Gaussian 16 GINC-VELLON ALCAMI Optimization Thiamethoxam CONF24 water EM64L-G16RevC.01 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 75 75 472 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C8H10ClN5O3S)] C1[X(C8H10ClN5O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 281.63529999999986 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6487,-1.4728,-.5649;-2.6115,-.4801,1.3462;1.0336,2.7457,-.8878;2.7457,-2.6974,.4222;1.951,-1.5032,-1.1693;1.0242,1.2866,.9224;2.7785,1.2108,-.5452;2.2882,-.6321,.8475;-2.2782,-.4851,-1.187;2.3409,-1.6245,-.0062;.8316,2.6608,.4971;2.0193,.5956,.3486;-.0449,.6222,1.6384;2.3581,2.4536,-1.1955;-1.1199,.1256,.7215;4.0331,.6765,-1.036;-1.1404,.0367,-.6328;-3.1162,-.7922,-.2678;-.1904,2.9599,.7138;1.5201,3.3211,1.0353;-.4522,1.336,2.3555;.3698,-.1968,2.2234;3.0398,3.2564,-.8928;2.4265,2.3165,-2.2751;4.4898,.0212,-.2999;4.7148,1.5093,-1.2037;3.9025,.1425,-1.9761;-.3468,.3532,-1.2918; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476324/Gau-3978763.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476324/" 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 Thiamethoxam CONF24 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.703 1.7269 1.7196 1.4022 1.3908 1.2241 1.2327 1.4513 1.3405 1.4481 1.3243 1.4643 1.4493 1.3101 1.3521 1.369 1.2812 1.0867 1.0953 1.4976 1.0906 1.0886 1.0958 1.0903 1.3573 1.0862 1.0893 1.089 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 88.7145 110.0625 117.4646 118.7725 121.542 121.9726 123.6106 114.2666 117.0877 110.149 121.3961 116.695 121.8426 109.1259 108.4053 110.9913 109.0889 110.0875 109.1016 118.3536 117.2437 123.8352 112.2935 107.4874 109.2483 110.5816 110.6679 106.3369 110.6915 112.1784 107.7704 108.6908 108.3611 109.0644 120.9843 108.9619 130.0473 110.9092 108.1823 111.6755 107.599 109.857 108.485 116.199 118.4094 125.3864 120.0233 124.001 115.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 28 -179.175 -0.0188 179.8897 -0.0106 -65.1629 176.1386 56.3318 49.5644 -72.0297 167.9007 176.9401 39.2016 157.4725 -82.8399 -124.142 -5.8712 113.8165 1.3376 173.0351 164.1922 -24.1103 79.826 -42.0123 -156.9978 -82.8115 155.3502 40.3646 -17.5009 171.3901 167.2126 -3.8964 -8.5256 115.0999 -126.502 167.1692 -69.2052 49.1929 -26.8434 -144.6286 96.0537 157.542 39.7567 -79.5609 171.2091 -11.7143 128.3213 -60.4786 -0.0528 -179.2649 -179.8595 0.0364 -170.4336 10.6088 -50.3758 130.6666 67.1909 -111.7667 0.0445 179.1944 179.0995 -1.7505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 472 A 759 490 1664.7679320408 28 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= 472 RedAO= T EigKep= 3.16D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Berny optimization. local minimum Step number 31 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00118 0.00435 0.00844 0.01284 0.01388 0.01496 0.02032 0.02073 0.02476 0.02592 0.02863 0.03377 0.03567 0.03962 0.05286 0.05942 0.06098 0.06583 0.06856 0.07161 0.07817 0.07901 0.07930 0.08038 0.10387 0.11321 0.11690 0.11945 0.12784 0.14014 0.15460 0.16041 0.16228 0.16334 0.19224 0.20952 0.21688 0.23438 0.23573 0.24657 0.25038 0.25221 0.25636 0.26431 0.27493 0.28734 0.29973 0.32221 0.32916 0.34055 0.34150 0.34366 0.34534 0.34780 0.34914 0.34928 0.35073 0.35245 0.35354 0.35702 0.36304 0.37087 0.38085 0.39237 0.41868 0.44109 0.45752 0.46144 0.49113 0.50297 0.53604 0.58210 0.65528 0.69844 0.73646 0.86514 0.90780 -2.94424052e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.27605 3.30757 3.29992 2.68125 2.65643 2.36728 2.37063 2.77091 2.55317 2.77174 2.51291 2.79704 2.76420 2.49977 2.59268 2.61541 2.43528 2.05186 2.06762 2.84500 2.06221 2.05852 2.06954 2.05970 2.57180 2.05580 2.06135 2.06184 2.03985 1.53892 1.91936 2.04461 2.08622 2.10039 2.12171 2.15604 2.00130 2.04127 1.92231 2.10699 2.03577 2.13968 1.90671 1.88229 1.92169 1.90694 1.91568 1.93009 2.08263 2.03450 2.15779 1.96102 1.86978 1.90199 1.93074 1.93003 1.86687 1.93134 1.94918 1.87470 1.89392 1.88844 1.92551 2.11668 1.90652 2.25997 1.92446 1.88515 1.92812 1.89509 1.91932 1.91105 2.03143 2.07519 2.17656 2.10111 2.15648 2.02559 -3.13766 -0.00161 -3.14112 0.00171 -1.13164 3.08072 0.97334 0.87851 -1.23336 2.93640 3.09895 0.66983 2.72523 -1.43881 -2.13245 -0.07706 2.04209 0.02804 3.03686 2.82742 -0.44693 1.55182 -0.57206 -2.58607 -1.23947 2.91984 0.90583 -0.28848 2.99580 2.95594 -0.04297 -0.17630 1.96802 -2.22577 2.87099 -1.26787 0.82152 -0.48961 -2.55788 1.63556 2.74837 0.68011 -1.40964 2.99937 -0.18324 2.25491 -1.02574 -0.00011 3.13882 -3.14156 -0.00125 2.96756 -0.16725 -1.22688 1.92150 0.83811 -2.29669 0.00135 -3.13740 3.13680 -0.00195 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 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 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00004 -0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00004 0.00001 -0.00007 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00012 -0.00008 0.00012 0.00004 -0.00004 -0.00007 -0.00007 -0.00020 -0.00020 -0.00019 0.00002 0.00013 0.00018 0.00015 0.00045 0.00050 0.00047 0.00004 -0.00011 -0.00027 -0.00041 -0.00003 -0.00005 -0.00001 0.00029 0.00027 0.00031 -0.00029 -0.00013 0.00002 0.00017 0.00035 0.00038 0.00032 0.00007 0.00010 0.00004 -0.00039 -0.00041 -0.00039 -0.00010 -0.00012 -0.00010 -0.00005 -0.00003 0.00006 -0.00010 -0.00008 -0.00000 -0.00007 0.00001 -0.00027 -0.00032 -0.00027 -0.00033 -0.00028 -0.00034 0.00010 0.00002 0.00015 0.00007 -0.00001 -0.00004 -0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00007 -0.00001 0.00001 -0.00001 0.00003 -0.00005 -0.00003 0.00000 -0.00001 -0.00000 0.00004 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00003 0.00001 0.00002 0.00004 0.00001 -0.00004 -0.00003 0.00001 0.00005 0.00004 -0.00009 0.00002 -0.00004 -0.00005 0.00004 0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00006 0.00003 -0.00004 0.00001 -0.00008 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00007 -0.00001 -0.00006 0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00022 0.00009 -0.00011 -0.00005 -0.00006 -0.00010 -0.00004 -0.00001 0.00003 0.00002 -0.00006 0.00013 0.00012 0.00016 0.00012 0.00011 0.00015 -0.00015 -0.00007 -0.00014 -0.00006 0.00003 -0.00004 -0.00006 0.00003 -0.00005 -0.00006 0.00011 0.00002 -0.00005 -0.00014 -0.00004 -0.00009 -0.00007 0.00010 0.00006 0.00008 -0.00014 -0.00011 -0.00012 -0.00029 -0.00026 -0.00027 -0.00015 -0.00020 0.00014 0.00022 0.00007 -0.00000 0.00006 0.00000 -0.00001 0.00015 0.00007 0.00023 0.00005 0.00021 -0.00011 -0.00003 -0.00026 -0.00017 -0.00001 -0.00004 -0.00004 0.00005 -0.00004 -0.00003 -0.00002 -0.00005 0.00007 0.00007 -0.00001 0.00005 -0.00001 0.00005 -0.00006 -0.00003 0.00002 -0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00006 0.00002 -0.00005 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00005 0.00002 -0.00007 0.00003 -0.00000 -0.00006 0.00005 0.00000 -0.00002 -0.00004 0.00000 0.00003 0.00007 0.00001 -0.00004 0.00003 -0.00006 -0.00001 0.00004 -0.00000 0.00002 -0.00005 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00010 0.00001 0.00001 -0.00002 -0.00010 -0.00017 -0.00011 -0.00021 -0.00017 -0.00017 -0.00003 0.00026 0.00030 0.00031 0.00057 0.00061 0.00062 -0.00011 -0.00017 -0.00041 -0.00047 -0.00001 -0.00010 -0.00007 0.00031 0.00023 0.00025 -0.00018 -0.00011 -0.00003 0.00004 0.00031 0.00029 0.00026 0.00017 0.00016 0.00012 -0.00053 -0.00052 -0.00051 -0.00039 -0.00038 -0.00037 -0.00020 -0.00023 0.00020 0.00013 -0.00000 -0.00000 -0.00002 0.00001 -0.00028 -0.00017 -0.00020 -0.00009 -0.00023 -0.00012 -0.00001 -0.00001 -0.00010 -0.00010 3.27604 3.30753 3.29989 2.68130 2.65639 2.36725 2.37061 2.77086 2.55324 2.77181 2.51290 2.79709 2.76419 2.49981 2.59262 2.61538 2.43530 2.05185 2.06762 2.84503 2.06221 2.05852 2.06954 2.05970 2.57183 2.05581 2.06134 2.06184 2.03985 1.53895 1.91931 2.04455 2.08624 2.10034 2.12174 2.15603 2.00127 2.04127 1.92232 2.10705 2.03579 2.13961 1.90674 1.88228 1.92163 1.90699 1.91568 1.93006 2.08258 2.03450 2.15783 1.96109 1.86979 1.90195 1.93077 1.92996 1.86686 1.93137 1.94917 1.87472 1.89387 1.88844 1.92550 2.11672 1.90651 2.25994 1.92446 1.88515 1.92815 1.89508 1.91932 1.91102 2.03143 2.07521 2.17654 2.10113 2.15648 2.02557 -3.13756 -0.00160 -3.14111 0.00170 -1.13174 3.08055 0.97323 0.87831 -1.23353 2.93623 3.09891 0.67009 2.72553 -1.43851 -2.13188 -0.07644 2.04271 0.02792 3.03669 2.82701 -0.44741 1.55182 -0.57215 -2.58614 -1.23915 2.92006 0.90608 -0.28866 2.99568 2.95591 -0.04293 -0.17599 1.96832 -2.22551 2.87117 -1.26771 0.82164 -0.49015 -2.55840 1.63505 2.74798 0.67973 -1.41001 2.99916 -0.18347 2.25511 -1.02561 -0.00011 3.13881 -3.14158 -0.00124 2.96728 -0.16742 -1.22708 1.92141 0.83789 -2.29682 0.00134 -3.13741 3.13670 -0.00205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001445 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.416380e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7336 1.7503 1.7462 1.4189 1.4057 1.2527 1.2545 1.4663 1.3511 1.4667 1.3298 1.4801 1.4628 1.3228 1.372 1.384 1.2887 1.0858 1.0941 1.5055 1.0913 1.0893 1.0952 1.0899 1.3609 1.0879 1.0908 1.0911 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 88.1738 109.9712 117.1475 119.5317 120.3435 121.565 123.5319 114.6663 116.956 110.1402 120.7218 116.6411 122.5948 109.2462 107.8471 110.1045 109.2596 109.7604 110.5857 119.3257 116.5682 123.6325 112.3581 107.1307 108.9763 110.6234 110.5824 106.9637 110.6574 111.6797 107.4124 108.5137 108.1995 110.3237 121.2766 109.2357 129.4867 110.2634 108.0112 110.473 108.5808 109.9687 109.495 116.3923 118.8998 124.7077 120.385 123.5571 116.0579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D59 D60 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 -179.7744 -0.0922 -179.973 0.0983 -64.8381 176.5123 55.7682 50.3351 -70.6664 168.2434 177.5565 38.3784 156.144 -82.4379 -122.1806 -4.4149 117.0031 1.6063 173.9994 161.9995 -25.6074 88.9129 -32.7764 -148.1707 -71.0163 167.2944 51.9001 -16.5288 171.6464 169.3631 -2.4617 -10.1012 112.7594 -127.5273 164.4958 -72.6436 47.0698 -28.0528 -146.5555 93.7108 157.4702 38.9675 -80.7661 171.8511 -10.4988 129.197 -58.7707 -0.0062 179.8411 -179.9981 -0.0719 170.0287 -9.5825 -70.2951 110.0938 48.0204 -131.5908 0.0775 -179.7599 179.7255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0323351515 PCM SMD-Coulomb. 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5.921020 0.000000 6.051089 4.860608 4.400795 2.179147 0.000000 6.551293 4.112002 2.352608 4.421346 3.671086 0.000000 7.736373 5.835757 2.373785 4.073507 2.911350 2.313787 0.000000 6.741336 4.537233 4.034812 2.192083 2.260854 2.316445 2.381518 0.000000 2.671332 2.585960 4.719129 5.395644 4.050604 4.324469 5.254379 4.800786 0.000000 6.418216 4.729653 4.683586 1.252709 1.254484 3.359590 2.931976 1.322819 4.605077 0.000000 7.231308 5.005566 1.418859 5.757041 4.683646 1.466302 2.675595 3.650970 4.854457 4.612743 0.000000 6.873247 4.691491 2.686954 3.426759 2.634014 1.351081 1.329776 1.371987 4.580383 2.297302 2.404857 0.000000 5.585587 2.840104 3.507631 4.518320 4.088206 1.466741 3.641946 2.761777 3.791234 3.670170 2.534076 2.445195 0.000000 8.104508 6.372449 1.405722 5.478311 4.005715 2.789640 1.480128 3.735136 5.476473 4.280588 2.313365 2.453507 4.178991 0.000000 4.137704 1.750292 3.850445 4.559492 3.784676 2.469384 4.177873 3.312275 2.332851 3.721478 3.335938 3.106614 1.505509 4.630863 0.000000 8.601180 6.897830 3.681947 3.914699 2.956549 3.678971 1.462752 2.899163 6.199059 3.018019 4.120370 2.461084 4.902949 2.477403 5.354191 0.000000 3.866197 2.546610 3.497860 4.775795 3.410024 2.951569 4.028360 3.713458 1.384017 3.803199 3.511387 3.299452 2.593165 4.269238 1.360938 5.122144 0.000000 1.733611 1.746245 5.658450 5.609801 4.721534 4.821670 6.084182 5.180676 1.288695 5.028700 5.518684 5.193638 3.914753 6.455036 2.432712 7.045830 2.191911 0.000000 6.878436 4.695651 2.033821 6.439876 5.355009 2.092679 3.696336 4.395342 4.664287 5.322685 1.085797 3.272350 2.561282 3.243521 3.191874 5.154535 3.431543 5.226412 0.000000 8.275750 5.905230 2.068219 6.236000 5.368565 2.105227 2.942991 4.061204 5.935412 5.155174 1.094135 2.862784 3.229807 2.539663 4.285190 4.250382 4.579568 6.557480 1.792070 0.000000 5.972861 3.175324 3.794089 5.570899 5.156358 2.070060 4.382541 3.758910 4.353358 4.746383 2.604356 3.305146 1.091277 4.671355 2.148209 5.728161 3.236532 4.374514 2.263264 3.158368 0.000000 5.893448 3.010173 4.382484 4.024846 4.147212 2.092141 3.996554 2.480674 4.404194 3.431420 3.375277 2.684396 1.089321 4.819961 2.146222 5.061810 3.339023 4.327959 3.541073 3.870803 1.752478 0.000000 9.122937 7.231094 2.076736 6.161544 4.911257 3.356076 2.102273 4.345530 6.513064 5.033031 2.679916 3.105313 4.804730 1.095151 5.483475 2.822632 5.263478 7.448078 3.623968 2.437593 5.159329 5.378575 0.000000 8.198648 6.834128 2.020155 5.770259 4.027128 3.670011 2.094396 4.332952 5.538400 4.582640 3.238568 3.180971 4.959451 1.089947 5.142339 2.621822 4.507801 6.645863 4.038533 3.577401 5.520619 5.626391 1.793463 0.000000 8.815838 6.963118 4.471591 3.313286 3.017480 3.915317 2.103661 2.572476 6.591412 2.688104 4.629181 2.626693 4.986688 3.380037 5.549543 1.087884 5.524146 7.285981 5.660179 4.688828 5.853550 4.907434 3.635374 3.676442 0.000000 9.570205 7.836072 3.934708 4.942546 4.024858 4.315400 2.077559 3.857691 7.089393 4.095075 4.461262 3.263134 5.662935 2.561459 6.223961 1.090817 5.975851 7.990259 5.524497 4.377330 6.374096 5.873462 2.507431 2.641283 1.769075 0.000000 8.304055 6.965952 4.030773 3.883924 2.556550 4.242230 2.108680 3.328778 5.934002 3.019038 4.698472 3.011834 5.344224 2.911122 5.502502 1.091077 5.039970 6.859903 5.652894 5.013084 6.245047 5.554472 3.471921 2.665061 1.784561 1.781771 0.000000 4.777657 3.600702 2.649445 4.879597 3.173998 2.749341 3.330881 3.647959 2.127133 3.751003 3.032400 2.929865 2.945735 3.358622 2.165703 4.425269 1.079440 3.188000 3.137484 4.094862 3.595488 3.779625 4.394247 3.483072 4.999693 5.187427 4.307538 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7777,.269,-.8717;2.6679,-.2522,1.2246;-2.0832,-2.2602,-.8822;-1.0782,3.3517,.716;-1.0168,2.0078,-.9983;-1.3596,-1.0514,1.0019;-2.9355,-.0981,-.3986;-1.6095,1.2511,1.048;2.229,-.394,-1.3199;-1.2409,2.2135,.2187;-1.8184,-2.3537,.5086;-1.9559,.0471,.4888;-.0518,-.9465,1.6576;-3.1541,-1.3782,-1.1088;1.0596,-.6754,.6789;-3.7923,1.0008,-.8435;1.0384,-.6948,-.6817;3.1483,-.1475,-.451;-1.0305,-3.0876,.6487;-2.7237,-2.6543,1.0445;.1203,-1.887,2.1838;-.0962,-.1631,2.4133;-4.1062,-1.8034,-.774;-3.1867,-1.1727,-2.1787;-3.8744,1.7542,-.063;-4.7855,.5954,-1.0412;-3.3944,1.4502,-1.7547;.1691,-.9228,-1.2797; 0.5874312 0.2219285 0.1940579 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= 487 487 487 487 487 MxSgAt= 28 MxSgA2= 28. 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= 472 RedAO= T EigKep= 3.47D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 487 487 487 487 487 MxSgAt= 28 MxSgA2= 28. 1 -2.04028095e+00 -4.99112087e+00 1.48657184e+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 17 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014611529 -0.006552256 -0.003848538 -0.004470237 -0.000981232 0.015744229 -0.008628870 0.005448044 -0.009016684 0.012258834 -0.031884165 0.011069725 -0.008001465 0.001996281 -0.029276290 0.000027730 0.000777203 0.004068980 0.004374540 -0.001030696 -0.002275422 0.003040010 0.001536102 0.015536779 0.000366718 -0.000629124 -0.013866253 -0.002655689 0.013979122 0.005840908 -0.005072385 0.007565403 0.010520246 -0.000786675 0.006246540 -0.000113507 -0.003621207 -0.001542883 0.006524181 0.008414360 0.003942930 -0.007260969 0.004914832 0.001464050 0.001169980 0.007560147 -0.002370850 -0.001675811 0.009289621 0.004591383 -0.004052818 -0.001695191 -0.000927142 0.001770703 -0.000366619 -0.000361667 -0.001057899 0.001539028 -0.000231826 -0.001131401 -0.000522076 0.000721595 0.000226963 0.000454355 -0.000941438 -0.000259525 -0.000191924 0.000668140 0.001346738 -0.000822555 -0.000386951 -0.000652572 -0.000670671 -0.001460841 0.001148399 0.000764310 0.001643913 -0.000288118 -0.002003441 -0.001585174 -0.001241310 0.001116050 0.000305540 0.001049286 0.031884165 0.007194340 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1668.87647055340 -1668.87647433819 -0.000003784794 -1668.87647431787 0.000000020318 -1668.87647439220 -0.000000074322 -1668.87647439632 -0.000000004127 -1668.87647439674 -0.000000000413 -1668.87647439691 -0.000000000172 -1668.87647439682 0.000000000094 -1668.87647440 8 1.664142955761e+03 -7.264520819352e+03 2.266178269220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324131428 LenY= 11323890838 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) PT52109.100S Thu Sep 5 01:55:03 2024 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.584390 -0.284599 -0.181977 -0.203506 -0.184267 0.277757 -0.068817 0.010446 -0.033736 -0.243479 -0.208368 -0.226775 -1.038700 -0.052900 1.232668 -0.257514 -0.728912 -0.588468 0.232593 0.220860 0.241892 0.260379 0.211888 0.222825 0.203621 0.193489 0.215189 0.194022 -0.00000 -101.58340 -88.90642 -19.16686 -19.14544 -19.14272 -14.56923 -14.38595 -14.37992 -14.34951 -14.34019 -10.32473 -10.30161 -10.27423 -10.27205 -10.23674 -10.22903 -10.21624 -10.20869 -9.49771 -7.99248 -7.26262 -7.25240 -7.25204 -5.95544 -5.95176 -5.94815 -1.23169 -1.10410 -1.04161 -1.02644 -1.00028 -0.96396 -0.94393 -0.88406 -0.83582 -0.77950 -0.76387 -0.74321 -0.72570 -0.69633 -0.65023 -0.60340 -0.58756 -0.58259 -0.57212 -0.55022 -0.53819 -0.53108 -0.52060 -0.51146 -0.49987 -0.49185 -0.47957 -0.46240 -0.45668 -0.45001 -0.44660 -0.43236 -0.41478 -0.40808 -0.40474 -0.38438 -0.36853 -0.35653 -0.35025 -0.34330 -0.32303 -0.31576 -0.31336 -0.31049 -0.30342 -0.28576 -0.27722 -0.27047 -0.25507 -0.06963 -0.05098 -0.02070 -0.01762 -0.00263 0.00439 0.01589 0.01816 0.02261 0.02703 0.03859 0.04122 0.04345 0.04704 0.05378 0.05658 0.06098 0.06701 0.06774 0.07499 0.07794 0.08321 0.09025 0.09216 0.09664 0.09972 0.10296 0.10392 0.11355 0.11922 0.12022 0.12421 0.12897 0.13390 0.13817 0.14361 0.14734 0.15040 0.15353 0.15576 0.15883 0.16589 0.17012 0.17175 0.17711 0.17826 0.18025 0.18691 0.18839 0.19143 0.19906 0.20025 0.20692 0.21336 0.21503 0.21725 0.21977 0.22663 0.22747 0.22870 0.23769 0.24143 0.24309 0.24802 0.25197 0.25370 0.25829 0.26314 0.26605 0.26855 0.27228 0.27452 0.28047 0.28425 0.29064 0.29200 0.29864 0.30329 0.30780 0.30910 0.31705 0.31946 0.32295 0.32547 0.33078 0.33510 0.33858 0.34262 0.34762 0.35742 0.36354 0.36802 0.37489 0.37994 0.38560 0.39057 0.39492 0.39741 0.40626 0.41822 0.42021 0.43128 0.43721 0.44346 0.45953 0.46687 0.47176 0.48239 0.48715 0.49042 0.49537 0.51009 0.51842 0.52610 0.53857 0.54899 0.55128 0.56645 0.57678 0.58317 0.59569 0.60225 0.60706 0.61875 0.64038 0.65122 0.66057 0.66584 0.66821 0.68066 0.69328 0.69449 0.69937 0.70826 0.71235 0.72190 0.72674 0.73007 0.73765 0.75401 0.75842 0.76471 0.76984 0.77254 0.80007 0.81310 0.81494 0.82857 0.83266 0.84165 0.84797 0.85340 0.86823 0.87631 0.88069 0.89082 0.90262 0.91084 0.91573 0.92577 0.93498 0.93736 0.94302 0.94517 0.94809 0.95934 0.97847 0.98106 1.00159 1.01436 1.02391 1.03150 1.05362 1.06649 1.07333 1.08236 1.10033 1.11504 1.14769 1.15253 1.16358 1.17296 1.18497 1.19510 1.20145 1.21151 1.22449 1.23776 1.24487 1.25074 1.26733 1.27984 1.28549 1.30329 1.33370 1.34323 1.35790 1.36414 1.37287 1.38028 1.39367 1.42511 1.42952 1.44546 1.46168 1.46738 1.48403 1.51809 1.53352 1.54395 1.56165 1.56765 1.57447 1.57662 1.59331 1.60298 1.60756 1.63253 1.63841 1.65620 1.67113 1.68357 1.68785 1.70582 1.70923 1.72150 1.72837 1.73863 1.74723 1.75537 1.77096 1.78509 1.79013 1.80488 1.81158 1.81642 1.81801 1.84219 1.84842 1.86660 1.87398 1.88668 1.89479 1.90040 1.93985 1.94219 1.95844 1.97054 2.01405 2.02201 2.02734 2.06004 2.07858 2.09645 2.11952 2.14996 2.15587 2.17326 2.17772 2.20007 2.21987 2.23331 2.24683 2.25172 2.27506 2.28341 2.30874 2.34029 2.37536 2.38983 2.41223 2.43297 2.43682 2.45320 2.45606 2.46966 2.47650 2.48755 2.50894 2.52717 2.54306 2.54543 2.56618 2.58331 2.59980 2.61629 2.62069 2.64959 2.65764 2.67121 2.68663 2.71800 2.72626 2.73640 2.74687 2.77748 2.78071 2.80889 2.81440 2.82103 2.83040 2.85147 2.85941 2.86375 2.89076 2.90917 2.91314 2.93032 2.95536 2.97229 2.97935 3.00304 3.00909 3.02586 3.04654 3.05106 3.06469 3.08399 3.15550 3.16116 3.18468 3.21075 3.23467 3.27185 3.27951 3.31559 3.33290 3.41157 3.49193 3.50948 3.53512 3.55837 3.62356 3.64449 3.68128 3.71229 3.73066 3.75594 3.77050 3.78120 3.79967 3.81510 3.84767 3.86914 3.87889 3.93177 3.99572 4.02603 4.03397 4.05503 4.08218 4.11341 4.25023 4.39221 4.45670 4.52917 4.78880 4.82482 4.88300 4.95607 5.02681 5.04593 5.10884 5.11795 5.13608 5.16019 5.20856 5.40004 5.67153 5.84331 6.19924 7.96894 9.76247 17.28193 17.44324 17.48958 23.68237 23.71945 23.79663 23.85503 23.85967 23.90556 23.94658 24.11737 25.81538 25.94347 26.53802 35.34673 35.46515 35.59235 35.61823 35.64782 49.90269 49.90627 49.98086 189.13759 215.75296 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.610659 -0.158597 -0.175630 -0.210853 -0.173443 0.225752 -0.075115 0.040015 -0.018696 -0.268480 -0.208326 -0.181715 -0.934181 -0.062759 1.152165 -0.271426 -0.945461 -0.563878 0.232417 0.224744 0.250725 0.247757 0.218115 0.227292 0.204857 0.195658 0.216429 0.201974 -0.00000 -3.17399609e+00 -4.84270244e+00 1.18651029e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0675 -12.3089 3.0158 15.0230 -91.0960 -138.4244 -119.9883 13.6682 14.5755 -10.7962 25.4069 -21.9215 -3.4854 13.6682 14.5755 -10.7962 -154.7126 -108.2723 6.5584 3.1944 -13.4403 -21.4827 -18.5601 -18.9708 5.2495 10.0402 -4372.6109 -1809.1766 -789.4287 86.2425 149.6924 122.9612 -98.2191 70.4551 -21.4850 -1046.1718 -950.3267 -416.9187 -26.6882 1.3446 31.8842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1668.8764744 7.993E-9 9.444E-6 4.7924817,-4.1568947,-0.635587,20.4442734,-12.5763441,1.8004152 C01 [X(C8H10Cl1N5O3S1)] 1.156957 5.6264054 1.3924213 -0.000000592 0.000000905 0.000013749 0.000005674 0.000010314 -0.000006404 0.000005420 -0.000000770 -0.000022771 -0.000001761 0.000010564 0.000005976 -0.000002422 0.000005892 0.000013265 0.000011916 0.000024683 0.000004142 -0.000008834 -0.000014702 0.000006371 -0.000004135 0.000022247 0.000002827 0.000007962 0.000005286 0.000009811 0.000005319 -0.000026232 -0.000005031 0.000001688 -0.000007751 0.000009468 0.000019623 -0.000015849 -0.000012749 -0.000006049 0.000007323 -0.000001435 -0.000007297 0.000006834 -0.000007615 -0.000018688 -0.000011062 0.000024618 -0.000000830 -0.000001683 -0.000008371 -0.000006117 -0.000010494 -0.000012882 -0.000002031 -0.000004610 0.000018942 0.000004879 0.000003782 -0.000005181 0.000002490 0.000003567 -0.000011243 0.000000701 0.000007586 0.000002444 0.000003309 0.000003489 -0.000001203 -0.000001986 -0.000002982 -0.000006518 -0.000001504 -0.000004152 -0.000004003 0.000003027 0.000000761 0.000000957 -0.000004792 -0.000004625 -0.000008139 -0.000001922 -0.000008750 -0.000000738 -0.000003048 0.000000431 0.000001711 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2424,-2.0888,-.7165;-2.3573,-.8998,1.3206;1.1173,2.8839,-.8369;2.438,-2.7539,.3997;1.755,-1.4543,-1.2107;1.0361,1.3982,.9855;2.7601,1.1956,-.5445;2.1482,-.6298,.8574;-2.1753,-.4746,-1.2237;2.1207,-1.6177,-.0218;.9295,2.7995,.567;1.9711,.6408,.371;-.0861,.7657,1.6867;2.4261,2.4946,-1.1705;-1.0721,.1363,.739;3.9398,.5346,-1.102;-1.1501,.2296,-.6165;-2.8712,-1.0985,-.3364;-.0677,3.1656,.792;1.685,3.3985,1.0842;-.5688,1.5402,2.2851;.3038,.0236,2.3823;3.1638,3.2364,-.8468;2.4637,2.3705,-2.2527;4.3548,-.1666,-.3811;4.6877,1.3003,-1.3121;3.6841,.0123,-2.0252;-.4753,.8039,-1.2329; Gaussian 16 GINC-VELLON ALCAMI Optimization Thiamethoxam CONF24 water EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2424,-2.0888,-.7165;-2.3573,-.8998,1.3206;1.1173,2.8839,-.8369;2.4379,-2.7539,.3997;1.755,-1.4543,-1.2107;1.0361,1.3982,.9855;2.7601,1.1956,-.5445;2.1482,-.6298,.8574;-2.1753,-.4746,-1.2237;2.1207,-1.6177,-.0218;.9295,2.7995,.567;1.9711,.6408,.371;-.0861,.7657,1.6867;2.4261,2.4946,-1.1705;-1.0721,.1363,.739;3.9398,.5346,-1.102;-1.1501,.2296,-.6165;-2.8712,-1.0985,-.3364;-.0677,3.1656,.792;1.685,3.3985,1.0842;-.5688,1.5402,2.2851;.3038,.0236,2.3823;3.1638,3.2364,-.8468;2.4637,2.3705,-2.2527;4.3548,-.1666,-.3811;4.6877,1.3003,-1.3121;3.6841,.0123,-2.0252;-.4753,.8039,-1.2329; Optimization Thiamethoxam CONF24 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7336 1.7503 1.7462 1.4189 1.4057 1.2527 1.2545 1.4663 1.3511 1.4667 1.3298 1.4801 1.4628 1.3228 1.372 1.384 1.2887 1.0858 1.0941 1.5055 1.0913 1.0893 1.0952 1.0899 1.3609 1.0879 1.0908 1.0911 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 88.1738 109.9712 117.1475 119.5317 120.3435 121.565 123.5319 114.6663 116.956 110.1402 120.7218 116.6411 122.5948 109.2462 107.8471 110.1045 109.2596 109.7604 110.5857 119.3257 116.5682 123.6325 112.3581 107.1307 108.9763 110.6234 110.5824 106.9637 110.6574 111.6797 107.4124 108.5137 108.1995 110.3237 121.2766 109.2357 129.4867 110.2634 108.0112 110.473 108.5808 109.9687 109.495 116.3923 118.8998 124.7077 120.385 123.5571 116.0579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D60 D61 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 28 -179.7744 -0.0922 -179.973 0.0983 -64.8381 176.5123 55.7682 50.3351 -70.6664 168.2434 177.5565 38.3784 156.144 -82.4379 -122.1806 -4.4149 117.0031 1.6063 173.9994 161.9995 -25.6074 88.9129 -32.7764 -148.1707 -71.0163 167.2944 51.9001 -16.5288 171.6464 169.3631 -2.4617 -10.1012 112.7594 -127.5273 164.4958 -72.6436 47.0698 -28.0528 -146.5555 93.7108 157.4702 38.9675 -80.7661 171.8511 -10.4988 129.197 -58.7707 -0.0062 179.8411 -179.9981 -0.0719 170.0287 -9.5825 -70.2951 110.0938 48.0204 -131.5908 0.0775 -179.7599 179.7255 -0.1119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00178 0.00290 0.00508 0.00692 0.01013 0.01142 0.01318 0.01530 0.02180 0.02463 0.03868 0.03922 0.04228 0.04937 0.05253 0.05588 0.05951 0.05974 0.06042 0.06267 0.06797 0.07298 0.08266 0.08779 0.09248 0.09945 0.10935 0.11577 0.11732 0.12953 0.13005 0.14605 0.14880 0.16416 0.17308 0.17461 0.18385 0.19843 0.19896 0.20318 0.21315 0.21758 0.22301 0.22964 0.24171 0.26274 0.26458 0.26977 0.27214 0.28520 0.29006 0.30663 0.30768 0.32287 0.32844 0.33456 0.33796 0.33893 0.34177 0.34382 0.34690 0.34748 0.35396 0.35923 0.36658 0.36942 0.38292 0.40016 0.42456 0.43145 0.48892 0.49538 0.52910 0.55079 0.56819 0.64469 0.69391 Angle between quadratic step and forces= 75.97 degrees. 1 2 0.00064292 0.00000031 0.00000028 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.27605 3.30757 3.29992 2.68125 2.65643 2.36728 2.37063 2.77091 2.55317 2.77174 2.51291 2.79704 2.76420 2.49977 2.59268 2.61541 2.43528 2.05186 2.06762 2.84500 2.06221 2.05852 2.06954 2.05970 2.57180 2.05580 2.06135 2.06184 2.03985 1.53892 1.91936 2.04461 2.08622 2.10039 2.12171 2.15604 2.00130 2.04127 1.92231 2.10699 2.03577 2.13968 1.90671 1.88229 1.92169 1.90694 1.91568 1.93009 2.08263 2.03450 2.15779 1.96102 1.86978 1.90199 1.93074 1.93003 1.86687 1.93134 1.94918 1.87470 1.89392 1.88844 1.92551 2.11668 1.90652 2.25997 1.92446 1.88515 1.92812 1.89509 1.91932 1.91105 2.03143 2.07519 2.17656 2.10111 2.15648 2.02559 -3.13766 -0.00161 -3.14112 0.00171 -1.13164 3.08072 0.97334 0.87851 -1.23336 2.93640 3.09895 0.66983 2.72523 -1.43881 -2.13245 -0.07706 2.04209 0.02804 3.03686 2.82742 -0.44693 1.55182 -0.57206 -2.58607 -1.23947 2.91984 0.90583 -0.28848 2.99580 2.95594 -0.04297 -0.17630 1.96802 -2.22577 2.87099 -1.26787 0.82152 -0.48961 -2.55788 1.63556 2.74837 0.68011 -1.40964 2.99937 -0.18324 2.25491 -1.02574 -0.00011 3.13882 -3.14156 -0.00125 2.96756 -0.16725 -1.22688 1.92150 0.83811 -2.29669 0.00135 -3.13740 3.13680 -0.00195 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 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 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00070 -0.00004 -0.00013 -0.00011 0.00046 0.00037 0.00039 -0.00008 -0.00005 -0.00024 -0.00020 0.00020 0.00017 0.00015 0.00034 0.00031 0.00029 -0.00111 -0.00109 -0.00108 -0.00126 -0.00124 -0.00123 -0.00034 -0.00043 0.00037 0.00034 -0.00002 0.00005 -0.00004 0.00001 -0.00038 -0.00026 -0.00028 -0.00017 -0.00031 -0.00019 0.00002 -0.00006 -0.00008 -0.00016 -0.00001 -0.00006 -0.00005 0.00009 -0.00004 -0.00004 -0.00003 -0.00008 0.00010 0.00008 -0.00003 0.00006 0.00001 0.00007 -0.00008 -0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00001 0.00004 0.00002 -0.00002 -0.00000 0.00000 0.00003 -0.00010 -0.00009 0.00004 -0.00009 0.00004 -0.00002 0.00000 0.00003 0.00000 0.00005 0.00000 -0.00005 0.00002 0.00002 -0.00008 0.00005 0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00010 0.00001 -0.00006 0.00002 -0.00008 0.00001 0.00002 -0.00000 0.00003 -0.00006 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00008 -0.00001 0.00005 0.00000 -0.00020 -0.00028 -0.00023 -0.00012 -0.00006 -0.00009 -0.00009 0.00036 0.00042 0.00044 0.00084 0.00091 0.00093 -0.00021 -0.00024 -0.00067 -0.00070 -0.00004 -0.00013 -0.00011 0.00046 0.00037 0.00039 -0.00008 -0.00005 -0.00024 -0.00020 0.00020 0.00017 0.00015 0.00034 0.00031 0.00029 -0.00111 -0.00109 -0.00108 -0.00126 -0.00124 -0.00123 -0.00034 -0.00043 0.00037 0.00034 -0.00002 0.00005 -0.00004 0.00001 -0.00038 -0.00026 -0.00028 -0.00017 -0.00031 -0.00019 0.00002 -0.00006 -0.00008 -0.00016 3.27604 3.30751 3.29988 2.68135 2.65639 2.36723 2.37060 2.77083 2.55328 2.77182 2.51288 2.79710 2.76422 2.49984 2.59259 2.61537 2.43530 2.05184 2.06761 2.84503 2.06222 2.05852 2.06954 2.05970 2.57184 2.05582 2.06133 2.06184 2.03985 1.53895 1.91925 2.04452 2.08626 2.10030 2.12175 2.15601 2.00131 2.04130 1.92231 2.10704 2.03578 2.13963 1.90673 1.88230 1.92160 1.90699 1.91569 1.93007 2.08259 2.03449 2.15783 1.96112 1.86979 1.90193 1.93076 1.92995 1.86688 1.93136 1.94918 1.87473 1.89386 1.88844 1.92552 2.11670 1.90651 2.25996 1.92443 1.88512 1.92817 1.89510 1.91933 1.91103 2.03143 2.07521 2.17654 2.10113 2.15648 2.02558 -3.13757 -0.00162 -3.14107 0.00172 -1.13183 3.08044 0.97311 0.87839 -1.23342 2.93631 3.09885 0.67019 2.72565 -1.43837 -2.13161 -0.07615 2.04302 0.02783 3.03663 2.82675 -0.44763 1.55179 -0.57219 -2.58618 -1.23900 2.92021 0.90621 -0.28856 2.99575 2.95571 -0.04317 -0.17610 1.96819 -2.22562 2.87134 -1.26756 0.82181 -0.49072 -2.55897 1.63448 2.74712 0.67887 -1.41086 2.99902 -0.18367 2.25529 -1.02540 -0.00013 3.13887 3.14159 -0.00124 2.96718 -0.16751 -1.22716 1.92133 0.83780 -2.29689 0.00137 -3.13746 3.13672 -0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.002799 0.000643 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.638780e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1665.3497651131 28 28 28 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 -0.0330691821 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.019479 0.000000 7.312255 5.571691 0.000000 6.805555 5.223009 5.921020 0.000000 6.051089 4.860608 4.400795 2.179147 0.000000 6.551293 4.112002 2.352608 4.421346 3.671086 0.000000 7.736373 5.835757 2.373785 4.073507 2.911350 2.313787 0.000000 6.741336 4.537233 4.034812 2.192083 2.260854 2.316445 2.381518 0.000000 2.671332 2.585960 4.719129 5.395644 4.050604 4.324469 5.254379 4.800786 0.000000 6.418216 4.729653 4.683586 1.252709 1.254484 3.359590 2.931976 1.322819 4.605077 0.000000 7.231308 5.005566 1.418859 5.757041 4.683646 1.466302 2.675595 3.650970 4.854457 4.612743 0.000000 6.873247 4.691491 2.686954 3.426759 2.634014 1.351081 1.329776 1.371987 4.580383 2.297302 2.404857 0.000000 5.585587 2.840104 3.507631 4.518320 4.088206 1.466741 3.641946 2.761777 3.791234 3.670170 2.534076 2.445195 0.000000 8.104508 6.372449 1.405722 5.478311 4.005715 2.789640 1.480128 3.735136 5.476473 4.280588 2.313365 2.453507 4.178991 0.000000 4.137704 1.750292 3.850445 4.559492 3.784676 2.469384 4.177873 3.312275 2.332851 3.721478 3.335938 3.106614 1.505509 4.630863 0.000000 8.601180 6.897830 3.681947 3.914699 2.956549 3.678971 1.462752 2.899163 6.199059 3.018019 4.120370 2.461084 4.902949 2.477403 5.354191 0.000000 3.866197 2.546610 3.497860 4.775795 3.410024 2.951569 4.028360 3.713458 1.384017 3.803199 3.511387 3.299452 2.593165 4.269238 1.360938 5.122144 0.000000 1.733611 1.746245 5.658450 5.609801 4.721534 4.821670 6.084182 5.180676 1.288695 5.028700 5.518684 5.193638 3.914753 6.455036 2.432712 7.045830 2.191911 0.000000 6.878436 4.695651 2.033821 6.439876 5.355009 2.092679 3.696336 4.395342 4.664287 5.322685 1.085797 3.272350 2.561282 3.243521 3.191874 5.154535 3.431543 5.226412 0.000000 8.275750 5.905230 2.068219 6.236000 5.368565 2.105227 2.942991 4.061204 5.935412 5.155174 1.094135 2.862784 3.229807 2.539663 4.285190 4.250382 4.579568 6.557480 1.792070 0.000000 5.972861 3.175324 3.794089 5.570899 5.156358 2.070060 4.382541 3.758910 4.353358 4.746383 2.604356 3.305146 1.091277 4.671355 2.148209 5.728161 3.236532 4.374514 2.263264 3.158368 0.000000 5.893448 3.010173 4.382484 4.024846 4.147212 2.092141 3.996554 2.480674 4.404194 3.431420 3.375277 2.684396 1.089321 4.819961 2.146222 5.061810 3.339023 4.327959 3.541073 3.870803 1.752478 0.000000 9.122937 7.231094 2.076736 6.161544 4.911257 3.356076 2.102273 4.345530 6.513064 5.033031 2.679916 3.105313 4.804730 1.095151 5.483475 2.822632 5.263478 7.448078 3.623968 2.437593 5.159329 5.378575 0.000000 8.198648 6.834128 2.020155 5.770259 4.027128 3.670011 2.094396 4.332952 5.538400 4.582640 3.238568 3.180971 4.959451 1.089947 5.142339 2.621822 4.507801 6.645863 4.038533 3.577401 5.520619 5.626391 1.793463 0.000000 8.815838 6.963118 4.471591 3.313286 3.017480 3.915317 2.103661 2.572476 6.591412 2.688104 4.629181 2.626693 4.986688 3.380037 5.549543 1.087884 5.524146 7.285981 5.660179 4.688828 5.853550 4.907434 3.635374 3.676442 0.000000 9.570205 7.836072 3.934708 4.942546 4.024858 4.315400 2.077559 3.857691 7.089393 4.095075 4.461262 3.263134 5.662935 2.561459 6.223961 1.090817 5.975851 7.990259 5.524497 4.377330 6.374096 5.873462 2.507431 2.641283 1.769075 0.000000 8.304055 6.965952 4.030773 3.883924 2.556550 4.242230 2.108680 3.328778 5.934002 3.019038 4.698472 3.011834 5.344224 2.911122 5.502502 1.091077 5.039970 6.859903 5.652894 5.013084 6.245047 5.554472 3.471921 2.665061 1.784561 1.781771 0.000000 4.777657 3.600702 2.649445 4.879597 3.173998 2.749341 3.330881 3.647959 2.127133 3.751003 3.032400 2.929865 2.945735 3.358622 2.165703 4.425269 1.079440 3.188000 3.137484 4.094862 3.595488 3.779625 4.394247 3.483072 4.999693 5.187427 4.307538 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7777,.269,-.8717;2.6679,-.2522,1.2246;-2.0832,-2.2602,-.8822;-1.0782,3.3517,.716;-1.0168,2.0078,-.9983;-1.3596,-1.0514,1.0019;-2.9355,-.0981,-.3986;-1.6095,1.2511,1.048;2.229,-.394,-1.3199;-1.2409,2.2135,.2187;-1.8184,-2.3537,.5086;-1.9559,.0471,.4888;-.0518,-.9465,1.6576;-3.1541,-1.3782,-1.1088;1.0596,-.6754,.6789;-3.7923,1.0008,-.8435;1.0384,-.6948,-.6817;3.1483,-.1475,-.451;-1.0305,-3.0876,.6487;-2.7237,-2.6543,1.0445;.1203,-1.887,2.1838;-.0962,-.1631,2.4133;-4.1062,-1.8034,-.774;-3.1867,-1.1727,-2.1787;-3.8744,1.7542,-.063;-4.7855,.5954,-1.0412;-3.3944,1.4502,-1.7547;.1691,-.9228,-1.2797; 0.5874312 0.2219285 0.1940579 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= 472 RedAO= T EigKep= 3.47D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 487 487 487 487 487 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87647439684 -1668.87647440 1 1.664142958560e+03 -7.264520825361e+03 2.266178272431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324131428 LenY= 11323890838 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8653 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6289661949. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 111628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.42D-14 1.15D-09 XBig12= 1.93D+02 5.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.42D-14 1.15D-09 XBig12= 7.85D+01 1.20D+00. 84 vectors produced by pass 2 Test12= 3.42D-14 1.15D-09 XBig12= 8.86D-01 1.07D-01. 84 vectors produced by pass 3 Test12= 3.42D-14 1.15D-09 XBig12= 8.11D-03 8.68D-03. 84 vectors produced by pass 4 Test12= 3.42D-14 1.15D-09 XBig12= 2.72D-05 5.25D-04. 80 vectors produced by pass 5 Test12= 3.42D-14 1.15D-09 XBig12= 5.10D-08 2.51D-05. 42 vectors produced by pass 6 Test12= 3.42D-14 1.15D-09 XBig12= 8.69D-11 9.10D-07. 3 vectors produced by pass 7 Test12= 3.42D-14 1.15D-09 XBig12= 1.43D-13 4.96D-08. 2 vectors produced by pass 8 Test12= 3.42D-14 1.15D-09 XBig12= 2.64D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 6.21D-15 Solved reduced A of dimension 547 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.113 23.176 232.507 7.586 -3.069 240.724 275.109 25.899 243.571 8.288 -2.170 290.906 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14263.400S Thu Sep 5 02:25:31 2024 -101.58340 -88.90642 -19.16686 -19.14544 -19.14272 -14.56923 -14.38595 -14.37992 -14.34951 -14.34019 -10.32473 -10.30161 -10.27423 -10.27205 -10.23674 -10.22903 -10.21624 -10.20869 -9.49771 -7.99248 -7.26262 -7.25240 -7.25204 -5.95544 -5.95176 -5.94815 -1.23169 -1.10410 -1.04161 -1.02644 -1.00028 -0.96396 -0.94393 -0.88406 -0.83582 -0.77950 -0.76387 -0.74321 -0.72570 -0.69633 -0.65023 -0.60340 -0.58756 -0.58259 -0.57212 -0.55022 -0.53819 -0.53108 -0.52060 -0.51146 -0.49987 -0.49185 -0.47957 -0.46240 -0.45668 -0.45001 -0.44660 -0.43236 -0.41478 -0.40808 -0.40474 -0.38438 -0.36853 -0.35653 -0.35025 -0.34330 -0.32303 -0.31576 -0.31336 -0.31049 -0.30342 -0.28576 -0.27722 -0.27047 -0.25507 -0.06963 -0.05098 -0.02070 -0.01762 -0.00263 0.00439 0.01589 0.01816 0.02261 0.02703 0.03859 0.04122 0.04345 0.04704 0.05378 0.05658 0.06098 0.06701 0.06774 0.07499 0.07794 0.08321 0.09025 0.09216 0.09664 0.09972 0.10296 0.10392 0.11355 0.11922 0.12022 0.12421 0.12897 0.13390 0.13817 0.14361 0.14734 0.15040 0.15353 0.15576 0.15883 0.16589 0.17012 0.17175 0.17711 0.17826 0.18025 0.18691 0.18839 0.19143 0.19906 0.20025 0.20692 0.21336 0.21503 0.21725 0.21977 0.22663 0.22747 0.22870 0.23769 0.24143 0.24309 0.24802 0.25197 0.25370 0.25829 0.26314 0.26605 0.26855 0.27228 0.27452 0.28047 0.28425 0.29064 0.29200 0.29864 0.30329 0.30780 0.30910 0.31705 0.31946 0.32295 0.32547 0.33078 0.33510 0.33858 0.34262 0.34762 0.35742 0.36354 0.36802 0.37489 0.37994 0.38560 0.39057 0.39492 0.39741 0.40626 0.41822 0.42021 0.43128 0.43721 0.44346 0.45953 0.46687 0.47176 0.48239 0.48715 0.49042 0.49537 0.51009 0.51842 0.52610 0.53857 0.54899 0.55128 0.56645 0.57678 0.58317 0.59569 0.60225 0.60706 0.61875 0.64038 0.65122 0.66057 0.66584 0.66821 0.68066 0.69328 0.69449 0.69937 0.70826 0.71235 0.72190 0.72674 0.73007 0.73765 0.75401 0.75842 0.76471 0.76984 0.77254 0.80007 0.81310 0.81494 0.82857 0.83266 0.84165 0.84797 0.85340 0.86823 0.87631 0.88069 0.89082 0.90262 0.91084 0.91573 0.92577 0.93498 0.93736 0.94302 0.94517 0.94809 0.95934 0.97847 0.98106 1.00159 1.01436 1.02391 1.03150 1.05362 1.06649 1.07333 1.08236 1.10033 1.11504 1.14769 1.15253 1.16358 1.17296 1.18497 1.19510 1.20145 1.21151 1.22449 1.23776 1.24487 1.25074 1.26733 1.27984 1.28549 1.30329 1.33370 1.34323 1.35790 1.36414 1.37287 1.38028 1.39367 1.42511 1.42952 1.44546 1.46168 1.46738 1.48403 1.51809 1.53352 1.54395 1.56165 1.56765 1.57447 1.57662 1.59331 1.60298 1.60756 1.63253 1.63841 1.65620 1.67113 1.68357 1.68785 1.70582 1.70923 1.72150 1.72837 1.73863 1.74723 1.75537 1.77096 1.78509 1.79013 1.80488 1.81158 1.81642 1.81801 1.84219 1.84842 1.86660 1.87398 1.88668 1.89479 1.90040 1.93985 1.94219 1.95844 1.97054 2.01405 2.02201 2.02734 2.06004 2.07858 2.09645 2.11952 2.14996 2.15587 2.17326 2.17772 2.20007 2.21987 2.23331 2.24683 2.25172 2.27506 2.28341 2.30874 2.34029 2.37536 2.38983 2.41223 2.43297 2.43682 2.45320 2.45606 2.46966 2.47650 2.48755 2.50894 2.52717 2.54306 2.54543 2.56618 2.58331 2.59980 2.61629 2.62069 2.64959 2.65764 2.67121 2.68663 2.71800 2.72626 2.73640 2.74687 2.77748 2.78071 2.80889 2.81440 2.82103 2.83040 2.85147 2.85941 2.86375 2.89076 2.90917 2.91314 2.93032 2.95536 2.97229 2.97935 3.00304 3.00909 3.02586 3.04654 3.05106 3.06469 3.08399 3.15550 3.16116 3.18468 3.21075 3.23467 3.27185 3.27951 3.31559 3.33290 3.41157 3.49193 3.50948 3.53512 3.55837 3.62356 3.64449 3.68128 3.71229 3.73066 3.75594 3.77050 3.78120 3.79967 3.81510 3.84767 3.86914 3.87889 3.93177 3.99572 4.02603 4.03397 4.05503 4.08218 4.11341 4.25023 4.39221 4.45670 4.52917 4.78880 4.82482 4.88300 4.95607 5.02681 5.04593 5.10884 5.11795 5.13608 5.16019 5.20856 5.40004 5.67153 5.84331 6.19924 7.96894 9.76247 17.28193 17.44324 17.48958 23.68237 23.71945 23.79663 23.85503 23.85967 23.90556 23.94658 24.11737 25.81538 25.94347 26.53802 35.34673 35.46515 35.59235 35.61823 35.64782 49.90269 49.90627 49.98086 189.13759 215.75296 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.610659 -0.158598 -0.175630 -0.210854 -0.173443 0.225753 -0.075116 0.040016 -0.018696 -0.268479 -0.208325 -0.181715 -0.934180 -0.062759 1.152165 -0.271426 -0.945460 -0.563877 0.232417 0.224744 0.250725 0.247757 0.218115 0.227292 0.204857 0.195658 0.216429 0.201974 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O O N N N N N C C C C C C C C 0.610659 -0.158598 -0.175630 -0.210854 -0.173443 0.225753 -0.075116 0.040016 -0.018696 -0.268479 0.248835 -0.181715 -0.435699 0.382649 1.152165 0.345518 -0.743487 -0.563877 -0.00000 -3.17399631e+00 -4.84270527e+00 1.18650980e+00 2.62113304e+02 2.31757939e+01 2.32506924e+02 7.58599931e+00 -3.06918904e+00 2.40723556e+02 -7.2373 -0.0016 -0.0010 0.0014 2.9736 17.1482 21.7924 34.9428 55.8188 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8003 34.6637 55.7224 79.0835 96.8105 97.1898 115.5181 127.8028 168.2900 187.5027 215.7010 279.3116 286.4519 294.7628 324.9433 331.6897 376.1012 392.0249 431.5520 455.5335 480.4770 511.1991 556.0406 598.2723 610.0035 623.9728 636.6491 685.1769 729.4645 754.1971 777.6318 790.3068 866.2874 876.4170 921.4774 994.8612 999.7247 1012.7714 1029.6667 1061.9089 1091.9039 1109.2054 1126.2559 1150.8950 1166.5819 1190.9715 1213.2990 1239.5348 1279.6645 1285.8332 1311.2591 1319.6775 1332.0783 1357.0694 1362.3371 1383.8933 1412.0076 1448.5665 1454.4585 1462.8455 1473.1522 1483.0155 1490.1092 1497.5862 1512.6980 1544.2736 1582.0172 1625.0541 3039.4207 3054.6207 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1668.8764744 6.783E-9 9.416E-6 0.2027069 0.2191519 -1668.6573225 -1668.6563784 -1668.7205382 4.7924875,-4.1569077,-0.6355798,20.4442854,-12.576332,1.8004239 C01 [X(C8H10Cl1N5O3S1)] 1.1569561 5.6264082 1.392421 -0.7655165 -0.5030145 -0.2192935 -0.5236973 -0.3840598 -0.1500436 -0.296847 -0.1902477 -0.1698556 -0.0385906 -0.1664438 -0.0310974 -0.1804098 0.0991127 0.0464023 -0.210506 -0.0495751 -0.3929158 -0.9845789 0.1655446 0.2056497 0.0762908 -0.8883182 -0.0141917 0.263411 0.168066 -0.9839982 -0.5749018 0.4132646 -0.182095 0.4852314 -2.2567105 0.4368302 -0.1901219 0.4220837 -0.7823998 -0.5036712 0.0477692 -0.4457407 0.081815 -0.8020919 0.0825361 -0.3475751 -0.3050064 -1.7570018 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2424,-2.0888,-.7165;-2.3573,-.8998,1.3206;1.1173,2.8839,-.8369;2.438,-2.7539,.3997;1.755,-1.4543,-1.2107;1.0361,1.3982,.9855;2.7601,1.1956,-.5445;2.1482,-.6298,.8574;-2.1753,-.4746,-1.2237;2.1207,-1.6177,-.0218;.9295,2.7995,.567;1.9711,.6408,.371;-.0861,.7657,1.6867;2.4261,2.4946,-1.1705;-1.0721,.1363,.739;3.9398,.5346,-1.102;-1.1501,.2296,-.6165;-2.8712,-1.0985,-.3364;-.0677,3.1656,.792;1.685,3.3985,1.0842;-.5688,1.5402,2.2851;.3038,.0236,2.3823;3.1638,3.2364,-.8468;2.4637,2.3705,-2.2527;4.3548,-.1666,-.3811;4.6877,1.3003,-1.3121;3.6841,.0123,-2.0252;-.4753,.8039,-1.2329; Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2424,-2.0888,-.7165;-2.3573,-.8998,1.3206;1.1173,2.8839,-.8369;2.4379,-2.7539,.3997;1.755,-1.4543,-1.2107;1.0361,1.3982,.9855;2.7601,1.1956,-.5445;2.1482,-.6298,.8574;-2.1753,-.4746,-1.2237;2.1207,-1.6177,-.0218;.9295,2.7995,.567;1.9711,.6408,.371;-.0861,.7657,1.6867;2.4261,2.4946,-1.1705;-1.0721,.1363,.739;3.9398,.5346,-1.102;-1.1501,.2296,-.6165;-2.8712,-1.0985,-.3364;-.0677,3.1656,.792;1.685,3.3985,1.0842;-.5688,1.5402,2.2851;.3038,.0236,2.3823;3.1638,3.2364,-.8468;2.4637,2.3705,-2.2527;4.3548,-.1666,-.3811;4.6877,1.3003,-1.3121;3.6841,.0123,-2.0252;-.4753,.8039,-1.2329; 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 Thiamethoxam CONF24 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1665.3497651131 28 28 28 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 -0.0330691821 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.019479 0.000000 7.312255 5.571691 0.000000 6.805555 5.223009 5.921020 0.000000 6.051089 4.860608 4.400795 2.179147 0.000000 6.551293 4.112002 2.352608 4.421346 3.671086 0.000000 7.736373 5.835757 2.373785 4.073507 2.911350 2.313787 0.000000 6.741336 4.537233 4.034812 2.192083 2.260854 2.316445 2.381518 0.000000 2.671332 2.585960 4.719129 5.395644 4.050604 4.324469 5.254379 4.800786 0.000000 6.418216 4.729653 4.683586 1.252709 1.254484 3.359590 2.931976 1.322819 4.605077 0.000000 7.231308 5.005566 1.418859 5.757041 4.683646 1.466302 2.675595 3.650970 4.854457 4.612743 0.000000 6.873247 4.691491 2.686954 3.426759 2.634014 1.351081 1.329776 1.371987 4.580383 2.297302 2.404857 0.000000 5.585587 2.840104 3.507631 4.518320 4.088206 1.466741 3.641946 2.761777 3.791234 3.670170 2.534076 2.445195 0.000000 8.104508 6.372449 1.405722 5.478311 4.005715 2.789640 1.480128 3.735136 5.476473 4.280588 2.313365 2.453507 4.178991 0.000000 4.137704 1.750292 3.850445 4.559492 3.784676 2.469384 4.177873 3.312275 2.332851 3.721478 3.335938 3.106614 1.505509 4.630863 0.000000 8.601180 6.897830 3.681947 3.914699 2.956549 3.678971 1.462752 2.899163 6.199059 3.018019 4.120370 2.461084 4.902949 2.477403 5.354191 0.000000 3.866197 2.546610 3.497860 4.775795 3.410024 2.951569 4.028360 3.713458 1.384017 3.803199 3.511387 3.299452 2.593165 4.269238 1.360938 5.122144 0.000000 1.733611 1.746245 5.658450 5.609801 4.721534 4.821670 6.084182 5.180676 1.288695 5.028700 5.518684 5.193638 3.914753 6.455036 2.432712 7.045830 2.191911 0.000000 6.878436 4.695651 2.033821 6.439876 5.355009 2.092679 3.696336 4.395342 4.664287 5.322685 1.085797 3.272350 2.561282 3.243521 3.191874 5.154535 3.431543 5.226412 0.000000 8.275750 5.905230 2.068219 6.236000 5.368565 2.105227 2.942991 4.061204 5.935412 5.155174 1.094135 2.862784 3.229807 2.539663 4.285190 4.250382 4.579568 6.557480 1.792070 0.000000 5.972861 3.175324 3.794089 5.570899 5.156358 2.070060 4.382541 3.758910 4.353358 4.746383 2.604356 3.305146 1.091277 4.671355 2.148209 5.728161 3.236532 4.374514 2.263264 3.158368 0.000000 5.893448 3.010173 4.382484 4.024846 4.147212 2.092141 3.996554 2.480674 4.404194 3.431420 3.375277 2.684396 1.089321 4.819961 2.146222 5.061810 3.339023 4.327959 3.541073 3.870803 1.752478 0.000000 9.122937 7.231094 2.076736 6.161544 4.911257 3.356076 2.102273 4.345530 6.513064 5.033031 2.679916 3.105313 4.804730 1.095151 5.483475 2.822632 5.263478 7.448078 3.623968 2.437593 5.159329 5.378575 0.000000 8.198648 6.834128 2.020155 5.770259 4.027128 3.670011 2.094396 4.332952 5.538400 4.582640 3.238568 3.180971 4.959451 1.089947 5.142339 2.621822 4.507801 6.645863 4.038533 3.577401 5.520619 5.626391 1.793463 0.000000 8.815838 6.963118 4.471591 3.313286 3.017480 3.915317 2.103661 2.572476 6.591412 2.688104 4.629181 2.626693 4.986688 3.380037 5.549543 1.087884 5.524146 7.285981 5.660179 4.688828 5.853550 4.907434 3.635374 3.676442 0.000000 9.570205 7.836072 3.934708 4.942546 4.024858 4.315400 2.077559 3.857691 7.089393 4.095075 4.461262 3.263134 5.662935 2.561459 6.223961 1.090817 5.975851 7.990259 5.524497 4.377330 6.374096 5.873462 2.507431 2.641283 1.769075 0.000000 8.304055 6.965952 4.030773 3.883924 2.556550 4.242230 2.108680 3.328778 5.934002 3.019038 4.698472 3.011834 5.344224 2.911122 5.502502 1.091077 5.039970 6.859903 5.652894 5.013084 6.245047 5.554472 3.471921 2.665061 1.784561 1.781771 0.000000 4.777657 3.600702 2.649445 4.879597 3.173998 2.749341 3.330881 3.647959 2.127133 3.751003 3.032400 2.929865 2.945735 3.358622 2.165703 4.425269 1.079440 3.188000 3.137484 4.094862 3.595488 3.779625 4.394247 3.483072 4.999693 5.187427 4.307538 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7777,.269,-.8717;2.6679,-.2522,1.2246;-2.0832,-2.2602,-.8822;-1.0782,3.3517,.716;-1.0168,2.0078,-.9983;-1.3596,-1.0514,1.0019;-2.9355,-.0981,-.3986;-1.6095,1.2511,1.048;2.229,-.394,-1.3199;-1.2409,2.2135,.2187;-1.8184,-2.3537,.5086;-1.9559,.0471,.4888;-.0518,-.9465,1.6576;-3.1541,-1.3782,-1.1088;1.0596,-.6754,.6789;-3.7923,1.0008,-.8435;1.0384,-.6948,-.6817;3.1483,-.1475,-.451;-1.0305,-3.0876,.6487;-2.7237,-2.6543,1.0445;.1203,-1.887,2.1838;-.0962,-.1631,2.4133;-4.1062,-1.8034,-.774;-3.1867,-1.1727,-2.1787;-3.8744,1.7542,-.063;-4.7855,.5954,-1.0412;-3.3944,1.4502,-1.7547;.1691,-.9228,-1.2797; 0.5874312 0.2219285 0.1940579 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= 472 RedAO= T EigKep= 3.47D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 487 487 487 487 487 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87647439680 -1668.87647439673 0.000000000068 -1668.87647440 2 1.664142956545e+03 -7.264520827891e+03 2.266178276976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324131428 LenY= 11323890838 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. PT284.500S Thu Sep 5 02:26:08 2024 -101.58340 -88.90642 -19.16686 -19.14544 -19.14272 -14.56923 -14.38595 -14.37992 -14.34951 -14.34019 -10.32473 -10.30161 -10.27423 -10.27205 -10.23674 -10.22903 -10.21624 -10.20869 -9.49771 -7.99248 -7.26262 -7.25240 -7.25204 -5.95544 -5.95176 -5.94815 -1.23169 -1.10410 -1.04161 -1.02644 -1.00028 -0.96396 -0.94393 -0.88406 -0.83582 -0.77950 -0.76387 -0.74321 -0.72570 -0.69633 -0.65023 -0.60340 -0.58756 -0.58259 -0.57212 -0.55022 -0.53819 -0.53108 -0.52060 -0.51146 -0.49987 -0.49185 -0.47957 -0.46240 -0.45668 -0.45001 -0.44660 -0.43236 -0.41478 -0.40808 -0.40474 -0.38438 -0.36853 -0.35653 -0.35025 -0.34330 -0.32303 -0.31576 -0.31336 -0.31049 -0.30342 -0.28576 -0.27722 -0.27047 -0.25507 -0.06963 -0.05098 -0.02070 -0.01762 -0.00263 0.00439 0.01589 0.01816 0.02261 0.02703 0.03859 0.04122 0.04345 0.04704 0.05378 0.05658 0.06098 0.06701 0.06774 0.07499 0.07794 0.08321 0.09025 0.09216 0.09664 0.09972 0.10296 0.10392 0.11355 0.11922 0.12022 0.12421 0.12897 0.13390 0.13817 0.14361 0.14734 0.15040 0.15353 0.15576 0.15883 0.16589 0.17012 0.17175 0.17711 0.17826 0.18025 0.18691 0.18839 0.19143 0.19906 0.20025 0.20692 0.21336 0.21503 0.21725 0.21977 0.22663 0.22747 0.22870 0.23769 0.24143 0.24309 0.24802 0.25197 0.25370 0.25829 0.26314 0.26605 0.26855 0.27228 0.27452 0.28047 0.28425 0.29064 0.29200 0.29864 0.30329 0.30780 0.30910 0.31705 0.31946 0.32295 0.32547 0.33078 0.33510 0.33858 0.34262 0.34762 0.35742 0.36354 0.36802 0.37489 0.37994 0.38560 0.39057 0.39492 0.39741 0.40626 0.41822 0.42021 0.43128 0.43721 0.44346 0.45953 0.46687 0.47176 0.48239 0.48715 0.49042 0.49537 0.51009 0.51842 0.52610 0.53857 0.54899 0.55128 0.56645 0.57678 0.58317 0.59569 0.60225 0.60706 0.61875 0.64038 0.65122 0.66057 0.66584 0.66821 0.68066 0.69328 0.69449 0.69937 0.70826 0.71235 0.72190 0.72674 0.73007 0.73765 0.75401 0.75842 0.76471 0.76984 0.77254 0.80007 0.81310 0.81494 0.82857 0.83266 0.84165 0.84797 0.85340 0.86823 0.87631 0.88069 0.89082 0.90262 0.91084 0.91573 0.92577 0.93498 0.93736 0.94302 0.94517 0.94809 0.95934 0.97847 0.98106 1.00159 1.01436 1.02391 1.03150 1.05362 1.06649 1.07333 1.08236 1.10033 1.11504 1.14769 1.15253 1.16358 1.17296 1.18497 1.19510 1.20145 1.21151 1.22449 1.23776 1.24487 1.25074 1.26733 1.27984 1.28549 1.30329 1.33370 1.34323 1.35790 1.36414 1.37287 1.38028 1.39367 1.42511 1.42952 1.44546 1.46168 1.46738 1.48403 1.51809 1.53352 1.54395 1.56165 1.56765 1.57447 1.57662 1.59331 1.60298 1.60756 1.63253 1.63841 1.65620 1.67113 1.68357 1.68785 1.70582 1.70923 1.72150 1.72837 1.73863 1.74723 1.75537 1.77096 1.78509 1.79013 1.80488 1.81158 1.81642 1.81801 1.84219 1.84842 1.86660 1.87398 1.88668 1.89479 1.90040 1.93985 1.94219 1.95844 1.97054 2.01405 2.02201 2.02734 2.06004 2.07858 2.09645 2.11952 2.14996 2.15587 2.17326 2.17772 2.20007 2.21987 2.23331 2.24683 2.25172 2.27506 2.28341 2.30874 2.34029 2.37536 2.38983 2.41223 2.43297 2.43682 2.45320 2.45606 2.46966 2.47650 2.48755 2.50894 2.52717 2.54306 2.54543 2.56618 2.58331 2.59980 2.61629 2.62069 2.64959 2.65764 2.67121 2.68663 2.71800 2.72626 2.73640 2.74687 2.77748 2.78071 2.80889 2.81440 2.82103 2.83040 2.85147 2.85941 2.86375 2.89076 2.90917 2.91314 2.93032 2.95536 2.97229 2.97935 3.00304 3.00909 3.02586 3.04654 3.05106 3.06469 3.08399 3.15550 3.16116 3.18468 3.21075 3.23467 3.27185 3.27951 3.31559 3.33290 3.41157 3.49193 3.50948 3.53512 3.55837 3.62356 3.64449 3.68128 3.71229 3.73066 3.75594 3.77050 3.78120 3.79967 3.81510 3.84767 3.86914 3.87889 3.93177 3.99572 4.02603 4.03397 4.05503 4.08218 4.11341 4.25023 4.39221 4.45670 4.52917 4.78880 4.82482 4.88300 4.95607 5.02681 5.04593 5.10884 5.11795 5.13608 5.16019 5.20856 5.40004 5.67153 5.84331 6.19924 7.96894 9.76247 17.28193 17.44324 17.48958 23.68237 23.71945 23.79663 23.85503 23.85967 23.90556 23.94658 24.11737 25.81538 25.94347 26.53802 35.34673 35.46515 35.59235 35.61823 35.64782 49.90269 49.90627 49.98086 189.13759 215.75296 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.610659 -0.158597 -0.175630 -0.210854 -0.173443 0.225752 -0.075115 0.040016 -0.018696 -0.268480 -0.208326 -0.181715 -0.934181 -0.062759 1.152165 -0.271426 -0.945461 -0.563878 0.232417 0.224744 0.250725 0.247757 0.218115 0.227292 0.204857 0.195658 0.216429 0.201974 -0.00000 -8.0675 -12.3089 3.0158 15.0230 -91.0960 -138.4244 -119.9883 13.6682 14.5755 -10.7962 25.4069 -21.9215 -3.4854 13.6682 14.5755 -10.7962 -154.7126 -108.2724 6.5584 3.1944 -13.4403 -21.4827 -18.5601 -18.9708 5.2495 10.0402 -4372.6109 -1809.1767 -789.4287 86.2425 149.6923 122.9612 -98.2191 70.4551 -21.4850 -1046.1718 -950.3267 -416.9187 -26.6883 1.3446 31.8842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction Thiamethoxam CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8764744 RMSD=9.061e-09 Dipole=1.1569568,5.6264062,1.3924212 Quadrupole=4.7924837,-4.1568995,-0.6355841,20.4442765,-12.5763414,1.8004178 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -4.2424145574 -2.0888399336 -0.7165054136 0 -2.3572823574 -0.8998073219 1.3205838444 0 1.1172611136 2.8839328516 -0.8368675908 0 2.4379502951 -2.7538902015 0.3997459342 0 1.7549928954 -1.4543359485 -1.2106601811 0 1.0361318913 1.3982345193 0.9854619395 0 2.7600525874 1.1955657194 -0.5444511243 0 2.1481660816 -0.6297960162 0.857432905 0 -2.1753101813 -0.4745682434 -1.2236739933 0 2.1206796367 -1.6177161905 -0.0218327736 0 0.9294953035 2.7994978635 0.5669751928 0 1.9711082857 0.6407979995 0.371028581 0 -0.0861442763 0.7657434106 1.6867334778 0 2.4261301498 2.494551351 -1.1704798427 0 -1.0721113236 0.1363285313 0.7389652921 0 3.9398464786 0.5345787275 -1.1019698091 0 -1.150113291 0.2295982589 -0.6165300601 0 -2.8712363557 -1.0984685476 -0.336448478 0 -0.0676637784 3.1655756278 0.7919536682 0 1.6850068525 3.3985347288 1.0841683388 0 -0.5688355901 1.5402438169 2.2851009833 0 0.3037923994 0.023583297 2.3822685602 0 3.1638397738 3.2364214555 -0.8467980434 0 2.4636934765 2.3705382912 -2.2526969498 0 4.3547727296 -0.1666306347 -0.3811142306 0 4.6877345762 1.3003348405 -1.3121212739 0 3.6841239843 0.0122921396 -2.0251560264 0 -0.4752773587 0.8039071492 -1.2329366087 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2424,-2.0888,-.7165;-2.3573,-.8998,1.3206;1.1173,2.8839,-.8369;2.4379,-2.7539,.3997;1.755,-1.4543,-1.2107;1.0361,1.3982,.9855;2.7601,1.1956,-.5445;2.1482,-.6298,.8574;-2.1753,-.4746,-1.2237;2.1207,-1.6177,-.0218;.9295,2.7995,.567;1.9711,.6408,.371;-.0861,.7657,1.6867;2.4261,2.4946,-1.1705;-1.0721,.1363,.739;3.9398,.5346,-1.102;-1.1501,.2296,-.6165;-2.8712,-1.0985,-.3364;-.0677,3.1656,.792;1.685,3.3985,1.0842;-.5688,1.5402,2.2851;.3038,.0236,2.3823;3.1638,3.2364,-.8468;2.4637,2.3705,-2.2527;4.3548,-.1666,-.3811;4.6877,1.3003,-1.3121;3.6841,.0123,-2.0252;-.4753,.8039,-1.2329; 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 Thiamethoxam CONF24 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1665.3497651131 28 28 28 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 -0.0330691821 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.019479 0.000000 7.312255 5.571691 0.000000 6.805555 5.223009 5.921020 0.000000 6.051089 4.860608 4.400795 2.179147 0.000000 6.551293 4.112002 2.352608 4.421346 3.671086 0.000000 7.736373 5.835757 2.373785 4.073507 2.911350 2.313787 0.000000 6.741336 4.537233 4.034812 2.192083 2.260854 2.316445 2.381518 0.000000 2.671332 2.585960 4.719129 5.395644 4.050604 4.324469 5.254379 4.800786 0.000000 6.418216 4.729653 4.683586 1.252709 1.254484 3.359590 2.931976 1.322819 4.605077 0.000000 7.231308 5.005566 1.418859 5.757041 4.683646 1.466302 2.675595 3.650970 4.854457 4.612743 0.000000 6.873247 4.691491 2.686954 3.426759 2.634014 1.351081 1.329776 1.371987 4.580383 2.297302 2.404857 0.000000 5.585587 2.840104 3.507631 4.518320 4.088206 1.466741 3.641946 2.761777 3.791234 3.670170 2.534076 2.445195 0.000000 8.104508 6.372449 1.405722 5.478311 4.005715 2.789640 1.480128 3.735136 5.476473 4.280588 2.313365 2.453507 4.178991 0.000000 4.137704 1.750292 3.850445 4.559492 3.784676 2.469384 4.177873 3.312275 2.332851 3.721478 3.335938 3.106614 1.505509 4.630863 0.000000 8.601180 6.897830 3.681947 3.914699 2.956549 3.678971 1.462752 2.899163 6.199059 3.018019 4.120370 2.461084 4.902949 2.477403 5.354191 0.000000 3.866197 2.546610 3.497860 4.775795 3.410024 2.951569 4.028360 3.713458 1.384017 3.803199 3.511387 3.299452 2.593165 4.269238 1.360938 5.122144 0.000000 1.733611 1.746245 5.658450 5.609801 4.721534 4.821670 6.084182 5.180676 1.288695 5.028700 5.518684 5.193638 3.914753 6.455036 2.432712 7.045830 2.191911 0.000000 6.878436 4.695651 2.033821 6.439876 5.355009 2.092679 3.696336 4.395342 4.664287 5.322685 1.085797 3.272350 2.561282 3.243521 3.191874 5.154535 3.431543 5.226412 0.000000 8.275750 5.905230 2.068219 6.236000 5.368565 2.105227 2.942991 4.061204 5.935412 5.155174 1.094135 2.862784 3.229807 2.539663 4.285190 4.250382 4.579568 6.557480 1.792070 0.000000 5.972861 3.175324 3.794089 5.570899 5.156358 2.070060 4.382541 3.758910 4.353358 4.746383 2.604356 3.305146 1.091277 4.671355 2.148209 5.728161 3.236532 4.374514 2.263264 3.158368 0.000000 5.893448 3.010173 4.382484 4.024846 4.147212 2.092141 3.996554 2.480674 4.404194 3.431420 3.375277 2.684396 1.089321 4.819961 2.146222 5.061810 3.339023 4.327959 3.541073 3.870803 1.752478 0.000000 9.122937 7.231094 2.076736 6.161544 4.911257 3.356076 2.102273 4.345530 6.513064 5.033031 2.679916 3.105313 4.804730 1.095151 5.483475 2.822632 5.263478 7.448078 3.623968 2.437593 5.159329 5.378575 0.000000 8.198648 6.834128 2.020155 5.770259 4.027128 3.670011 2.094396 4.332952 5.538400 4.582640 3.238568 3.180971 4.959451 1.089947 5.142339 2.621822 4.507801 6.645863 4.038533 3.577401 5.520619 5.626391 1.793463 0.000000 8.815838 6.963118 4.471591 3.313286 3.017480 3.915317 2.103661 2.572476 6.591412 2.688104 4.629181 2.626693 4.986688 3.380037 5.549543 1.087884 5.524146 7.285981 5.660179 4.688828 5.853550 4.907434 3.635374 3.676442 0.000000 9.570205 7.836072 3.934708 4.942546 4.024858 4.315400 2.077559 3.857691 7.089393 4.095075 4.461262 3.263134 5.662935 2.561459 6.223961 1.090817 5.975851 7.990259 5.524497 4.377330 6.374096 5.873462 2.507431 2.641283 1.769075 0.000000 8.304055 6.965952 4.030773 3.883924 2.556550 4.242230 2.108680 3.328778 5.934002 3.019038 4.698472 3.011834 5.344224 2.911122 5.502502 1.091077 5.039970 6.859903 5.652894 5.013084 6.245047 5.554472 3.471921 2.665061 1.784561 1.781771 0.000000 4.777657 3.600702 2.649445 4.879597 3.173998 2.749341 3.330881 3.647959 2.127133 3.751003 3.032400 2.929865 2.945735 3.358622 2.165703 4.425269 1.079440 3.188000 3.137484 4.094862 3.595488 3.779625 4.394247 3.483072 4.999693 5.187427 4.307538 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7777,.269,-.8717;2.6679,-.2522,1.2246;-2.0832,-2.2602,-.8822;-1.0782,3.3517,.716;-1.0168,2.0078,-.9983;-1.3596,-1.0514,1.0019;-2.9355,-.0981,-.3986;-1.6095,1.2511,1.048;2.229,-.394,-1.3199;-1.2409,2.2135,.2187;-1.8184,-2.3537,.5086;-1.9559,.0471,.4888;-.0518,-.9465,1.6576;-3.1541,-1.3782,-1.1088;1.0596,-.6754,.6789;-3.7923,1.0008,-.8435;1.0384,-.6948,-.6817;3.1483,-.1475,-.451;-1.0305,-3.0876,.6487;-2.7237,-2.6543,1.0445;.1203,-1.887,2.1838;-.0962,-.1631,2.4133;-4.1062,-1.8034,-.774;-3.1867,-1.1727,-2.1787;-3.8744,1.7542,-.063;-4.7855,.5954,-1.0412;-3.3944,1.4502,-1.7547;.1691,-.9228,-1.2797; 0.5874312 0.2219285 0.1940579 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= 472 RedAO= T EigKep= 3.47D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 487 487 487 487 487 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87647439680 -1668.87647439678 0.000000000020 -1668.87647440 2 1.664142956545e+03 -7.264520827891e+03 2.266178276976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324131428 LenY= 11323890838 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 4.1107 301.61 0.0053 0.000 72 76 -0.38088 73 76 0.55502 75 76 -0.15039 -1668.72540966 2 Singlet-A 4.3540 284.76 0.0016 0.000 73 76 0.12842 75 76 0.68801 3 Singlet-A 4.7217 262.59 0.0760 0.000 74 76 0.68747 4 Singlet-A 5.0070 247.62 0.1219 0.000 72 76 0.31554 73 76 0.22466 75 77 0.56824 5 Singlet-A 5.1108 242.59 0.3019 0.000 72 76 0.44926 73 76 0.31328 75 77 -0.37837 6 Singlet-A 5.2807 234.79 0.0121 0.000 70 77 -0.10604 74 77 0.55126 75 78 -0.39327 7 Singlet-A 5.3167 233.20 0.0145 0.000 74 77 0.38613 75 78 0.56356 8 Singlet-A 5.3617 231.24 0.0020 0.000 65 76 0.17055 67 76 0.62337 68 76 0.11764 70 76 -0.14072 9 Singlet-A 5.5473 223.50 0.0021 0.000 73 77 0.69136 74 77 0.12734 10 Singlet-A 5.6711 218.63 0.0019 0.000 70 77 -0.16214 75 79 0.63517 75 80 0.15730 75 81 0.10168 PT7991.700S Thu Sep 5 02:43:33 2024 -101.58340 -88.90642 -19.16686 -19.14544 -19.14272 -14.56923 -14.38595 -14.37992 -14.34951 -14.34019 -10.32473 -10.30161 -10.27423 -10.27205 -10.23674 -10.22903 -10.21624 -10.20869 -9.49771 -7.99248 -7.26262 -7.25240 -7.25204 -5.95544 -5.95176 -5.94815 -1.23169 -1.10410 -1.04161 -1.02644 -1.00028 -0.96396 -0.94393 -0.88406 -0.83582 -0.77950 -0.76387 -0.74321 -0.72570 -0.69633 -0.65023 -0.60340 -0.58756 -0.58259 -0.57212 -0.55022 -0.53819 -0.53108 -0.52060 -0.51146 -0.49987 -0.49185 -0.47957 -0.46240 -0.45668 -0.45001 -0.44660 -0.43236 -0.41478 -0.40808 -0.40474 -0.38438 -0.36853 -0.35653 -0.35025 -0.34330 -0.32303 -0.31576 -0.31336 -0.31049 -0.30342 -0.28576 -0.27722 -0.27047 -0.25507 -0.06963 -0.05098 -0.02070 -0.01762 -0.00263 0.00439 0.01589 0.01816 0.02261 0.02703 0.03859 0.04122 0.04345 0.04704 0.05378 0.05658 0.06098 0.06701 0.06774 0.07499 0.07794 0.08321 0.09025 0.09216 0.09664 0.09972 0.10296 0.10392 0.11355 0.11922 0.12022 0.12421 0.12897 0.13390 0.13817 0.14361 0.14734 0.15040 0.15353 0.15576 0.15883 0.16589 0.17012 0.17175 0.17711 0.17826 0.18025 0.18691 0.18839 0.19143 0.19906 0.20025 0.20692 0.21336 0.21503 0.21725 0.21977 0.22663 0.22747 0.22870 0.23769 0.24143 0.24309 0.24802 0.25197 0.25370 0.25829 0.26314 0.26605 0.26855 0.27228 0.27452 0.28047 0.28425 0.29064 0.29200 0.29864 0.30329 0.30780 0.30910 0.31705 0.31946 0.32295 0.32547 0.33078 0.33510 0.33858 0.34262 0.34762 0.35742 0.36354 0.36802 0.37489 0.37994 0.38560 0.39057 0.39492 0.39741 0.40626 0.41822 0.42021 0.43128 0.43721 0.44346 0.45953 0.46687 0.47176 0.48239 0.48715 0.49042 0.49537 0.51009 0.51842 0.52610 0.53857 0.54899 0.55128 0.56645 0.57678 0.58317 0.59569 0.60225 0.60706 0.61875 0.64038 0.65122 0.66057 0.66584 0.66821 0.68066 0.69328 0.69449 0.69937 0.70826 0.71235 0.72190 0.72674 0.73007 0.73765 0.75401 0.75842 0.76471 0.76984 0.77254 0.80007 0.81310 0.81494 0.82857 0.83266 0.84165 0.84797 0.85340 0.86823 0.87631 0.88069 0.89082 0.90262 0.91084 0.91573 0.92577 0.93498 0.93736 0.94302 0.94517 0.94809 0.95934 0.97847 0.98106 1.00159 1.01436 1.02391 1.03150 1.05362 1.06649 1.07333 1.08236 1.10033 1.11504 1.14769 1.15253 1.16358 1.17296 1.18497 1.19510 1.20145 1.21151 1.22449 1.23776 1.24487 1.25074 1.26733 1.27984 1.28549 1.30329 1.33370 1.34323 1.35790 1.36414 1.37287 1.38028 1.39367 1.42511 1.42952 1.44546 1.46168 1.46738 1.48403 1.51809 1.53352 1.54395 1.56165 1.56765 1.57447 1.57662 1.59331 1.60298 1.60756 1.63253 1.63841 1.65620 1.67113 1.68357 1.68785 1.70582 1.70923 1.72150 1.72837 1.73863 1.74723 1.75537 1.77096 1.78509 1.79013 1.80488 1.81158 1.81642 1.81801 1.84219 1.84842 1.86660 1.87398 1.88668 1.89479 1.90040 1.93985 1.94219 1.95844 1.97054 2.01405 2.02201 2.02734 2.06004 2.07858 2.09645 2.11952 2.14996 2.15587 2.17326 2.17772 2.20007 2.21987 2.23331 2.24683 2.25172 2.27506 2.28341 2.30874 2.34029 2.37536 2.38983 2.41223 2.43297 2.43682 2.45320 2.45606 2.46966 2.47650 2.48755 2.50894 2.52717 2.54306 2.54543 2.56618 2.58331 2.59980 2.61629 2.62069 2.64959 2.65764 2.67121 2.68663 2.71800 2.72626 2.73640 2.74687 2.77748 2.78071 2.80889 2.81440 2.82103 2.83040 2.85147 2.85941 2.86375 2.89076 2.90917 2.91314 2.93032 2.95536 2.97229 2.97935 3.00304 3.00909 3.02586 3.04654 3.05106 3.06469 3.08399 3.15550 3.16116 3.18468 3.21075 3.23467 3.27185 3.27951 3.31559 3.33290 3.41157 3.49193 3.50948 3.53512 3.55837 3.62356 3.64449 3.68128 3.71229 3.73066 3.75594 3.77050 3.78120 3.79967 3.81510 3.84767 3.86914 3.87889 3.93177 3.99572 4.02603 4.03397 4.05503 4.08218 4.11341 4.25023 4.39221 4.45670 4.52917 4.78880 4.82482 4.88300 4.95607 5.02681 5.04593 5.10884 5.11795 5.13608 5.16019 5.20856 5.40004 5.67153 5.84331 6.19924 7.96894 9.76247 17.28193 17.44324 17.48958 23.68237 23.71945 23.79663 23.85503 23.85967 23.90556 23.94658 24.11737 25.81538 25.94347 26.53802 35.34673 35.46515 35.59235 35.61823 35.64782 49.90269 49.90627 49.98086 189.13759 215.75296 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.610659 -0.158597 -0.175630 -0.210854 -0.173443 0.225752 -0.075115 0.040016 -0.018696 -0.268480 -0.208326 -0.181715 -0.934181 -0.062759 1.152165 -0.271426 -0.945461 -0.563878 0.232417 0.224744 0.250725 0.247757 0.218115 0.227292 0.204857 0.195658 0.216429 0.201974 -0.00000 -8.0675 -12.3089 3.0158 15.0230 -91.0960 -138.4244 -119.9883 13.6682 14.5755 -10.7962 25.4069 -21.9215 -3.4854 13.6682 14.5755 -10.7962 -154.7126 -108.2724 6.5584 3.1944 -13.4403 -21.4827 -18.5601 -18.9708 5.2495 10.0402 -4372.6109 -1809.1767 -789.4287 86.2425 149.6923 122.9612 -98.2191 70.4551 -21.4850 -1046.1718 -950.3267 -416.9187 -26.6883 1.3446 31.8842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum Thiamethoxam CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8764744 RMSD=9.064e-09 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -4.2424145574 -2.0888399336 -0.7165054136 0 -2.3572823574 -0.8998073219 1.3205838444 0 1.1172611136 2.8839328516 -0.8368675908 0 2.4379502951 -2.7538902015 0.3997459342 0 1.7549928954 -1.4543359485 -1.2106601811 0 1.0361318913 1.3982345193 0.9854619395 0 2.7600525874 1.1955657194 -0.5444511243 0 2.1481660816 -0.6297960162 0.857432905 0 -2.1753101813 -0.4745682434 -1.2236739933 0 2.1206796367 -1.6177161905 -0.0218327736 0 0.9294953035 2.7994978635 0.5669751928 0 1.9711082857 0.6407979995 0.371028581 0 -0.0861442763 0.7657434106 1.6867334778 0 2.4261301498 2.494551351 -1.1704798427 0 -1.0721113236 0.1363285313 0.7389652921 0 3.9398464786 0.5345787275 -1.1019698091 0 -1.150113291 0.2295982589 -0.6165300601 0 -2.8712363557 -1.0984685476 -0.336448478 0 -0.0676637784 3.1655756278 0.7919536682 0 1.6850068525 3.3985347288 1.0841683388 0 -0.5688355901 1.5402438169 2.2851009833 0 0.3037923994 0.023583297 2.3822685602 0 3.1638397738 3.2364214555 -0.8467980434 0 2.4636934765 2.3705382912 -2.2526969498 0 4.3547727296 -0.1666306347 -0.3811142306 0 4.6877345762 1.3003348405 -1.3121212739 0 3.6841239843 0.0122921396 -2.0251560264 0 -0.4752773587 0.8039071492 -1.2329366087 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2424,-2.0888,-.7165;-2.3573,-.8998,1.3206;1.1173,2.8839,-.8369;2.4379,-2.7539,.3997;1.755,-1.4543,-1.2107;1.0361,1.3982,.9855;2.7601,1.1956,-.5445;2.1482,-.6298,.8574;-2.1753,-.4746,-1.2237;2.1207,-1.6177,-.0218;.9295,2.7995,.567;1.9711,.6408,.371;-.0861,.7657,1.6867;2.4261,2.4946,-1.1705;-1.0721,.1363,.739;3.9398,.5346,-1.102;-1.1501,.2296,-.6165;-2.8712,-1.0985,-.3364;-.0677,3.1656,.792;1.685,3.3985,1.0842;-.5688,1.5402,2.2851;.3038,.0236,2.3823;3.1638,3.2364,-.8468;2.4637,2.3705,-2.2527;4.3548,-.1666,-.3811;4.6877,1.3003,-1.3121;3.6841,.0123,-2.0252;-.4753,.8039,-1.2329; 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 Thiamethoxam CONF24 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 916 A 808 A 808 1185 916 75 75 1665.3497651131 28 28 28 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 -0.0330691821 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.019479 0.000000 7.312255 5.571691 0.000000 6.805555 5.223009 5.921020 0.000000 6.051089 4.860608 4.400795 2.179147 0.000000 6.551293 4.112002 2.352608 4.421346 3.671086 0.000000 7.736373 5.835757 2.373785 4.073507 2.911350 2.313787 0.000000 6.741336 4.537233 4.034812 2.192083 2.260854 2.316445 2.381518 0.000000 2.671332 2.585960 4.719129 5.395644 4.050604 4.324469 5.254379 4.800786 0.000000 6.418216 4.729653 4.683586 1.252709 1.254484 3.359590 2.931976 1.322819 4.605077 0.000000 7.231308 5.005566 1.418859 5.757041 4.683646 1.466302 2.675595 3.650970 4.854457 4.612743 0.000000 6.873247 4.691491 2.686954 3.426759 2.634014 1.351081 1.329776 1.371987 4.580383 2.297302 2.404857 0.000000 5.585587 2.840104 3.507631 4.518320 4.088206 1.466741 3.641946 2.761777 3.791234 3.670170 2.534076 2.445195 0.000000 8.104508 6.372449 1.405722 5.478311 4.005715 2.789640 1.480128 3.735136 5.476473 4.280588 2.313365 2.453507 4.178991 0.000000 4.137704 1.750292 3.850445 4.559492 3.784676 2.469384 4.177873 3.312275 2.332851 3.721478 3.335938 3.106614 1.505509 4.630863 0.000000 8.601180 6.897830 3.681947 3.914699 2.956549 3.678971 1.462752 2.899163 6.199059 3.018019 4.120370 2.461084 4.902949 2.477403 5.354191 0.000000 3.866197 2.546610 3.497860 4.775795 3.410024 2.951569 4.028360 3.713458 1.384017 3.803199 3.511387 3.299452 2.593165 4.269238 1.360938 5.122144 0.000000 1.733611 1.746245 5.658450 5.609801 4.721534 4.821670 6.084182 5.180676 1.288695 5.028700 5.518684 5.193638 3.914753 6.455036 2.432712 7.045830 2.191911 0.000000 6.878436 4.695651 2.033821 6.439876 5.355009 2.092679 3.696336 4.395342 4.664287 5.322685 1.085797 3.272350 2.561282 3.243521 3.191874 5.154535 3.431543 5.226412 0.000000 8.275750 5.905230 2.068219 6.236000 5.368565 2.105227 2.942991 4.061204 5.935412 5.155174 1.094135 2.862784 3.229807 2.539663 4.285190 4.250382 4.579568 6.557480 1.792070 0.000000 5.972861 3.175324 3.794089 5.570899 5.156358 2.070060 4.382541 3.758910 4.353358 4.746383 2.604356 3.305146 1.091277 4.671355 2.148209 5.728161 3.236532 4.374514 2.263264 3.158368 0.000000 5.893448 3.010173 4.382484 4.024846 4.147212 2.092141 3.996554 2.480674 4.404194 3.431420 3.375277 2.684396 1.089321 4.819961 2.146222 5.061810 3.339023 4.327959 3.541073 3.870803 1.752478 0.000000 9.122937 7.231094 2.076736 6.161544 4.911257 3.356076 2.102273 4.345530 6.513064 5.033031 2.679916 3.105313 4.804730 1.095151 5.483475 2.822632 5.263478 7.448078 3.623968 2.437593 5.159329 5.378575 0.000000 8.198648 6.834128 2.020155 5.770259 4.027128 3.670011 2.094396 4.332952 5.538400 4.582640 3.238568 3.180971 4.959451 1.089947 5.142339 2.621822 4.507801 6.645863 4.038533 3.577401 5.520619 5.626391 1.793463 0.000000 8.815838 6.963118 4.471591 3.313286 3.017480 3.915317 2.103661 2.572476 6.591412 2.688104 4.629181 2.626693 4.986688 3.380037 5.549543 1.087884 5.524146 7.285981 5.660179 4.688828 5.853550 4.907434 3.635374 3.676442 0.000000 9.570205 7.836072 3.934708 4.942546 4.024858 4.315400 2.077559 3.857691 7.089393 4.095075 4.461262 3.263134 5.662935 2.561459 6.223961 1.090817 5.975851 7.990259 5.524497 4.377330 6.374096 5.873462 2.507431 2.641283 1.769075 0.000000 8.304055 6.965952 4.030773 3.883924 2.556550 4.242230 2.108680 3.328778 5.934002 3.019038 4.698472 3.011834 5.344224 2.911122 5.502502 1.091077 5.039970 6.859903 5.652894 5.013084 6.245047 5.554472 3.471921 2.665061 1.784561 1.781771 0.000000 4.777657 3.600702 2.649445 4.879597 3.173998 2.749341 3.330881 3.647959 2.127133 3.751003 3.032400 2.929865 2.945735 3.358622 2.165703 4.425269 1.079440 3.188000 3.137484 4.094862 3.595488 3.779625 4.394247 3.483072 4.999693 5.187427 4.307538 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7777,.269,-.8717;2.6679,-.2522,1.2246;-2.0832,-2.2602,-.8822;-1.0782,3.3517,.716;-1.0168,2.0078,-.9983;-1.3596,-1.0514,1.0019;-2.9355,-.0981,-.3986;-1.6095,1.2511,1.048;2.229,-.394,-1.3199;-1.2409,2.2135,.2187;-1.8184,-2.3537,.5086;-1.9559,.0471,.4888;-.0518,-.9465,1.6576;-3.1541,-1.3782,-1.1088;1.0596,-.6754,.6789;-3.7923,1.0008,-.8435;1.0384,-.6948,-.6817;3.1483,-.1475,-.451;-1.0305,-3.0876,.6487;-2.7237,-2.6543,1.0445;.1203,-1.887,2.1838;-.0962,-.1631,2.4133;-4.1062,-1.8034,-.774;-3.1867,-1.1727,-2.1787;-3.8744,1.7542,-.063;-4.7855,.5954,-1.0412;-3.3944,1.4502,-1.7547;.1691,-.9228,-1.2797; 0.5874312 0.2219285 0.1940579 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= 808 RedAO= T EigKep= 2.00D-06 NBF= 808 NBsUse= 808 1.00D-06 EigRej= -1.00D+00 NBFU= 808 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= 905 904 904 904 905 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87912714883 -1668.94559276565 -0.066465616826 -1668.94510724498 0.000485520671 -1668.94625806509 -0.001150820109 -1668.94628956292 -0.000031497833 -1668.94629510928 -0.000005546360 -1668.94629621954 -0.000001110253 -1668.94629626357 -0.000000044035 -1668.94629627781 -0.000000014239 -1668.94629627852 -0.000000000713 -1668.94629627859 -0.000000000068 -1668.94629627878 -0.000000000192 -1668.94629627869 0.000000000097 -1668.94629628 13 1.663785238578e+03 -7.264702797589e+03 2.266648142758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322927152 LenY= 11322087180 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. PT8368.700S Thu Sep 5 03:01:12 2024 -101.58097 -88.90410 -19.16590 -19.14351 -19.14102 -14.56648 -14.38360 -14.37755 -14.34682 -14.33834 -10.32097 -10.29832 -10.27145 -10.26921 -10.23420 -10.22653 -10.21442 -10.20638 -9.49521 -7.98871 -7.25933 -7.25033 -7.24998 -5.95144 -5.94800 -5.94516 -1.22527 -1.09992 -1.03638 -1.02209 -0.99543 -0.96053 -0.93930 -0.88018 -0.83153 -0.77568 -0.76068 -0.73995 -0.72268 -0.69360 -0.64753 -0.60045 -0.58488 -0.57972 -0.56977 -0.54785 -0.53505 -0.52891 -0.51842 -0.50919 -0.49785 -0.48985 -0.47758 -0.46014 -0.45518 -0.44779 -0.44371 -0.43090 -0.41318 -0.40624 -0.40317 -0.38217 -0.36697 -0.35572 -0.34846 -0.34182 -0.32130 -0.31454 -0.31214 -0.30892 -0.30199 -0.28434 -0.27597 -0.26923 -0.25396 -0.06672 -0.05211 -0.02398 -0.01606 -0.00314 0.00274 0.01365 0.01603 0.02111 0.02471 0.03575 0.03947 0.04045 0.04575 0.05239 0.05442 0.05937 0.06476 0.06595 0.07333 0.07582 0.08080 0.08694 0.08924 0.09378 0.09634 0.09990 0.10102 0.11047 0.11611 0.11796 0.12098 0.12527 0.13056 0.13467 0.13848 0.14332 0.14680 0.14969 0.15134 0.15475 0.16169 0.16578 0.16738 0.17090 0.17319 0.17429 0.18194 0.18353 0.18516 0.19177 0.19306 0.19861 0.20577 0.20764 0.21019 0.21090 0.21620 0.21744 0.22096 0.22200 0.23344 0.23595 0.23733 0.24106 0.24565 0.24685 0.25023 0.25161 0.25825 0.26071 0.26402 0.26671 0.27072 0.27545 0.27842 0.27957 0.28292 0.28708 0.29505 0.29616 0.30110 0.30463 0.30649 0.31150 0.31682 0.31708 0.32115 0.32228 0.32920 0.33150 0.33608 0.34168 0.34654 0.35055 0.35335 0.35817 0.36750 0.36938 0.37204 0.37642 0.38344 0.38793 0.39015 0.39282 0.40136 0.40243 0.40780 0.40887 0.41257 0.42414 0.42727 0.43059 0.43175 0.43517 0.44962 0.45731 0.46591 0.46896 0.47661 0.47682 0.48188 0.48718 0.49521 0.50317 0.50691 0.51732 0.52021 0.52362 0.52882 0.53322 0.54220 0.54588 0.55114 0.56211 0.56579 0.57072 0.57622 0.58026 0.58579 0.59067 0.59596 0.60301 0.60774 0.61430 0.62187 0.62937 0.63679 0.63926 0.64568 0.65387 0.65672 0.66254 0.66436 0.67413 0.67567 0.68240 0.68693 0.69132 0.70466 0.70723 0.71325 0.72075 0.72573 0.73197 0.73426 0.73579 0.73880 0.74616 0.75323 0.75952 0.76927 0.77692 0.78050 0.78484 0.79081 0.79246 0.79499 0.81208 0.81985 0.82488 0.83087 0.83866 0.84308 0.84890 0.85318 0.86223 0.87182 0.88399 0.88934 0.89553 0.90030 0.90548 0.91012 0.91628 0.92102 0.93072 0.93379 0.94543 0.95246 0.95760 0.97304 0.97551 0.99050 0.99555 1.00576 1.01023 1.02065 1.02093 1.02884 1.03522 1.03716 1.03913 1.05435 1.05974 1.06859 1.07429 1.07863 1.08403 1.09003 1.09596 1.09860 1.10968 1.11011 1.11389 1.12207 1.12778 1.13007 1.13599 1.13680 1.14667 1.14882 1.15738 1.16132 1.16866 1.17242 1.17653 1.17893 1.18892 1.20076 1.20631 1.21319 1.21732 1.22423 1.22709 1.23267 1.24141 1.24517 1.24983 1.25696 1.26772 1.27083 1.28375 1.28628 1.29086 1.29878 1.31399 1.32104 1.32427 1.34226 1.34587 1.34915 1.35662 1.36749 1.36914 1.37517 1.38912 1.39221 1.40839 1.41362 1.42569 1.42796 1.44120 1.44583 1.45764 1.46657 1.47270 1.48936 1.49350 1.49502 1.49912 1.50140 1.51685 1.52384 1.53060 1.53624 1.54706 1.55541 1.56677 1.57261 1.58236 1.58790 1.60334 1.60606 1.61493 1.62075 1.62639 1.63599 1.64930 1.65326 1.66653 1.68651 1.69154 1.70190 1.71572 1.73456 1.74545 1.76028 1.76699 1.77764 1.78448 1.79202 1.80648 1.81450 1.83057 1.84141 1.87167 1.87471 1.89399 1.89591 1.90267 1.90683 1.92186 1.93289 1.93670 1.94559 1.95660 1.96383 1.96657 1.98305 1.99300 2.00025 2.00602 2.02203 2.03682 2.04843 2.05228 2.06981 2.07188 2.08113 2.08905 2.09330 2.10686 2.10833 2.11741 2.13979 2.14777 2.15934 2.16873 2.18916 2.19503 2.20656 2.21375 2.21910 2.22528 2.23145 2.23744 2.25734 2.26910 2.28770 2.29231 2.32235 2.33063 2.34535 2.36717 2.37664 2.38566 2.41034 2.42593 2.44134 2.44703 2.46213 2.46801 2.47966 2.48856 2.50277 2.51767 2.52318 2.55896 2.56059 2.57397 2.59207 2.60645 2.63283 2.66029 2.66706 2.68038 2.68918 2.70061 2.71336 2.74010 2.76032 2.77265 2.78965 2.80543 2.80625 2.81903 2.82421 2.83515 2.86577 2.86947 2.88383 2.89029 2.90035 2.92044 2.93316 2.93745 2.94062 2.96124 2.96402 2.96886 2.99246 2.99683 3.00427 3.01934 3.03607 3.04064 3.05134 3.05806 3.06737 3.08455 3.08637 3.11270 3.12644 3.13437 3.13938 3.14863 3.17022 3.17831 3.18666 3.19054 3.20403 3.21603 3.23772 3.25014 3.25508 3.25902 3.26276 3.27066 3.28096 3.30152 3.30720 3.32379 3.32728 3.33690 3.35345 3.36309 3.37496 3.39080 3.40665 3.41177 3.42363 3.42883 3.44946 3.45708 3.46213 3.46434 3.48458 3.49904 3.51066 3.52526 3.54214 3.54525 3.54718 3.57523 3.60122 3.60344 3.61569 3.62207 3.64589 3.65610 3.66173 3.68105 3.69655 3.71189 3.72310 3.73583 3.74273 3.76367 3.77516 3.79072 3.80871 3.82511 3.82768 3.87014 3.88578 3.90666 3.91153 3.92603 3.92910 3.95285 3.97033 3.99410 4.01333 4.01986 4.03544 4.04813 4.06551 4.07904 4.09178 4.10242 4.11820 4.12766 4.14441 4.16385 4.17325 4.17480 4.20514 4.21370 4.23635 4.24150 4.25485 4.26402 4.27723 4.29120 4.30913 4.33306 4.33833 4.34152 4.35393 4.36727 4.37689 4.38089 4.38977 4.40192 4.43315 4.45556 4.45747 4.47386 4.47999 4.49060 4.51481 4.52257 4.53011 4.54797 4.57409 4.58395 4.58713 4.60941 4.61457 4.62238 4.63846 4.64893 4.67263 4.70224 4.70996 4.72189 4.73613 4.75311 4.76000 4.77093 4.78242 4.80420 4.82244 4.83483 4.87278 4.89474 4.91859 4.92731 4.93308 4.98165 5.01314 5.04505 5.04797 5.05547 5.06538 5.07991 5.08628 5.09827 5.11437 5.12740 5.13218 5.14484 5.14695 5.16231 5.18815 5.24078 5.25677 5.25867 5.26454 5.28289 5.30418 5.32192 5.35374 5.37902 5.42718 5.44789 5.46945 5.48571 5.50230 5.51171 5.59067 5.60386 5.61685 5.62444 5.64633 5.65328 5.69916 5.70142 5.70714 5.72613 5.74596 5.79342 5.81568 5.83976 5.86051 5.87134 5.87763 5.88979 5.92320 5.97812 5.99939 6.09766 6.14312 6.16128 6.16630 6.29681 6.31643 6.32662 6.38450 6.45624 6.49523 6.52257 6.62857 7.12344 7.14829 7.18051 7.21365 7.22939 7.28953 7.29612 7.31212 7.32482 7.35297 7.37160 7.38245 7.39987 7.41077 7.46836 7.47610 7.48957 7.52367 7.53940 7.58688 7.58858 7.64707 7.70440 7.73616 7.74756 7.79195 7.85185 7.87787 7.96081 7.98505 8.02783 8.06506 8.08711 8.11964 8.14212 8.17224 8.19769 8.22640 8.27917 8.37564 8.40454 8.43327 8.48523 8.66040 10.02167 10.14448 10.38293 10.39623 10.41005 10.47592 10.52242 10.52393 10.58569 10.61011 10.66128 10.69288 10.73888 10.80717 10.82132 10.91144 10.96033 11.00162 11.03742 11.16993 11.31711 11.34646 11.41707 11.49657 11.56499 11.72627 14.31540 14.34172 14.40417 14.41060 14.47675 14.48459 14.56815 14.58618 14.60676 14.65301 14.82594 14.89573 15.10448 15.10925 15.41985 17.43982 17.94113 17.94353 24.29684 24.34813 24.38655 24.40436 24.50867 24.71598 25.21666 25.55303 25.93674 26.42173 27.97288 36.04810 36.15820 36.18379 36.26365 36.29881 50.23535 50.30798 50.44118 189.59769 216.03990 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H -0.472335 -0.427660 -0.687277 -0.600078 -0.454455 -0.467786 -0.744584 -0.546431 -0.760173 0.166421 0.279727 1.602116 -0.375663 0.345313 0.744309 -0.148068 0.049091 0.612444 0.193348 0.180398 0.211065 0.204923 0.172369 0.184084 0.181773 0.162860 0.169008 0.225261 -0.00000 -7.9633 -12.3008 2.9331 14.9441 -91.4780 -137.5801 -119.1557 13.6558 14.2477 -10.4251 24.5933 -21.5089 -3.0844 13.6558 14.2477 -10.4251 -151.8023 -107.0638 6.4227 3.6149 -13.6603 -20.9304 -18.0991 -18.6881 5.0777 9.4968 -4376.9167 -1795.2477 -786.6006 84.3274 143.2595 122.4087 -92.9434 69.0410 -20.7723 -1044.7358 -946.1367 -414.1924 -25.5918 1.5258 31.4658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-05T00:00:00.000 0 Single Point Thiamethoxam CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.9462963 RMSD=1.831e-09 Dipole=1.1182246,5.6092699,1.3614929 Quadrupole=4.3744479,-3.975929,-0.3985188,20.0873436,-12.2153257,1.6573453 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -4.2424145574 -2.0888399336 -0.7165054136 0 -2.3572823574 -0.8998073219 1.3205838444 0 1.1172611136 2.8839328516 -0.8368675908 0 2.4379502951 -2.7538902015 0.3997459342 0 1.7549928954 -1.4543359485 -1.2106601811 0 1.0361318913 1.3982345193 0.9854619395 0 2.7600525874 1.1955657194 -0.5444511243 0 2.1481660816 -0.6297960162 0.857432905 0 -2.1753101813 -0.4745682434 -1.2236739933 0 2.1206796367 -1.6177161905 -0.0218327736 0 0.9294953035 2.7994978635 0.5669751928 0 1.9711082857 0.6407979995 0.371028581 0 -0.0861442763 0.7657434106 1.6867334778 0 2.4261301498 2.494551351 -1.1704798427 0 -1.0721113236 0.1363285313 0.7389652921 0 3.9398464786 0.5345787275 -1.1019698091 0 -1.150113291 0.2295982589 -0.6165300601 0 -2.8712363557 -1.0984685476 -0.336448478 0 -0.0676637784 3.1655756278 0.7919536682 0 1.6850068525 3.3985347288 1.0841683388 0 -0.5688355901 1.5402438169 2.2851009833 0 0.3037923994 0.023583297 2.3822685602 0 3.1638397738 3.2364214555 -0.8467980434 0 2.4636934765 2.3705382912 -2.2526969498 0 4.3547727296 -0.1666306347 -0.3811142306 0 4.6877345762 1.3003348405 -1.3121212739 0 3.6841239843 0.0122921396 -2.0251560264 0 -0.4752773587 0.8039071492 -1.2329366087