Gaussian 16 GINC-VELLON ALCAMI Optimization Thiamethoxam CONF27 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:-4.277,-1.9454,-.531;-2.3441,-.7836,1.3929;1.1283,2.9989,-.765;2.2031,-2.6622,.2946;1.5483,-1.328,-1.2476;1.0034,1.4817,.9923;2.6805,1.2473,-.5508;1.9986,-.5733,.7951;-2.2731,-.3263,-1.1204;1.9265,-1.5351,-.0935;.9739,2.8846,.6251;1.8823,.6965,.3512;-.1087,.8909,1.7112;2.3896,2.5534,-1.146;-1.1094,.2622,.7916;3.8438,.5848,-1.1049;-1.241,.3717,-.5547;-2.9205,-.9648,-.2175;.0107,3.3064,.8983;1.7661,3.4288,1.1501;-.5755,1.682,2.2987;.267,.1627,2.428;3.1812,3.2541,-.857;2.3894,2.4444,-2.2311;3.6194,.1045,-2.0562;4.2424,-.1471,-.4077;4.6159,1.335,-1.27;-.6079,.9688,-1.1935; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476325/Gau-3979764.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476325/" 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 CONF27 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 1.7262 1.72 1.4033 1.3909 1.2237 1.232 1.4504 1.3416 1.4501 1.3244 1.4645 1.4488 1.3115 1.3502 1.3684 1.2814 1.0864 1.0951 1.4974 1.0904 1.0887 1.0959 1.0906 1.3572 1.0891 1.0866 1.0891 1.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88.7038 110.185 117.285 120.2653 120.0567 121.8648 123.6555 114.3245 117.5319 110.1202 121.4185 116.6279 121.8917 109.107 108.3645 110.7798 109.2633 110.1537 109.1365 118.4823 116.7257 124.2712 112.2808 107.4477 109.5313 110.4502 110.7407 106.1556 110.7629 112.2084 107.7229 108.6368 108.3777 109.0473 121.2301 108.9696 129.8003 111.7352 110.9247 108.1896 109.8179 108.5081 107.5286 116.2348 118.6747 125.0861 119.996 124.0333 115.9706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 179.6645 -0.281 -179.6878 0.2103 -65.2098 175.9166 56.2197 49.0094 -72.5869 167.3777 177.0421 39.521 157.8328 -82.288 -122.9357 -4.6239 115.2553 1.2755 173.3556 163.7705 -24.1494 93.2942 -28.3453 -143.2407 -68.6761 169.6844 54.7889 -18.0736 170.491 166.713 -4.7224 -7.6657 116.0077 -125.6356 167.9627 -68.3639 49.9929 96.0982 -26.8021 -144.5151 -79.4412 157.6584 39.9455 170.9267 -11.8969 129.9951 -58.4323 -0.1692 -179.447 179.8243 -0.0692 167.184 -12.883 -72.9078 107.0251 44.3986 -135.6685 0.3187 179.5444 -179.6206 -0.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1683.4410595298 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= 3.34D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Berny optimization. local minimum Step number 25 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00154 0.00600 0.00826 0.01274 0.01416 0.01576 0.01944 0.02156 0.02457 0.02578 0.02663 0.03338 0.03582 0.04790 0.04985 0.05730 0.05966 0.06556 0.06748 0.07577 0.07813 0.07905 0.08025 0.08467 0.10157 0.11184 0.11533 0.11645 0.12483 0.13578 0.15471 0.15791 0.16054 0.16399 0.19033 0.21069 0.22465 0.23435 0.23723 0.24121 0.24450 0.24916 0.25205 0.25724 0.26086 0.28397 0.30742 0.32155 0.32980 0.33712 0.34201 0.34208 0.34420 0.34753 0.34834 0.34937 0.35035 0.35060 0.35194 0.35222 0.35570 0.36163 0.37411 0.38280 0.39933 0.41174 0.44102 0.46255 0.47542 0.50417 0.51436 0.58393 0.65223 0.65872 0.75401 0.81213 0.87069 -1.09261758e-09 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 3.27603 3.30751 3.29988 2.68132 2.65639 2.36724 2.37060 2.77086 2.55330 2.77181 2.51286 2.79710 2.76421 2.49985 2.59258 2.61536 2.43531 2.05185 2.06761 2.84504 2.06222 2.05852 2.06954 2.05969 2.57184 2.06184 2.05582 2.06133 2.03985 1.53895 1.91926 2.04455 2.08619 2.10029 2.12175 2.15602 2.00131 2.04129 1.92231 2.10703 2.03577 2.13965 1.90675 1.88229 1.92162 1.90697 1.91569 1.93007 2.08259 2.03449 2.15784 1.96115 1.86980 1.90190 1.93079 1.92992 1.86688 1.93134 1.94917 1.87474 1.89387 1.88843 1.92553 2.11668 1.90650 2.25999 1.92815 1.92445 1.88513 1.91932 1.91103 1.89510 2.03144 2.07521 2.17654 2.10114 2.15647 2.02557 -3.13752 -0.00163 -3.14106 0.00171 -1.13176 3.08054 0.97322 0.87854 -1.23326 2.93645 3.09885 0.66999 2.72543 -1.43860 -2.13167 -0.07623 2.04292 0.02791 3.03673 2.82669 -0.44768 1.55132 -0.57271 -2.58669 -1.23934 2.91982 0.90583 -0.28841 2.99588 2.95567 -0.04322 -0.17635 1.96792 -2.22587 2.87126 -1.26765 0.82173 1.63479 -0.49041 -2.55866 -1.41073 2.74725 0.67900 2.99902 -0.18367 2.25531 -1.02536 -0.00015 3.13890 3.14158 -0.00123 2.96778 -0.16683 -1.22652 1.92205 0.83845 -2.29616 0.00139 -3.13749 3.13667 -0.00221 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00003 -0.00012 0.00038 -0.00022 -0.00018 -0.00021 -0.00057 0.00055 0.00032 0.00004 0.00031 -0.00010 0.00041 -0.00047 -0.00002 0.00006 -0.00015 0.00003 -0.00000 0.00001 0.00005 0.00004 0.00009 0.00007 -0.00001 0.00001 0.00004 0.00004 0.00006 -0.00053 -0.00133 0.00084 -0.00088 0.00038 0.00003 -0.00063 0.00028 -0.00001 0.00012 -0.00014 0.00002 0.00002 0.00039 -0.00039 0.00040 -0.00020 -0.00020 -0.00059 -0.00017 0.00073 0.00041 -0.00008 -0.00015 -0.00001 -0.00005 -0.00015 0.00046 0.00021 0.00005 -0.00047 -0.00004 -0.00021 -0.00023 -0.00005 0.00028 0.00012 -0.00006 -0.00003 0.00002 -0.00012 0.00007 0.00001 0.00004 -0.00005 -0.00003 0.00004 -0.00001 -0.00015 -0.00000 -0.00001 0.00008 -0.00220 -0.00291 -0.00267 -0.00429 -0.00416 -0.00405 -0.00010 0.00528 0.00598 0.00587 0.00975 0.01046 0.01035 -0.00190 -0.00203 -0.00606 -0.00619 0.00220 0.00201 0.00230 0.00689 0.00671 0.00700 -0.00464 -0.00441 -0.00196 -0.00173 0.00731 0.00756 0.00701 0.00489 0.00513 0.00459 -0.00079 -0.00085 -0.00088 0.00166 0.00160 0.00157 -0.00115 -0.00124 0.00317 0.00292 0.00014 -0.00021 -0.00004 -0.00013 -0.00734 -0.00751 -0.00717 -0.00735 -0.00739 -0.00757 -0.00008 0.00029 0.00009 0.00045 0.00005 0.00003 0.00010 -0.00037 0.00022 0.00017 0.00022 0.00055 -0.00057 -0.00032 -0.00003 -0.00030 0.00011 -0.00042 0.00048 0.00002 -0.00006 0.00014 -0.00003 0.00000 -0.00001 -0.00004 -0.00004 -0.00009 -0.00007 0.00001 -0.00001 -0.00004 -0.00003 -0.00006 0.00052 0.00130 -0.00081 0.00089 -0.00039 -0.00003 0.00063 -0.00027 0.00001 -0.00011 0.00015 -0.00004 -0.00003 -0.00038 0.00038 -0.00040 0.00019 0.00021 0.00058 0.00018 -0.00073 -0.00043 0.00008 0.00017 -0.00001 0.00007 0.00015 -0.00046 -0.00021 -0.00006 0.00046 0.00005 0.00022 0.00024 0.00005 -0.00029 -0.00012 0.00005 0.00003 -0.00001 0.00012 -0.00007 -0.00002 -0.00003 0.00004 0.00002 -0.00004 0.00001 0.00012 0.00001 -0.00002 -0.00008 0.00216 0.00286 0.00262 0.00418 0.00406 0.00395 0.00010 -0.00516 -0.00586 -0.00573 -0.00966 -0.01036 -0.01024 0.00186 0.00199 0.00605 0.00618 -0.00196 -0.00173 -0.00204 -0.00668 -0.00645 -0.00676 0.00452 0.00430 0.00197 0.00174 -0.00712 -0.00738 -0.00682 -0.00481 -0.00506 -0.00451 0.00066 0.00072 0.00076 -0.00169 -0.00162 -0.00159 0.00112 0.00121 -0.00317 -0.00292 -0.00011 0.00019 0.00006 0.00012 0.00696 0.00709 0.00676 0.00690 0.00699 0.00712 0.00005 -0.00027 -0.00006 -0.00039 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00003 0.00000 -0.00004 -0.00005 -0.00006 -0.00011 -0.00010 -0.00010 -0.00000 0.00012 0.00013 0.00014 0.00009 0.00010 0.00011 -0.00004 -0.00005 -0.00001 -0.00001 0.00024 0.00028 0.00026 0.00021 0.00026 0.00024 -0.00012 -0.00011 0.00000 0.00001 0.00018 0.00018 0.00018 0.00007 0.00007 0.00008 -0.00014 -0.00013 -0.00013 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00038 -0.00043 -0.00041 -0.00045 -0.00041 -0.00045 -0.00002 0.00002 0.00002 0.00006 3.27603 3.30751 3.29987 2.68133 2.65639 2.36723 2.37061 2.77085 2.55328 2.77182 2.51287 2.79710 2.76422 2.49984 2.59259 2.61536 2.43531 2.05184 2.06761 2.84503 2.06222 2.05852 2.06953 2.05969 2.57184 2.06184 2.05582 2.06133 2.03985 1.53895 1.91926 2.04453 2.08622 2.10029 2.12175 2.15602 2.00130 2.04130 1.92232 2.10704 2.03578 2.13962 1.90674 1.88230 1.92161 1.90698 1.91569 1.93008 2.08259 2.03449 2.15783 1.96113 1.86980 1.90192 1.93077 1.92993 1.86688 1.93135 1.94917 1.87473 1.89386 1.88844 1.92554 2.11669 1.90650 2.25997 1.92816 1.92444 1.88512 1.91933 1.91103 1.89510 2.03143 2.07522 2.17653 2.10114 2.15647 2.02557 -3.13755 -0.00162 -3.14108 0.00172 -1.13180 3.08049 0.97316 0.87843 -1.23336 2.93635 3.09885 0.67011 2.72556 -1.43846 -2.13158 -0.07613 2.04303 0.02787 3.03668 2.82668 -0.44769 1.55156 -0.57243 -2.58643 -1.23912 2.92007 0.90607 -0.28853 2.99577 2.95567 -0.04321 -0.17617 1.96811 -2.22569 2.87133 -1.26758 0.82181 1.63466 -0.49054 -2.55879 -1.41075 2.74723 0.67898 2.99900 -0.18370 2.25532 -1.02536 -0.00013 3.13888 -3.14159 -0.00125 2.96740 -0.16726 -1.22693 1.92160 0.83804 -2.29662 0.00137 -3.13747 3.13669 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001099 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.170226e-10 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 1.4668 1.3298 1.4802 1.4628 1.3229 1.3719 1.384 1.2887 1.0858 1.0941 1.5055 1.0913 1.0893 1.0952 1.0899 1.361 1.0911 1.0879 1.0908 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 88.1754 109.9657 117.1442 119.53 120.3376 121.5671 123.5311 114.6666 116.9573 110.1403 120.724 116.6408 122.5928 109.2485 107.8473 110.1005 109.2612 109.7611 110.585 119.3239 116.5676 123.6349 112.3655 107.1317 108.9707 110.6261 110.5761 106.9644 110.6578 111.679 107.4148 108.5106 108.1993 110.325 121.2765 109.2346 129.4879 110.475 110.2629 108.01 109.9691 109.4939 108.5812 116.3927 118.9006 124.7066 120.3866 123.5565 116.0568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -179.7666 -0.0935 -179.9694 0.0982 -64.845 176.5022 55.7611 50.3366 -70.6607 168.2463 177.5512 38.3877 156.1558 -82.4256 -122.1358 -4.3677 117.0509 1.5993 173.9916 161.9575 -25.6501 88.8843 -32.8136 -148.2064 -71.0088 167.2933 51.9005 -16.5249 171.6514 169.3473 -2.4764 -10.1041 112.7538 -127.5332 164.5109 -72.6312 47.0818 93.6666 -28.0984 -146.6007 -80.8289 157.4061 38.9039 171.8314 -10.5237 129.2199 -58.7489 -0.0086 179.8455 -180.0006 -0.0706 170.0413 -9.5587 -70.2745 110.1255 48.0396 -131.5605 0.0798 -179.7648 179.7177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0330232060 PCM SMD-Coulomb. 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5.224413 5.921144 0.000000 6.051297 4.860683 4.401040 2.179140 0.000000 6.551461 4.112115 2.352649 4.421519 3.671298 0.000000 7.735931 5.835526 2.373799 4.073298 2.911280 2.313801 0.000000 6.741983 4.537841 4.034839 2.192102 2.260856 2.316451 2.381478 0.000000 2.671326 2.585936 4.718274 5.396874 4.050778 4.324650 5.253771 4.801211 0.000000 6.419132 4.730421 4.683747 1.252691 1.254467 3.359784 2.931853 1.322863 4.605773 0.000000 7.231087 5.005358 1.418895 5.757117 4.683844 1.466275 2.675522 3.650906 4.854292 4.612858 0.000000 6.873327 4.691613 2.687021 3.426715 2.634050 1.351147 1.329751 1.371936 4.580343 2.297312 2.404847 0.000000 5.585592 2.840092 3.507362 4.518668 4.088101 1.466780 3.641854 2.761885 3.791253 3.670343 2.534064 2.445213 0.000000 8.103634 6.371877 1.405700 5.478225 4.005801 2.789661 1.480161 3.735137 5.475521 4.280591 2.313300 2.453539 4.178817 0.000000 4.137693 1.750260 3.849815 4.560463 3.784763 2.469537 4.177585 3.312716 2.332850 3.722069 3.335792 3.106682 1.505529 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3.158923 0.000000 5.893360 3.010189 4.382289 4.024768 4.146624 2.092105 3.996465 2.480524 4.404023 3.431155 3.375341 2.684290 1.089322 4.819866 2.146159 5.061745 3.338867 4.327852 3.541075 3.871274 1.752490 0.000000 9.122143 7.230649 2.076708 6.161276 4.911243 3.356023 2.102261 4.345438 6.512177 5.032901 2.679772 3.105269 4.804651 1.095151 5.483034 2.822525 5.262722 7.447357 3.623789 2.437281 5.159450 5.378660 0.000000 8.197455 6.833334 2.020164 5.770215 4.027255 3.670062 2.094418 4.332988 5.537161 4.582674 3.238553 3.181018 4.959181 1.089942 5.141641 2.621938 4.506754 6.644774 4.038560 3.577232 5.520582 5.626145 1.793473 0.000000 8.303270 6.965331 4.031274 3.882673 2.555808 4.242156 2.108709 3.328135 5.933183 3.018038 4.698621 3.011543 5.343812 2.911691 5.501951 1.091078 5.039248 6.859146 5.653149 5.013031 6.244845 5.553761 3.472433 2.665931 0.000000 8.816738 6.963945 4.471566 3.313652 3.018341 3.915337 2.103666 2.572895 6.591906 2.688697 4.628887 2.626823 4.986955 3.379903 5.550076 1.087893 5.524481 7.286725 5.660005 4.688053 5.853685 4.907688 3.634794 3.676540 1.784572 0.000000 9.569523 7.835936 3.934371 4.942399 4.024651 4.315479 2.077542 3.857970 7.088396 4.095016 4.461050 3.263241 5.663044 2.561087 6.223685 1.090808 5.974998 7.989618 5.524271 4.377002 6.374312 5.873785 2.507092 2.640661 1.781752 1.769079 0.000000 4.777638 3.600669 2.648711 4.880215 3.174174 2.749529 3.330136 3.648106 2.127118 3.751389 3.032320 2.929706 2.945771 3.357639 2.165711 4.424623 1.079441 3.187999 3.137870 4.094670 3.595797 3.779436 4.393325 3.481902 4.306849 4.999739 5.186240 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,.2692,-.8718;2.668,-.2517,1.2246;-2.082,-2.2607,-.8818;-1.0801,3.3521,.7158;-1.0171,2.0079,-.9982;-1.3595,-1.0513,1.0024;-2.935,-.0987,-.3991;-1.6102,1.2511,1.048;2.229,-.3938,-1.3198;-1.2419,2.2137,.2187;-1.8179,-2.3538,.5091;-1.956,.047,.4888;-.0517,-.9459,1.658;-3.153,-1.3791,-1.1091;1.0597,-.675,.6791;-3.7921,.9998,-.8444;1.0384,-.6946,-.6816;3.1483,-.1473,-.451;-1.03,-3.0876,.6499;-2.7235,-2.6543,1.0446;.1206,-1.8861,2.1846;-.0962,-.1621,2.4131;-4.1051,-1.8044,-.7745;-3.1852,-1.1739,-2.179;-3.3936,1.4499,-1.7549;-3.8757,1.7528,-.0636;-4.7848,.5938,-1.0433;.1691,-.9228,-1.2794; 0.5873434 0.2219318 0.1940602 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 -3.28988759e+00 -4.56525920e+00 1.17690423e+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 -0.012970850 -0.009360308 -0.004100659 -0.002641851 -0.004629247 0.015355017 -0.008359865 0.006401301 -0.008602123 0.008156429 -0.033834795 0.010147113 -0.007960398 0.003926895 -0.028705628 0.000346366 0.000617847 0.004143222 0.003596215 -0.001501422 -0.002473017 0.003032520 0.000024707 0.015442639 -0.000834993 0.001349608 -0.013823984 -0.000130512 0.014829126 0.005620733 -0.003898722 0.007571936 0.010867568 0.000834679 0.006298963 -0.000002251 -0.004627375 -0.000348841 0.006162730 0.008605743 0.003317148 -0.007379640 0.004106412 0.003008003 0.001377750 0.007418813 -0.003305039 -0.002199273 0.007503017 0.008024306 -0.003497568 -0.001358217 -0.001304673 0.001970182 -0.000420772 -0.000385019 -0.000944402 0.001543592 -0.000318113 -0.001089012 -0.000470381 0.001044742 0.000217945 0.000632776 -0.000963525 0.000117984 -0.000167271 0.000616875 0.001331736 -0.000915749 -0.000204575 -0.000471108 -0.002202810 -0.001213828 -0.001131586 -0.000939130 -0.001411521 0.001157929 0.000955914 0.001685732 -0.000326683 0.001166421 0.000063719 0.000834385 0.033834795 0.007211270 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1668.87627039897 -1668.87647128979 -0.000200890820 -1668.87647014605 0.000001143746 -1668.87647416059 -0.000004014546 -1668.87647435639 -0.000000195791 -1668.87647438362 -0.000000027236 -1668.87647438825 -0.000000004630 -1668.87647438863 -0.000000000378 -1668.87647438860 0.000000000028 -1668.87647438872 -0.000000000122 -1668.87647438872 0.000000000008 -1668.87647439 11 1.664142969741e+03 -7.264507849152e+03 2.266171568593e+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) PT41206.300S Thu Sep 5 01:42:46 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 0.594856 -0.128250 -0.168908 -0.194676 -0.167709 0.213697 -0.085589 0.033077 -0.029406 -0.255579 -0.200912 -0.191066 -0.890890 -0.049660 1.088870 -0.270971 -0.916495 -0.561348 0.227966 0.221158 0.247363 0.241052 0.211252 0.223169 0.214286 0.204162 0.192689 0.197864 -0.00000 -101.58340 -88.90642 -19.16685 -19.14545 -19.14273 -14.56924 -14.38596 -14.37990 -14.34951 -14.34019 -10.32473 -10.30160 -10.27423 -10.27204 -10.23673 -10.22903 -10.21624 -10.20869 -9.49771 -7.99248 -7.26262 -7.25240 -7.25204 -5.95544 -5.95176 -5.94815 -1.23171 -1.10409 -1.04163 -1.02643 -1.00029 -0.96395 -0.94392 -0.88406 -0.83582 -0.77949 -0.76386 -0.74320 -0.72570 -0.69633 -0.65023 -0.60340 -0.58755 -0.58258 -0.57213 -0.55023 -0.53819 -0.53107 -0.52061 -0.51145 -0.49986 -0.49185 -0.47956 -0.46240 -0.45668 -0.45000 -0.44660 -0.43235 -0.41478 -0.40807 -0.40474 -0.38437 -0.36853 -0.35654 -0.35025 -0.34330 -0.32303 -0.31577 -0.31336 -0.31049 -0.30342 -0.28578 -0.27722 -0.27047 -0.25507 -0.06964 -0.05098 -0.02069 -0.01762 -0.00263 0.00439 0.01590 0.01816 0.02261 0.02703 0.03859 0.04122 0.04344 0.04705 0.05378 0.05658 0.06098 0.06701 0.06774 0.07500 0.07794 0.08321 0.09025 0.09216 0.09664 0.09971 0.10296 0.10392 0.11355 0.11923 0.12022 0.12421 0.12897 0.13390 0.13817 0.14362 0.14734 0.15040 0.15353 0.15576 0.15882 0.16589 0.17011 0.17177 0.17710 0.17827 0.18025 0.18691 0.18841 0.19144 0.19905 0.20024 0.20691 0.21335 0.21502 0.21725 0.21977 0.22661 0.22747 0.22870 0.23770 0.24143 0.24308 0.24802 0.25197 0.25371 0.25829 0.26315 0.26606 0.26855 0.27227 0.27452 0.28046 0.28424 0.29065 0.29200 0.29864 0.30330 0.30779 0.30910 0.31705 0.31946 0.32294 0.32546 0.33080 0.33509 0.33857 0.34262 0.34763 0.35741 0.36355 0.36800 0.37487 0.37994 0.38559 0.39058 0.39490 0.39740 0.40627 0.41823 0.42022 0.43129 0.43723 0.44346 0.45952 0.46688 0.47175 0.48239 0.48712 0.49044 0.49539 0.51009 0.51841 0.52610 0.53860 0.54898 0.55129 0.56647 0.57679 0.58316 0.59569 0.60226 0.60706 0.61876 0.64038 0.65119 0.66058 0.66584 0.66821 0.68066 0.69329 0.69446 0.69937 0.70826 0.71236 0.72190 0.72673 0.73006 0.73765 0.75397 0.75843 0.76472 0.76985 0.77253 0.80005 0.81310 0.81494 0.82858 0.83266 0.84164 0.84798 0.85341 0.86825 0.87632 0.88071 0.89082 0.90263 0.91084 0.91577 0.92576 0.93498 0.93738 0.94302 0.94519 0.94807 0.95937 0.97847 0.98110 1.00160 1.01438 1.02393 1.03148 1.05360 1.06653 1.07330 1.08236 1.10031 1.11507 1.14768 1.15256 1.16356 1.17293 1.18495 1.19507 1.20140 1.21155 1.22446 1.23772 1.24490 1.25074 1.26732 1.27989 1.28543 1.30330 1.33368 1.34322 1.35785 1.36413 1.37285 1.38028 1.39366 1.42512 1.42955 1.44544 1.46166 1.46737 1.48403 1.51808 1.53353 1.54397 1.56167 1.56763 1.57445 1.57665 1.59334 1.60299 1.60756 1.63255 1.63842 1.65625 1.67113 1.68360 1.68791 1.70585 1.70920 1.72146 1.72836 1.73863 1.74721 1.75536 1.77096 1.78509 1.79012 1.80485 1.81158 1.81642 1.81801 1.84221 1.84846 1.86659 1.87400 1.88665 1.89484 1.90043 1.93983 1.94215 1.95846 1.97051 2.01403 2.02204 2.02735 2.06006 2.07855 2.09649 2.11954 2.14994 2.15585 2.17324 2.17776 2.20007 2.21989 2.23330 2.24682 2.25170 2.27506 2.28343 2.30875 2.34030 2.37534 2.38986 2.41220 2.43294 2.43682 2.45324 2.45606 2.46964 2.47652 2.48751 2.50896 2.52718 2.54302 2.54549 2.56614 2.58326 2.59978 2.61634 2.62066 2.64958 2.65770 2.67122 2.68663 2.71801 2.72629 2.73641 2.74692 2.77751 2.78071 2.80887 2.81443 2.82104 2.83038 2.85146 2.85939 2.86375 2.89077 2.90919 2.91315 2.93030 2.95534 2.97231 2.97934 3.00305 3.00908 3.02589 3.04655 3.05106 3.06474 3.08399 3.15549 3.16117 3.18474 3.21074 3.23463 3.27185 3.27958 3.31559 3.33291 3.41159 3.49192 3.50949 3.53507 3.55833 3.62354 3.64449 3.68131 3.71218 3.73066 3.75594 3.77050 3.78119 3.79970 3.81509 3.84767 3.86909 3.87892 3.93177 3.99572 4.02603 4.03397 4.05507 4.08217 4.11343 4.25014 4.39221 4.45671 4.52917 4.78877 4.82481 4.88299 4.95609 5.02680 5.04591 5.10880 5.11793 5.13603 5.16020 5.20854 5.40008 5.67150 5.84328 6.19927 7.96895 9.76247 17.28191 17.44325 17.48959 23.68237 23.71944 23.79668 23.85505 23.85971 23.90555 23.94658 24.11731 25.81538 25.94348 26.53803 35.34672 35.46514 35.59236 35.61822 35.64782 49.90270 49.90625 49.98085 189.13760 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 0.610605 -0.158785 -0.175562 -0.210794 -0.173362 0.225860 -0.075156 0.040145 -0.018667 -0.268678 -0.208296 -0.181592 -0.934543 -0.062946 1.152425 -0.271415 -0.945454 -0.563810 0.232410 0.224737 0.250713 0.247754 0.218134 0.227327 0.216436 0.204871 0.195657 0.201986 -0.00000 -3.17198221e+00 -4.84249096e+00 1.18582771e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0624 -12.3084 3.0141 15.0194 -91.1115 -138.4309 -119.9801 13.6903 14.5882 -10.7922 25.3960 -21.9234 -3.4726 13.6903 14.5882 -10.7922 -154.6450 -108.2795 6.5496 3.2473 -13.4985 -21.5181 -18.5644 -18.9757 5.2494 10.0380 -4372.6454 -1809.4472 -789.5796 86.3517 149.7577 123.1754 -98.2297 70.4806 -21.4612 -1046.2422 -950.2851 -416.9296 -26.6717 1.4114 31.9163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 3.216E-9 4.93E-6 5.1925974,-5.1515449,-0.0410525,20.4147014,-12.409423,1.5909327 C01 [X(C8H10Cl1N5O3S1)] 1.3179363 5.5791902 1.4328494 -0.000002646 -0.000002573 0.000014415 -0.000001067 0.000003715 0.000009332 0.000000169 -0.000001541 -0.000010356 -0.000000289 0.000005502 0.000005906 -0.000001192 -0.000000244 0.000006138 -0.000000890 -0.000002008 -0.000008817 0.000006487 0.000001455 -0.000003845 0.000001765 -0.000005239 -0.000003563 -0.000004776 -0.000006516 0.000008641 -0.000000951 -0.000006494 0.000010284 0.000000650 0.000000490 -0.000001392 -0.000008640 0.000009694 0.000002336 0.000006378 0.000003967 0.000003874 -0.000001622 -0.000003808 -0.000004892 0.000002232 0.000001674 0.000002918 -0.000001754 -0.000004426 -0.000006227 0.000003424 0.000005056 0.000005226 0.000002828 0.000003763 0.000005965 0.000002011 0.000003219 -0.000005332 0.000001849 0.000002207 -0.000007857 0.000001822 0.000006141 -0.000001609 0.000002327 0.000006756 0.000004106 -0.000000050 -0.000002142 -0.000010460 -0.000002329 -0.000005359 -0.000006720 -0.000002278 -0.000006202 -0.000001325 -0.000000021 -0.000000617 -0.000001225 -0.000001869 -0.000003677 -0.000006880 -0.000001570 -0.000002794 0.000001360 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:-4.3786,-1.863,-.6075;-2.4222,-.7441,1.4019;1.0922,2.9841,-.7855;2.3086,-2.6976,.354;1.6203,-1.363,-1.2251;1.0167,1.4781,1.0204;2.7011,1.2546,-.5501;2.0779,-.5733,.8433;-2.2852,-.2914,-1.1404;2.0083,-1.5494,-.0468;.9338,2.8865,.6211;1.9199,.7069,.3761;-.1048,.863,1.7383;2.3839,2.5687,-1.153;-1.1257,.2689,.8048;3.8527,.5736,-1.1415;-1.2308,.3809,-.5474;-2.9764,-.9099,-.2457;-.0492,3.2729,.8728;1.7145,3.4614,1.1282;-.5559,1.6407,2.3567;.2826,.103,2.4157;3.1458,3.2892,-.837;2.3947,2.4573,-2.2372;3.5645,.068,-2.0644;4.2675,-.1451,-.4381;4.613,1.3247,-1.36;-.556,.947,-1.1715; Gaussian 16 GINC-VELLON ALCAMI Optimization Thiamethoxam CONF27 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:-4.3786,-1.863,-.6075;-2.4222,-.7441,1.4019;1.0922,2.9841,-.7855;2.3086,-2.6976,.354;1.6203,-1.363,-1.2251;1.0167,1.4781,1.0204;2.7011,1.2546,-.5501;2.0779,-.5733,.8433;-2.2852,-.2914,-1.1404;2.0083,-1.5494,-.0468;.9338,2.8865,.6211;1.9199,.7069,.3761;-.1048,.863,1.7383;2.3839,2.5687,-1.153;-1.1257,.2689,.8048;3.8527,.5736,-1.1415;-1.2308,.3809,-.5474;-2.9764,-.9099,-.2457;-.0492,3.2729,.8728;1.7145,3.4614,1.1282;-.5559,1.6407,2.3567;.2826,.103,2.4157;3.1458,3.2892,-.837;2.3947,2.4573,-2.2372;3.5645,.068,-2.0644;4.2675,-.1451,-.4381;4.613,1.3247,-1.36;-.556,.947,-1.1715; Optimization Thiamethoxam CONF27 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 1.4668 1.3298 1.4802 1.4628 1.3229 1.3719 1.384 1.2887 1.0858 1.0941 1.5055 1.0913 1.0893 1.0952 1.0899 1.361 1.0911 1.0879 1.0908 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 88.1754 109.9657 117.1442 119.53 120.3376 121.5671 123.5311 114.6666 116.9573 110.1403 120.724 116.6408 122.5928 109.2485 107.8473 110.1005 109.2612 109.7611 110.585 119.3239 116.5676 123.6349 112.3655 107.1317 108.9707 110.6261 110.5761 106.9644 110.6578 111.679 107.4148 108.5106 108.1993 110.325 121.2765 109.2346 129.4879 110.475 110.2629 108.01 109.9691 109.4939 108.5812 116.3927 118.9006 124.7066 120.3866 123.5565 116.0568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -179.7666 -0.0935 -179.9694 0.0982 -64.845 176.5022 55.7611 50.3366 -70.6607 168.2463 177.5512 38.3877 156.1558 -82.4256 -122.1358 -4.3677 117.0509 1.5993 173.9916 161.9575 -25.6501 88.8843 -32.8136 -148.2064 -71.0088 167.2933 51.9005 -16.5249 171.6514 169.3473 -2.4764 -10.1041 112.7538 -127.5332 164.5109 -72.6312 47.0818 93.6666 -28.0984 -146.6007 -80.8289 157.4061 38.9039 171.8314 -10.5237 129.2199 -58.7489 -0.0086 179.8455 179.9994 -0.0706 170.0413 -9.5587 -70.2745 110.1255 48.0396 -131.5605 0.0798 -179.7648 179.7177 -0.1269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00178 0.00290 0.00508 0.00691 0.01013 0.01142 0.01318 0.01530 0.02180 0.02463 0.03868 0.03922 0.04227 0.04937 0.05253 0.05588 0.05951 0.05974 0.06042 0.06267 0.06800 0.07298 0.08266 0.08782 0.09248 0.09943 0.10934 0.11576 0.11732 0.12952 0.13004 0.14604 0.14879 0.16417 0.17308 0.17464 0.18384 0.19843 0.19893 0.20319 0.21313 0.21757 0.22302 0.22964 0.24174 0.26276 0.26457 0.26974 0.27212 0.28521 0.29005 0.30660 0.30753 0.32286 0.32844 0.33455 0.33796 0.33894 0.34178 0.34382 0.34690 0.34748 0.35398 0.35924 0.36657 0.36938 0.38287 0.40012 0.42456 0.43147 0.48887 0.49540 0.52907 0.55080 0.56816 0.64494 0.69406 Angle between quadratic step and forces= 76.82 degrees. 1 2 0.00025697 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 3.27603 3.30751 3.29988 2.68132 2.65639 2.36724 2.37060 2.77086 2.55330 2.77181 2.51286 2.79710 2.76421 2.49985 2.59258 2.61536 2.43531 2.05185 2.06761 2.84504 2.06222 2.05852 2.06954 2.05969 2.57184 2.06184 2.05582 2.06133 2.03985 1.53895 1.91926 2.04455 2.08619 2.10029 2.12175 2.15602 2.00131 2.04129 1.92231 2.10703 2.03577 2.13965 1.90675 1.88229 1.92162 1.90697 1.91569 1.93007 2.08259 2.03449 2.15784 1.96115 1.86980 1.90190 1.93079 1.92992 1.86688 1.93134 1.94917 1.87474 1.89387 1.88843 1.92553 2.11668 1.90650 2.25999 1.92815 1.92445 1.88513 1.91932 1.91103 1.89510 2.03144 2.07521 2.17654 2.10114 2.15647 2.02557 -3.13752 -0.00163 -3.14106 0.00171 -1.13176 3.08054 0.97322 0.87854 -1.23326 2.93645 3.09885 0.66999 2.72543 -1.43860 -2.13167 -0.07623 2.04292 0.02791 3.03673 2.82669 -0.44768 1.55132 -0.57271 -2.58669 -1.23934 2.91982 0.90583 -0.28841 2.99588 2.95567 -0.04322 -0.17635 1.96792 -2.22587 2.87126 -1.26765 0.82173 1.63479 -0.49041 -2.55866 -1.41073 2.74725 0.67900 2.99902 -0.18367 2.25531 -1.02536 -0.00015 3.13890 3.14158 -0.00123 2.96778 -0.16683 -1.22652 1.92205 0.83845 -2.29616 0.00139 -3.13749 3.13667 -0.00221 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00000 0.00003 -0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00025 -0.00026 -0.00025 -0.00001 -0.00003 0.00025 0.00023 0.00029 0.00034 0.00033 0.00003 0.00008 0.00007 -0.00001 0.00001 0.00013 0.00015 0.00002 0.00003 0.00002 -0.00011 -0.00010 -0.00010 -0.00033 -0.00034 -0.00033 -0.00020 -0.00021 -0.00020 0.00003 0.00005 -0.00016 -0.00017 0.00002 -0.00002 0.00001 -0.00001 -0.00031 -0.00038 -0.00035 -0.00042 -0.00034 -0.00041 -0.00002 0.00002 0.00004 0.00008 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00000 0.00003 -0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00025 -0.00026 -0.00025 -0.00001 -0.00003 0.00025 0.00023 0.00029 0.00034 0.00033 0.00003 0.00008 0.00007 -0.00001 0.00001 0.00013 0.00015 0.00002 0.00003 0.00002 -0.00011 -0.00010 -0.00010 -0.00033 -0.00034 -0.00033 -0.00020 -0.00021 -0.00020 0.00003 0.00005 -0.00016 -0.00017 0.00002 -0.00002 0.00001 -0.00001 -0.00031 -0.00038 -0.00035 -0.00042 -0.00034 -0.00041 -0.00002 0.00002 0.00004 0.00008 3.27604 3.30752 3.29988 2.68133 2.65639 2.36724 2.37061 2.77085 2.55326 2.77181 2.51288 2.79709 2.76422 2.49982 2.59261 2.61537 2.43530 2.05185 2.06761 2.84504 2.06222 2.05852 2.06954 2.05969 2.57183 2.06184 2.05582 2.06133 2.03985 1.53895 1.91928 2.04456 2.08623 2.10032 2.12173 2.15601 2.00132 2.04129 1.92231 2.10704 2.03578 2.13963 1.90673 1.88229 1.92162 1.90698 1.91569 1.93007 2.08261 2.03450 2.15781 1.96111 1.86980 1.90193 1.93077 1.92995 1.86688 1.93134 1.94917 1.87473 1.89387 1.88844 1.92552 2.11670 1.90651 2.25996 1.92817 1.92444 1.88512 1.91933 1.91103 1.89510 2.03143 2.07521 2.17655 2.10113 2.15648 2.02558 -3.13756 -0.00162 -3.14108 0.00171 -1.13175 3.08055 0.97321 0.87853 -1.23329 2.93644 3.09887 0.66999 2.72543 -1.43859 -2.13192 -0.07649 2.04268 0.02791 3.03670 2.82694 -0.44745 1.55162 -0.57236 -2.58636 -1.23930 2.91990 0.90590 -0.28842 2.99589 2.95579 -0.04308 -0.17633 1.96795 -2.22585 2.87115 -1.26775 0.82163 1.63446 -0.49075 -2.55899 -1.41093 2.74704 0.67880 2.99906 -0.18362 2.25516 -1.02554 -0.00013 3.13888 -3.14159 -0.00124 2.96747 -0.16721 -1.22687 1.92164 0.83810 -2.29657 0.00137 -3.13747 3.13670 -0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001179 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.033160e-09 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 1.4668 1.3298 1.4802 1.4628 1.3229 1.3719 1.384 1.2887 1.0858 1.0941 1.5055 1.0913 1.0893 1.0952 1.0899 1.361 1.0911 1.0879 1.0908 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 88.1754 109.9657 117.1442 119.53 120.3376 121.5671 123.5311 114.6666 116.9573 110.1403 120.724 116.6408 122.5928 109.2485 107.8473 110.1005 109.2612 109.7611 110.585 119.3239 116.5676 123.6349 112.3655 107.1317 108.9707 110.6261 110.5761 106.9644 110.6578 111.679 107.4148 108.5106 108.1993 110.325 121.2765 109.2346 129.4879 110.475 110.2629 108.01 109.9691 109.4939 108.5812 116.3927 118.9006 124.7066 120.3866 123.5565 116.0568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -179.7666 -0.0935 -179.9694 0.0982 -64.845 176.5022 55.7611 50.3366 -70.6607 168.2463 177.5512 38.3877 156.1558 -82.4256 -122.1358 -4.3677 117.0509 1.5993 173.9916 161.9575 -25.6501 88.8843 -32.8136 -148.2064 -71.0088 167.2933 51.9005 -16.5249 171.6514 169.3473 -2.4764 -10.1041 112.7538 -127.5332 164.5109 -72.6312 47.0818 93.6666 -28.0984 -146.6007 -80.8289 157.4061 38.9039 171.8314 -10.5237 129.2199 -58.7489 -0.0086 179.8455 -180.0006 -0.0706 170.0413 -9.5587 -70.2745 110.1255 48.0396 -131.5605 0.0798 -179.7648 179.7177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1665.3434837801 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 -0.0330698648 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.019473 0.000000 7.311351 5.570955 0.000000 6.807282 5.224413 5.921144 0.000000 6.051297 4.860683 4.401040 2.179140 0.000000 6.551461 4.112115 2.352649 4.421519 3.671298 0.000000 7.735931 5.835526 2.373799 4.073298 2.911280 2.313801 0.000000 6.741983 4.537841 4.034839 2.192102 2.260856 2.316451 2.381478 0.000000 2.671326 2.585936 4.718274 5.396874 4.050778 4.324650 5.253771 4.801211 0.000000 6.419132 4.730421 4.683747 1.252691 1.254467 3.359784 2.931853 1.322863 4.605773 0.000000 7.231087 5.005358 1.418895 5.757117 4.683844 1.466275 2.675522 3.650906 4.854292 4.612858 0.000000 6.873327 4.691613 2.687021 3.426715 2.634050 1.351147 1.329751 1.371936 4.580343 2.297312 2.404847 0.000000 5.585592 2.840092 3.507362 4.518668 4.088101 1.466780 3.641854 2.761885 3.791253 3.670343 2.534064 2.445213 0.000000 8.103634 6.371877 1.405700 5.478225 4.005801 2.789661 1.480161 3.735137 5.475521 4.280591 2.313300 2.453539 4.178817 0.000000 4.137693 1.750260 3.849815 4.560463 3.784763 2.469537 4.177585 3.312716 2.332850 3.722069 3.335792 3.106682 1.505529 4.630324 0.000000 8.600940 6.897801 3.681995 3.914349 2.956517 3.678978 1.462758 2.899149 6.198583 3.017839 4.120259 2.461057 4.902916 2.477439 5.354054 0.000000 3.866169 2.546581 3.497112 4.776702 3.410142 2.951771 4.027788 3.713780 1.383990 3.803743 3.511279 3.299395 2.593212 4.268402 1.360958 5.121695 0.000000 1.733600 1.746221 5.657614 5.611287 4.721695 4.821844 6.083742 5.181245 1.288708 5.029519 5.518500 5.193694 3.914766 6.454225 2.432710 7.045566 2.191901 0.000000 6.878394 4.695453 2.033850 6.440179 5.355411 2.092671 3.696305 4.395362 4.664456 5.322988 1.085790 3.272403 2.561238 3.243464 3.191837 5.154491 3.431779 5.226428 0.000000 8.275695 5.905330 2.068199 6.235832 5.368567 2.105210 2.942787 4.061033 5.935291 5.155092 1.094132 2.862678 3.230108 2.539467 4.285268 4.250021 4.579504 6.557457 1.792054 0.000000 5.972878 3.175194 3.794059 5.571125 5.156343 2.070108 4.382581 3.758908 4.353545 4.746509 2.604541 3.305206 1.091281 4.671390 2.148262 5.728205 3.236784 4.374579 2.263358 3.158923 0.000000 5.893360 3.010189 4.382289 4.024768 4.146624 2.092105 3.996465 2.480524 4.404023 3.431155 3.375341 2.684290 1.089322 4.819866 2.146159 5.061745 3.338867 4.327852 3.541075 3.871274 1.752490 0.000000 9.122143 7.230649 2.076708 6.161276 4.911243 3.356023 2.102261 4.345438 6.512177 5.032901 2.679772 3.105269 4.804651 1.095151 5.483034 2.822525 5.262722 7.447357 3.623789 2.437281 5.159450 5.378660 0.000000 8.197455 6.833334 2.020164 5.770215 4.027255 3.670062 2.094418 4.332988 5.537161 4.582674 3.238553 3.181018 4.959181 1.089942 5.141641 2.621938 4.506754 6.644774 4.038560 3.577232 5.520582 5.626145 1.793473 0.000000 8.303270 6.965331 4.031274 3.882673 2.555808 4.242156 2.108709 3.328135 5.933183 3.018038 4.698621 3.011543 5.343812 2.911691 5.501951 1.091078 5.039248 6.859146 5.653149 5.013031 6.244845 5.553761 3.472433 2.665931 0.000000 8.816738 6.963945 4.471566 3.313652 3.018341 3.915337 2.103666 2.572895 6.591906 2.688697 4.628887 2.626823 4.986955 3.379903 5.550076 1.087893 5.524481 7.286725 5.660005 4.688053 5.853685 4.907688 3.634794 3.676540 1.784572 0.000000 9.569523 7.835936 3.934371 4.942399 4.024651 4.315479 2.077542 3.857970 7.088396 4.095016 4.461050 3.263241 5.663044 2.561087 6.223685 1.090808 5.974998 7.989618 5.524271 4.377002 6.374312 5.873785 2.507092 2.640661 1.781752 1.769079 0.000000 4.777638 3.600669 2.648711 4.880215 3.174174 2.749529 3.330136 3.648106 2.127118 3.751389 3.032320 2.929706 2.945771 3.357639 2.165711 4.424623 1.079441 3.187999 3.137870 4.094670 3.595797 3.779436 4.393325 3.481902 4.306849 4.999739 5.186240 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,.2692,-.8718;2.668,-.2517,1.2246;-2.082,-2.2607,-.8818;-1.0801,3.3521,.7158;-1.0171,2.0079,-.9982;-1.3595,-1.0513,1.0024;-2.935,-.0987,-.3991;-1.6102,1.2511,1.048;2.229,-.3938,-1.3198;-1.2419,2.2137,.2187;-1.8179,-2.3538,.5091;-1.956,.047,.4888;-.0517,-.9459,1.658;-3.153,-1.3791,-1.1091;1.0597,-.675,.6791;-3.7921,.9998,-.8444;1.0384,-.6946,-.6816;3.1483,-.1473,-.451;-1.03,-3.0876,.6499;-2.7235,-2.6543,1.0446;.1206,-1.8861,2.1846;-.0962,-.1621,2.4131;-4.1051,-1.8044,-.7745;-3.1852,-1.1739,-2.179;-3.3936,1.4499,-1.7549;-3.8757,1.7528,-.0636;-4.7848,.5938,-1.0433;.1691,-.9228,-1.2794; 0.5873434 0.2219318 0.1940602 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 -1668.87647438870 -1668.87647439 1 1.664142969668e+03 -7.264507848779e+03 2.266171568292e+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 5.34D+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. 81 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= 8.68D-11 9.17D-07. 3 vectors produced by pass 7 Test12= 3.42D-14 1.15D-09 XBig12= 1.43D-13 5.00D-08. 2 vectors produced by pass 8 Test12= 3.42D-14 1.15D-09 XBig12= 2.64D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 548 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.088 23.160 232.526 7.572 -3.058 240.737 275.085 25.881 243.589 8.268 -2.154 290.920 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14083.700S Thu Sep 5 02:12:44 2024 -101.58340 -88.90642 -19.16685 -19.14545 -19.14273 -14.56924 -14.38596 -14.37990 -14.34951 -14.34019 -10.32473 -10.30160 -10.27423 -10.27204 -10.23673 -10.22903 -10.21624 -10.20869 -9.49771 -7.99248 -7.26262 -7.25240 -7.25204 -5.95544 -5.95176 -5.94815 -1.23171 -1.10409 -1.04163 -1.02643 -1.00029 -0.96395 -0.94392 -0.88406 -0.83582 -0.77949 -0.76386 -0.74320 -0.72570 -0.69633 -0.65023 -0.60340 -0.58755 -0.58258 -0.57213 -0.55023 -0.53819 -0.53107 -0.52061 -0.51145 -0.49986 -0.49185 -0.47956 -0.46240 -0.45668 -0.45000 -0.44660 -0.43235 -0.41478 -0.40807 -0.40474 -0.38437 -0.36853 -0.35654 -0.35025 -0.34330 -0.32303 -0.31577 -0.31336 -0.31049 -0.30342 -0.28578 -0.27722 -0.27047 -0.25507 -0.06964 -0.05098 -0.02069 -0.01762 -0.00263 0.00439 0.01590 0.01816 0.02261 0.02703 0.03859 0.04122 0.04344 0.04705 0.05378 0.05658 0.06098 0.06701 0.06774 0.07500 0.07794 0.08321 0.09025 0.09216 0.09664 0.09971 0.10296 0.10392 0.11355 0.11923 0.12022 0.12421 0.12897 0.13390 0.13817 0.14362 0.14734 0.15040 0.15353 0.15576 0.15882 0.16589 0.17011 0.17177 0.17710 0.17827 0.18025 0.18691 0.18841 0.19144 0.19905 0.20024 0.20691 0.21335 0.21502 0.21725 0.21977 0.22661 0.22747 0.22870 0.23770 0.24143 0.24308 0.24802 0.25197 0.25371 0.25829 0.26315 0.26606 0.26855 0.27227 0.27452 0.28046 0.28424 0.29065 0.29200 0.29864 0.30330 0.30779 0.30910 0.31705 0.31946 0.32294 0.32546 0.33080 0.33509 0.33857 0.34262 0.34763 0.35741 0.36355 0.36800 0.37487 0.37994 0.38559 0.39058 0.39490 0.39740 0.40627 0.41823 0.42022 0.43129 0.43723 0.44346 0.45952 0.46688 0.47175 0.48239 0.48712 0.49044 0.49539 0.51009 0.51841 0.52610 0.53860 0.54898 0.55129 0.56647 0.57679 0.58316 0.59569 0.60226 0.60706 0.61876 0.64038 0.65119 0.66058 0.66584 0.66821 0.68066 0.69329 0.69446 0.69937 0.70826 0.71236 0.72190 0.72673 0.73006 0.73765 0.75397 0.75843 0.76472 0.76985 0.77253 0.80005 0.81310 0.81494 0.82858 0.83266 0.84164 0.84798 0.85341 0.86825 0.87632 0.88071 0.89082 0.90263 0.91084 0.91577 0.92576 0.93498 0.93738 0.94302 0.94519 0.94807 0.95937 0.97847 0.98110 1.00160 1.01438 1.02393 1.03148 1.05360 1.06653 1.07330 1.08236 1.10031 1.11507 1.14768 1.15256 1.16356 1.17293 1.18495 1.19507 1.20140 1.21155 1.22446 1.23772 1.24490 1.25074 1.26732 1.27989 1.28543 1.30330 1.33368 1.34322 1.35785 1.36413 1.37285 1.38028 1.39366 1.42512 1.42955 1.44544 1.46166 1.46737 1.48403 1.51808 1.53353 1.54397 1.56167 1.56763 1.57445 1.57665 1.59334 1.60299 1.60756 1.63255 1.63842 1.65625 1.67113 1.68360 1.68791 1.70585 1.70920 1.72146 1.72836 1.73863 1.74721 1.75536 1.77096 1.78509 1.79012 1.80485 1.81158 1.81642 1.81801 1.84221 1.84846 1.86659 1.87400 1.88665 1.89484 1.90043 1.93983 1.94215 1.95846 1.97051 2.01403 2.02204 2.02735 2.06006 2.07855 2.09649 2.11954 2.14994 2.15585 2.17324 2.17776 2.20007 2.21989 2.23330 2.24682 2.25170 2.27506 2.28343 2.30875 2.34030 2.37534 2.38986 2.41220 2.43294 2.43682 2.45324 2.45606 2.46964 2.47652 2.48751 2.50896 2.52718 2.54302 2.54549 2.56614 2.58326 2.59978 2.61634 2.62066 2.64958 2.65770 2.67122 2.68663 2.71801 2.72629 2.73641 2.74692 2.77751 2.78071 2.80887 2.81443 2.82104 2.83038 2.85146 2.85939 2.86375 2.89077 2.90919 2.91315 2.93030 2.95534 2.97231 2.97934 3.00305 3.00908 3.02589 3.04655 3.05106 3.06474 3.08399 3.15549 3.16117 3.18474 3.21074 3.23463 3.27185 3.27958 3.31559 3.33291 3.41159 3.49192 3.50949 3.53507 3.55833 3.62354 3.64449 3.68131 3.71218 3.73066 3.75594 3.77050 3.78119 3.79970 3.81509 3.84767 3.86909 3.87892 3.93177 3.99572 4.02603 4.03397 4.05507 4.08217 4.11343 4.25014 4.39221 4.45671 4.52917 4.78877 4.82481 4.88299 4.95609 5.02680 5.04591 5.10880 5.11793 5.13603 5.16020 5.20854 5.40008 5.67150 5.84328 6.19927 7.96895 9.76247 17.28191 17.44325 17.48959 23.68237 23.71944 23.79668 23.85505 23.85971 23.90555 23.94658 24.11731 25.81538 25.94348 26.53803 35.34672 35.46514 35.59236 35.61822 35.64782 49.90270 49.90625 49.98085 189.13760 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 0.610605 -0.158785 -0.175561 -0.210794 -0.173362 0.225860 -0.075156 0.040145 -0.018667 -0.268678 -0.208297 -0.181592 -0.934543 -0.062946 1.152425 -0.271415 -0.945454 -0.563811 0.232410 0.224737 0.250713 0.247754 0.218134 0.227327 0.216436 0.204871 0.195657 0.201986 -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 0.610605 -0.158785 -0.175561 -0.210794 -0.173362 0.225860 -0.075156 0.040145 -0.018667 -0.268678 0.248850 -0.181592 -0.436076 0.382515 1.152425 0.345549 -0.743469 -0.563811 -0.00000 -3.17198250e+00 -4.84249126e+00 1.18582801e+00 2.62088006e+02 2.31595412e+01 2.32525733e+02 7.57207876e+00 -3.05783126e+00 2.40736797e+02 -7.2220 0.0011 0.0021 0.0026 2.4325 17.0749 21.7921 34.9768 55.7778 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 14.7027 34.6842 55.6785 79.0982 96.8050 97.2162 115.5072 127.7916 168.2564 187.4464 215.8348 279.3360 286.4360 294.7723 324.9717 331.7378 376.1646 392.0277 431.5700 455.5254 480.4653 511.1920 556.0571 598.2781 610.0078 623.9807 636.6244 685.1873 729.4789 754.2034 777.6406 790.3284 866.2720 876.4148 921.4399 994.7326 999.4277 1012.6939 1029.7038 1061.8928 1091.8671 1109.1585 1126.2257 1150.8770 1166.5627 1191.0286 1213.0945 1239.5604 1279.5935 1285.7424 1311.2628 1319.6518 1332.0872 1357.0838 1362.3689 1383.8453 1411.9587 1448.5219 1454.4521 1462.8005 1473.1018 1483.0336 1490.1324 1497.5234 1512.6744 1544.2262 1581.9566 1625.0506 3039.4166 3054.6285 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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:-4.3786,-1.863,-.6075;-2.4222,-.7441,1.4019;1.0922,2.9841,-.7855;2.3086,-2.6976,.354;1.6203,-1.363,-1.2251;1.0167,1.4781,1.0204;2.7011,1.2546,-.5501;2.0779,-.5733,.8433;-2.2852,-.2914,-1.1404;2.0083,-1.5494,-.0468;.9338,2.8865,.6211;1.9199,.7069,.3761;-.1048,.863,1.7383;2.3839,2.5687,-1.153;-1.1257,.2689,.8048;3.8527,.5736,-1.1415;-1.2308,.3809,-.5474;-2.9764,-.9099,-.2457;-.0492,3.2729,.8728;1.7145,3.4614,1.1282;-.5559,1.6407,2.3567;.2826,.103,2.4157;3.1458,3.2892,-.837;2.3947,2.4573,-2.2372;3.5645,.068,-2.0644;4.2675,-.1451,-.4381;4.613,1.3247,-1.36;-.556,.947,-1.1715; 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 CONF27 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 1665.3434837801 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 -0.0330698648 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.019473 0.000000 7.311351 5.570955 0.000000 6.807282 5.224413 5.921144 0.000000 6.051297 4.860683 4.401040 2.179140 0.000000 6.551461 4.112115 2.352649 4.421519 3.671298 0.000000 7.735931 5.835526 2.373799 4.073298 2.911280 2.313801 0.000000 6.741983 4.537841 4.034839 2.192102 2.260856 2.316451 2.381478 0.000000 2.671326 2.585936 4.718274 5.396874 4.050778 4.324650 5.253771 4.801211 0.000000 6.419132 4.730421 4.683747 1.252691 1.254467 3.359784 2.931853 1.322863 4.605773 0.000000 7.231087 5.005358 1.418895 5.757117 4.683844 1.466275 2.675522 3.650906 4.854292 4.612858 0.000000 6.873327 4.691613 2.687021 3.426715 2.634050 1.351147 1.329751 1.371936 4.580343 2.297312 2.404847 0.000000 5.585592 2.840092 3.507362 4.518668 4.088101 1.466780 3.641854 2.761885 3.791253 3.670343 2.534064 2.445213 0.000000 8.103634 6.371877 1.405700 5.478225 4.005801 2.789661 1.480161 3.735137 5.475521 4.280591 2.313300 2.453539 4.178817 0.000000 4.137693 1.750260 3.849815 4.560463 3.784763 2.469537 4.177585 3.312716 2.332850 3.722069 3.335792 3.106682 1.505529 4.630324 0.000000 8.600940 6.897801 3.681995 3.914349 2.956517 3.678978 1.462758 2.899149 6.198583 3.017839 4.120259 2.461057 4.902916 2.477439 5.354054 0.000000 3.866169 2.546581 3.497112 4.776702 3.410142 2.951771 4.027788 3.713780 1.383990 3.803743 3.511279 3.299395 2.593212 4.268402 1.360958 5.121695 0.000000 1.733600 1.746221 5.657614 5.611287 4.721695 4.821844 6.083742 5.181245 1.288708 5.029519 5.518500 5.193694 3.914766 6.454225 2.432710 7.045566 2.191901 0.000000 6.878394 4.695453 2.033850 6.440179 5.355411 2.092671 3.696305 4.395362 4.664456 5.322988 1.085790 3.272403 2.561238 3.243464 3.191837 5.154491 3.431779 5.226428 0.000000 8.275695 5.905330 2.068199 6.235832 5.368567 2.105210 2.942787 4.061033 5.935291 5.155092 1.094132 2.862678 3.230108 2.539467 4.285268 4.250021 4.579504 6.557457 1.792054 0.000000 5.972878 3.175194 3.794059 5.571125 5.156343 2.070108 4.382581 3.758908 4.353545 4.746509 2.604541 3.305206 1.091281 4.671390 2.148262 5.728205 3.236784 4.374579 2.263358 3.158923 0.000000 5.893360 3.010189 4.382289 4.024768 4.146624 2.092105 3.996465 2.480524 4.404023 3.431155 3.375341 2.684290 1.089322 4.819866 2.146159 5.061745 3.338867 4.327852 3.541075 3.871274 1.752490 0.000000 9.122143 7.230649 2.076708 6.161276 4.911243 3.356023 2.102261 4.345438 6.512177 5.032901 2.679772 3.105269 4.804651 1.095151 5.483034 2.822525 5.262722 7.447357 3.623789 2.437281 5.159450 5.378660 0.000000 8.197455 6.833334 2.020164 5.770215 4.027255 3.670062 2.094418 4.332988 5.537161 4.582674 3.238553 3.181018 4.959181 1.089942 5.141641 2.621938 4.506754 6.644774 4.038560 3.577232 5.520582 5.626145 1.793473 0.000000 8.303270 6.965331 4.031274 3.882673 2.555808 4.242156 2.108709 3.328135 5.933183 3.018038 4.698621 3.011543 5.343812 2.911691 5.501951 1.091078 5.039248 6.859146 5.653149 5.013031 6.244845 5.553761 3.472433 2.665931 0.000000 8.816738 6.963945 4.471566 3.313652 3.018341 3.915337 2.103666 2.572895 6.591906 2.688697 4.628887 2.626823 4.986955 3.379903 5.550076 1.087893 5.524481 7.286725 5.660005 4.688053 5.853685 4.907688 3.634794 3.676540 1.784572 0.000000 9.569523 7.835936 3.934371 4.942399 4.024651 4.315479 2.077542 3.857970 7.088396 4.095016 4.461050 3.263241 5.663044 2.561087 6.223685 1.090808 5.974998 7.989618 5.524271 4.377002 6.374312 5.873785 2.507092 2.640661 1.781752 1.769079 0.000000 4.777638 3.600669 2.648711 4.880215 3.174174 2.749529 3.330136 3.648106 2.127118 3.751389 3.032320 2.929706 2.945771 3.357639 2.165711 4.424623 1.079441 3.187999 3.137870 4.094670 3.595797 3.779436 4.393325 3.481902 4.306849 4.999739 5.186240 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,.2692,-.8718;2.668,-.2517,1.2246;-2.082,-2.2607,-.8818;-1.0801,3.3521,.7158;-1.0171,2.0079,-.9982;-1.3595,-1.0513,1.0024;-2.935,-.0987,-.3991;-1.6102,1.2511,1.048;2.229,-.3938,-1.3198;-1.2419,2.2137,.2187;-1.8179,-2.3538,.5091;-1.956,.047,.4888;-.0517,-.9459,1.658;-3.153,-1.3791,-1.1091;1.0597,-.675,.6791;-3.7921,.9998,-.8444;1.0384,-.6946,-.6816;3.1483,-.1473,-.451;-1.03,-3.0876,.6499;-2.7235,-2.6543,1.0446;.1206,-1.8861,2.1846;-.0962,-.1621,2.4131;-4.1051,-1.8044,-.7745;-3.1852,-1.1739,-2.179;-3.3936,1.4499,-1.7549;-3.8757,1.7528,-.0636;-4.7848,.5938,-1.0433;.1691,-.9228,-1.2794; 0.5873434 0.2219318 0.1940602 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 -1668.87647438874 -1668.87647439 1 1.664142970096e+03 -7.264507848671e+03 2.266171567756e+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. PT181.200S Thu Sep 5 02:13:07 2024 -101.58340 -88.90642 -19.16685 -19.14545 -19.14273 -14.56924 -14.38596 -14.37990 -14.34951 -14.34019 -10.32473 -10.30160 -10.27423 -10.27204 -10.23673 -10.22903 -10.21624 -10.20869 -9.49771 -7.99248 -7.26262 -7.25240 -7.25204 -5.95544 -5.95176 -5.94815 -1.23171 -1.10409 -1.04163 -1.02643 -1.00029 -0.96395 -0.94392 -0.88406 -0.83582 -0.77949 -0.76386 -0.74320 -0.72570 -0.69633 -0.65023 -0.60340 -0.58755 -0.58258 -0.57213 -0.55023 -0.53819 -0.53107 -0.52061 -0.51145 -0.49986 -0.49185 -0.47956 -0.46240 -0.45668 -0.45000 -0.44660 -0.43235 -0.41478 -0.40807 -0.40474 -0.38437 -0.36853 -0.35654 -0.35025 -0.34330 -0.32303 -0.31577 -0.31336 -0.31049 -0.30342 -0.28578 -0.27722 -0.27047 -0.25507 -0.06964 -0.05098 -0.02069 -0.01762 -0.00263 0.00439 0.01590 0.01816 0.02261 0.02703 0.03859 0.04122 0.04344 0.04705 0.05378 0.05658 0.06098 0.06701 0.06774 0.07500 0.07794 0.08321 0.09025 0.09216 0.09664 0.09971 0.10296 0.10392 0.11355 0.11923 0.12022 0.12421 0.12897 0.13390 0.13817 0.14362 0.14734 0.15040 0.15353 0.15576 0.15882 0.16589 0.17011 0.17177 0.17710 0.17827 0.18025 0.18691 0.18841 0.19144 0.19905 0.20024 0.20691 0.21335 0.21502 0.21725 0.21977 0.22661 0.22747 0.22870 0.23770 0.24143 0.24308 0.24802 0.25197 0.25371 0.25829 0.26315 0.26606 0.26855 0.27227 0.27452 0.28046 0.28424 0.29065 0.29200 0.29864 0.30330 0.30779 0.30910 0.31705 0.31946 0.32294 0.32546 0.33080 0.33509 0.33857 0.34262 0.34763 0.35741 0.36355 0.36800 0.37487 0.37994 0.38559 0.39058 0.39490 0.39740 0.40627 0.41823 0.42022 0.43129 0.43723 0.44346 0.45952 0.46688 0.47175 0.48239 0.48712 0.49044 0.49539 0.51009 0.51841 0.52610 0.53860 0.54898 0.55129 0.56647 0.57679 0.58316 0.59569 0.60226 0.60706 0.61876 0.64038 0.65119 0.66058 0.66584 0.66821 0.68066 0.69329 0.69446 0.69937 0.70826 0.71236 0.72190 0.72673 0.73006 0.73765 0.75397 0.75843 0.76472 0.76985 0.77253 0.80005 0.81310 0.81494 0.82858 0.83266 0.84164 0.84798 0.85341 0.86825 0.87632 0.88071 0.89082 0.90263 0.91084 0.91577 0.92576 0.93498 0.93738 0.94302 0.94519 0.94807 0.95937 0.97847 0.98110 1.00160 1.01438 1.02393 1.03148 1.05360 1.06653 1.07330 1.08236 1.10031 1.11507 1.14768 1.15256 1.16356 1.17293 1.18495 1.19507 1.20140 1.21155 1.22446 1.23772 1.24490 1.25074 1.26732 1.27989 1.28543 1.30330 1.33368 1.34322 1.35785 1.36413 1.37285 1.38028 1.39366 1.42512 1.42955 1.44544 1.46166 1.46737 1.48403 1.51808 1.53353 1.54397 1.56167 1.56763 1.57445 1.57665 1.59334 1.60299 1.60756 1.63255 1.63842 1.65625 1.67113 1.68360 1.68791 1.70585 1.70920 1.72146 1.72836 1.73863 1.74721 1.75536 1.77095 1.78509 1.79012 1.80485 1.81158 1.81642 1.81801 1.84221 1.84846 1.86659 1.87400 1.88665 1.89484 1.90043 1.93983 1.94215 1.95846 1.97051 2.01403 2.02204 2.02735 2.06006 2.07855 2.09649 2.11954 2.14994 2.15585 2.17324 2.17776 2.20007 2.21989 2.23330 2.24682 2.25170 2.27506 2.28343 2.30875 2.34030 2.37534 2.38986 2.41220 2.43294 2.43682 2.45324 2.45606 2.46964 2.47652 2.48751 2.50896 2.52718 2.54302 2.54549 2.56614 2.58326 2.59978 2.61634 2.62066 2.64958 2.65770 2.67122 2.68663 2.71801 2.72629 2.73641 2.74692 2.77751 2.78071 2.80887 2.81443 2.82104 2.83038 2.85146 2.85939 2.86375 2.89077 2.90919 2.91315 2.93030 2.95534 2.97231 2.97934 3.00305 3.00908 3.02589 3.04655 3.05106 3.06474 3.08399 3.15549 3.16117 3.18474 3.21074 3.23463 3.27185 3.27958 3.31559 3.33291 3.41159 3.49192 3.50949 3.53507 3.55833 3.62354 3.64449 3.68131 3.71218 3.73066 3.75594 3.77050 3.78119 3.79970 3.81509 3.84767 3.86909 3.87892 3.93177 3.99572 4.02603 4.03397 4.05507 4.08217 4.11343 4.25014 4.39221 4.45671 4.52917 4.78877 4.82481 4.88299 4.95609 5.02680 5.04591 5.10880 5.11793 5.13603 5.16020 5.20854 5.40008 5.67150 5.84328 6.19927 7.96895 9.76247 17.28191 17.44325 17.48959 23.68237 23.71944 23.79668 23.85505 23.85971 23.90555 23.94658 24.11731 25.81538 25.94348 26.53803 35.34672 35.46514 35.59236 35.61822 35.64782 49.90270 49.90625 49.98085 189.13760 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 0.610605 -0.158785 -0.175562 -0.210794 -0.173362 0.225860 -0.075156 0.040145 -0.018668 -0.268678 -0.208296 -0.181592 -0.934543 -0.062946 1.152425 -0.271415 -0.945454 -0.563810 0.232410 0.224737 0.250713 0.247754 0.218134 0.227327 0.216436 0.204871 0.195657 0.201986 0.00000 -8.0624 -12.3084 3.0141 15.0194 -91.1115 -138.4309 -119.9801 13.6903 14.5882 -10.7922 25.3960 -21.9234 -3.4726 13.6903 14.5882 -10.7922 -154.6450 -108.2795 6.5496 3.2473 -13.4985 -21.5181 -18.5644 -18.9757 5.2494 10.0380 -4372.6454 -1809.4471 -789.5796 86.3517 149.7577 123.1754 -98.2297 70.4806 -21.4612 -1046.2422 -950.2851 -416.9296 -26.6717 1.4114 31.9163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8764744 RMSD=2.613e-09 Dipole=1.3179362,5.57919,1.4328491 Quadrupole=5.1925996,-5.1515448,-0.0410549,20.4147027,-12.4094238,1.5909326 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -4.3785712965 -1.8630100637 -0.6075032276 0 -2.4221877509 -0.7440894045 1.4019239495 0 1.092244255 2.9840848153 -0.7855448349 0 2.3085761691 -2.6976256164 0.354038409 0 1.6203231151 -1.3629908067 -1.2251101769 0 1.0166651057 1.4781152286 1.0203620247 0 2.7011016892 1.254612835 -0.5501143861 0 2.0779039473 -0.5733184374 0.843344886 0 -2.2852289159 -0.2914101169 -1.1403951947 0 2.0083323469 -1.5494061023 -0.046812477 0 0.9337626232 2.8865451906 0.6210937884 0 1.9198894928 0.7069022449 0.3761457073 0 -0.1047932243 0.8629817238 1.738264604 0 2.3839213323 2.5686960297 -1.1529887624 0 -1.1257371103 0.2688721911 0.8048174116 0 3.8526962583 0.5736337136 -1.1415174228 0 -1.2307756126 0.3808792425 -0.5474498286 0 -2.9764006864 -0.9099207693 -0.2456915594 0 -0.0492374826 3.272927446 0.8728078587 0 1.7144837739 3.4613772729 1.1282097113 0 -0.5559370806 1.6407267901 2.3567108863 0 0.2825926706 0.103000208 2.4157469823 0 3.1457740279 3.2891787895 -0.8370115715 0 2.3946913529 2.4573316276 -2.2371730608 0 3.5645265212 0.0680157113 -2.064425281 0 4.267521405 -0.1450958603 -0.4380555746 0 4.6129849553 1.3246820948 -1.3600364839 0 -0.5560458728 0.9469717794 -1.1715264239 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:-4.3786,-1.863,-.6075;-2.4222,-.7441,1.4019;1.0922,2.9841,-.7855;2.3086,-2.6976,.354;1.6203,-1.363,-1.2251;1.0167,1.4781,1.0204;2.7011,1.2546,-.5501;2.0779,-.5733,.8433;-2.2852,-.2914,-1.1404;2.0083,-1.5494,-.0468;.9338,2.8865,.6211;1.9199,.7069,.3761;-.1048,.863,1.7383;2.3839,2.5687,-1.153;-1.1257,.2689,.8048;3.8527,.5736,-1.1415;-1.2308,.3809,-.5474;-2.9764,-.9099,-.2457;-.0492,3.2729,.8728;1.7145,3.4614,1.1282;-.5559,1.6407,2.3567;.2826,.103,2.4157;3.1458,3.2892,-.837;2.3947,2.4573,-2.2372;3.5645,.068,-2.0644;4.2675,-.1451,-.4381;4.613,1.3247,-1.36;-.556,.947,-1.1715; 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 CONF27 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 1665.3434837801 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 -0.0330698648 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.019473 0.000000 7.311351 5.570955 0.000000 6.807282 5.224413 5.921144 0.000000 6.051297 4.860683 4.401040 2.179140 0.000000 6.551461 4.112115 2.352649 4.421519 3.671298 0.000000 7.735931 5.835526 2.373799 4.073298 2.911280 2.313801 0.000000 6.741983 4.537841 4.034839 2.192102 2.260856 2.316451 2.381478 0.000000 2.671326 2.585936 4.718274 5.396874 4.050778 4.324650 5.253771 4.801211 0.000000 6.419132 4.730421 4.683747 1.252691 1.254467 3.359784 2.931853 1.322863 4.605773 0.000000 7.231087 5.005358 1.418895 5.757117 4.683844 1.466275 2.675522 3.650906 4.854292 4.612858 0.000000 6.873327 4.691613 2.687021 3.426715 2.634050 1.351147 1.329751 1.371936 4.580343 2.297312 2.404847 0.000000 5.585592 2.840092 3.507362 4.518668 4.088101 1.466780 3.641854 2.761885 3.791253 3.670343 2.534064 2.445213 0.000000 8.103634 6.371877 1.405700 5.478225 4.005801 2.789661 1.480161 3.735137 5.475521 4.280591 2.313300 2.453539 4.178817 0.000000 4.137693 1.750260 3.849815 4.560463 3.784763 2.469537 4.177585 3.312716 2.332850 3.722069 3.335792 3.106682 1.505529 4.630324 0.000000 8.600940 6.897801 3.681995 3.914349 2.956517 3.678978 1.462758 2.899149 6.198583 3.017839 4.120259 2.461057 4.902916 2.477439 5.354054 0.000000 3.866169 2.546581 3.497112 4.776702 3.410142 2.951771 4.027788 3.713780 1.383990 3.803743 3.511279 3.299395 2.593212 4.268402 1.360958 5.121695 0.000000 1.733600 1.746221 5.657614 5.611287 4.721695 4.821844 6.083742 5.181245 1.288708 5.029519 5.518500 5.193694 3.914766 6.454225 2.432710 7.045566 2.191901 0.000000 6.878394 4.695453 2.033850 6.440179 5.355411 2.092671 3.696305 4.395362 4.664456 5.322988 1.085790 3.272403 2.561238 3.243464 3.191837 5.154491 3.431779 5.226428 0.000000 8.275695 5.905330 2.068199 6.235832 5.368567 2.105210 2.942787 4.061033 5.935291 5.155092 1.094132 2.862678 3.230108 2.539467 4.285268 4.250021 4.579504 6.557457 1.792054 0.000000 5.972878 3.175194 3.794059 5.571125 5.156343 2.070108 4.382581 3.758908 4.353545 4.746509 2.604541 3.305206 1.091281 4.671390 2.148262 5.728205 3.236784 4.374579 2.263358 3.158923 0.000000 5.893360 3.010189 4.382289 4.024768 4.146624 2.092105 3.996465 2.480524 4.404023 3.431155 3.375341 2.684290 1.089322 4.819866 2.146159 5.061745 3.338867 4.327852 3.541075 3.871274 1.752490 0.000000 9.122143 7.230649 2.076708 6.161276 4.911243 3.356023 2.102261 4.345438 6.512177 5.032901 2.679772 3.105269 4.804651 1.095151 5.483034 2.822525 5.262722 7.447357 3.623789 2.437281 5.159450 5.378660 0.000000 8.197455 6.833334 2.020164 5.770215 4.027255 3.670062 2.094418 4.332988 5.537161 4.582674 3.238553 3.181018 4.959181 1.089942 5.141641 2.621938 4.506754 6.644774 4.038560 3.577232 5.520582 5.626145 1.793473 0.000000 8.303270 6.965331 4.031274 3.882673 2.555808 4.242156 2.108709 3.328135 5.933183 3.018038 4.698621 3.011543 5.343812 2.911691 5.501951 1.091078 5.039248 6.859146 5.653149 5.013031 6.244845 5.553761 3.472433 2.665931 0.000000 8.816738 6.963945 4.471566 3.313652 3.018341 3.915337 2.103666 2.572895 6.591906 2.688697 4.628887 2.626823 4.986955 3.379903 5.550076 1.087893 5.524481 7.286725 5.660005 4.688053 5.853685 4.907688 3.634794 3.676540 1.784572 0.000000 9.569523 7.835936 3.934371 4.942399 4.024651 4.315479 2.077542 3.857970 7.088396 4.095016 4.461050 3.263241 5.663044 2.561087 6.223685 1.090808 5.974998 7.989618 5.524271 4.377002 6.374312 5.873785 2.507092 2.640661 1.781752 1.769079 0.000000 4.777638 3.600669 2.648711 4.880215 3.174174 2.749529 3.330136 3.648106 2.127118 3.751389 3.032320 2.929706 2.945771 3.357639 2.165711 4.424623 1.079441 3.187999 3.137870 4.094670 3.595797 3.779436 4.393325 3.481902 4.306849 4.999739 5.186240 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,.2692,-.8718;2.668,-.2517,1.2246;-2.082,-2.2607,-.8818;-1.0801,3.3521,.7158;-1.0171,2.0079,-.9982;-1.3595,-1.0513,1.0024;-2.935,-.0987,-.3991;-1.6102,1.2511,1.048;2.229,-.3938,-1.3198;-1.2419,2.2137,.2187;-1.8179,-2.3538,.5091;-1.956,.047,.4888;-.0517,-.9459,1.658;-3.153,-1.3791,-1.1091;1.0597,-.675,.6791;-3.7921,.9998,-.8444;1.0384,-.6946,-.6816;3.1483,-.1473,-.451;-1.03,-3.0876,.6499;-2.7235,-2.6543,1.0446;.1206,-1.8861,2.1846;-.0962,-.1621,2.4131;-4.1051,-1.8044,-.7745;-3.1852,-1.1739,-2.179;-3.3936,1.4499,-1.7549;-3.8757,1.7528,-.0636;-4.7848,.5938,-1.0433;.1691,-.9228,-1.2794; 0.5873434 0.2219318 0.1940602 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 -1668.87647438874 -1668.87647439 1 1.664142970096e+03 -7.264507848671e+03 2.266171567756e+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 4.1104 301.63 0.0053 0.000 72 76 -0.38118 73 76 0.55479 75 76 -0.15054 -1668.72541909 2 Singlet-A 4.3535 284.79 0.0016 0.000 73 76 0.12851 75 76 0.68798 3 Singlet-A 4.7213 262.60 0.0760 0.000 74 76 0.68749 4 Singlet-A 5.0069 247.63 0.1221 0.000 72 76 0.31623 73 76 0.22538 75 77 0.56758 5 Singlet-A 5.1105 242.61 0.3019 0.000 72 76 0.44853 73 76 0.31317 75 77 -0.37940 6 Singlet-A 5.2807 234.79 0.0121 0.000 70 77 -0.10615 74 77 0.55150 75 78 -0.39283 7 Singlet-A 5.3168 233.19 0.0145 0.000 74 77 0.38574 75 78 0.56381 8 Singlet-A 5.3613 231.26 0.0020 0.000 65 76 0.17061 67 76 0.62333 68 76 0.11761 70 76 -0.14062 9 Singlet-A 5.5472 223.51 0.0021 0.000 73 77 0.69131 74 77 0.12756 10 Singlet-A 5.6711 218.63 0.0019 0.000 70 77 -0.16193 75 79 0.63516 75 80 0.15737 75 81 0.10171 PT7879.500S Thu Sep 5 02:29:38 2024 -101.58340 -88.90642 -19.16685 -19.14545 -19.14273 -14.56924 -14.38596 -14.37990 -14.34951 -14.34019 -10.32473 -10.30160 -10.27423 -10.27204 -10.23673 -10.22903 -10.21624 -10.20869 -9.49771 -7.99248 -7.26262 -7.25240 -7.25204 -5.95544 -5.95176 -5.94815 -1.23171 -1.10409 -1.04163 -1.02643 -1.00029 -0.96395 -0.94392 -0.88406 -0.83582 -0.77949 -0.76386 -0.74320 -0.72570 -0.69633 -0.65023 -0.60340 -0.58755 -0.58258 -0.57213 -0.55023 -0.53819 -0.53107 -0.52061 -0.51145 -0.49986 -0.49185 -0.47956 -0.46240 -0.45668 -0.45000 -0.44660 -0.43235 -0.41478 -0.40807 -0.40474 -0.38437 -0.36853 -0.35654 -0.35025 -0.34330 -0.32303 -0.31577 -0.31336 -0.31049 -0.30342 -0.28578 -0.27722 -0.27047 -0.25507 -0.06964 -0.05098 -0.02069 -0.01762 -0.00263 0.00439 0.01590 0.01816 0.02261 0.02703 0.03859 0.04122 0.04344 0.04705 0.05378 0.05658 0.06098 0.06701 0.06774 0.07500 0.07794 0.08321 0.09025 0.09216 0.09664 0.09971 0.10296 0.10392 0.11355 0.11923 0.12022 0.12421 0.12897 0.13390 0.13817 0.14362 0.14734 0.15040 0.15353 0.15576 0.15882 0.16589 0.17011 0.17177 0.17710 0.17827 0.18025 0.18691 0.18841 0.19144 0.19905 0.20024 0.20691 0.21335 0.21502 0.21725 0.21977 0.22661 0.22747 0.22870 0.23770 0.24143 0.24308 0.24802 0.25197 0.25371 0.25829 0.26315 0.26606 0.26855 0.27227 0.27452 0.28046 0.28424 0.29065 0.29200 0.29864 0.30330 0.30779 0.30910 0.31705 0.31946 0.32294 0.32546 0.33080 0.33509 0.33857 0.34262 0.34763 0.35741 0.36355 0.36800 0.37487 0.37994 0.38559 0.39058 0.39490 0.39740 0.40627 0.41823 0.42022 0.43129 0.43723 0.44346 0.45952 0.46688 0.47175 0.48239 0.48712 0.49044 0.49539 0.51009 0.51841 0.52610 0.53860 0.54898 0.55129 0.56647 0.57679 0.58316 0.59569 0.60226 0.60706 0.61876 0.64038 0.65119 0.66058 0.66584 0.66821 0.68066 0.69329 0.69446 0.69937 0.70826 0.71236 0.72190 0.72673 0.73006 0.73765 0.75397 0.75843 0.76472 0.76985 0.77253 0.80005 0.81310 0.81494 0.82858 0.83266 0.84164 0.84798 0.85341 0.86825 0.87632 0.88071 0.89082 0.90263 0.91084 0.91577 0.92576 0.93498 0.93738 0.94302 0.94519 0.94807 0.95937 0.97847 0.98110 1.00160 1.01438 1.02393 1.03148 1.05360 1.06653 1.07330 1.08236 1.10031 1.11507 1.14768 1.15256 1.16356 1.17293 1.18495 1.19507 1.20140 1.21155 1.22446 1.23772 1.24490 1.25074 1.26732 1.27989 1.28543 1.30330 1.33368 1.34322 1.35785 1.36413 1.37285 1.38028 1.39366 1.42512 1.42955 1.44544 1.46166 1.46737 1.48403 1.51808 1.53353 1.54397 1.56167 1.56763 1.57445 1.57665 1.59334 1.60299 1.60756 1.63255 1.63842 1.65625 1.67113 1.68360 1.68791 1.70585 1.70920 1.72146 1.72836 1.73863 1.74721 1.75536 1.77095 1.78509 1.79012 1.80485 1.81158 1.81642 1.81801 1.84221 1.84846 1.86659 1.87400 1.88665 1.89484 1.90043 1.93983 1.94215 1.95846 1.97051 2.01403 2.02204 2.02735 2.06006 2.07855 2.09649 2.11954 2.14994 2.15585 2.17324 2.17776 2.20007 2.21989 2.23330 2.24682 2.25170 2.27506 2.28343 2.30875 2.34030 2.37534 2.38986 2.41220 2.43294 2.43682 2.45324 2.45606 2.46964 2.47652 2.48751 2.50896 2.52718 2.54302 2.54549 2.56614 2.58326 2.59978 2.61634 2.62066 2.64958 2.65770 2.67122 2.68663 2.71801 2.72629 2.73641 2.74692 2.77751 2.78071 2.80887 2.81443 2.82104 2.83038 2.85146 2.85939 2.86375 2.89077 2.90919 2.91315 2.93030 2.95534 2.97231 2.97934 3.00305 3.00908 3.02589 3.04655 3.05106 3.06474 3.08399 3.15549 3.16117 3.18474 3.21074 3.23463 3.27185 3.27958 3.31559 3.33291 3.41159 3.49192 3.50949 3.53507 3.55833 3.62354 3.64449 3.68131 3.71218 3.73066 3.75594 3.77050 3.78119 3.79970 3.81509 3.84767 3.86909 3.87892 3.93177 3.99572 4.02603 4.03397 4.05507 4.08217 4.11343 4.25014 4.39221 4.45671 4.52917 4.78877 4.82481 4.88299 4.95609 5.02680 5.04591 5.10880 5.11793 5.13603 5.16020 5.20854 5.40008 5.67150 5.84328 6.19927 7.96895 9.76247 17.28191 17.44325 17.48959 23.68237 23.71944 23.79668 23.85505 23.85971 23.90555 23.94658 24.11731 25.81538 25.94348 26.53803 35.34672 35.46514 35.59236 35.61822 35.64782 49.90270 49.90625 49.98085 189.13760 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 0.610605 -0.158785 -0.175562 -0.210794 -0.173362 0.225860 -0.075156 0.040145 -0.018668 -0.268678 -0.208296 -0.181592 -0.934543 -0.062946 1.152425 -0.271415 -0.945454 -0.563810 0.232410 0.224737 0.250713 0.247754 0.218134 0.227327 0.216436 0.204871 0.195657 0.201986 -0.00000 -8.0624 -12.3084 3.0141 15.0194 -91.1115 -138.4309 -119.9801 13.6903 14.5882 -10.7922 25.3960 -21.9234 -3.4726 13.6903 14.5882 -10.7922 -154.6450 -108.2795 6.5496 3.2473 -13.4985 -21.5181 -18.5644 -18.9757 5.2494 10.0380 -4372.6454 -1809.4471 -789.5796 86.3517 149.7577 123.1754 -98.2297 70.4806 -21.4612 -1046.2422 -950.2851 -416.9296 -26.6717 1.4114 31.9163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8764744 RMSD=2.446e-09 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -4.3785712965 -1.8630100637 -0.6075032276 0 -2.4221877509 -0.7440894045 1.4019239495 0 1.092244255 2.9840848153 -0.7855448349 0 2.3085761691 -2.6976256164 0.354038409 0 1.6203231151 -1.3629908067 -1.2251101769 0 1.0166651057 1.4781152286 1.0203620247 0 2.7011016892 1.254612835 -0.5501143861 0 2.0779039473 -0.5733184374 0.843344886 0 -2.2852289159 -0.2914101169 -1.1403951947 0 2.0083323469 -1.5494061023 -0.046812477 0 0.9337626232 2.8865451906 0.6210937884 0 1.9198894928 0.7069022449 0.3761457073 0 -0.1047932243 0.8629817238 1.738264604 0 2.3839213323 2.5686960297 -1.1529887624 0 -1.1257371103 0.2688721911 0.8048174116 0 3.8526962583 0.5736337136 -1.1415174228 0 -1.2307756126 0.3808792425 -0.5474498286 0 -2.9764006864 -0.9099207693 -0.2456915594 0 -0.0492374826 3.272927446 0.8728078587 0 1.7144837739 3.4613772729 1.1282097113 0 -0.5559370806 1.6407267901 2.3567108863 0 0.2825926706 0.103000208 2.4157469823 0 3.1457740279 3.2891787895 -0.8370115715 0 2.3946913529 2.4573316276 -2.2371730608 0 3.5645265212 0.0680157113 -2.064425281 0 4.267521405 -0.1450958603 -0.4380555746 0 4.6129849553 1.3246820948 -1.3600364839 0 -0.5560458728 0.9469717794 -1.1715264239 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:-4.3786,-1.863,-.6075;-2.4222,-.7441,1.4019;1.0922,2.9841,-.7855;2.3086,-2.6976,.354;1.6203,-1.363,-1.2251;1.0167,1.4781,1.0204;2.7011,1.2546,-.5501;2.0779,-.5733,.8433;-2.2852,-.2914,-1.1404;2.0083,-1.5494,-.0468;.9338,2.8865,.6211;1.9199,.7069,.3761;-.1048,.863,1.7383;2.3839,2.5687,-1.153;-1.1257,.2689,.8048;3.8527,.5736,-1.1415;-1.2308,.3809,-.5474;-2.9764,-.9099,-.2457;-.0492,3.2729,.8728;1.7145,3.4614,1.1282;-.5559,1.6407,2.3567;.2826,.103,2.4157;3.1458,3.2892,-.837;2.3947,2.4573,-2.2372;3.5645,.068,-2.0644;4.2675,-.1451,-.4381;4.613,1.3247,-1.36;-.556,.947,-1.1715; 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 CONF27 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 1665.3434837801 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 -0.0330698648 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.019473 0.000000 7.311351 5.570955 0.000000 6.807282 5.224413 5.921144 0.000000 6.051297 4.860683 4.401040 2.179140 0.000000 6.551461 4.112115 2.352649 4.421519 3.671298 0.000000 7.735931 5.835526 2.373799 4.073298 2.911280 2.313801 0.000000 6.741983 4.537841 4.034839 2.192102 2.260856 2.316451 2.381478 0.000000 2.671326 2.585936 4.718274 5.396874 4.050778 4.324650 5.253771 4.801211 0.000000 6.419132 4.730421 4.683747 1.252691 1.254467 3.359784 2.931853 1.322863 4.605773 0.000000 7.231087 5.005358 1.418895 5.757117 4.683844 1.466275 2.675522 3.650906 4.854292 4.612858 0.000000 6.873327 4.691613 2.687021 3.426715 2.634050 1.351147 1.329751 1.371936 4.580343 2.297312 2.404847 0.000000 5.585592 2.840092 3.507362 4.518668 4.088101 1.466780 3.641854 2.761885 3.791253 3.670343 2.534064 2.445213 0.000000 8.103634 6.371877 1.405700 5.478225 4.005801 2.789661 1.480161 3.735137 5.475521 4.280591 2.313300 2.453539 4.178817 0.000000 4.137693 1.750260 3.849815 4.560463 3.784763 2.469537 4.177585 3.312716 2.332850 3.722069 3.335792 3.106682 1.505529 4.630324 0.000000 8.600940 6.897801 3.681995 3.914349 2.956517 3.678978 1.462758 2.899149 6.198583 3.017839 4.120259 2.461057 4.902916 2.477439 5.354054 0.000000 3.866169 2.546581 3.497112 4.776702 3.410142 2.951771 4.027788 3.713780 1.383990 3.803743 3.511279 3.299395 2.593212 4.268402 1.360958 5.121695 0.000000 1.733600 1.746221 5.657614 5.611287 4.721695 4.821844 6.083742 5.181245 1.288708 5.029519 5.518500 5.193694 3.914766 6.454225 2.432710 7.045566 2.191901 0.000000 6.878394 4.695453 2.033850 6.440179 5.355411 2.092671 3.696305 4.395362 4.664456 5.322988 1.085790 3.272403 2.561238 3.243464 3.191837 5.154491 3.431779 5.226428 0.000000 8.275695 5.905330 2.068199 6.235832 5.368567 2.105210 2.942787 4.061033 5.935291 5.155092 1.094132 2.862678 3.230108 2.539467 4.285268 4.250021 4.579504 6.557457 1.792054 0.000000 5.972878 3.175194 3.794059 5.571125 5.156343 2.070108 4.382581 3.758908 4.353545 4.746509 2.604541 3.305206 1.091281 4.671390 2.148262 5.728205 3.236784 4.374579 2.263358 3.158923 0.000000 5.893360 3.010189 4.382289 4.024768 4.146624 2.092105 3.996465 2.480524 4.404023 3.431155 3.375341 2.684290 1.089322 4.819866 2.146159 5.061745 3.338867 4.327852 3.541075 3.871274 1.752490 0.000000 9.122143 7.230649 2.076708 6.161276 4.911243 3.356023 2.102261 4.345438 6.512177 5.032901 2.679772 3.105269 4.804651 1.095151 5.483034 2.822525 5.262722 7.447357 3.623789 2.437281 5.159450 5.378660 0.000000 8.197455 6.833334 2.020164 5.770215 4.027255 3.670062 2.094418 4.332988 5.537161 4.582674 3.238553 3.181018 4.959181 1.089942 5.141641 2.621938 4.506754 6.644774 4.038560 3.577232 5.520582 5.626145 1.793473 0.000000 8.303270 6.965331 4.031274 3.882673 2.555808 4.242156 2.108709 3.328135 5.933183 3.018038 4.698621 3.011543 5.343812 2.911691 5.501951 1.091078 5.039248 6.859146 5.653149 5.013031 6.244845 5.553761 3.472433 2.665931 0.000000 8.816738 6.963945 4.471566 3.313652 3.018341 3.915337 2.103666 2.572895 6.591906 2.688697 4.628887 2.626823 4.986955 3.379903 5.550076 1.087893 5.524481 7.286725 5.660005 4.688053 5.853685 4.907688 3.634794 3.676540 1.784572 0.000000 9.569523 7.835936 3.934371 4.942399 4.024651 4.315479 2.077542 3.857970 7.088396 4.095016 4.461050 3.263241 5.663044 2.561087 6.223685 1.090808 5.974998 7.989618 5.524271 4.377002 6.374312 5.873785 2.507092 2.640661 1.781752 1.769079 0.000000 4.777638 3.600669 2.648711 4.880215 3.174174 2.749529 3.330136 3.648106 2.127118 3.751389 3.032320 2.929706 2.945771 3.357639 2.165711 4.424623 1.079441 3.187999 3.137870 4.094670 3.595797 3.779436 4.393325 3.481902 4.306849 4.999739 5.186240 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,.2692,-.8718;2.668,-.2517,1.2246;-2.082,-2.2607,-.8818;-1.0801,3.3521,.7158;-1.0171,2.0079,-.9982;-1.3595,-1.0513,1.0024;-2.935,-.0987,-.3991;-1.6102,1.2511,1.048;2.229,-.3938,-1.3198;-1.2419,2.2137,.2187;-1.8179,-2.3538,.5091;-1.956,.047,.4888;-.0517,-.9459,1.658;-3.153,-1.3791,-1.1091;1.0597,-.675,.6791;-3.7921,.9998,-.8444;1.0384,-.6946,-.6816;3.1483,-.1473,-.451;-1.03,-3.0876,.6499;-2.7235,-2.6543,1.0446;.1206,-1.8861,2.1846;-.0962,-.1621,2.4131;-4.1051,-1.8044,-.7745;-3.1852,-1.1739,-2.179;-3.3936,1.4499,-1.7549;-3.8757,1.7528,-.0636;-4.7848,.5938,-1.0433;.1691,-.9228,-1.2794; 0.5873434 0.2219318 0.1940602 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 -1668.87912711440 -1668.94559267777 -0.066465563375 -1668.94510720776 0.000485470010 -1668.94625795558 -0.001150747815 -1668.94628946098 -0.000031505405 -1668.94629500721 -0.000005546221 -1668.94629611720 -0.000001109998 -1668.94629616153 -0.000000044331 -1668.94629617552 -0.000000013982 -1668.94629617639 -0.000000000877 -1668.94629617641 -0.000000000016 -1668.94629617649 -0.000000000081 -1668.94629617647 0.000000000020 -1668.94629618 13 1.663785253037e+03 -7.264689798733e+03 2.266641413090e+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. PT8479S Thu Sep 5 02:47:38 2024 -101.58097 -88.90411 -19.16590 -19.14352 -19.14103 -14.56649 -14.38360 -14.37754 -14.34682 -14.33834 -10.32096 -10.29832 -10.27145 -10.26920 -10.23420 -10.22653 -10.21441 -10.20638 -9.49521 -7.98872 -7.25933 -7.25034 -7.24998 -5.95144 -5.94800 -5.94516 -1.22528 -1.09992 -1.03640 -1.02209 -0.99543 -0.96052 -0.93930 -0.88019 -0.83153 -0.77567 -0.76068 -0.73995 -0.72268 -0.69360 -0.64754 -0.60045 -0.58488 -0.57971 -0.56977 -0.54785 -0.53506 -0.52890 -0.51843 -0.50918 -0.49785 -0.48985 -0.47758 -0.46013 -0.45517 -0.44778 -0.44371 -0.43089 -0.41318 -0.40624 -0.40316 -0.38217 -0.36697 -0.35572 -0.34847 -0.34182 -0.32130 -0.31455 -0.31214 -0.30892 -0.30199 -0.28435 -0.27596 -0.26924 -0.25396 -0.06674 -0.05211 -0.02397 -0.01605 -0.00314 0.00274 0.01366 0.01603 0.02111 0.02471 0.03575 0.03947 0.04045 0.04576 0.05239 0.05442 0.05937 0.06477 0.06595 0.07333 0.07582 0.08080 0.08694 0.08924 0.09379 0.09634 0.09989 0.10102 0.11047 0.11612 0.11796 0.12098 0.12527 0.13057 0.13467 0.13849 0.14332 0.14681 0.14969 0.15133 0.15475 0.16169 0.16578 0.16739 0.17090 0.17319 0.17430 0.18195 0.18353 0.18518 0.19176 0.19306 0.19860 0.20576 0.20764 0.21019 0.21089 0.21621 0.21743 0.22095 0.22200 0.23346 0.23595 0.23733 0.24105 0.24564 0.24686 0.25023 0.25161 0.25825 0.26072 0.26401 0.26672 0.27071 0.27546 0.27843 0.27958 0.28292 0.28708 0.29505 0.29618 0.30108 0.30463 0.30649 0.31149 0.31682 0.31707 0.32115 0.32229 0.32921 0.33152 0.33606 0.34168 0.34652 0.35055 0.35335 0.35817 0.36751 0.36937 0.37204 0.37642 0.38345 0.38794 0.39016 0.39281 0.40135 0.40242 0.40778 0.40887 0.41257 0.42416 0.42725 0.43059 0.43173 0.43515 0.44968 0.45731 0.46590 0.46894 0.47662 0.47683 0.48189 0.48718 0.49519 0.50317 0.50691 0.51732 0.52020 0.52364 0.52883 0.53325 0.54219 0.54589 0.55113 0.56212 0.56580 0.57074 0.57622 0.58027 0.58577 0.59068 0.59596 0.60300 0.60776 0.61430 0.62187 0.62939 0.63680 0.63925 0.64569 0.65388 0.65673 0.66256 0.66434 0.67412 0.67567 0.68236 0.68691 0.69130 0.70466 0.70723 0.71326 0.72075 0.72572 0.73199 0.73427 0.73579 0.73880 0.74615 0.75325 0.75952 0.76930 0.77691 0.78053 0.78484 0.79080 0.79247 0.79500 0.81204 0.81986 0.82489 0.83086 0.83870 0.84309 0.84888 0.85322 0.86223 0.87183 0.88397 0.88934 0.89552 0.90030 0.90547 0.91014 0.91628 0.92102 0.93074 0.93378 0.94541 0.95243 0.95766 0.97301 0.97552 0.99054 0.99554 1.00577 1.01025 1.02067 1.02096 1.02880 1.03523 1.03715 1.03910 1.05438 1.05977 1.06859 1.07427 1.07863 1.08401 1.09003 1.09593 1.09859 1.10970 1.11010 1.11388 1.12205 1.12783 1.13007 1.13597 1.13679 1.14663 1.14883 1.15737 1.16130 1.16865 1.17242 1.17650 1.17897 1.18892 1.20082 1.20628 1.21316 1.21723 1.22427 1.22706 1.23270 1.24138 1.24517 1.24981 1.25696 1.26773 1.27082 1.28378 1.28631 1.29089 1.29877 1.31401 1.32100 1.32423 1.34232 1.34586 1.34912 1.35663 1.36752 1.36915 1.37522 1.38907 1.39221 1.40840 1.41359 1.42572 1.42794 1.44126 1.44581 1.45756 1.46656 1.47267 1.48936 1.49348 1.49506 1.49910 1.50145 1.51689 1.52385 1.53062 1.53626 1.54709 1.55542 1.56674 1.57267 1.58232 1.58793 1.60331 1.60603 1.61494 1.62078 1.62642 1.63597 1.64926 1.65329 1.66647 1.68650 1.69161 1.70194 1.71574 1.73454 1.74540 1.76035 1.76703 1.77766 1.78443 1.79203 1.80650 1.81446 1.83057 1.84136 1.87166 1.87470 1.89403 1.89594 1.90267 1.90682 1.92183 1.93287 1.93669 1.94565 1.95658 1.96380 1.96655 1.98303 1.99302 2.00026 2.00603 2.02200 2.03684 2.04840 2.05227 2.06985 2.07187 2.08115 2.08903 2.09330 2.10685 2.10834 2.11740 2.13981 2.14777 2.15933 2.16873 2.18916 2.19504 2.20657 2.21377 2.21908 2.22524 2.23148 2.23742 2.25734 2.26910 2.28770 2.29233 2.32240 2.33066 2.34539 2.36715 2.37663 2.38564 2.41041 2.42590 2.44134 2.44698 2.46211 2.46805 2.47962 2.48855 2.50279 2.51765 2.52318 2.55896 2.56060 2.57399 2.59212 2.60649 2.63279 2.66024 2.66704 2.68040 2.68922 2.70059 2.71340 2.74009 2.76036 2.77265 2.78967 2.80542 2.80618 2.81898 2.82420 2.83515 2.86577 2.86951 2.88381 2.89033 2.90036 2.92043 2.93314 2.93744 2.94072 2.96124 2.96409 2.96888 2.99244 2.99685 3.00431 3.01934 3.03608 3.04061 3.05135 3.05804 3.06740 3.08455 3.08637 3.11275 3.12644 3.13437 3.13936 3.14862 3.17022 3.17827 3.18667 3.19055 3.20403 3.21609 3.23773 3.25014 3.25502 3.25903 3.26274 3.27065 3.28097 3.30150 3.30717 3.32382 3.32731 3.33692 3.35345 3.36305 3.37493 3.39078 3.40661 3.41176 3.42361 3.42879 3.44946 3.45708 3.46212 3.46434 3.48461 3.49908 3.51068 3.52532 3.54210 3.54525 3.54722 3.57526 3.60119 3.60346 3.61566 3.62206 3.64588 3.65612 3.66172 3.68109 3.69657 3.71186 3.72311 3.73580 3.74274 3.76367 3.77518 3.79071 3.80867 3.82511 3.82769 3.87011 3.88576 3.90662 3.91151 3.92604 3.92909 3.95287 3.97034 3.99410 4.01335 4.01985 4.03563 4.04819 4.06560 4.07908 4.09180 4.10238 4.11819 4.12772 4.14442 4.16380 4.17320 4.17478 4.20511 4.21366 4.23633 4.24149 4.25486 4.26397 4.27717 4.29111 4.30918 4.33304 4.33832 4.34151 4.35392 4.36731 4.37689 4.38097 4.38983 4.40196 4.43316 4.45552 4.45748 4.47387 4.47996 4.49059 4.51483 4.52258 4.53007 4.54794 4.57396 4.58394 4.58714 4.60940 4.61461 4.62236 4.63843 4.64897 4.67264 4.70216 4.70989 4.72197 4.73620 4.75314 4.76004 4.77092 4.78244 4.80421 4.82235 4.83482 4.87277 4.89480 4.91864 4.92733 4.93311 4.98161 5.01308 5.04503 5.04796 5.05545 5.06539 5.07996 5.08625 5.09820 5.11435 5.12739 5.13218 5.14482 5.14694 5.16236 5.18812 5.24078 5.25678 5.25870 5.26451 5.28288 5.30420 5.32190 5.35369 5.37904 5.42715 5.44797 5.46940 5.48571 5.50234 5.51172 5.59065 5.60389 5.61685 5.62446 5.64634 5.65329 5.69920 5.70142 5.70716 5.72611 5.74591 5.79341 5.81567 5.83977 5.86048 5.87135 5.87765 5.88976 5.92318 5.97814 5.99936 6.09766 6.14304 6.16131 6.16627 6.29686 6.31646 6.32665 6.38450 6.45615 6.49517 6.52258 6.62860 7.12345 7.14831 7.18050 7.21365 7.22940 7.28957 7.29611 7.31208 7.32482 7.35299 7.37155 7.38248 7.39987 7.41080 7.46840 7.47605 7.48956 7.52358 7.53944 7.58688 7.58856 7.64707 7.70439 7.73624 7.74756 7.79194 7.85186 7.87789 7.96078 7.98501 8.02786 8.06502 8.08715 8.11968 8.14220 8.17216 8.19773 8.22636 8.27912 8.37563 8.40451 8.43329 8.48516 8.66048 10.02168 10.14445 10.38296 10.39624 10.41003 10.47592 10.52239 10.52393 10.58567 10.61017 10.66128 10.69284 10.73880 10.80711 10.82129 10.91144 10.96029 11.00162 11.03743 11.16995 11.31709 11.34644 11.41706 11.49655 11.56492 11.72639 14.31539 14.34171 14.40416 14.41057 14.47680 14.48461 14.56815 14.58619 14.60676 14.65302 14.82597 14.89568 15.10442 15.10926 15.41986 17.43982 17.94114 17.94354 24.29684 24.34814 24.38653 24.40436 24.50857 24.71594 25.21668 25.55289 25.93674 26.42175 27.97291 36.04815 36.15808 36.18377 36.26360 36.29882 50.23539 50.30800 50.44119 189.59775 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 -0.472377 -0.427749 -0.687182 -0.600076 -0.454339 -0.467863 -0.744505 -0.546433 -0.760152 0.166352 0.279749 1.602368 -0.375690 0.345043 0.744071 -0.148007 0.049191 0.612469 0.193332 0.180402 0.211040 0.204938 0.172381 0.184124 0.169014 0.181747 0.162868 0.225284 -0.00000 -7.9581 -12.3003 2.9314 14.9406 -91.4936 -137.5864 -119.1478 13.6775 14.2599 -10.4213 24.5824 -21.5105 -3.0719 13.6775 14.2599 -10.4213 -151.7359 -107.0711 6.4145 3.6669 -13.7175 -20.9646 -18.1029 -18.6927 5.0778 9.4948 -4376.9463 -1795.5115 -786.7525 84.4342 143.3223 122.6147 -92.9537 69.0649 -20.7494 -1044.8059 -946.0973 -414.2046 -25.5763 1.5885 31.4967 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.9462962 RMSD=1.823e-09 Dipole=1.2781386,5.5633652,1.4025989 Quadrupole=4.7740265,-4.9505269,0.1765003,20.064271,-12.0418027,1.4468003 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -4.3785712965 -1.8630100637 -0.6075032276 0 -2.4221877509 -0.7440894045 1.4019239495 0 1.092244255 2.9840848153 -0.7855448349 0 2.3085761691 -2.6976256164 0.354038409 0 1.6203231151 -1.3629908067 -1.2251101769 0 1.0166651057 1.4781152286 1.0203620247 0 2.7011016892 1.254612835 -0.5501143861 0 2.0779039473 -0.5733184374 0.843344886 0 -2.2852289159 -0.2914101169 -1.1403951947 0 2.0083323469 -1.5494061023 -0.046812477 0 0.9337626232 2.8865451906 0.6210937884 0 1.9198894928 0.7069022449 0.3761457073 0 -0.1047932243 0.8629817238 1.738264604 0 2.3839213323 2.5686960297 -1.1529887624 0 -1.1257371103 0.2688721911 0.8048174116 0 3.8526962583 0.5736337136 -1.1415174228 0 -1.2307756126 0.3808792425 -0.5474498286 0 -2.9764006864 -0.9099207693 -0.2456915594 0 -0.0492374826 3.272927446 0.8728078587 0 1.7144837739 3.4613772729 1.1282097113 0 -0.5559370806 1.6407267901 2.3567108863 0 0.2825926706 0.103000208 2.4157469823 0 3.1457740279 3.2891787895 -0.8370115715 0 2.3946913529 2.4573316276 -2.2371730608 0 3.5645265212 0.0680157113 -2.064425281 0 4.267521405 -0.1450958603 -0.4380555746 0 4.6129849553 1.3246820948 -1.3600364839 0 -0.5560458728 0.9469717794 -1.1715264239