6.939014 2.021406 2.146131 3.641447 5.278688 6.587703 4.538860 5.682990 5.998035 7.573651 6.786740 7.811249 7.235900 6.964623 0.000000 4.367992 4.015274 2.931329 2.116414 5.677273 5.428340 5.055756 6.906138 5.834612 7.504408 5.420299 7.036389 6.862622 2.794269 1.092915 5.253264 6.422436 7.564391 5.713730 5.475745 5.173731 8.516244 7.769363 7.534791 7.081764 7.306752 2.797630 0.000000 5.488259 4.302528 3.869703 2.074530 6.402532 6.161773 5.600348 7.728066 6.327216 8.283592 6.819797 7.667455 8.201377 3.309520 1.088329 5.694015 7.179043 8.461011 6.019583 6.848112 6.737933 9.348302 8.356210 8.972761 8.404752 8.489288 2.317699 1.775967 0.000000 5.536301 4.012735 2.795191 2.105181 6.063788 6.195073 5.075500 7.236043 5.492187 7.545582 6.483396 6.771182 7.969768 2.742081 1.091034 5.975564 7.268870 8.075232 5.048870 6.264849 6.362888 8.563706 7.317051 8.582228 8.366394 8.294105 2.920992 1.776338 1.772207 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3545,-2.1045,.3311;1.3029,.8422,.8354;1.905,.4027,-1.3334;3.2308,-.2086,.421;-1.0791,.5875,.7371;-.9799,-.7449,1.4222;.0578,1.3394,.4269;-2.3209,1.12,.3712;-.0154,2.5733,-.2043;-2.417,2.353,-.2725;-1.583,-2.0573,-1.0358;-1.2637,3.0823,-.5604;-2.9945,-2.4706,-.6376;2.1393,.3324,-.1339;4.2381,-.879,-.3922;-.2616,-.7151,2.2428;-1.9488,-1.035,1.8275;-3.2183,.5556,.5987;.8974,3.1183,-.4115;-1.5709,-1.0526,-1.4649;-1.1734,-2.7372,-1.7867;-3.3903,2.7435,-.5464;-1.3311,4.043,-1.0572;-3.6515,-2.4319,-1.5128;-3.0111,-3.4894,-.242;-3.4102,-1.8013,.1189;3.2619,-.2921,1.4268;3.8273,-1.7642,-.8841;5.0553,-1.1825,.2594;4.6281,-.2017,-1.1535; 0.6349097 0.4636619 0.3098816 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= 428 RedAO= T EigKep= 1.83D-06 NBF= 428 NBsUse= 427 1.00D-06 EigRej= 9.75D-07 NBFU= 427 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1031.86843023863 -1031.86843024 1 1.028544936806e+03 -4.692518480133e+03 1.498310334150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415176529 LenY= 1414979837 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. PT298.700S 2024-09-17T03:24:28.000 -88.83573 -19.17839 -19.11267 -14.34714 -10.33379 -10.24166 -10.19933 -10.19825 -10.19325 -10.19032 -10.18116 -10.18010 -10.17962 -10.17743 -10.15577 -7.92178 -5.88570 -5.88211 -5.87549 -1.12281 -1.03464 -0.94031 -0.86969 -0.81118 -0.77286 -0.76267 -0.72514 -0.70950 -0.65870 -0.63715 -0.61152 -0.59241 -0.57761 -0.55684 -0.50873 -0.50086 -0.49165 -0.46942 -0.45979 -0.45644 -0.44610 -0.43446 -0.43130 -0.42309 -0.41327 -0.39923 -0.39604 -0.39138 -0.37749 -0.37063 -0.36221 -0.35532 -0.33981 -0.32472 -0.30657 -0.30547 -0.27396 -0.26107 -0.25377 -0.22538 -0.02676 -0.02070 0.00507 0.01174 0.01389 0.02075 0.02631 0.03179 0.03611 0.03987 0.04068 0.04812 0.05319 0.05683 0.06236 0.06832 0.07018 0.07539 0.08034 0.08268 0.08996 0.09187 0.09762 0.10224 0.10923 0.11110 0.11355 0.12052 0.12221 0.12662 0.12737 0.13232 0.13291 0.14270 0.14943 0.15256 0.16160 0.16277 0.16643 0.16787 0.17454 0.17951 0.18134 0.18424 0.18909 0.19545 0.19771 0.20081 0.20207 0.20602 0.20896 0.21297 0.21328 0.21935 0.22926 0.22955 0.23251 0.23360 0.23592 0.24114 0.24668 0.25090 0.25373 0.25930 0.26428 0.26884 0.27113 0.27868 0.28138 0.28338 0.28861 0.29208 0.29982 0.30250 0.30686 0.31566 0.31764 0.32737 0.33906 0.34242 0.34726 0.35282 0.35684 0.36217 0.36878 0.37436 0.38114 0.39066 0.39412 0.40679 0.41898 0.43018 0.44229 0.44538 0.45775 0.46778 0.47952 0.48456 0.49547 0.50057 0.50567 0.52534 0.53638 0.54078 0.55681 0.56485 0.56762 0.57548 0.57830 0.58401 0.59888 0.60442 0.61226 0.61871 0.62104 0.63854 0.64855 0.65155 0.66283 0.66705 0.66819 0.67835 0.68351 0.69103 0.69345 0.70289 0.70757 0.71022 0.71667 0.72869 0.73259 0.74494 0.75442 0.76389 0.77665 0.77874 0.80008 0.80191 0.81881 0.82631 0.82860 0.83286 0.84480 0.85744 0.86408 0.87358 0.87480 0.88826 0.89387 0.91311 0.91946 0.92924 0.94377 0.95106 0.98331 0.99059 0.99950 1.01282 1.02597 1.03767 1.05403 1.05775 1.07139 1.07498 1.09003 1.09949 1.10645 1.11444 1.13445 1.15103 1.16150 1.16864 1.18934 1.21247 1.23889 1.24132 1.26732 1.29215 1.30082 1.32794 1.34105 1.37537 1.40431 1.42047 1.42777 1.45047 1.46199 1.47356 1.48088 1.48464 1.50148 1.52149 1.52953 1.53760 1.55824 1.56484 1.56976 1.57575 1.57766 1.58675 1.59271 1.60649 1.61708 1.63703 1.64436 1.65152 1.65563 1.66552 1.69066 1.69479 1.70947 1.71386 1.72985 1.74253 1.75052 1.75508 1.76895 1.77942 1.79292 1.79858 1.80299 1.81039 1.83045 1.83671 1.85762 1.88254 1.89342 1.90083 1.90788 1.92344 1.92784 1.93754 1.94252 1.95549 1.97522 2.00310 2.02115 2.03645 2.04530 2.05506 2.06010 2.06597 2.07252 2.08967 2.10647 2.12724 2.13120 2.14880 2.18218 2.22788 2.23791 2.25537 2.29823 2.31735 2.32448 2.33429 2.35365 2.36119 2.39401 2.41246 2.42981 2.47324 2.48116 2.49562 2.51729 2.52391 2.54349 2.55141 2.55471 2.57441 2.58880 2.59391 2.60345 2.61849 2.61921 2.63986 2.66878 2.68153 2.68866 2.69468 2.70773 2.71766 2.73130 2.74827 2.75745 2.76497 2.77426 2.78532 2.79696 2.81157 2.82500 2.85217 2.85336 2.86227 2.86991 2.89846 2.90279 2.91342 2.91670 2.97094 2.97728 2.99141 3.03652 3.06653 3.07759 3.11400 3.12829 3.16465 3.18050 3.22839 3.27624 3.30368 3.32642 3.36031 3.36974 3.38869 3.39158 3.42469 3.53937 3.57050 3.59916 3.62873 3.68546 3.73892 3.76383 3.78523 3.79643 3.81867 3.82792 3.84117 3.87242 3.95489 4.03558 4.05696 4.09340 4.17482 4.17590 4.20459 4.30811 4.82279 4.84055 4.90096 5.08177 5.14374 5.22872 5.43802 5.73880 5.90528 8.00755 17.40258 17.50581 17.50679 23.58392 23.84458 23.85375 23.88959 23.93080 23.94020 23.97133 23.98839 24.06758 24.08958 24.18762 35.60926 49.94600 50.01711 189.19071 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 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.240193 -0.094872 -0.402708 -0.310357 1.175089 -0.911999 -0.814949 0.012555 0.026752 -0.443971 -0.354140 -0.078108 -0.656797 0.030946 -0.302694 0.231880 0.222558 0.163114 0.169888 0.220089 0.200948 0.166348 0.170566 0.158860 0.162275 0.154541 0.333026 0.182573 0.172843 0.175554 0.00000 -0.4283 -0.1684 2.8534 2.8903 -71.8746 -95.7108 -99.9244 -4.3491 8.8364 -0.2748 17.2953 -6.5409 -10.7545 -4.3491 8.8364 -0.2748 78.1744 32.1530 16.4615 3.3317 -20.1405 16.9767 4.0345 -13.6392 -27.2112 0.8949 -2256.7914 -1886.6084 -459.5092 -113.4204 55.6764 -8.6981 -17.8763 36.3216 4.0269 -732.3270 -514.5073 -403.0278 -17.1806 29.0011 1.5665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Ethiofencarb CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1031.8684302 RMSD=4.515e-09 Dipole=-0.3066949,0.1735276,-1.0811536 Quadrupole=10.5019053,-5.1421994,-5.3597059,-2.3446993,-9.2504394,2.5142565 PG=C01 [X(C11H15N1O2S1)] 0 0.3154164602 2.1434424527 -0.267764913 0 0.7935347914 -1.1570888583 -1.0178038994 0 1.8329812033 -1.0489559561 1.0235328851 0 3.001126995 -0.8250726097 -0.924502381 0 -1.32110319 -0.1336869774 -0.5385393498 0 -0.8882510536 1.1228661899 -1.2372408714 0 -0.4679306733 -1.2338053081 -0.4117341648 0 -2.5977749957 -0.24272374 0.0252072239 0 -0.8519007168 -2.4034453431 0.2290381461 0 -3.0007930254 -1.4045662669 0.6819760245 0 -0.6330762826 2.4380168478 1.2792961855 0 -2.128148757 -2.4876567291 0.7840589403 0 -1.868338857 3.3141535581 1.1115841898 0 1.8903943593 -1.0011238069 -0.1983779342 0 4.2867868191 -0.5667071775 -0.2874031987 0 -0.3561565474 0.8975622568 -2.1626216365 0 -1.7543267144 1.7367887922 -1.4826359803 0 -3.2782842442 0.5973266368 -0.0576156755 0 -0.1536013501 -3.2293374192 0.2892575022 0 -0.8920513856 1.4660796735 1.7058404735 0 0.090397195 2.9062123743 1.9511009108 0 -3.994403272 -1.4640363754 1.1109417085 0 -2.4360495586 -3.3951940466 1.2899611708 0 -2.3579903104 3.4519707969 2.0813480189 0 -1.603699107 4.299250469 0.7188341288 0 -2.5948319443 2.8582637857 0.4351983373 0 2.9038195536 -0.7071299767 -1.9225062331 0 4.2762934077 0.3792462544 0.2598860479 0 5.048227494 -0.5189313362 -1.0635382601 0 4.5396133756 -1.371503696 0.4045051292 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C11H15NO2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3154,2.1434,-.2678;.7935,-1.1571,-1.0178;1.833,-1.049,1.0235;3.0011,-.8251,-.9245;-1.3211,-.1337,-.5385;-.8883,1.1229,-1.2372;-.4679,-1.2338,-.4117;-2.5978,-.2427,.0252;-.8519,-2.4034,.229;-3.0008,-1.4046,.682;-.6331,2.438,1.2793;-2.1281,-2.4877,.7841;-1.8683,3.3142,1.1116;1.8904,-1.0011,-.1984;4.2868,-.5667,-.2874;-.3562,.8976,-2.1626;-1.7543,1.7368,-1.4826;-3.2783,.5973,-.0576;-.1536,-3.2293,.2893;-.8921,1.4661,1.7058;.0904,2.9062,1.9511;-3.9944,-1.464,1.1109;-2.436,-3.3952,1.29;-2.358,3.452,2.0813;-1.6037,4.2992,.7188;-2.5948,2.8583,.4352;2.9038,-.7071,-1.9225;4.2763,.3792,.2599;5.0482,-.5189,-1.0635;4.5396,-1.3715,.4045; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Ethiofencarb CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 443 A 428 A 428 674 443 60 60 1133.8152672878 30 30 30 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 -0.0298228536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.418284 0.000000 3.763225 2.293294 0.000000 4.056652 2.234369 2.282439 0.000000 2.817239 2.397653 3.636762 4.394162 0.000000 1.852100 2.841611 4.151267 4.361139 1.501489 0.000000 3.469894 1.401607 2.718153 3.530489 1.397943 2.532199 0.000000 3.777076 3.664003 4.612837 5.708659 1.399854 2.526081 2.389435 0.000000 4.720554 2.411530 3.110378 4.320618 2.441542 3.819184 1.387833 2.785380 0.000000 4.948497 4.165023 4.858857 6.240163 2.434368 3.812367 2.764191 1.394147 2.412602 0.000000 1.838426 4.498519 4.278532 5.358350 3.223595 2.850911 4.045879 3.552344 4.958899 4.552836 0.000000 5.340826 3.681488 4.221109 5.656221 2.818113 4.319592 2.399664 2.415808 1.394256 1.394638 5.171340 0.000000 2.835834 5.622444 5.722259 6.707499 3.861344 3.358466 4.996556 3.789943 5.873923 4.871687 1.523685 5.816853 0.000000 3.517622 1.378000 1.224194 1.338648 3.343931 3.648485 2.379361 4.557283 3.109561 4.986131 4.514323 4.395868 5.870749 0.000000 4.808022 3.617298 2.823522 1.457933 5.630187 5.526108 4.802897 6.899267 5.481462 7.399360 5.973941 6.781554 7.409711 2.437076 0.000000 2.365102 2.618012 4.328145 3.971368 2.152264 1.090970 2.760585 3.333422 4.106391 4.515045 3.781069 4.825204 4.341317 3.536984 5.217035 0.000000 2.434156 3.883580 5.187488 5.430376 2.139552 1.089590 3.409703 2.627445 4.570092 4.013394 3.062220 4.808699 3.038265 4.735977 6.574932 1.766794 0.000000 3.917821 4.536479 5.477606 6.496593 2.143881 2.716609 3.372911 1.084268 3.869643 2.152109 3.488925 3.398286 3.276602 5.412033 7.657550 3.613865 2.377289 0.000000 5.421901 2.626726 3.039693 4.148013 3.410478 4.670287 2.138303 3.868277 1.083211 3.404485 5.773125 2.166508 6.814237 3.062783 5.209528 4.804585 5.510385 4.952507 0.000000 2.410792 4.140103 3.770511 5.227324 2.789369 2.963028 3.457366 2.941773 4.141954 3.706170 1.092552 4.243778 2.172937 4.177936 5.909789 3.946567 3.314089 3.091701 4.959734 0.000000 2.357078 5.081261 4.420445 5.537502 4.175120 3.782010 4.799424 4.566304 5.660909 5.454260 1.092677 5.947920 2.169758 4.809109 5.889122 4.599652 4.069534 4.551254 6.361307 1.760494 0.000000 5.786992 5.248821 5.842803 7.313600 3.411327 4.674848 3.848059 2.149650 3.396405 1.083886 5.152949 2.153499 5.229842 6.046441 8.446223 5.434170 4.689336 2.475393 4.306183 4.308604 6.040740 0.000000 6.377583 4.556875 4.878570 6.408764 3.901788 5.403267 3.382434 3.400563 2.149105 2.156659 6.105504 1.083681 6.735685 5.163801 7.462235 5.888467 5.872758 4.297155 2.497696 5.117506 6.821126 2.487948 0.000000 3.791791 6.385944 6.240317 7.486546 4.560251 4.312528 5.634206 4.235089 6.323390 5.094840 2.155625 6.083992 1.095077 6.563229 8.118733 5.342623 4.001030 3.683897 7.260220 2.496747 2.511855 5.271306 6.893189 0.000000 3.050228 6.207599 6.364505 7.082631 4.616469 3.798357 5.760457 4.700940 6.762487 5.872542 2.172652 6.807453 1.093025 6.414354 7.706353 4.629323 3.381622 4.136587 7.678994 3.083420 2.515750 6.251775 7.760378 1.772930 0.000000 3.078096 5.451174 5.934478 6.835972 3.394454 2.953147 4.688927 3.127975 5.546701 4.289222 2.176601 5.377580 1.092303 5.950928 7.720703 3.950277 2.375341 2.412843 6.560472 2.540112 3.083945 4.593224 6.313602 1.765897 1.771789 0.000000 4.190914 2.339712 3.153203 1.009649 4.482652 4.265944 3.732093 5.854639 4.648878 6.491086 5.714291 5.984687 6.939014 2.021406 2.146131 3.641447 5.278688 6.587703 4.538860 5.682990 5.998035 7.573651 6.786740 7.811249 7.235900 6.964623 0.000000 4.367992 4.015274 2.931329 2.116414 5.677273 5.428340 5.055756 6.906138 5.834612 7.504408 5.420299 7.036389 6.862622 2.794269 1.092915 5.253264 6.422436 7.564391 5.713730 5.475745 5.173731 8.516244 7.769363 7.534791 7.081764 7.306752 2.797630 0.000000 5.488259 4.302528 3.869703 2.074530 6.402532 6.161773 5.600348 7.728066 6.327216 8.283592 6.819797 7.667455 8.201377 3.309520 1.088329 5.694015 7.179043 8.461011 6.019583 6.848112 6.737933 9.348302 8.356210 8.972761 8.404752 8.489288 2.317699 1.775967 0.000000 5.536301 4.012735 2.795191 2.105181 6.063788 6.195073 5.075500 7.236043 5.492187 7.545582 6.483396 6.771182 7.969768 2.742081 1.091034 5.975564 7.268870 8.075232 5.048870 6.264849 6.362888 8.563706 7.317051 8.582228 8.366394 8.294105 2.920992 1.776338 1.772207 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3545,-2.1045,.3311;1.3029,.8422,.8354;1.905,.4027,-1.3334;3.2308,-.2086,.421;-1.0791,.5875,.7371;-.9799,-.7449,1.4222;.0578,1.3394,.4269;-2.3209,1.12,.3712;-.0154,2.5733,-.2043;-2.417,2.353,-.2725;-1.583,-2.0573,-1.0358;-1.2637,3.0823,-.5604;-2.9945,-2.4706,-.6376;2.1393,.3324,-.1339;4.2381,-.879,-.3922;-.2616,-.7151,2.2428;-1.9488,-1.035,1.8275;-3.2183,.5556,.5987;.8974,3.1183,-.4115;-1.5709,-1.0526,-1.4649;-1.1734,-2.7372,-1.7867;-3.3903,2.7435,-.5464;-1.3311,4.043,-1.0572;-3.6515,-2.4319,-1.5128;-3.0111,-3.4894,-.242;-3.4102,-1.8013,.1189;3.2619,-.2921,1.4268;3.8273,-1.7642,-.8841;5.0553,-1.1825,.2594;4.6281,-.2017,-1.1535; 0.6349097 0.4636619 0.3098816 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= 428 RedAO= T EigKep= 1.83D-06 NBF= 428 NBsUse= 427 1.00D-06 EigRej= 9.75D-07 NBFU= 427 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1031.86843023864 -1031.86843024 1 1.028544936806e+03 -4.692518480133e+03 1.498310334150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415176529 LenY= 1414979837 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 4.5718 271.20 0.0225 0.000 60 61 0.69502 -1031.70042145 2 Singlet-A 4.8591 255.16 0.0150 0.000 58 61 0.12079 60 62 0.69234 3 Singlet-A 5.2290 237.11 0.0007 0.000 58 61 -0.43543 58 62 0.14812 59 61 0.20897 59 62 0.47361 60 62 0.11056 4 Singlet-A 5.4460 227.66 0.0066 0.000 60 63 -0.27075 60 64 0.55874 60 65 0.25240 60 72 0.15784 5 Singlet-A 5.5647 222.80 0.0317 0.000 60 63 0.61653 60 64 0.21876 60 65 0.14165 60 66 0.19068 6 Singlet-A 5.6664 218.80 0.1175 0.000 58 61 0.14908 58 62 0.25839 59 61 0.59276 59 62 -0.19697 7 Singlet-A 5.8355 212.47 0.0051 0.000 60 64 -0.28500 60 65 0.61517 60 67 -0.10367 60 69 -0.11481 8 Singlet-A 6.0499 204.93 0.0530 0.000 57 61 0.33907 58 61 0.10363 60 63 -0.12176 60 66 0.43835 60 67 -0.35727 9 Singlet-A 6.0636 204.47 0.0161 0.000 57 61 0.54576 57 62 -0.10841 58 61 0.15838 58 62 0.17078 60 66 -0.27307 60 67 0.20100 10 Singlet-A 6.1033 203.14 0.0377 0.000 60 63 -0.10749 60 66 0.36483 60 67 0.54455 60 69 -0.16931 PT11885.600S 2024-09-17T03:49:23.000 -88.83573 -19.17839 -19.11267 -14.34714 -10.33379 -10.24166 -10.19933 -10.19825 -10.19325 -10.19032 -10.18116 -10.18010 -10.17962 -10.17743 -10.15577 -7.92178 -5.88570 -5.88211 -5.87549 -1.12281 -1.03464 -0.94031 -0.86969 -0.81118 -0.77286 -0.76267 -0.72514 -0.70950 -0.65870 -0.63715 -0.61152 -0.59241 -0.57761 -0.55684 -0.50873 -0.50086 -0.49165 -0.46942 -0.45979 -0.45644 -0.44610 -0.43446 -0.43130 -0.42309 -0.41327 -0.39923 -0.39604 -0.39138 -0.37749 -0.37063 -0.36221 -0.35532 -0.33981 -0.32472 -0.30657 -0.30547 -0.27396 -0.26107 -0.25377 -0.22538 -0.02676 -0.02070 0.00507 0.01174 0.01389 0.02075 0.02631 0.03179 0.03611 0.03987 0.04068 0.04812 0.05319 0.05683 0.06236 0.06832 0.07018 0.07539 0.08034 0.08268 0.08996 0.09187 0.09762 0.10224 0.10923 0.11110 0.11355 0.12052 0.12221 0.12662 0.12737 0.13232 0.13291 0.14270 0.14943 0.15256 0.16160 0.16277 0.16643 0.16787 0.17454 0.17951 0.18134 0.18424 0.18909 0.19545 0.19771 0.20081 0.20207 0.20602 0.20896 0.21297 0.21328 0.21935 0.22926 0.22955 0.23251 0.23360 0.23592 0.24114 0.24668 0.25090 0.25373 0.25930 0.26428 0.26884 0.27113 0.27868 0.28138 0.28338 0.28861 0.29208 0.29982 0.30250 0.30686 0.31566 0.31764 0.32737 0.33906 0.34242 0.34726 0.35282 0.35684 0.36217 0.36878 0.37436 0.38114 0.39066 0.39412 0.40679 0.41898 0.43018 0.44229 0.44538 0.45775 0.46778 0.47952 0.48456 0.49547 0.50057 0.50567 0.52534 0.53638 0.54078 0.55681 0.56485 0.56762 0.57548 0.57830 0.58401 0.59888 0.60442 0.61226 0.61871 0.62104 0.63854 0.64855 0.65155 0.66283 0.66705 0.66819 0.67835 0.68351 0.69103 0.69345 0.70289 0.70757 0.71022 0.71667 0.72869 0.73259 0.74494 0.75442 0.76389 0.77665 0.77874 0.80008 0.80191 0.81881 0.82631 0.82860 0.83286 0.84480 0.85744 0.86408 0.87358 0.87480 0.88826 0.89387 0.91311 0.91946 0.92924 0.94377 0.95106 0.98331 0.99059 0.99950 1.01282 1.02597 1.03767 1.05403 1.05775 1.07139 1.07498 1.09003 1.09949 1.10645 1.11444 1.13445 1.15103 1.16150 1.16864 1.18934 1.21247 1.23889 1.24132 1.26732 1.29215 1.30082 1.32794 1.34105 1.37537 1.40431 1.42047 1.42777 1.45047 1.46199 1.47356 1.48088 1.48464 1.50148 1.52149 1.52953 1.53760 1.55824 1.56484 1.56976 1.57575 1.57766 1.58675 1.59271 1.60649 1.61708 1.63703 1.64436 1.65152 1.65563 1.66552 1.69066 1.69479 1.70947 1.71386 1.72985 1.74253 1.75052 1.75508 1.76895 1.77942 1.79292 1.79858 1.80299 1.81039 1.83045 1.83671 1.85762 1.88254 1.89342 1.90083 1.90788 1.92344 1.92784 1.93754 1.94252 1.95549 1.97522 2.00310 2.02115 2.03645 2.04530 2.05506 2.06010 2.06597 2.07252 2.08967 2.10647 2.12724 2.13120 2.14880 2.18218 2.22788 2.23791 2.25537 2.29823 2.31735 2.32448 2.33429 2.35365 2.36119 2.39401 2.41246 2.42981 2.47324 2.48116 2.49562 2.51729 2.52391 2.54349 2.55141 2.55471 2.57441 2.58880 2.59391 2.60345 2.61849 2.61921 2.63986 2.66878 2.68153 2.68866 2.69468 2.70773 2.71766 2.73130 2.74827 2.75745 2.76497 2.77426 2.78532 2.79696 2.81157 2.82500 2.85217 2.85336 2.86227 2.86991 2.89846 2.90279 2.91342 2.91670 2.97094 2.97728 2.99141 3.03652 3.06653 3.07759 3.11400 3.12829 3.16465 3.18050 3.22839 3.27624 3.30368 3.32642 3.36031 3.36974 3.38869 3.39158 3.42469 3.53937 3.57050 3.59916 3.62873 3.68546 3.73892 3.76383 3.78523 3.79643 3.81867 3.82792 3.84117 3.87242 3.95489 4.03558 4.05696 4.09340 4.17482 4.17590 4.20459 4.30811 4.82279 4.84055 4.90096 5.08177 5.14374 5.22872 5.43802 5.73880 5.90528 8.00755 17.40258 17.50581 17.50679 23.58392 23.84458 23.85375 23.88959 23.93080 23.94020 23.97133 23.98839 24.06758 24.08958 24.18762 35.60926 49.94600 50.01711 189.19071 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 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.240193 -0.094872 -0.402708 -0.310357 1.175089 -0.911999 -0.814949 0.012555 0.026752 -0.443971 -0.354140 -0.078108 -0.656797 0.030946 -0.302694 0.231880 0.222558 0.163114 0.169888 0.220089 0.200948 0.166348 0.170566 0.158860 0.162275 0.154541 0.333026 0.182573 0.172843 0.175554 -0.00000 -0.4283 -0.1684 2.8534 2.8903 -71.8746 -95.7108 -99.9244 -4.3491 8.8364 -0.2748 17.2953 -6.5409 -10.7545 -4.3491 8.8364 -0.2748 78.1744 32.1530 16.4615 3.3317 -20.1405 16.9767 4.0345 -13.6392 -27.2112 0.8949 -2256.7914 -1886.6084 -459.5092 -113.4204 55.6764 -8.6981 -17.8763 36.3216 4.0269 -732.3270 -514.5073 -403.0278 -17.1806 29.0011 1.5665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Ethiofencarb CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1031.8684302 RMSD=4.330e-09 PG=C01 [X(C11H15N1O2S1)] 0 0.3154164602 2.1434424527 -0.267764913 0 0.7935347914 -1.1570888583 -1.0178038994 0 1.8329812033 -1.0489559561 1.0235328851 0 3.001126995 -0.8250726097 -0.924502381 0 -1.32110319 -0.1336869774 -0.5385393498 0 -0.8882510536 1.1228661899 -1.2372408714 0 -0.4679306733 -1.2338053081 -0.4117341648 0 -2.5977749957 -0.24272374 0.0252072239 0 -0.8519007168 -2.4034453431 0.2290381461 0 -3.0007930254 -1.4045662669 0.6819760245 0 -0.6330762826 2.4380168478 1.2792961855 0 -2.128148757 -2.4876567291 0.7840589403 0 -1.868338857 3.3141535581 1.1115841898 0 1.8903943593 -1.0011238069 -0.1983779342 0 4.2867868191 -0.5667071775 -0.2874031987 0 -0.3561565474 0.8975622568 -2.1626216365 0 -1.7543267144 1.7367887922 -1.4826359803 0 -3.2782842442 0.5973266368 -0.0576156755 0 -0.1536013501 -3.2293374192 0.2892575022 0 -0.8920513856 1.4660796735 1.7058404735 0 0.090397195 2.9062123743 1.9511009108 0 -3.994403272 -1.4640363754 1.1109417085 0 -2.4360495586 -3.3951940466 1.2899611708 0 -2.3579903104 3.4519707969 2.0813480189 0 -1.603699107 4.299250469 0.7188341288 0 -2.5948319443 2.8582637857 0.4351983373 0 2.9038195536 -0.7071299767 -1.9225062331 0 4.2762934077 0.3792462544 0.2598860479 0 5.048227494 -0.5189313362 -1.0635382601 0 4.5396133756 -1.371503696 0.4045051292 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C11H15NO2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3154,2.1434,-.2678;.7935,-1.1571,-1.0178;1.833,-1.049,1.0235;3.0011,-.8251,-.9245;-1.3211,-.1337,-.5385;-.8883,1.1229,-1.2372;-.4679,-1.2338,-.4117;-2.5978,-.2427,.0252;-.8519,-2.4034,.229;-3.0008,-1.4046,.682;-.6331,2.438,1.2793;-2.1281,-2.4877,.7841;-1.8683,3.3142,1.1116;1.8904,-1.0011,-.1984;4.2868,-.5667,-.2874;-.3562,.8976,-2.1626;-1.7543,1.7368,-1.4826;-3.2783,.5973,-.0576;-.1536,-3.2293,.2893;-.8921,1.4661,1.7058;.0904,2.9062,1.9511;-3.9944,-1.464,1.1109;-2.436,-3.3952,1.29;-2.358,3.452,2.0813;-1.6037,4.2992,.7188;-2.5948,2.8583,.4352;2.9038,-.7071,-1.9225;4.2763,.3792,.2599;5.0482,-.5189,-1.0635;4.5396,-1.3715,.4045; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Ethiofencarb CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 818 A 728 A 728 1049 818 60 60 1133.8152672878 30 30 30 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 -0.0298228536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.418284 0.000000 3.763225 2.293294 0.000000 4.056652 2.234369 2.282439 0.000000 2.817239 2.397653 3.636762 4.394162 0.000000 1.852100 2.841611 4.151267 4.361139 1.501489 0.000000 3.469894 1.401607 2.718153 3.530489 1.397943 2.532199 0.000000 3.777076 3.664003 4.612837 5.708659 1.399854 2.526081 2.389435 0.000000 4.720554 2.411530 3.110378 4.320618 2.441542 3.819184 1.387833 2.785380 0.000000 4.948497 4.165023 4.858857 6.240163 2.434368 3.812367 2.764191 1.394147 2.412602 0.000000 1.838426 4.498519 4.278532 5.358350 3.223595 2.850911 4.045879 3.552344 4.958899 4.552836 0.000000 5.340826 3.681488 4.221109 5.656221 2.818113 4.319592 2.399664 2.415808 1.394256 1.394638 5.171340 0.000000 2.835834 5.622444 5.722259 6.707499 3.861344 3.358466 4.996556 3.789943 5.873923 4.871687 1.523685 5.816853 0.000000 3.517622 1.378000 1.224194 1.338648 3.343931 3.648485 2.379361 4.557283 3.109561 4.986131 4.514323 4.395868 5.870749 0.000000 4.808022 3.617298 2.823522 1.457933 5.630187 5.526108 4.802897 6.899267 5.481462 7.399360 5.973941 6.781554 7.409711 2.437076 0.000000 2.365102 2.618012 4.328145 3.971368 2.152264 1.090970 2.760585 3.333422 4.106391 4.515045 3.781069 4.825204 4.341317 3.536984 5.217035 0.000000 2.434156 3.883580 5.187488 5.430376 2.139552 1.089590 3.409703 2.627445 4.570092 4.013394 3.062220 4.808699 3.038265 4.735977 6.574932 1.766794 0.000000 3.917821 4.536479 5.477606 6.496593 2.143881 2.716609 3.372911 1.084268 3.869643 2.152109 3.488925 3.398286 3.276602 5.412033 7.657550 3.613865 2.377289 0.000000 5.421901 2.626726 3.039693 4.148013 3.410478 4.670287 2.138303 3.868277 1.083211 3.404485 5.773125 2.166508 6.814237 3.062783 5.209528 4.804585 5.510385 4.952507 0.000000 2.410792 4.140103 3.770511 5.227324 2.789369 2.963028 3.457366 2.941773 4.141954 3.706170 1.092552 4.243778 2.172937 4.177936 5.909789 3.946567 3.314089 3.091701 4.959734 0.000000 2.357078 5.081261 4.420445 5.537502 4.175120 3.782010 4.799424 4.566304 5.660909 5.454260 1.092677 5.947920 2.169758 4.809109 5.889122 4.599652 4.069534 4.551254 6.361307 1.760494 0.000000 5.786992 5.248821 5.842803 7.313600 3.411327 4.674848 3.848059 2.149650 3.396405 1.083886 5.152949 2.153499 5.229842 6.046441 8.446223 5.434170 4.689336 2.475393 4.306183 4.308604 6.040740 0.000000 6.377583 4.556875 4.878570 6.408764 3.901788 5.403267 3.382434 3.400563 2.149105 2.156659 6.105504 1.083681 6.735685 5.163801 7.462235 5.888467 5.872758 4.297155 2.497696 5.117506 6.821126 2.487948 0.000000 3.791791 6.385944 6.240317 7.486546 4.560251 4.312528 5.634206 4.235089 6.323390 5.094840 2.155625 6.083992 1.095077 6.563229 8.118733 5.342623 4.001030 3.683897 7.260220 2.496747 2.511855 5.271306 6.893189 0.000000 3.050228 6.207599 6.364505 7.082631 4.616469 3.798357 5.760457 4.700940 6.762487 5.872542 2.172652 6.807453 1.093025 6.414354 7.706353 4.629323 3.381622 4.136587 7.678994 3.083420 2.515750 6.251775 7.760378 1.772930 0.000000 3.078096 5.451174 5.934478 6.835972 3.394454 2.953147 4.688927 3.127975 5.546701 4.289222 2.176601 5.377580 1.092303 5.950928 7.720703 3.950277 2.375341 2.412843 6.560472 2.540112 3.083945 4.593224 6.313602 1.765897 1.771789 0.000000 4.190914 2.339712 3.153203 1.009649 4.482652 4.265944 3.732093 5.854639 4.648878 6.491086 5.714291 5.984687 6.939014 2.021406 2.146131 3.641447 5.278688 6.587703 4.538860 5.682990 5.998035 7.573651 6.786740 7.811249 7.235900 6.964623 0.000000 4.367992 4.015274 2.931329 2.116414 5.677273 5.428340 5.055756 6.906138 5.834612 7.504408 5.420299 7.036389 6.862622 2.794269 1.092915 5.253264 6.422436 7.564391 5.713730 5.475745 5.173731 8.516244 7.769363 7.534791 7.081764 7.306752 2.797630 0.000000 5.488259 4.302528 3.869703 2.074530 6.402532 6.161773 5.600348 7.728066 6.327216 8.283592 6.819797 7.667455 8.201377 3.309520 1.088329 5.694015 7.179043 8.461011 6.019583 6.848112 6.737933 9.348302 8.356210 8.972761 8.404752 8.489288 2.317699 1.775967 0.000000 5.536301 4.012735 2.795191 2.105181 6.063788 6.195073 5.075500 7.236043 5.492187 7.545582 6.483396 6.771182 7.969768 2.742081 1.091034 5.975564 7.268870 8.075232 5.048870 6.264849 6.362888 8.563706 7.317051 8.582228 8.366394 8.294105 2.920992 1.776338 1.772207 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3545,-2.1045,.3311;1.3029,.8422,.8354;1.905,.4027,-1.3334;3.2308,-.2086,.421;-1.0791,.5875,.7371;-.9799,-.7449,1.4222;.0578,1.3394,.4269;-2.3209,1.12,.3712;-.0154,2.5733,-.2043;-2.417,2.353,-.2725;-1.583,-2.0573,-1.0358;-1.2637,3.0823,-.5604;-2.9945,-2.4706,-.6376;2.1393,.3324,-.1339;4.2381,-.879,-.3922;-.2616,-.7151,2.2428;-1.9488,-1.035,1.8275;-3.2183,.5556,.5987;.8974,3.1183,-.4115;-1.5709,-1.0526,-1.4649;-1.1734,-2.7372,-1.7867;-3.3903,2.7435,-.5464;-1.3311,4.043,-1.0572;-3.6515,-2.4319,-1.5128;-3.0111,-3.4894,-.242;-3.4102,-1.8013,.1189;3.2619,-.2921,1.4268;3.8273,-1.7642,-.8841;5.0553,-1.1825,.2594;4.6281,-.2017,-1.1535; 0.6349097 0.4636619 0.3098816 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= 728 RedAO= T EigKep= 1.04D-06 NBF= 728 NBsUse= 727 1.00D-06 EigRej= 6.68D-07 NBFU= 727 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= 811 810 811 811 811 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1031.87270966923 -1031.91728645747 -0.044576788242 -1031.91728041950 0.000006037975 -1031.91753698059 -0.000256561092 -1031.91755047788 -0.000013497288 -1031.91755359106 -0.000003113179 -1031.91755374153 -0.000000150476 -1031.91755375994 -0.000000018412 -1031.91755376119 -0.000000001249 -1031.91755376151 -0.000000000312 -1031.91755376138 0.000000000127 -1031.91755376 11 1.028340123478e+03 -4.692574935408e+03 1.498522479230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414225169 LenY= 1413555227 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. PT10368.700S 2024-09-17T04:11:07.000 -88.83523 -19.17744 -19.11085 -14.34560 -10.33010 -10.23943 -10.19731 -10.19652 -10.19148 -10.18847 -10.17932 -10.17844 -10.17791 -10.17572 -10.15447 -7.92020 -5.88383 -5.88057 -5.87464 -1.11879 -1.03077 -0.93790 -0.86738 -0.80888 -0.77108 -0.76042 -0.72338 -0.70775 -0.65719 -0.63501 -0.60983 -0.59066 -0.57591 -0.55523 -0.50730 -0.49930 -0.49007 -0.46819 -0.45855 -0.45532 -0.44473 -0.43328 -0.42999 -0.42170 -0.41234 -0.39826 -0.39517 -0.39043 -0.37689 -0.36953 -0.36085 -0.35460 -0.33898 -0.32367 -0.30577 -0.30445 -0.27360 -0.26045 -0.25295 -0.22520 -0.02656 -0.02056 0.00387 0.01003 0.01279 0.01938 0.02722 0.03019 0.03511 0.03875 0.03927 0.04429 0.05156 0.05467 0.06043 0.06655 0.06863 0.07291 0.07754 0.08048 0.08814 0.08977 0.09476 0.10050 0.10671 0.10843 0.11114 0.11702 0.11937 0.12416 0.12463 0.12935 0.13039 0.13889 0.14607 0.14982 0.15768 0.15930 0.16216 0.16459 0.17057 0.17470 0.17700 0.17808 0.18476 0.19055 0.19264 0.19445 0.19670 0.20082 0.20224 0.20551 0.20614 0.21361 0.21845 0.22220 0.22382 0.22684 0.22737 0.23234 0.23910 0.24099 0.24327 0.25007 0.25410 0.25938 0.26261 0.26834 0.26969 0.27167 0.27372 0.27760 0.28257 0.28912 0.29128 0.29981 0.30122 0.30680 0.31014 0.31461 0.31646 0.33058 0.33292 0.33714 0.34242 0.34774 0.34966 0.35003 0.35491 0.36196 0.36640 0.36844 0.37316 0.37628 0.38407 0.39125 0.39360 0.40028 0.40293 0.41228 0.41760 0.42484 0.43163 0.43583 0.44165 0.44786 0.45540 0.46017 0.46902 0.47243 0.47936 0.48660 0.49041 0.49278 0.49697 0.50697 0.51117 0.51568 0.52201 0.53603 0.53746 0.53953 0.54726 0.55489 0.55752 0.56579 0.56927 0.57733 0.58048 0.58311 0.58886 0.59332 0.59959 0.60132 0.60525 0.60597 0.61481 0.61534 0.62164 0.62783 0.63118 0.63899 0.64634 0.64769 0.65575 0.65967 0.66572 0.67446 0.67917 0.68665 0.69053 0.69262 0.69883 0.70300 0.70868 0.71438 0.71863 0.72363 0.72992 0.73417 0.74001 0.74474 0.74784 0.75695 0.76095 0.77338 0.78530 0.79869 0.79945 0.80111 0.81122 0.81898 0.82619 0.82933 0.84137 0.84358 0.85973 0.86368 0.86693 0.87465 0.88542 0.89145 0.90133 0.90748 0.92089 0.93352 0.93823 0.94759 0.95391 0.96167 0.96592 0.97395 0.99590 1.00437 1.01566 1.01913 1.02449 1.02961 1.04081 1.04126 1.04902 1.06036 1.06382 1.06783 1.08208 1.08866 1.08998 1.09573 1.10310 1.10764 1.10963 1.12117 1.12536 1.12978 1.13343 1.14196 1.14770 1.15618 1.15702 1.16768 1.17606 1.18425 1.18820 1.19660 1.19760 1.20662 1.21449 1.22121 1.22723 1.23161 1.24094 1.24212 1.24349 1.25453 1.26133 1.26611 1.26739 1.27352 1.27526 1.28071 1.28833 1.29608 1.30329 1.31097 1.31752 1.33027 1.33361 1.33771 1.34425 1.35340 1.36010 1.36690 1.37827 1.38345 1.39332 1.39685 1.40082 1.40432 1.41762 1.42048 1.42558 1.43699 1.44282 1.45212 1.45572 1.45707 1.46569 1.47402 1.47813 1.49469 1.49716 1.50700 1.51361 1.53323 1.53425 1.54128 1.54468 1.55228 1.56296 1.57418 1.58351 1.58594 1.60147 1.61358 1.62420 1.64141 1.65009 1.66693 1.68099 1.69236 1.70060 1.71281 1.71573 1.73944 1.74521 1.76301 1.78336 1.79106 1.80370 1.81491 1.83104 1.84450 1.85288 1.86455 1.87154 1.89086 1.90931 1.92244 1.93119 1.94308 1.95002 1.95598 1.96871 1.97348 1.98143 1.98902 2.00811 2.02822 2.04213 2.05342 2.05818 2.07052 2.07545 2.08617 2.09954 2.10448 2.11828 2.13404 2.14177 2.15083 2.16715 2.20311 2.21954 2.23028 2.23451 2.24195 2.28154 2.28501 2.30220 2.30977 2.32145 2.32893 2.37126 2.38196 2.40775 2.40985 2.42637 2.43874 2.45245 2.46923 2.47183 2.48514 2.49955 2.52687 2.53935 2.56556 2.57089 2.59366 2.64503 2.66891 2.68007 2.70640 2.71892 2.72540 2.74768 2.76489 2.76911 2.78266 2.78916 2.80559 2.81647 2.82333 2.83887 2.85610 2.86650 2.87231 2.88516 2.89107 2.89598 2.89738 2.91265 2.92336 2.93014 2.94729 2.95563 2.95888 2.97725 2.98713 2.98770 3.00543 3.02160 3.03966 3.04522 3.05337 3.07026 3.07910 3.09212 3.10129 3.11022 3.12787 3.14386 3.15163 3.16412 3.17811 3.18399 3.18780 3.20489 3.22842 3.24446 3.25222 3.25721 3.26924 3.27529 3.28076 3.28983 3.30141 3.31066 3.31686 3.32677 3.33375 3.33792 3.35185 3.35432 3.37799 3.38001 3.39193 3.40856 3.41287 3.41854 3.43032 3.45581 3.45972 3.47090 3.47970 3.49222 3.51141 3.54607 3.55292 3.56504 3.57514 3.58938 3.59605 3.59834 3.61656 3.62736 3.64851 3.65518 3.66133 3.69266 3.70014 3.71565 3.72114 3.74492 3.77507 3.78011 3.78152 3.80152 3.80642 3.82025 3.83325 3.85665 3.86349 3.88499 3.91807 3.93724 3.94502 3.97000 3.98637 4.02157 4.02886 4.08478 4.09133 4.09630 4.10569 4.12167 4.15444 4.16716 4.17928 4.19183 4.20954 4.22279 4.23183 4.26221 4.27945 4.29047 4.29779 4.30714 4.31321 4.31704 4.33152 4.33915 4.34153 4.34909 4.36703 4.37895 4.39291 4.39650 4.41183 4.42477 4.42928 4.43677 4.45625 4.46288 4.48452 4.49403 4.50977 4.51566 4.53060 4.55256 4.57723 4.58228 4.59051 4.60198 4.61933 4.62418 4.65587 4.66188 4.67047 4.67400 4.69900 4.71782 4.73458 4.76701 4.77114 4.80454 4.81542 4.83235 4.89341 4.90301 4.92313 4.93852 4.96762 4.98249 5.02558 5.09072 5.11170 5.12569 5.17943 5.22201 5.23948 5.29051 5.30155 5.34032 5.36722 5.39701 5.43489 5.49408 5.49701 5.52914 5.54689 5.57659 5.58396 5.62153 5.65590 5.72049 5.76482 5.76896 5.77390 5.78811 5.78971 5.80521 5.83881 5.86419 5.91192 5.93843 5.95891 5.99438 6.07596 6.13126 6.18453 6.24631 6.28412 6.39970 6.62727 6.65369 6.78355 6.99259 7.08998 7.09937 7.13927 7.15573 7.17182 7.18471 7.18860 7.23940 7.26493 7.28975 7.30436 7.31584 7.32050 7.33886 7.34460 7.36595 7.37055 7.37859 7.40947 7.42141 7.43785 7.46438 7.47914 7.50987 7.53943 7.59082 7.61211 7.64723 7.65591 7.68681 7.73591 7.78105 7.85038 7.86597 7.87299 7.90989 7.94782 7.95164 7.95674 7.97433 7.98309 8.04381 8.05504 8.08413 8.13653 8.18100 8.21538 8.22929 8.29532 8.30930 8.33091 8.37241 8.47239 8.49195 8.51105 8.76100 9.38490 10.37099 10.61035 10.78732 11.18677 11.33820 14.40981 14.44892 14.46771 14.48295 14.61713 14.68324 14.83576 14.97559 15.12468 15.18034 17.57883 17.93535 17.95069 24.05225 24.17362 24.36427 24.39827 24.45403 24.95751 24.99618 25.20667 25.37247 25.41630 25.79304 36.16581 50.24367 50.48480 189.48073 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 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.412759 -0.734849 -0.780380 -0.829412 1.425094 -0.325420 -0.144276 -0.425347 -0.114179 -0.637423 -0.253914 0.065170 -0.447638 1.123186 -0.092730 0.185748 0.153239 0.153158 0.160483 0.199436 0.164366 0.157018 0.157742 0.157971 0.161094 0.179847 0.267313 0.169354 0.157215 0.160892 -0.00000 -0.3737 -0.1946 2.9410 2.9710 -72.1300 -95.6551 -99.5123 -4.1203 8.9761 -0.1324 16.9691 -6.5559 -10.4132 -4.1203 8.9761 -0.1324 78.0024 30.9622 16.6272 3.6377 -19.8198 17.6231 4.0537 -13.3508 -26.4158 0.7713 -2263.4070 -1887.7396 -457.7116 -108.7458 57.9177 -6.9766 -16.4628 36.2573 4.3926 -733.1847 -514.4097 -402.2912 -16.8431 28.7545 2.1520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Ethiofencarb CONF16water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1031.9175538 RMSD=7.302e-09 Dipole=-0.2885765,0.177839,-1.1186615 Quadrupole=10.172376,-5.0852393,-5.0871367,-2.3821537,-9.2236607,2.6461703 PG=C01 [X(C11H15N1O2S1)] 0 0.3154164602 2.1434424527 -0.267764913 0 0.7935347914 -1.1570888583 -1.0178038994 0 1.8329812033 -1.0489559561 1.0235328851 0 3.001126995 -0.8250726097 -0.924502381 0 -1.32110319 -0.1336869774 -0.5385393498 0 -0.8882510536 1.1228661899 -1.2372408714 0 -0.4679306733 -1.2338053081 -0.4117341648 0 -2.5977749957 -0.24272374 0.0252072239 0 -0.8519007168 -2.4034453431 0.2290381461 0 -3.0007930254 -1.4045662669 0.6819760245 0 -0.6330762826 2.4380168478 1.2792961855 0 -2.128148757 -2.4876567291 0.7840589403 0 -1.868338857 3.3141535581 1.1115841898 0 1.8903943593 -1.0011238069 -0.1983779342 0 4.2867868191 -0.5667071775 -0.2874031987 0 -0.3561565474 0.8975622568 -2.1626216365 0 -1.7543267144 1.7367887922 -1.4826359803 0 -3.2782842442 0.5973266368 -0.0576156755 0 -0.1536013501 -3.2293374192 0.2892575022 0 -0.8920513856 1.4660796735 1.7058404735 0 0.090397195 2.9062123743 1.9511009108 0 -3.994403272 -1.4640363754 1.1109417085 0 -2.4360495586 -3.3951940466 1.2899611708 0 -2.3579903104 3.4519707969 2.0813480189 0 -1.603699107 4.299250469 0.7188341288 0 -2.5948319443 2.8582637857 0.4351983373 0 2.9038195536 -0.7071299767 -1.9225062331 0 4.2762934077 0.3792462544 0.2598860479 0 5.048227494 -0.5189313362 -1.0635382601 0 4.5396133756 -1.371503696 0.4045051292