Gaussian 16 GINC-BELVIS8 VALENTIN Optimization Thiamethoxam/ CONF17 water EM64L-G16RevC.01 19-May-2023 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:-3.7179,-1.6803,-1.4963;-2.0337,.3129,-.095;1.9022,3.3144,.3387;.947,-1.1925,-1.2164;1.7036,-2.7241,.0818;.8812,1.3423,1.0768;2.4891,1.2518,-.5559;1.9313,-.6672,.6977;-2.0747,-2.1715,.5121;1.526,-1.5386,-.1805;.7649,2.7948,.951;1.7477,.6379,.353;-.0978,.6787,1.9334;2.1829,2.6406,-.8561;-1.0126,-.2303,1.1869;3.4836,.5754,-1.3656;-1.1806,-1.5663,1.3501;-2.5751,-1.305,-.2911;-.148,3.0423,.3965;.7012,3.2263,1.9495;-.6604,1.467,2.4352;.4019,.108,2.7157;3.0581,3.1012,-1.3067;1.3433,2.6993,-1.5573;3.0728,.2618,-2.3244;3.8801,-.2898,-.8422;4.307,1.262,-1.547;-.6596,-2.1578,2.0887; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5096997/Gau-7937.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5096997/" chk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF17/o #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/ CONF17 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 1.7027 1.7265 1.7173 1.3922 1.4001 1.2362 1.227 1.4626 1.3307 1.4603 1.3239 1.4535 1.4499 1.3019 1.3623 1.3667 1.2831 1.0964 1.0896 1.4901 1.0908 1.0897 1.0869 1.0954 1.3563 1.0892 1.0862 1.0873 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88.5587 111.0682 122.049 116.6433 121.0019 117.8287 123.4527 118.3544 115.3817 109.8693 121.1544 121.5786 117.2264 110.0917 111.9322 107.6402 109.4991 108.6089 108.9899 119.5169 117.2066 122.8512 113.2588 106.6909 110.5914 110.7746 108.7681 106.5436 109.0161 108.137 111.5154 108.7176 110.1762 109.2136 122.8956 109.0255 128.0688 111.545 110.6601 108.5408 109.423 108.6978 107.8776 116.3233 119.4891 124.1875 120.0053 123.7774 116.2168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 178.5624 -0.3658 -179.4893 0.7399 51.6294 -70.4053 169.8499 -63.5871 178.3742 58.2837 -177.7192 -18.2697 105.1957 -135.8918 168.0237 -68.5109 50.4015 -3.1913 169.5395 170.2449 -17.0242 114.219 -7.9167 -123.3976 -59.5581 178.3062 62.8253 -8.7598 178.9382 178.2939 5.9919 41.4062 159.0788 -81.2722 -145.2797 -27.6071 92.042 94.2226 -27.8481 -146.0455 -78.6889 159.2404 41.0431 -3.9545 178.3367 113.6633 -73.868 0.5598 -179.5499 179.3743 -0.8646 -59.0727 119.6402 60.7559 -120.5312 177.5352 -3.7519 -0.0221 -179.9067 -178.8789 1.2364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1718.1457521118 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= 4.17D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Berny optimization. local minimum Step number 16 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00417 0.00629 0.01040 0.01077 0.01321 0.01571 0.01832 0.02325 0.02479 0.02530 0.02751 0.02950 0.03441 0.03708 0.04765 0.05797 0.06259 0.06510 0.06873 0.07499 0.07589 0.07780 0.07890 0.07994 0.10391 0.11175 0.11527 0.11641 0.12238 0.13601 0.15821 0.15948 0.16068 0.16118 0.18998 0.21071 0.22410 0.23387 0.24043 0.24362 0.24693 0.24992 0.25390 0.26025 0.26817 0.30785 0.31068 0.32807 0.33907 0.33972 0.34192 0.34422 0.34811 0.34826 0.34889 0.35064 0.35099 0.35160 0.35230 0.35322 0.35624 0.36009 0.37211 0.37534 0.39223 0.41882 0.44677 0.45690 0.49987 0.51362 0.52583 0.61756 0.65255 0.66736 0.68924 0.88532 0.90332 -3.26324820e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.27430 3.31081 3.29396 2.66002 2.67298 2.37886 2.36833 2.79226 2.53201 2.79323 2.51767 2.77521 2.76683 2.48592 2.60909 2.60958 2.43881 2.07030 2.05776 2.83156 2.06100 2.05968 2.05367 2.06895 2.57193 2.06269 2.05595 2.05917 2.04204 1.53803 1.93270 2.11777 2.03950 2.11685 2.05745 2.15425 2.06363 2.01369 1.91886 2.10533 2.13156 2.04558 1.92047 1.94106 1.87259 1.91042 1.89553 1.92300 2.09847 2.03931 2.13734 1.98497 1.85642 1.91500 1.93814 1.89127 1.87508 1.90063 1.88176 1.93354 1.89842 1.91994 1.92867 2.15478 1.90408 2.22418 1.92882 1.92258 1.89175 1.91117 1.91248 1.89664 2.03509 2.08257 2.16548 2.10109 2.15345 2.02864 3.11935 -0.00524 -3.13273 0.01096 0.92817 -1.19172 2.98735 -1.10904 3.11713 1.00473 -3.10180 -0.35401 1.78407 -2.39896 2.93018 -1.21493 0.88522 -0.03924 2.96957 2.95345 -0.32093 1.93750 -0.20133 -2.22437 -1.06159 3.08277 1.05973 -0.14219 3.13987 3.13635 0.13522 0.70451 2.75097 -1.41756 -2.56677 -0.52031 1.59435 1.61678 -0.49739 -2.57040 -1.38742 2.78160 0.70859 -0.10732 3.07471 2.05362 -1.22396 0.00863 -3.12324 3.13077 -0.01299 -1.11642 2.00494 0.97676 -2.18507 3.03229 -0.12954 -0.00062 3.13074 -3.12435 0.00701 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00004 -0.00000 -0.00001 0.00000 -0.00001 -0.00008 0.00007 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00003 0.00002 0.00007 0.00001 0.00001 -0.00005 -0.00009 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00005 -0.00009 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00000 -0.00006 0.00000 0.00004 -0.00002 0.00002 0.00003 0.00003 0.00006 0.00005 0.00008 -0.00005 -0.00001 0.00001 -0.00002 -0.00047 -0.00046 -0.00049 -0.00006 -0.00002 0.00042 0.00046 0.00013 0.00017 0.00018 -0.00032 -0.00028 -0.00028 0.00013 0.00008 0.00044 0.00039 -0.00014 -0.00013 -0.00017 -0.00043 -0.00041 -0.00046 -0.00005 -0.00006 -0.00006 0.00025 0.00024 0.00024 0.00023 0.00018 -0.00059 -0.00054 -0.00002 -0.00007 -0.00003 0.00002 -0.00004 -0.00011 -0.00008 -0.00016 -0.00007 -0.00015 0.00001 0.00006 0.00008 0.00012 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00005 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00003 0.00005 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00001 -0.00000 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00017 -0.00018 -0.00016 0.00003 0.00005 0.00005 0.00001 0.00016 0.00019 0.00019 0.00004 0.00007 0.00007 -0.00001 -0.00004 0.00011 0.00008 0.00029 0.00029 0.00030 0.00016 0.00017 0.00018 -0.00014 -0.00010 0.00001 0.00006 0.00013 0.00010 0.00010 -0.00001 -0.00004 -0.00005 -0.00008 -0.00008 -0.00007 0.00007 0.00007 0.00008 -0.00012 -0.00011 0.00011 0.00007 0.00002 -0.00000 0.00004 -0.00003 -0.00021 -0.00018 -0.00019 -0.00017 -0.00021 -0.00019 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00004 0.00002 -0.00002 -0.00003 0.00005 0.00003 0.00001 -0.00006 -0.00002 0.00001 0.00000 -0.00004 -0.00006 0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00006 0.00001 -0.00002 0.00008 0.00000 0.00001 -0.00007 -0.00005 -0.00001 -0.00005 0.00001 0.00004 0.00003 0.00004 -0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00006 -0.00007 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00006 0.00002 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00015 -0.00015 -0.00013 0.00009 0.00010 0.00013 -0.00005 0.00015 0.00020 0.00016 -0.00043 -0.00039 -0.00042 -0.00007 -0.00007 0.00054 0.00053 0.00042 0.00046 0.00048 -0.00016 -0.00011 -0.00010 -0.00001 -0.00001 0.00045 0.00044 -0.00001 -0.00003 -0.00007 -0.00044 -0.00046 -0.00050 -0.00013 -0.00015 -0.00013 0.00033 0.00031 0.00033 0.00012 0.00007 -0.00047 -0.00047 0.00000 -0.00007 0.00001 -0.00001 -0.00024 -0.00029 -0.00028 -0.00033 -0.00028 -0.00033 0.00000 0.00008 0.00005 0.00012 3.27429 3.31077 3.29398 2.66000 2.67295 2.37891 2.36836 2.79227 2.53196 2.79322 2.51768 2.77521 2.76679 2.48586 2.60910 2.60958 2.43884 2.07031 2.05778 2.83154 2.06100 2.05970 2.05367 2.06897 2.57194 2.06270 2.05595 2.05918 2.04204 1.53802 1.93276 2.11778 2.03948 2.11692 2.05745 2.15427 2.06356 2.01365 1.91885 2.10528 2.13157 2.04562 1.92050 1.94110 1.87256 1.91039 1.89554 1.92298 2.09848 2.03937 2.13727 1.98499 1.85641 1.91501 1.93811 1.89130 1.87507 1.90064 1.88174 1.93358 1.89841 1.91995 1.92863 2.15472 1.90410 2.22422 1.92883 1.92259 1.89176 1.91117 1.91247 1.89661 2.03509 2.08256 2.16550 2.10109 2.15346 2.02864 3.11930 -0.00525 -3.13273 0.01096 0.92802 -1.19187 2.98722 -1.10895 3.11723 1.00486 -3.10185 -0.35385 1.78427 -2.39880 2.92974 -1.21532 0.88480 -0.03931 2.96950 2.95398 -0.32040 1.93792 -0.20086 -2.22389 -1.06175 3.08266 1.05963 -0.14219 3.13985 3.13680 0.13566 0.70449 2.75094 -1.41764 -2.56721 -0.52077 1.59385 1.61665 -0.49754 -2.57053 -1.38709 2.78191 0.70892 -0.10720 3.07478 2.05315 -1.22443 0.00864 -3.12331 3.13077 -0.01300 -1.11667 2.00465 0.97648 -2.18539 3.03200 -0.12987 -0.00062 3.13082 -3.12430 0.00713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001407 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.631624e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7327 1.752 1.7431 1.4076 1.4145 1.2588 1.2533 1.4776 1.3399 1.4781 1.3323 1.4686 1.4641 1.3155 1.3807 1.3809 1.2906 1.0956 1.0889 1.4984 1.0906 1.0899 1.0868 1.0948 1.361 1.0915 1.088 1.0897 1.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.1224 110.7355 121.3391 116.8545 121.2865 117.8831 123.4296 118.2372 115.3762 109.9425 120.6266 122.1294 117.2031 110.035 111.2145 107.2914 109.4589 108.6057 110.1796 120.2336 116.8438 122.4606 113.7305 106.3653 109.7215 111.0474 108.3616 107.434 108.8982 107.8169 110.7838 108.7713 110.0042 110.5044 123.4601 109.0958 127.4359 110.5133 110.1557 108.3895 109.5018 109.5769 108.6696 116.6021 119.3227 124.0726 120.3836 123.3837 116.2325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 178.7256 -0.3003 -179.4922 0.6278 53.1804 -68.2803 171.1628 -63.5432 178.5985 57.5666 -177.72 -20.283 102.2199 -137.4501 167.8867 -69.6104 50.7195 -2.2484 170.1436 169.2201 -18.3879 111.0104 -11.5352 -127.4468 -60.8245 176.6299 60.7183 -8.1468 179.9012 179.6994 7.7474 40.3652 157.6188 -81.2204 -147.0651 -29.8115 91.3493 92.6344 -28.4983 -147.2732 -79.4933 159.374 40.5991 -6.1487 176.1681 117.6639 -70.1276 0.4947 -178.9483 179.3798 -0.7442 -63.9664 114.8743 55.9643 -125.1951 173.7372 -7.4221 -0.0355 179.3782 -179.012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0345940166 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-3.7179,-1.6803,-1.4963;-2.0337,.3129,-.0949;1.9022,3.3144,.3387;.947,-1.1925,-1.2164;1.7036,-2.7241,.0817;.8812,1.3423,1.0768;2.4891,1.2518,-.5559;1.9313,-.6672,.6977;-2.0747,-2.1715,.5121;1.526,-1.5386,-.1805;.7649,2.7948,.951;1.7477,.6379,.353;-.0978,.6787,1.9334;2.1829,2.6406,-.8561;-1.0126,-.2303,1.1869;3.4836,.5754,-1.3656;-1.1806,-1.5663,1.3501;-2.5751,-1.305,-.2911;-.148,3.0423,.3965;.7012,3.2263,1.9495;-.6604,1.467,2.4352;.4019,.108,2.7157;3.0581,3.1012,-1.3067;1.3433,2.6993,-1.5573;3.0728,.2618,-2.3244;3.8801,-.2898,-.8422;4.307,1.262,-1.547;-.6596,-2.1578,2.0887; 0.000000 2.961935 0.000000 7.739481 4.968723 0.000000 4.698698 3.522540 4.862391 0.000000 5.742146 4.818866 6.047201 2.145512 0.000000 6.075203 3.305909 2.340193 3.418753 4.266316 0.000000 6.928852 4.642194 2.323609 2.964631 4.102590 2.293311 0.000000 6.144367 4.160485 3.997818 2.215507 2.159200 2.298720 2.359054 0.000000 2.641041 2.557827 6.777958 3.616139 3.842595 4.626293 5.804133 4.283105 0.000000 5.408321 4.013297 4.895170 1.236175 1.227041 3.208696 2.975728 1.301859 3.720860 0.000000 6.790561 3.884109 1.392198 4.541971 5.665237 1.462627 2.761266 3.661944 5.737644 4.542907 0.000000 6.218255 3.821652 2.680957 2.540578 3.373223 1.330682 1.323887 1.362279 4.746434 2.251898 2.444499 0.000000 5.516592 2.827676 3.672843 3.809708 4.272255 1.460298 3.635524 2.730413 3.748589 3.467165 2.487438 2.430007 0.000000 7.341619 4.876174 1.400132 4.043486 5.467061 2.667585 1.453481 3.663157 6.569248 4.284106 2.302178 2.379469 4.102633 0.000000 4.076816 1.726490 4.666935 3.246746 3.849371 2.464044 4.182819 3.016020 2.313357 3.166309 3.516630 3.011356 1.490127 4.756767 0.000000 7.547681 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4.924611 0.000000 6.089448 5.136756 6.109693 2.182383 0.000000 6.193189 3.404425 2.364279 3.503918 4.348360 0.000000 7.102016 4.809234 2.345863 2.967780 4.119596 2.316894 0.000000 6.339348 4.345461 4.029939 2.253135 2.192841 2.317811 2.378191 0.000000 2.669942 2.587006 6.813793 3.726834 4.042940 4.656062 5.833339 4.344312 0.000000 5.692882 4.293061 4.937221 1.258838 1.253265 3.265142 2.973377 1.315493 3.845611 0.000000 6.869521 3.928198 1.407620 4.620332 5.750722 1.477598 2.781845 3.692784 5.755851 4.599964 0.000000 6.381285 3.978015 2.697690 2.586022 3.424071 1.339884 1.332292 1.380669 4.783799 2.278930 2.457232 0.000000 5.588474 2.865232 3.715103 3.919214 4.387776 1.478115 3.673748 2.760067 3.772427 3.550514 2.518197 2.457058 0.000000 7.502720 5.024176 1.414480 4.082635 5.515512 2.703040 1.468575 3.699304 6.604364 4.313968 2.322074 2.400369 4.153654 0.000000 4.135091 1.752005 4.705820 3.402931 4.039757 2.492519 4.233269 3.089610 2.332922 3.310369 3.531398 3.061501 1.498398 4.808956 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0.000000 6.211824 3.754426 4.310189 4.228168 4.135068 2.111891 4.062109 2.630517 4.033405 3.540948 3.279071 2.770384 1.089937 4.766650 2.112366 5.155128 2.672969 4.483988 3.826338 3.293280 1.757767 0.000000 8.471564 6.085672 2.030388 4.807805 6.165275 3.705336 2.089233 4.443368 7.616834 5.028040 3.250914 3.262913 5.177333 1.086754 5.873939 2.593170 6.840814 7.332883 3.624350 4.037904 5.566615 5.708264 0.000000 6.846085 4.526699 2.073275 3.980215 5.743865 3.026161 2.110794 4.131912 6.319905 4.503183 2.575188 2.856115 4.322938 1.094841 4.692502 3.035654 5.732782 5.832411 2.446639 3.598531 4.681678 5.111668 1.792555 0.000000 7.263337 5.723327 4.243520 2.687631 4.022047 4.193413 2.110741 3.363741 6.327991 3.132285 4.745677 3.007575 5.332287 2.948850 5.419977 1.091529 5.835007 6.277982 5.005943 5.733107 6.179982 5.686717 3.060405 3.088905 0.000000 7.937414 6.171645 4.315792 2.996534 3.313434 3.942760 2.103603 2.517530 6.411289 2.663609 4.770826 2.627497 4.983470 3.407470 5.350742 1.087961 5.635621 6.675291 5.366501 5.553249 5.901564 5.001442 3.544441 3.998601 1.779884 0.000000 8.724803 6.749674 3.728892 4.103680 4.984282 4.358269 2.082723 3.818558 7.555031 4.128591 4.642930 3.271248 5.700158 2.641061 6.223373 1.089667 6.803729 7.562937 5.176219 5.456279 6.424007 5.933994 2.258803 3.297861 1.782100 1.769187 0.000000 4.777871 3.599343 6.265655 3.722821 3.133926 3.914278 5.253738 3.198571 2.129848 3.133011 5.263497 3.997456 2.892303 6.251902 2.160542 5.932652 1.080601 3.188891 5.473275 5.581167 3.683520 2.567857 7.217110 6.328854 6.099509 5.594987 6.943063 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:4.3214,-.2508,-1.2788;1.7564,-1.4097,-.1957;-3.2737,-2.0104,-.2393;-.2322,1.7978,-.9451;-.2683,3.2242,.7062;-1.4542,-.9571,.8422;-2.7385,.2314,-.6764;-1.3977,1.3583,.9324;2.894,.7059,.7647;-.6306,2.1365,.2;-2.0377,-2.2386,.3945;-1.842,.2093,.3089;-.3006,-1.0342,1.7632;-3.1385,-1.051,-1.2698;.9916,-.5884,1.1497;-3.2162,1.4645,-1.3048;1.7447,.4902,1.499;3.01,-.1996,-.1476;-1.3354,-2.7446,-.277;-2.2321,-2.8565,1.2698;-.24,-2.0719,2.0935;-.4918,-.4217,2.6442;-4.1102,-.9303,-1.7413;-2.3931,-1.3724,-2.0045;-2.6153,1.7032,-2.1842;-3.1676,2.2892,-.5969;-4.2549,1.3195,-1.6007;1.4897,1.174,2.296; 0.5692447 0.2475357 0.2123085 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= 481 481 481 481 481 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= 4.52D-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= 481 481 481 481 481 MxSgAt= 28 MxSgA2= 28. 1 -3.58296010e+00 -4.53876110e+00 -4.63951231e-01 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 -0.010799702 -0.004558808 -0.011330031 -0.002532878 0.014896952 -0.005999602 0.006127582 0.011498492 0.003983601 -0.013438849 0.007009989 -0.025741600 0.004963716 -0.033270876 0.006059485 -0.001370539 0.000598663 0.003745924 0.003100695 -0.001241079 -0.003116670 0.007703735 0.000916694 0.015077318 -0.001140239 -0.013277104 0.002437699 0.004545227 0.010679967 0.005653360 -0.010093079 0.003723963 0.005599936 0.000301345 0.005267237 -0.000082099 -0.004286736 -0.001088201 0.007842992 0.002953460 0.002492009 -0.012923031 0.003055477 0.001064175 0.005513487 0.006425266 -0.003174863 -0.003685912 0.005587223 -0.002793114 0.008544181 -0.001181729 0.001412116 -0.001368592 0.000250427 -0.000014536 -0.001454195 0.000837599 0.000433339 0.000372443 -0.000329588 0.000604571 -0.000205731 0.000968422 -0.000833649 -0.000131581 0.000636881 0.000511201 0.000586593 -0.001599961 -0.000007367 0.001025390 -0.002174988 -0.000825642 -0.001225163 -0.000758101 -0.001665330 0.001017850 0.001328479 0.001617892 -0.000256501 0.000920853 0.000023309 0.000060450 0.033270876 0.007019468 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1668.87655627068 -1668.87655753106 -0.000001260385 -1668.87655750767 0.000000023395 -1668.87655755255 -0.000000044884 -1668.87655755329 -0.000000000735 -1668.87655755359 -0.000000000307 -1668.87655755372 -0.000000000121 -1668.87655755372 -0.000000000009 -1668.87655755 8 1.664141736991e+03 -7.315826817063e+03 2.291939300166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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) PT61675.900S 2023-05-19T15:38:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.567264 0.141145 -0.160146 -0.225712 -0.201593 -0.035096 -0.099555 -0.136886 0.007658 -0.048504 -0.119548 -0.104278 -0.696847 -0.093051 0.825362 -0.230574 -0.894959 -0.647308 0.219971 0.222765 0.241190 0.238091 0.213533 0.219569 0.213781 0.196585 0.189697 0.197443 -0.00000 -101.58408 -88.90700 -19.16923 -19.14248 -19.14055 -14.56654 -14.38399 -14.38232 -14.34864 -14.34108 -10.32535 -10.30366 -10.27632 -10.27279 -10.23924 -10.22819 -10.21923 -10.20816 -9.49842 -7.99307 -7.26332 -7.25312 -7.25272 -5.95597 -5.95233 -5.94881 -1.22927 -1.10556 -1.03982 -1.02552 -1.00188 -0.96393 -0.94441 -0.88530 -0.83625 -0.78000 -0.76670 -0.74620 -0.72425 -0.69522 -0.64819 -0.60674 -0.58529 -0.57627 -0.56940 -0.55778 -0.54010 -0.53115 -0.52205 -0.51475 -0.50590 -0.48745 -0.47594 -0.46802 -0.45806 -0.45175 -0.44155 -0.43360 -0.41876 -0.40489 -0.39780 -0.38686 -0.37539 -0.35991 -0.34512 -0.34071 -0.32426 -0.31551 -0.31375 -0.31008 -0.30531 -0.28494 -0.27842 -0.26820 -0.25704 -0.06253 -0.05507 -0.02434 -0.02009 -0.00398 0.00683 0.01362 0.01881 0.02224 0.02528 0.03430 0.03788 0.04361 0.04841 0.05103 0.05774 0.06375 0.06725 0.06931 0.07470 0.07612 0.07955 0.09068 0.09363 0.09740 0.10045 0.10660 0.11060 0.11699 0.11945 0.12580 0.12813 0.13084 0.13408 0.13916 0.14318 0.14577 0.14938 0.15239 0.15486 0.15870 0.16713 0.16943 0.17291 0.17407 0.17587 0.18101 0.18287 0.19034 0.19451 0.19782 0.20148 0.20589 0.21035 0.21397 0.21551 0.22171 0.22400 0.22638 0.23080 0.23546 0.23755 0.24239 0.24333 0.25068 0.25443 0.25773 0.26156 0.26363 0.26944 0.27381 0.27944 0.28266 0.28414 0.29355 0.29653 0.29662 0.30012 0.30089 0.30933 0.31505 0.31610 0.32145 0.32318 0.33008 0.33588 0.34481 0.34634 0.35148 0.35889 0.36233 0.36549 0.36667 0.38148 0.38365 0.38525 0.38720 0.39534 0.40040 0.40511 0.41420 0.42284 0.42864 0.43835 0.45475 0.46445 0.46702 0.47803 0.48349 0.48827 0.50154 0.50836 0.51223 0.51883 0.53487 0.54549 0.55897 0.56446 0.56857 0.58418 0.59491 0.60528 0.62223 0.62780 0.64277 0.65047 0.66160 0.66951 0.67535 0.68340 0.68466 0.69161 0.69589 0.69884 0.71104 0.71784 0.72706 0.72972 0.73458 0.74693 0.75227 0.76452 0.77261 0.78407 0.79060 0.80328 0.81304 0.83534 0.83737 0.84255 0.84900 0.85257 0.85848 0.87207 0.87648 0.87748 0.88932 0.90736 0.91748 0.92193 0.92759 0.93426 0.95228 0.95609 0.96470 0.97120 0.97716 0.99054 1.00306 1.00664 1.01733 1.03920 1.04076 1.05166 1.07489 1.09732 1.11345 1.12432 1.14321 1.14966 1.15994 1.16981 1.17264 1.18573 1.20658 1.21739 1.22566 1.23725 1.24621 1.25134 1.26078 1.26952 1.29171 1.29975 1.31657 1.33531 1.34615 1.35942 1.37917 1.39753 1.42582 1.42613 1.43930 1.45374 1.46714 1.48929 1.49283 1.51226 1.52185 1.53816 1.54457 1.56050 1.56861 1.57825 1.59048 1.60541 1.61962 1.62768 1.63559 1.65142 1.66508 1.67100 1.68325 1.68968 1.71652 1.72888 1.72953 1.73860 1.74735 1.75339 1.76274 1.77765 1.78939 1.79641 1.80829 1.82901 1.83382 1.85041 1.85752 1.86727 1.88290 1.89518 1.91560 1.92605 1.94486 1.94660 1.95687 1.96527 1.99911 2.02311 2.02634 2.06097 2.07541 2.09027 2.11435 2.12863 2.15808 2.17015 2.18108 2.19403 2.21133 2.22559 2.23767 2.25207 2.27321 2.29762 2.30849 2.33103 2.38626 2.39081 2.40973 2.42949 2.43804 2.43940 2.44441 2.46257 2.47084 2.49221 2.50119 2.51445 2.54415 2.55390 2.56552 2.57060 2.57738 2.59788 2.61521 2.63685 2.65460 2.67476 2.69568 2.71208 2.71925 2.74747 2.76772 2.77927 2.80738 2.82148 2.82575 2.83664 2.84490 2.85120 2.87144 2.87600 2.89496 2.90532 2.91062 2.93487 2.95394 2.95793 2.97134 2.98746 3.00986 3.01793 3.05201 3.06291 3.07036 3.10143 3.14880 3.17046 3.18495 3.21480 3.26169 3.27313 3.29200 3.29918 3.33191 3.40426 3.49381 3.50774 3.55301 3.56985 3.62630 3.64241 3.66988 3.69434 3.72652 3.74331 3.77507 3.79034 3.80517 3.82906 3.85476 3.87612 3.89154 3.94736 3.97873 4.01010 4.03698 4.04308 4.07161 4.11339 4.27036 4.40199 4.45661 4.54171 4.80948 4.81424 4.86384 4.92956 5.05244 5.07671 5.09260 5.13244 5.13936 5.15183 5.21531 5.37273 5.67140 5.84519 6.19510 7.99548 9.76194 17.30190 17.45678 17.50761 23.67442 23.71847 23.78263 23.84367 23.85203 23.90713 23.94902 24.12049 25.82243 25.94496 26.53237 35.36181 35.46835 35.58185 35.61413 35.65429 49.89138 49.91777 49.98798 189.17240 215.75272 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 0.594026 0.181016 -0.172752 -0.239148 -0.206984 0.002965 -0.111320 -0.123028 0.033376 -0.046825 -0.123590 -0.143804 -0.729181 -0.091251 0.882109 -0.245079 -1.000698 -0.644064 0.223947 0.224657 0.242232 0.241896 0.216951 0.223320 0.216179 0.198971 0.191405 0.204673 -0.00000 -3.27687174e+00 -4.88671852e+00 -3.89284970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3290 -12.4208 -0.9895 14.9876 -114.0302 -134.6257 -109.0851 -5.2390 10.6952 -7.7320 5.2168 -15.3787 10.1619 -5.2390 10.6952 -7.7320 -102.9600 -100.1555 -4.0565 -17.0780 9.3315 -60.8381 -22.5603 -20.3272 -9.5688 12.3033 -4291.8801 -1810.0162 -778.9122 -156.0220 86.0923 8.8671 -82.6212 19.1577 -10.1311 -1021.2559 -783.4023 -401.4213 -28.7990 5.1211 29.8057 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1668.8765576 4.884E-9 1.137E-5 2.6648335,-10.7214893,8.0566559,6.29239,-8.4677631,-2.8449213 C01 [X(C8H10Cl1N5O3S1)] 0.4533109 5.8336478 0.7297343 0.000005901 -0.000014322 0.000008663 0.000011084 0.000003646 0.000012746 -0.000011280 -0.000001956 -0.000017869 -0.000012168 -0.000002550 -0.000022919 0.000007819 -0.000017329 0.000002958 0.000001557 -0.000010841 -0.000023224 0.000022645 0.000001603 0.000001763 -0.000003301 0.000031077 -0.000001082 0.000023939 -0.000021494 0.000025466 0.000014374 0.000019890 0.000031497 0.000003309 0.000000796 0.000002122 -0.000013805 -0.000029443 0.000018930 -0.000000229 0.000009701 -0.000013796 -0.000007510 0.000005668 0.000002729 0.000003726 0.000003177 0.000004032 -0.000018848 0.000011603 -0.000001135 -0.000002272 -0.000009141 -0.000004804 -0.000013485 0.000006923 -0.000009478 -0.000008302 -0.000003428 -0.000004594 -0.000002108 0.000006098 -0.000003492 -0.000002521 0.000003256 -0.000006214 0.000003497 0.000004909 0.000007410 -0.000003573 0.000001052 -0.000004238 -0.000005379 -0.000002454 -0.000009129 -0.000000287 -0.000002334 -0.000001784 0.000002803 0.000001504 0.000002104 0.000000111 0.000002854 -0.000002429 0.000004304 0.000001533 0.000005768 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:-3.9075,-1.6564,-1.4341;-2.1881,.3712,-.01;1.901,3.3413,.3398;1.0766,-1.2478,-1.245;1.8795,-2.7638,.1041;.8786,1.3493,1.0988;2.5088,1.2554,-.5448;1.9635,-.6679,.7434;-2.1033,-2.1702,.4658;1.6414,-1.5631,-.165;.7413,2.8114,.9361;1.7616,.6475,.3755;-.1226,.6755,1.9524;2.2045,2.657,-.8603;-1.0593,-.2154,1.1947;3.4984,.5589,-1.3691;-1.1733,-1.5683,1.2902;-2.6879,-1.2794,-.2624;-.1485,3.0299,.3355;.649,3.2636,1.9224;-.6668,1.4661,2.4702;.3832,.0769,2.7099;3.0888,3.1184,-1.2917;1.3644,2.7094,-1.5605;3.051,.2325,-2.3097;3.8908,-.3038,-.8349;4.3194,1.2454,-1.5741;-.581,-2.1803,1.9553; Gaussian 16 GINC-BELVIS8 VALENTIN Optimization Thiamethoxam/ CONF17 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:-3.9075,-1.6564,-1.4341;-2.1881,.3712,-.01;1.901,3.3413,.3398;1.0766,-1.2478,-1.245;1.8795,-2.7638,.1041;.8786,1.3493,1.0988;2.5088,1.2554,-.5448;1.9635,-.6679,.7434;-2.1033,-2.1702,.4658;1.6414,-1.5631,-.165;.7413,2.8114,.9361;1.7616,.6475,.3755;-.1226,.6755,1.9524;2.2045,2.657,-.8603;-1.0593,-.2154,1.1947;3.4984,.5589,-1.3691;-1.1733,-1.5683,1.2902;-2.6879,-1.2794,-.2624;-.1485,3.0299,.3355;.649,3.2636,1.9224;-.6668,1.4661,2.4702;.3832,.0769,2.7099;3.0888,3.1184,-1.2917;1.3644,2.7094,-1.5605;3.051,.2325,-2.3097;3.8908,-.3038,-.8349;4.3194,1.2454,-1.5741;-.581,-2.1803,1.9553; Optimization Thiamethoxam/ CONF17 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: "/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF17/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 1.7327 1.752 1.7431 1.4076 1.4145 1.2588 1.2533 1.4776 1.3399 1.4781 1.3323 1.4686 1.4641 1.3155 1.3807 1.3809 1.2906 1.0956 1.0889 1.4984 1.0906 1.0899 1.0868 1.0948 1.361 1.0915 1.088 1.0897 1.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 88.1224 110.7355 121.3391 116.8545 121.2865 117.8831 123.4296 118.2372 115.3762 109.9425 120.6266 122.1294 117.2031 110.035 111.2145 107.2914 109.4589 108.6057 110.1796 120.2336 116.8438 122.4606 113.7305 106.3653 109.7215 111.0474 108.3616 107.434 108.8982 107.8169 110.7838 108.7713 110.0042 110.5044 123.4601 109.0958 127.4359 110.5133 110.1557 108.3895 109.5018 109.5769 108.6696 116.6021 119.3227 124.0726 120.3836 123.3837 116.2325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 178.7256 -0.3003 -179.4922 0.6278 53.1804 -68.2803 171.1628 -63.5432 178.5985 57.5666 -177.72 -20.283 102.2199 -137.4501 167.8867 -69.6104 50.7195 -2.2484 170.1436 169.2201 -18.3879 111.0104 -11.5352 -127.4468 -60.8245 176.6299 60.7183 -8.1468 179.9012 179.6994 7.7474 40.3652 157.6188 -81.2204 -147.0651 -29.8115 91.3493 92.6344 -28.4983 -147.2732 -79.4933 159.374 40.5991 -6.1487 176.1681 117.6639 -70.1276 0.4947 -178.9483 179.3798 -0.7442 -63.9664 114.8743 55.9643 -125.1951 173.7372 -7.4221 -0.0355 179.3782 -179.012 0.4017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00142 0.00176 0.00331 0.00416 0.00481 0.00709 0.01178 0.01220 0.01607 0.02165 0.02362 0.03638 0.03812 0.04363 0.04956 0.05213 0.05540 0.05984 0.06049 0.06073 0.06271 0.06314 0.07376 0.08205 0.08922 0.09050 0.10048 0.11068 0.11413 0.11517 0.12701 0.12935 0.13747 0.14613 0.16561 0.17171 0.17434 0.18256 0.19806 0.20150 0.20435 0.21177 0.21457 0.21569 0.23118 0.23180 0.26297 0.26566 0.26921 0.27658 0.28608 0.29508 0.30214 0.32335 0.32659 0.33034 0.33113 0.33371 0.34058 0.34228 0.34421 0.34653 0.34788 0.35153 0.35775 0.36142 0.36890 0.40587 0.41812 0.43405 0.43788 0.48295 0.49302 0.53418 0.56430 0.60513 0.61743 0.68217 Angle between quadratic step and forces= 76.16 degrees. 1 2 0.00055577 0.00000015 0.00000009 0.00000004 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 3.27430 3.31081 3.29396 2.66002 2.67298 2.37886 2.36833 2.79226 2.53201 2.79323 2.51767 2.77521 2.76683 2.48592 2.60909 2.60958 2.43881 2.07030 2.05776 2.83156 2.06100 2.05968 2.05367 2.06895 2.57193 2.06269 2.05595 2.05917 2.04204 1.53803 1.93270 2.11777 2.03950 2.11685 2.05745 2.15425 2.06363 2.01369 1.91886 2.10533 2.13156 2.04558 1.92047 1.94106 1.87259 1.91042 1.89553 1.92300 2.09847 2.03931 2.13734 1.98497 1.85642 1.91500 1.93814 1.89127 1.87508 1.90063 1.88176 1.93354 1.89842 1.91994 1.92867 2.15478 1.90408 2.22418 1.92882 1.92258 1.89175 1.91117 1.91248 1.89664 2.03509 2.08257 2.16548 2.10109 2.15345 2.02864 3.11935 -0.00524 -3.13273 0.01096 0.92817 -1.19172 2.98735 -1.10904 3.11713 1.00473 -3.10180 -0.35401 1.78407 -2.39896 2.93018 -1.21493 0.88522 -0.03924 2.96957 2.95345 -0.32093 1.93750 -0.20133 -2.22437 -1.06159 3.08277 1.05973 -0.14219 3.13987 3.13635 0.13522 0.70451 2.75097 -1.41756 -2.56677 -0.52031 1.59435 1.61678 -0.49739 -2.57040 -1.38742 2.78160 0.70859 -0.10732 3.07471 2.05362 -1.22396 0.00863 -3.12324 3.13077 -0.01299 -1.11642 2.00494 0.97676 -2.18507 3.03229 -0.12954 -0.00062 3.13074 -3.12435 0.00701 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00013 -0.00011 -0.00029 -0.00030 0.00090 0.00089 0.00024 0.00019 0.00018 -0.00087 -0.00092 -0.00093 -0.00061 -0.00063 -0.00058 0.00058 0.00056 0.00060 0.00000 -0.00001 -0.00064 -0.00064 -0.00003 -0.00006 -0.00002 0.00002 -0.00046 -0.00036 -0.00053 -0.00044 -0.00056 -0.00046 0.00003 0.00006 -0.00006 -0.00003 -0.00003 -0.00005 0.00002 -0.00002 -0.00004 0.00008 0.00002 0.00002 -0.00009 -0.00002 0.00005 -0.00000 -0.00005 -0.00004 -0.00004 -0.00004 0.00006 0.00001 0.00001 -0.00004 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00011 0.00008 -0.00006 0.00009 -0.00002 -0.00001 -0.00010 -0.00011 -0.00000 -0.00004 -0.00002 0.00007 0.00006 0.00005 -0.00005 -0.00009 0.00001 0.00002 -0.00003 0.00010 -0.00007 0.00003 -0.00002 0.00002 -0.00008 0.00007 -0.00001 0.00001 -0.00003 0.00004 -0.00002 -0.00000 0.00000 -0.00012 0.00002 0.00011 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00000 -0.00000 -0.00000 0.00005 -0.00003 -0.00002 0.00007 -0.00001 0.00003 -0.00001 -0.00039 -0.00035 -0.00037 0.00010 0.00014 0.00013 -0.00001 0.00037 0.00042 0.00039 -0.00045 -0.00041 -0.00043 -0.00003 -0.00003 0.00082 0.00082 0.00059 0.00069 0.00071 -0.00023 -0.00013 -0.00011 -0.00029 -0.00030 0.00090 0.00089 0.00024 0.00019 0.00018 -0.00087 -0.00092 -0.00093 -0.00061 -0.00063 -0.00058 0.00058 0.00056 0.00060 0.00000 -0.00001 -0.00064 -0.00064 -0.00003 -0.00006 -0.00002 0.00002 -0.00046 -0.00036 -0.00053 -0.00044 -0.00056 -0.00046 0.00003 0.00006 -0.00006 -0.00003 3.27427 3.31076 3.29398 2.66000 2.67294 2.37894 2.36835 2.79227 2.53193 2.79322 2.51771 2.77520 2.76678 2.48588 2.60905 2.60954 2.43887 2.07030 2.05777 2.83152 2.06100 2.05970 2.05367 2.06897 2.57194 2.06270 2.05596 2.05918 2.04204 1.53803 1.93280 2.11784 2.03944 2.11694 2.05742 2.15424 2.06353 2.01359 1.91885 2.10529 2.13154 2.04565 1.92053 1.94111 1.87254 1.91033 1.89554 1.92302 2.09844 2.03941 2.13727 1.98500 1.85640 1.91502 1.93806 1.89133 1.87506 1.90064 1.88172 1.93359 1.89840 1.91993 1.92867 2.15466 1.90410 2.22428 1.92885 1.92258 1.89175 1.91116 1.91248 1.89660 2.03510 2.08257 2.16547 2.10114 2.15342 2.02862 3.11942 -0.00525 -3.13270 0.01095 0.92779 -1.19207 2.98698 -1.10894 3.11727 1.00486 -3.10181 -0.35363 1.78449 -2.39856 2.92973 -1.21534 0.88480 -0.03927 2.96953 2.95427 -0.32012 1.93808 -0.20063 -2.22365 -1.06182 3.08265 1.05963 -0.14248 3.13957 3.13724 0.13611 0.70475 2.75116 -1.41738 -2.56764 -0.52123 1.59342 1.61617 -0.49801 -2.57098 -1.38684 2.78216 0.70919 -0.10731 3.07471 2.05298 -1.22460 0.00860 -3.12330 3.13075 -0.01297 -1.11689 2.00457 0.97623 -2.18550 3.03173 -0.13000 -0.00059 3.13080 -3.12441 0.00698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001827 0.000556 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.091198e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1690.8964156500 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 -0.0338882138 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.015912 0.000000 7.865305 5.066030 0.000000 5.004410 3.847717 4.924611 0.000000 6.089448 5.136756 6.109693 2.182383 0.000000 6.193189 3.404425 2.364279 3.503918 4.348360 0.000000 7.102016 4.809234 2.345863 2.967780 4.119596 2.316894 0.000000 6.339348 4.345461 4.029939 2.253135 2.192841 2.317811 2.378191 0.000000 2.669942 2.587006 6.813793 3.726834 4.042940 4.656062 5.833339 4.344312 0.000000 5.692882 4.293061 4.937221 1.258838 1.253265 3.265142 2.973377 1.315493 3.845611 0.000000 6.869521 3.928198 1.407620 4.620332 5.750722 1.477598 2.781845 3.692784 5.755851 4.599964 0.000000 6.381285 3.978015 2.697690 2.586022 3.424071 1.339884 1.332292 1.380669 4.783799 2.278930 2.457232 0.000000 5.588474 2.865232 3.715103 3.919214 4.387776 1.478115 3.673748 2.760067 3.772427 3.550514 2.518197 2.457058 0.000000 7.502720 5.024176 1.414480 4.082635 5.515512 2.703040 1.468575 3.699304 6.604364 4.313968 2.322074 2.400369 4.153654 0.000000 4.135091 1.752005 4.705820 3.402931 4.039757 2.492519 4.233269 3.089610 2.332922 3.310369 3.531398 3.061501 1.498398 4.808956 0.000000 7.730382 5.849626 3.635064 3.024012 3.978882 3.684893 1.464145 2.885010 6.495650 3.066172 4.241396 2.463335 4.914954 2.516955 5.286272 0.000000 3.860754 2.545982 5.870175 3.404719 3.486453 3.571938 4.989843 3.308977 1.380932 3.168591 4.793004 3.789410 2.564536 5.821277 1.361006 5.781114 0.000000 1.732683 1.743088 6.540096 3.890780 4.816492 4.634951 5.788906 4.798078 1.290565 4.339645 5.470947 4.890602 3.912540 6.307830 2.430588 6.547861 2.188208 0.000000 6.262767 3.368605 2.073091 4.722038 6.142699 2.112362 3.314380 4.277906 5.556916 4.954795 1.095555 3.053828 2.856271 2.665607 3.478475 4.723444 4.806750 5.037497 0.000000 7.498893 4.488714 2.019488 5.528868 6.414789 2.096606 3.684990 4.309822 6.262833 5.351601 1.088922 3.236477 2.700830 3.245191 3.943504 5.125273 5.202613 6.045452 1.791384 0.000000 5.957773 3.108722 3.827412 4.920149 5.474839 2.069480 4.384026 3.801914 4.393633 4.631255 2.479159 3.309835 1.090634 4.555801 2.146741 5.736918 3.294882 4.369217 2.696544 2.293997 0.000000 6.211824 3.754426 4.310189 4.228168 4.135068 2.111891 4.062109 2.630517 4.033405 3.540948 3.279071 2.770384 1.089937 4.766650 2.112366 5.155128 2.672969 4.483988 3.826338 3.293280 1.757767 0.000000 8.471564 6.085672 2.030388 4.807805 6.165275 3.705336 2.089233 4.443368 7.616834 5.028040 3.250914 3.262913 5.177333 1.086754 5.873939 2.593170 6.840814 7.332883 3.624350 4.037904 5.566615 5.708264 0.000000 6.846085 4.526699 2.073275 3.980215 5.743865 3.026161 2.110794 4.131912 6.319905 4.503183 2.575188 2.856115 4.322938 1.094841 4.692502 3.035654 5.732782 5.832411 2.446639 3.598531 4.681678 5.111668 1.792555 0.000000 7.263337 5.723327 4.243520 2.687631 4.022047 4.193413 2.110741 3.363741 6.327991 3.132285 4.745677 3.007575 5.332287 2.948850 5.419977 1.091529 5.835007 6.277982 5.005943 5.733107 6.179982 5.686717 3.060405 3.088905 0.000000 7.937414 6.171645 4.315792 2.996534 3.313434 3.942760 2.103603 2.517530 6.411289 2.663609 4.770826 2.627497 4.983470 3.407470 5.350742 1.087961 5.635621 6.675291 5.366501 5.553249 5.901564 5.001442 3.544441 3.998601 1.779884 0.000000 8.724803 6.749674 3.728892 4.103680 4.984282 4.358269 2.082723 3.818558 7.555031 4.128591 4.642930 3.271248 5.700158 2.641061 6.223373 1.089667 6.803729 7.562937 5.176219 5.456279 6.424007 5.933994 2.258803 3.297861 1.782100 1.769187 0.000000 4.777871 3.599343 6.265655 3.722821 3.133926 3.914278 5.253738 3.198571 2.129848 3.133011 5.263497 3.997456 2.892303 6.251902 2.160542 5.932652 1.080601 3.188891 5.473275 5.581167 3.683520 2.567857 7.217110 6.328854 6.099509 5.594987 6.943063 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:4.3214,-.2508,-1.2788;1.7564,-1.4097,-.1957;-3.2737,-2.0104,-.2393;-.2322,1.7978,-.9451;-.2683,3.2242,.7062;-1.4542,-.9571,.8422;-2.7385,.2314,-.6764;-1.3977,1.3583,.9324;2.894,.7059,.7647;-.6306,2.1365,.2;-2.0377,-2.2386,.3945;-1.842,.2093,.3089;-.3006,-1.0342,1.7632;-3.1385,-1.051,-1.2698;.9916,-.5884,1.1497;-3.2162,1.4645,-1.3048;1.7447,.4902,1.499;3.01,-.1996,-.1476;-1.3354,-2.7446,-.277;-2.2321,-2.8565,1.2698;-.24,-2.0719,2.0935;-.4918,-.4217,2.6442;-4.1102,-.9303,-1.7413;-2.3931,-1.3724,-2.0045;-2.6153,1.7032,-2.1842;-3.1676,2.2892,-.5969;-4.2549,1.3195,-1.6007;1.4897,1.174,2.296; 0.5692447 0.2475357 0.2123085 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= 4.52D-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= 481 481 481 481 481 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87655755364 -1668.87655755 1 1.664141736163e+03 -7.315826816245e+03 2.291939300176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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. 8660 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 1.72D+02 6.52D+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= 4.70D+01 9.03D-01. 84 vectors produced by pass 2 Test12= 3.42D-14 1.15D-09 XBig12= 5.59D-01 9.85D-02. 84 vectors produced by pass 3 Test12= 3.42D-14 1.15D-09 XBig12= 4.19D-03 7.94D-03. 84 vectors produced by pass 4 Test12= 3.42D-14 1.15D-09 XBig12= 1.61D-05 4.37D-04. 82 vectors produced by pass 5 Test12= 3.42D-14 1.15D-09 XBig12= 3.34D-08 2.43D-05. 41 vectors produced by pass 6 Test12= 3.42D-14 1.15D-09 XBig12= 5.71D-11 7.87D-07. 3 vectors produced by pass 7 Test12= 3.42D-14 1.15D-09 XBig12= 8.76D-14 3.53D-08. 1 vectors produced by pass 8 Test12= 3.42D-14 1.15D-09 XBig12= 1.61D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 547 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.066 28.639 251.167 -12.353 11.795 229.561 265.491 36.879 279.572 -21.481 20.576 262.489 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38455.900S 2023-05-19T16:05:20.000 -101.58408 -88.90700 -19.16923 -19.14248 -19.14055 -14.56654 -14.38399 -14.38232 -14.34864 -14.34108 -10.32535 -10.30366 -10.27632 -10.27279 -10.23924 -10.22819 -10.21923 -10.20816 -9.49842 -7.99307 -7.26332 -7.25312 -7.25272 -5.95597 -5.95233 -5.94881 -1.22927 -1.10556 -1.03982 -1.02552 -1.00188 -0.96393 -0.94441 -0.88530 -0.83625 -0.78000 -0.76670 -0.74620 -0.72425 -0.69522 -0.64819 -0.60674 -0.58529 -0.57627 -0.56940 -0.55778 -0.54010 -0.53115 -0.52205 -0.51475 -0.50590 -0.48745 -0.47594 -0.46802 -0.45806 -0.45175 -0.44155 -0.43360 -0.41876 -0.40489 -0.39780 -0.38686 -0.37539 -0.35991 -0.34512 -0.34071 -0.32426 -0.31551 -0.31375 -0.31008 -0.30531 -0.28494 -0.27842 -0.26820 -0.25704 -0.06253 -0.05507 -0.02434 -0.02009 -0.00398 0.00683 0.01362 0.01881 0.02224 0.02528 0.03430 0.03788 0.04361 0.04841 0.05103 0.05774 0.06375 0.06725 0.06931 0.07470 0.07612 0.07955 0.09068 0.09363 0.09740 0.10045 0.10660 0.11060 0.11699 0.11945 0.12580 0.12813 0.13084 0.13408 0.13916 0.14318 0.14577 0.14938 0.15239 0.15486 0.15870 0.16713 0.16943 0.17291 0.17407 0.17587 0.18101 0.18287 0.19034 0.19451 0.19782 0.20148 0.20589 0.21035 0.21397 0.21551 0.22171 0.22400 0.22638 0.23080 0.23546 0.23755 0.24239 0.24333 0.25068 0.25443 0.25773 0.26156 0.26363 0.26944 0.27381 0.27944 0.28266 0.28414 0.29355 0.29653 0.29662 0.30012 0.30089 0.30933 0.31505 0.31610 0.32145 0.32318 0.33008 0.33588 0.34481 0.34634 0.35148 0.35889 0.36233 0.36549 0.36667 0.38148 0.38365 0.38525 0.38720 0.39534 0.40040 0.40511 0.41420 0.42284 0.42864 0.43835 0.45475 0.46445 0.46702 0.47803 0.48349 0.48827 0.50154 0.50836 0.51223 0.51883 0.53487 0.54549 0.55897 0.56446 0.56857 0.58418 0.59491 0.60528 0.62223 0.62780 0.64277 0.65047 0.66160 0.66951 0.67535 0.68340 0.68466 0.69161 0.69589 0.69884 0.71104 0.71784 0.72706 0.72972 0.73458 0.74693 0.75227 0.76452 0.77261 0.78407 0.79060 0.80328 0.81304 0.83534 0.83737 0.84255 0.84900 0.85257 0.85848 0.87207 0.87648 0.87748 0.88932 0.90736 0.91748 0.92193 0.92759 0.93426 0.95228 0.95609 0.96470 0.97120 0.97716 0.99054 1.00306 1.00664 1.01733 1.03920 1.04076 1.05166 1.07489 1.09732 1.11345 1.12432 1.14321 1.14966 1.15994 1.16981 1.17264 1.18573 1.20658 1.21739 1.22566 1.23725 1.24621 1.25134 1.26078 1.26952 1.29171 1.29975 1.31657 1.33531 1.34615 1.35942 1.37917 1.39753 1.42582 1.42613 1.43930 1.45374 1.46714 1.48929 1.49283 1.51226 1.52185 1.53816 1.54457 1.56050 1.56861 1.57825 1.59048 1.60541 1.61962 1.62768 1.63559 1.65142 1.66508 1.67100 1.68325 1.68968 1.71652 1.72888 1.72953 1.73860 1.74735 1.75339 1.76274 1.77765 1.78939 1.79641 1.80829 1.82901 1.83382 1.85041 1.85752 1.86727 1.88290 1.89518 1.91560 1.92605 1.94486 1.94660 1.95687 1.96527 1.99911 2.02311 2.02634 2.06097 2.07541 2.09027 2.11435 2.12863 2.15808 2.17015 2.18108 2.19403 2.21133 2.22559 2.23767 2.25207 2.27321 2.29762 2.30849 2.33103 2.38626 2.39081 2.40973 2.42949 2.43804 2.43940 2.44441 2.46257 2.47084 2.49221 2.50119 2.51445 2.54415 2.55390 2.56552 2.57060 2.57738 2.59788 2.61521 2.63685 2.65460 2.67476 2.69568 2.71208 2.71925 2.74747 2.76772 2.77927 2.80738 2.82148 2.82575 2.83664 2.84490 2.85120 2.87144 2.87600 2.89496 2.90532 2.91062 2.93487 2.95394 2.95793 2.97134 2.98746 3.00986 3.01793 3.05201 3.06291 3.07036 3.10143 3.14880 3.17046 3.18495 3.21480 3.26169 3.27313 3.29200 3.29918 3.33191 3.40426 3.49381 3.50774 3.55301 3.56985 3.62630 3.64241 3.66988 3.69434 3.72652 3.74331 3.77507 3.79034 3.80517 3.82906 3.85476 3.87612 3.89154 3.94736 3.97873 4.01010 4.03698 4.04308 4.07161 4.11339 4.27036 4.40199 4.45661 4.54171 4.80948 4.81424 4.86384 4.92956 5.05244 5.07671 5.09260 5.13244 5.13936 5.15183 5.21531 5.37273 5.67140 5.84519 6.19510 7.99548 9.76194 17.30190 17.45678 17.50761 23.67442 23.71847 23.78263 23.84367 23.85203 23.90713 23.94902 24.12049 25.82243 25.94496 26.53237 35.36181 35.46835 35.58185 35.61413 35.65429 49.89138 49.91777 49.98798 189.17240 215.75272 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 0.594026 0.181016 -0.172752 -0.239148 -0.206984 0.002965 -0.111320 -0.123029 0.033376 -0.046825 -0.123590 -0.143804 -0.729181 -0.091251 0.882109 -0.245079 -1.000699 -0.644064 0.223947 0.224657 0.242232 0.241896 0.216952 0.223321 0.216179 0.198971 0.191405 0.204673 -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 0.594026 0.181016 -0.172752 -0.239148 -0.206984 0.002965 -0.111320 -0.123029 0.033376 -0.046825 0.325015 -0.143804 -0.245054 0.349021 0.882109 0.361476 -0.796025 -0.644064 0.00000 -3.27687125e+00 -4.88671829e+00 -3.89284619e-01 2.50065814e+02 2.86385286e+01 2.51166953e+02 -1.23525278e+01 1.17947531e+01 2.29561353e+02 -11.3217 -0.0004 0.0005 0.0010 3.4285 7.6912 24.0948 30.6981 66.1943 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 23.6394 30.3952 66.1861 70.5136 87.4711 100.6147 104.9695 135.5424 145.8740 168.4703 191.5092 237.3832 263.1689 287.3292 330.7114 343.7432 375.0213 402.8279 415.4039 447.8212 476.4360 535.0268 557.3585 599.9423 615.0677 636.6599 646.9533 662.3256 691.8741 751.4649 767.9643 779.7119 880.2453 885.1436 920.3132 970.0812 1020.7021 1034.3765 1056.0940 1070.7427 1090.8142 1124.4037 1148.4444 1152.4939 1173.7646 1186.3351 1236.3186 1265.9796 1276.9716 1286.1331 1299.7151 1319.6962 1338.2379 1349.8242 1352.7892 1382.7469 1400.6211 1447.8105 1454.4853 1460.9356 1473.2893 1481.7311 1487.8093 1501.8880 1520.0114 1554.3021 1580.1185 1627.0201 3035.0153 3046.8087 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1668.8765576 3.104E-9 1.137E-5 0.2026223 0.2192533 -1668.6573042 -1668.65636 -1668.720677 2.664828,-10.721485,8.056657,6.2923822,-8.4677636,-2.8449189 C01 [X(C8H10Cl1N5O3S1)] 0.4533106 5.8336473 0.7297346 -0.6111596 -0.2149871 -0.5115994 -0.2572768 -0.1717658 -0.2169097 -0.5561829 -0.1918993 -0.512334 0.0783025 -0.0476112 -0.2003637 -0.15252 -0.4484203 -0.0570287 -0.1581347 0.0266165 0.0456584 -0.9123073 -0.1006173 0.2447591 -0.032929 -0.9605623 -0.0397779 0.3202244 -0.0719263 -0.9429553 -0.7016733 0.0214887 -0.6001709 0.1307997 -0.8205454 0.2073693 -0.5577476 -0.1071402 -1.574169 -0.5580781 0.2923723 -0.1399492 0.3532503 -2.3192025 0.2242917 -0.1370669 0.2475059 -0.6701472 -1.3284787 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9075,-1.6564,-1.4341;-2.1881,.3712,-.01;1.901,3.3413,.3398;1.0766,-1.2478,-1.245;1.8795,-2.7638,.1041;.8786,1.3493,1.0988;2.5088,1.2554,-.5448;1.9635,-.6679,.7434;-2.1033,-2.1702,.4658;1.6414,-1.5631,-.165;.7413,2.8114,.9361;1.7616,.6475,.3755;-.1226,.6755,1.9524;2.2045,2.657,-.8603;-1.0593,-.2154,1.1947;3.4984,.5589,-1.3691;-1.1733,-1.5683,1.2902;-2.6879,-1.2794,-.2624;-.1485,3.0299,.3355;.649,3.2636,1.9224;-.6668,1.4661,2.4702;.3832,.0769,2.7099;3.0888,3.1184,-1.2917;1.3644,2.7094,-1.5605;3.051,.2325,-2.3097;3.8908,-.3038,-.8349;4.3194,1.2454,-1.5741;-.581,-2.1803,1.9553; Gaussian 16 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9075,-1.6564,-1.4341;-2.1881,.3712,-.01;1.901,3.3413,.3398;1.0766,-1.2478,-1.245;1.8795,-2.7638,.1041;.8786,1.3493,1.0988;2.5088,1.2554,-.5448;1.9635,-.6679,.7434;-2.1033,-2.1702,.4658;1.6414,-1.5631,-.165;.7413,2.8114,.9361;1.7616,.6475,.3755;-.1226,.6755,1.9524;2.2045,2.657,-.8603;-1.0593,-.2154,1.1947;3.4984,.5589,-1.3691;-1.1733,-1.5683,1.2902;-2.6879,-1.2794,-.2624;-.1485,3.0299,.3355;.649,3.2636,1.9224;-.6668,1.4661,2.4702;.3832,.0769,2.7099;3.0888,3.1184,-1.2917;1.3644,2.7094,-1.5605;3.051,.2325,-2.3097;3.8908,-.3038,-.8349;4.3194,1.2454,-1.5741;-.581,-2.1803,1.9553; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF1 #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/ CONF17 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 1690.8964156500 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 -0.0338882138 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.015912 0.000000 7.865305 5.066030 0.000000 5.004410 3.847717 4.924611 0.000000 6.089448 5.136756 6.109693 2.182383 0.000000 6.193189 3.404425 2.364279 3.503918 4.348360 0.000000 7.102016 4.809234 2.345863 2.967780 4.119596 2.316894 0.000000 6.339348 4.345461 4.029939 2.253135 2.192841 2.317811 2.378191 0.000000 2.669942 2.587006 6.813793 3.726834 4.042940 4.656062 5.833339 4.344312 0.000000 5.692882 4.293061 4.937221 1.258838 1.253265 3.265142 2.973377 1.315493 3.845611 0.000000 6.869521 3.928198 1.407620 4.620332 5.750722 1.477598 2.781845 3.692784 5.755851 4.599964 0.000000 6.381285 3.978015 2.697690 2.586022 3.424071 1.339884 1.332292 1.380669 4.783799 2.278930 2.457232 0.000000 5.588474 2.865232 3.715103 3.919214 4.387776 1.478115 3.673748 2.760067 3.772427 3.550514 2.518197 2.457058 0.000000 7.502720 5.024176 1.414480 4.082635 5.515512 2.703040 1.468575 3.699304 6.604364 4.313968 2.322074 2.400369 4.153654 0.000000 4.135091 1.752005 4.705820 3.402931 4.039757 2.492519 4.233269 3.089610 2.332922 3.310369 3.531398 3.061501 1.498398 4.808956 0.000000 7.730382 5.849626 3.635064 3.024012 3.978882 3.684893 1.464145 2.885010 6.495650 3.066172 4.241396 2.463335 4.914954 2.516955 5.286272 0.000000 3.860754 2.545982 5.870175 3.404719 3.486453 3.571938 4.989843 3.308977 1.380932 3.168591 4.793004 3.789410 2.564536 5.821277 1.361006 5.781114 0.000000 1.732683 1.743088 6.540096 3.890780 4.816492 4.634951 5.788906 4.798078 1.290565 4.339645 5.470947 4.890602 3.912540 6.307830 2.430588 6.547861 2.188208 0.000000 6.262767 3.368605 2.073091 4.722038 6.142699 2.112362 3.314380 4.277906 5.556916 4.954795 1.095555 3.053828 2.856271 2.665607 3.478475 4.723444 4.806750 5.037497 0.000000 7.498893 4.488714 2.019488 5.528868 6.414789 2.096606 3.684990 4.309822 6.262833 5.351601 1.088922 3.236477 2.700830 3.245191 3.943504 5.125273 5.202613 6.045452 1.791384 0.000000 5.957773 3.108722 3.827412 4.920149 5.474839 2.069480 4.384026 3.801914 4.393633 4.631255 2.479159 3.309835 1.090634 4.555801 2.146741 5.736918 3.294882 4.369217 2.696544 2.293997 0.000000 6.211824 3.754426 4.310189 4.228168 4.135068 2.111891 4.062109 2.630517 4.033405 3.540948 3.279071 2.770384 1.089937 4.766650 2.112366 5.155128 2.672969 4.483988 3.826338 3.293280 1.757767 0.000000 8.471564 6.085672 2.030388 4.807805 6.165275 3.705336 2.089233 4.443368 7.616834 5.028040 3.250914 3.262913 5.177333 1.086754 5.873939 2.593170 6.840814 7.332883 3.624350 4.037904 5.566615 5.708264 0.000000 6.846085 4.526699 2.073275 3.980215 5.743865 3.026161 2.110794 4.131912 6.319905 4.503183 2.575188 2.856115 4.322938 1.094841 4.692502 3.035654 5.732782 5.832411 2.446639 3.598531 4.681678 5.111668 1.792555 0.000000 7.263337 5.723327 4.243520 2.687631 4.022047 4.193413 2.110741 3.363741 6.327991 3.132285 4.745677 3.007575 5.332287 2.948850 5.419977 1.091529 5.835007 6.277982 5.005943 5.733107 6.179982 5.686717 3.060405 3.088905 0.000000 7.937414 6.171645 4.315792 2.996534 3.313434 3.942760 2.103603 2.517530 6.411289 2.663609 4.770826 2.627497 4.983470 3.407470 5.350742 1.087961 5.635621 6.675291 5.366501 5.553249 5.901564 5.001442 3.544441 3.998601 1.779884 0.000000 8.724803 6.749674 3.728892 4.103680 4.984282 4.358269 2.082723 3.818558 7.555031 4.128591 4.642930 3.271248 5.700158 2.641061 6.223373 1.089667 6.803729 7.562937 5.176219 5.456279 6.424007 5.933994 2.258803 3.297861 1.782100 1.769187 0.000000 4.777871 3.599343 6.265655 3.722821 3.133926 3.914278 5.253738 3.198571 2.129848 3.133011 5.263497 3.997456 2.892303 6.251902 2.160542 5.932652 1.080601 3.188891 5.473275 5.581167 3.683520 2.567857 7.217110 6.328854 6.099509 5.594987 6.943063 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:4.3214,-.2508,-1.2788;1.7564,-1.4097,-.1957;-3.2737,-2.0104,-.2393;-.2322,1.7978,-.9451;-.2683,3.2242,.7062;-1.4542,-.9571,.8422;-2.7385,.2314,-.6764;-1.3977,1.3583,.9324;2.894,.7059,.7647;-.6306,2.1365,.2;-2.0377,-2.2386,.3945;-1.842,.2093,.3089;-.3006,-1.0342,1.7632;-3.1385,-1.051,-1.2698;.9916,-.5884,1.1497;-3.2162,1.4645,-1.3048;1.7447,.4902,1.499;3.01,-.1996,-.1476;-1.3354,-2.7446,-.277;-2.2321,-2.8565,1.2698;-.24,-2.0719,2.0935;-.4918,-.4217,2.6442;-4.1102,-.9303,-1.7413;-2.3931,-1.3724,-2.0045;-2.6153,1.7032,-2.1842;-3.1676,2.2892,-.5969;-4.2549,1.3195,-1.6007;1.4897,1.174,2.296; 0.5692447 0.2475357 0.2123085 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= 4.52D-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= 481 481 481 481 481 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87655755364 -1668.87655755 1 1.664141737792e+03 -7.315826818634e+03 2.291939300936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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. PT483S 2023-05-19T16:05:42.000 -101.58408 -88.90700 -19.16923 -19.14248 -19.14056 -14.56654 -14.38399 -14.38232 -14.34864 -14.34108 -10.32535 -10.30366 -10.27632 -10.27279 -10.23924 -10.22819 -10.21923 -10.20816 -9.49842 -7.99307 -7.26332 -7.25312 -7.25272 -5.95597 -5.95233 -5.94881 -1.22927 -1.10556 -1.03982 -1.02552 -1.00188 -0.96393 -0.94441 -0.88530 -0.83625 -0.78000 -0.76670 -0.74620 -0.72425 -0.69522 -0.64819 -0.60674 -0.58529 -0.57627 -0.56940 -0.55778 -0.54010 -0.53115 -0.52205 -0.51475 -0.50590 -0.48745 -0.47594 -0.46802 -0.45806 -0.45175 -0.44155 -0.43360 -0.41876 -0.40489 -0.39780 -0.38686 -0.37539 -0.35991 -0.34512 -0.34071 -0.32426 -0.31551 -0.31375 -0.31008 -0.30531 -0.28494 -0.27842 -0.26820 -0.25704 -0.06253 -0.05507 -0.02434 -0.02009 -0.00398 0.00683 0.01362 0.01881 0.02224 0.02528 0.03430 0.03788 0.04361 0.04841 0.05103 0.05774 0.06375 0.06725 0.06931 0.07470 0.07612 0.07955 0.09068 0.09363 0.09740 0.10045 0.10660 0.11060 0.11699 0.11945 0.12580 0.12813 0.13084 0.13408 0.13916 0.14318 0.14577 0.14938 0.15239 0.15486 0.15870 0.16713 0.16943 0.17291 0.17407 0.17587 0.18101 0.18287 0.19034 0.19451 0.19782 0.20148 0.20589 0.21035 0.21397 0.21551 0.22171 0.22400 0.22638 0.23080 0.23546 0.23755 0.24239 0.24333 0.25068 0.25443 0.25773 0.26156 0.26363 0.26944 0.27381 0.27944 0.28266 0.28414 0.29355 0.29653 0.29662 0.30012 0.30089 0.30933 0.31505 0.31610 0.32145 0.32318 0.33008 0.33588 0.34481 0.34634 0.35148 0.35889 0.36233 0.36549 0.36667 0.38148 0.38365 0.38525 0.38720 0.39534 0.40040 0.40511 0.41420 0.42284 0.42864 0.43835 0.45475 0.46445 0.46702 0.47803 0.48349 0.48827 0.50154 0.50836 0.51223 0.51883 0.53487 0.54549 0.55897 0.56446 0.56857 0.58418 0.59491 0.60528 0.62223 0.62780 0.64277 0.65047 0.66160 0.66951 0.67535 0.68340 0.68466 0.69161 0.69589 0.69884 0.71104 0.71784 0.72706 0.72972 0.73458 0.74693 0.75227 0.76452 0.77261 0.78407 0.79060 0.80328 0.81304 0.83534 0.83737 0.84255 0.84900 0.85257 0.85848 0.87207 0.87648 0.87748 0.88932 0.90736 0.91748 0.92193 0.92759 0.93426 0.95228 0.95609 0.96470 0.97120 0.97716 0.99054 1.00306 1.00664 1.01733 1.03920 1.04076 1.05166 1.07489 1.09732 1.11345 1.12432 1.14321 1.14966 1.15994 1.16981 1.17264 1.18573 1.20658 1.21739 1.22566 1.23725 1.24621 1.25134 1.26078 1.26952 1.29171 1.29975 1.31657 1.33531 1.34615 1.35942 1.37917 1.39753 1.42582 1.42613 1.43930 1.45374 1.46714 1.48929 1.49283 1.51226 1.52185 1.53816 1.54457 1.56050 1.56861 1.57825 1.59048 1.60541 1.61962 1.62768 1.63559 1.65142 1.66508 1.67100 1.68325 1.68968 1.71652 1.72888 1.72953 1.73860 1.74735 1.75339 1.76274 1.77765 1.78939 1.79641 1.80829 1.82901 1.83382 1.85041 1.85752 1.86727 1.88290 1.89518 1.91560 1.92605 1.94486 1.94660 1.95687 1.96527 1.99911 2.02311 2.02634 2.06097 2.07541 2.09027 2.11435 2.12863 2.15808 2.17015 2.18108 2.19403 2.21133 2.22559 2.23767 2.25207 2.27321 2.29762 2.30849 2.33103 2.38626 2.39081 2.40973 2.42949 2.43804 2.43940 2.44441 2.46257 2.47084 2.49221 2.50119 2.51445 2.54415 2.55390 2.56552 2.57060 2.57738 2.59788 2.61521 2.63685 2.65460 2.67476 2.69568 2.71208 2.71925 2.74747 2.76772 2.77927 2.80738 2.82148 2.82575 2.83664 2.84490 2.85120 2.87144 2.87600 2.89496 2.90532 2.91062 2.93487 2.95394 2.95793 2.97134 2.98746 3.00986 3.01793 3.05201 3.06291 3.07036 3.10143 3.14880 3.17046 3.18495 3.21480 3.26169 3.27313 3.29200 3.29918 3.33191 3.40426 3.49381 3.50774 3.55301 3.56985 3.62630 3.64241 3.66988 3.69434 3.72652 3.74331 3.77507 3.79034 3.80517 3.82906 3.85476 3.87612 3.89154 3.94736 3.97873 4.01010 4.03698 4.04308 4.07161 4.11339 4.27036 4.40199 4.45661 4.54171 4.80948 4.81424 4.86384 4.92956 5.05244 5.07671 5.09260 5.13244 5.13936 5.15183 5.21531 5.37273 5.67140 5.84519 6.19510 7.99548 9.76194 17.30190 17.45678 17.50761 23.67442 23.71847 23.78263 23.84367 23.85203 23.90713 23.94902 24.12049 25.82243 25.94496 26.53237 35.36181 35.46835 35.58185 35.61413 35.65429 49.89138 49.91777 49.98798 189.17240 215.75272 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 0.594026 0.181016 -0.172752 -0.239148 -0.206985 0.002965 -0.111320 -0.123028 0.033377 -0.046824 -0.123590 -0.143804 -0.729181 -0.091251 0.882109 -0.245079 -1.000698 -0.644064 0.223947 0.224657 0.242232 0.241896 0.216951 0.223320 0.216179 0.198971 0.191405 0.204673 -0.00000 -8.3290 -12.4208 -0.9895 14.9876 -114.0302 -134.6257 -109.0851 -5.2390 10.6952 -7.7320 5.2168 -15.3787 10.1619 -5.2390 10.6952 -7.7320 -102.9600 -100.1556 -4.0565 -17.0780 9.3315 -60.8381 -22.5603 -20.3272 -9.5688 12.3033 -4291.8800 -1810.0164 -778.9122 -156.0220 86.0923 8.8672 -82.6213 19.1577 -10.1311 -1021.2559 -783.4023 -401.4213 -28.7990 5.1211 29.8057 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 VALENTIN 2023-05-19T00:00:00.000 0 Wavefunction Thiamethoxam/CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8765576 RMSD=6.315e-09 Dipole=0.4533111,5.8336486,0.7297344 Quadrupole=2.6648391,-10.7214962,8.0566571,6.2923995,-8.467762,-2.8449235 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -3.9075057383 -1.6563753065 -1.4340552657 0 -2.1880719671 0.3712420055 -0.0099623964 0 1.9010457451 3.3413286997 0.3398406667 0 1.0766162997 -1.2478263141 -1.2450134078 0 1.8794714745 -2.7637768457 0.1041018943 0 0.8785675897 1.3492550298 1.0987847566 0 2.508831563 1.2554119626 -0.5448176084 0 1.9635263861 -0.6678697094 0.7433676329 0 -2.1032758539 -2.1702339191 0.4657587572 0 1.6413529513 -1.5631389054 -0.1650484463 0 0.7412777314 2.8114417268 0.936123629 0 1.7615732292 0.6474831113 0.3755247589 0 -0.1225629008 0.6754691881 1.9523512545 0 2.2044671913 2.6570270499 -0.8603342224 0 -1.05927196 -0.2154287009 1.1946742501 0 3.4983725902 0.5589250055 -1.36909667 0 -1.1732780002 -1.568282077 1.2902168975 0 -2.6879145678 -1.2794476156 -0.2624269574 0 -0.1485122626 3.0298845344 0.3354600635 0 0.6489661295 3.2635821131 1.922428974 0 -0.6668320703 1.46607874 2.4702217049 0 0.383163954 0.0769098028 2.7099326979 0 3.088837732 3.1183817777 -1.2916982103 0 1.3643751977 2.7094205069 -1.5604610669 0 3.0510416831 0.2325081059 -2.3097259696 0 3.8908291312 -0.3037814712 -0.8348916285 0 4.3194225347 1.2453869175 -1.5740857736 0 -0.5810046482 -2.180268477 1.9553367269 Gaussian 16 19-May-2023 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:-3.9075,-1.6564,-1.4341;-2.1881,.3712,-.01;1.901,3.3413,.3398;1.0766,-1.2478,-1.245;1.8795,-2.7638,.1041;.8786,1.3493,1.0988;2.5088,1.2554,-.5448;1.9635,-.6679,.7434;-2.1033,-2.1702,.4658;1.6414,-1.5631,-.165;.7413,2.8114,.9361;1.7616,.6475,.3755;-.1226,.6755,1.9524;2.2045,2.657,-.8603;-1.0593,-.2154,1.1947;3.4984,.5589,-1.3691;-1.1733,-1.5683,1.2902;-2.6879,-1.2794,-.2624;-.1485,3.0299,.3355;.649,3.2636,1.9224;-.6668,1.4661,2.4702;.3832,.0769,2.7099;3.0888,3.1184,-1.2917;1.3644,2.7094,-1.5605;3.051,.2325,-2.3097;3.8908,-.3038,-.8349;4.3194,1.2454,-1.5741;-.581,-2.1803,1.9553; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF1 #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/ CONF17 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 1690.8964156500 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 -0.0338882138 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.015912 0.000000 7.865305 5.066030 0.000000 5.004410 3.847717 4.924611 0.000000 6.089448 5.136756 6.109693 2.182383 0.000000 6.193189 3.404425 2.364279 3.503918 4.348360 0.000000 7.102016 4.809234 2.345863 2.967780 4.119596 2.316894 0.000000 6.339348 4.345461 4.029939 2.253135 2.192841 2.317811 2.378191 0.000000 2.669942 2.587006 6.813793 3.726834 4.042940 4.656062 5.833339 4.344312 0.000000 5.692882 4.293061 4.937221 1.258838 1.253265 3.265142 2.973377 1.315493 3.845611 0.000000 6.869521 3.928198 1.407620 4.620332 5.750722 1.477598 2.781845 3.692784 5.755851 4.599964 0.000000 6.381285 3.978015 2.697690 2.586022 3.424071 1.339884 1.332292 1.380669 4.783799 2.278930 2.457232 0.000000 5.588474 2.865232 3.715103 3.919214 4.387776 1.478115 3.673748 2.760067 3.772427 3.550514 2.518197 2.457058 0.000000 7.502720 5.024176 1.414480 4.082635 5.515512 2.703040 1.468575 3.699304 6.604364 4.313968 2.322074 2.400369 4.153654 0.000000 4.135091 1.752005 4.705820 3.402931 4.039757 2.492519 4.233269 3.089610 2.332922 3.310369 3.531398 3.061501 1.498398 4.808956 0.000000 7.730382 5.849626 3.635064 3.024012 3.978882 3.684893 1.464145 2.885010 6.495650 3.066172 4.241396 2.463335 4.914954 2.516955 5.286272 0.000000 3.860754 2.545982 5.870175 3.404719 3.486453 3.571938 4.989843 3.308977 1.380932 3.168591 4.793004 3.789410 2.564536 5.821277 1.361006 5.781114 0.000000 1.732683 1.743088 6.540096 3.890780 4.816492 4.634951 5.788906 4.798078 1.290565 4.339645 5.470947 4.890602 3.912540 6.307830 2.430588 6.547861 2.188208 0.000000 6.262767 3.368605 2.073091 4.722038 6.142699 2.112362 3.314380 4.277906 5.556916 4.954795 1.095555 3.053828 2.856271 2.665607 3.478475 4.723444 4.806750 5.037497 0.000000 7.498893 4.488714 2.019488 5.528868 6.414789 2.096606 3.684990 4.309822 6.262833 5.351601 1.088922 3.236477 2.700830 3.245191 3.943504 5.125273 5.202613 6.045452 1.791384 0.000000 5.957773 3.108722 3.827412 4.920149 5.474839 2.069480 4.384026 3.801914 4.393633 4.631255 2.479159 3.309835 1.090634 4.555801 2.146741 5.736918 3.294882 4.369217 2.696544 2.293997 0.000000 6.211824 3.754426 4.310189 4.228168 4.135068 2.111891 4.062109 2.630517 4.033405 3.540948 3.279071 2.770384 1.089937 4.766650 2.112366 5.155128 2.672969 4.483988 3.826338 3.293280 1.757767 0.000000 8.471564 6.085672 2.030388 4.807805 6.165275 3.705336 2.089233 4.443368 7.616834 5.028040 3.250914 3.262913 5.177333 1.086754 5.873939 2.593170 6.840814 7.332883 3.624350 4.037904 5.566615 5.708264 0.000000 6.846085 4.526699 2.073275 3.980215 5.743865 3.026161 2.110794 4.131912 6.319905 4.503183 2.575188 2.856115 4.322938 1.094841 4.692502 3.035654 5.732782 5.832411 2.446639 3.598531 4.681678 5.111668 1.792555 0.000000 7.263337 5.723327 4.243520 2.687631 4.022047 4.193413 2.110741 3.363741 6.327991 3.132285 4.745677 3.007575 5.332287 2.948850 5.419977 1.091529 5.835007 6.277982 5.005943 5.733107 6.179982 5.686717 3.060405 3.088905 0.000000 7.937414 6.171645 4.315792 2.996534 3.313434 3.942760 2.103603 2.517530 6.411289 2.663609 4.770826 2.627497 4.983470 3.407470 5.350742 1.087961 5.635621 6.675291 5.366501 5.553249 5.901564 5.001442 3.544441 3.998601 1.779884 0.000000 8.724803 6.749674 3.728892 4.103680 4.984282 4.358269 2.082723 3.818558 7.555031 4.128591 4.642930 3.271248 5.700158 2.641061 6.223373 1.089667 6.803729 7.562937 5.176219 5.456279 6.424007 5.933994 2.258803 3.297861 1.782100 1.769187 0.000000 4.777871 3.599343 6.265655 3.722821 3.133926 3.914278 5.253738 3.198571 2.129848 3.133011 5.263497 3.997456 2.892303 6.251902 2.160542 5.932652 1.080601 3.188891 5.473275 5.581167 3.683520 2.567857 7.217110 6.328854 6.099509 5.594987 6.943063 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:4.3214,-.2508,-1.2788;1.7564,-1.4097,-.1957;-3.2737,-2.0104,-.2393;-.2322,1.7978,-.9451;-.2683,3.2242,.7062;-1.4542,-.9571,.8422;-2.7385,.2314,-.6764;-1.3977,1.3583,.9324;2.894,.7059,.7647;-.6306,2.1365,.2;-2.0377,-2.2386,.3945;-1.842,.2093,.3089;-.3006,-1.0342,1.7632;-3.1385,-1.051,-1.2698;.9916,-.5884,1.1497;-3.2162,1.4645,-1.3048;1.7447,.4902,1.499;3.01,-.1996,-.1476;-1.3354,-2.7446,-.277;-2.2321,-2.8565,1.2698;-.24,-2.0719,2.0935;-.4918,-.4217,2.6442;-4.1102,-.9303,-1.7413;-2.3931,-1.3724,-2.0045;-2.6153,1.7032,-2.1842;-3.1676,2.2892,-.5969;-4.2549,1.3195,-1.6007;1.4897,1.174,2.296; 0.5692447 0.2475357 0.2123085 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= 4.52D-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= 481 481 481 481 481 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87655755364 -1668.87655755 1 1.664141737792e+03 -7.315826818634e+03 2.291939300936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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 4.2481 291.86 0.0015 0.000 72 76 -0.22770 73 76 0.62382 73 78 0.10379 75 76 -0.17499 -1668.72044336 2 Singlet-A 4.5487 272.57 0.0079 0.000 73 76 0.15628 75 76 0.68160 3 Singlet-A 4.8229 257.08 0.0432 0.000 74 76 0.68650 4 Singlet-A 4.9295 251.51 0.1176 0.000 74 77 0.24792 75 77 0.64171 5 Singlet-A 5.1489 240.80 0.0545 0.000 74 77 0.64225 75 77 -0.23284 6 Singlet-A 5.2466 236.31 0.1585 0.000 72 76 0.55317 72 77 0.12508 72 78 -0.18395 73 76 0.22069 73 77 0.11561 73 78 -0.16044 75 78 -0.12158 7 Singlet-A 5.3852 230.23 0.0026 0.000 73 77 0.68521 8 Singlet-A 5.3917 229.95 0.0005 0.000 74 79 -0.17540 75 79 0.66620 75 80 0.10498 9 Singlet-A 5.4864 225.98 0.0036 0.000 66 76 0.21764 67 76 0.43960 68 76 -0.39082 69 76 -0.12303 71 76 0.14024 72 77 0.13208 72 78 -0.10430 75 78 -0.10293 10 Singlet-A 5.5484 223.46 0.0194 0.000 70 77 -0.12735 72 76 -0.10547 72 77 0.63864 75 78 0.19925 PT17038.900S 2023-05-19T16:17:37.000 -101.58408 -88.90700 -19.16923 -19.14248 -19.14056 -14.56654 -14.38399 -14.38232 -14.34864 -14.34108 -10.32535 -10.30366 -10.27632 -10.27279 -10.23924 -10.22819 -10.21923 -10.20816 -9.49842 -7.99307 -7.26332 -7.25312 -7.25272 -5.95597 -5.95233 -5.94881 -1.22927 -1.10556 -1.03982 -1.02552 -1.00188 -0.96393 -0.94441 -0.88530 -0.83625 -0.78000 -0.76670 -0.74620 -0.72425 -0.69522 -0.64819 -0.60674 -0.58529 -0.57627 -0.56940 -0.55778 -0.54010 -0.53115 -0.52205 -0.51475 -0.50590 -0.48745 -0.47594 -0.46802 -0.45806 -0.45175 -0.44155 -0.43360 -0.41876 -0.40489 -0.39780 -0.38686 -0.37539 -0.35991 -0.34512 -0.34071 -0.32426 -0.31551 -0.31375 -0.31008 -0.30531 -0.28494 -0.27842 -0.26820 -0.25704 -0.06253 -0.05507 -0.02434 -0.02009 -0.00398 0.00683 0.01362 0.01881 0.02224 0.02528 0.03430 0.03788 0.04361 0.04841 0.05103 0.05774 0.06375 0.06725 0.06931 0.07470 0.07612 0.07955 0.09068 0.09363 0.09740 0.10045 0.10660 0.11060 0.11699 0.11945 0.12580 0.12813 0.13084 0.13408 0.13916 0.14318 0.14577 0.14938 0.15239 0.15486 0.15870 0.16713 0.16943 0.17291 0.17407 0.17587 0.18101 0.18287 0.19034 0.19451 0.19782 0.20148 0.20589 0.21035 0.21397 0.21551 0.22171 0.22400 0.22638 0.23080 0.23546 0.23755 0.24239 0.24333 0.25068 0.25443 0.25773 0.26156 0.26363 0.26944 0.27381 0.27944 0.28266 0.28414 0.29355 0.29653 0.29662 0.30012 0.30089 0.30933 0.31505 0.31610 0.32145 0.32318 0.33008 0.33588 0.34481 0.34634 0.35148 0.35889 0.36233 0.36549 0.36667 0.38148 0.38365 0.38525 0.38720 0.39534 0.40040 0.40511 0.41420 0.42284 0.42864 0.43835 0.45475 0.46445 0.46702 0.47803 0.48349 0.48827 0.50154 0.50836 0.51223 0.51883 0.53487 0.54549 0.55897 0.56446 0.56857 0.58418 0.59491 0.60528 0.62223 0.62780 0.64277 0.65047 0.66160 0.66951 0.67535 0.68340 0.68466 0.69161 0.69589 0.69884 0.71104 0.71784 0.72706 0.72972 0.73458 0.74693 0.75227 0.76452 0.77261 0.78407 0.79060 0.80328 0.81304 0.83534 0.83737 0.84255 0.84900 0.85257 0.85848 0.87207 0.87648 0.87748 0.88932 0.90736 0.91748 0.92193 0.92759 0.93426 0.95228 0.95609 0.96470 0.97120 0.97716 0.99054 1.00306 1.00664 1.01733 1.03920 1.04076 1.05166 1.07489 1.09732 1.11345 1.12432 1.14321 1.14966 1.15994 1.16981 1.17264 1.18573 1.20658 1.21739 1.22566 1.23725 1.24621 1.25134 1.26078 1.26952 1.29171 1.29975 1.31657 1.33531 1.34615 1.35942 1.37917 1.39753 1.42582 1.42613 1.43930 1.45374 1.46714 1.48929 1.49283 1.51226 1.52185 1.53816 1.54457 1.56050 1.56861 1.57825 1.59048 1.60541 1.61962 1.62768 1.63559 1.65142 1.66508 1.67100 1.68325 1.68968 1.71652 1.72888 1.72953 1.73860 1.74735 1.75339 1.76274 1.77765 1.78939 1.79641 1.80829 1.82901 1.83382 1.85041 1.85752 1.86727 1.88290 1.89518 1.91560 1.92605 1.94486 1.94660 1.95687 1.96527 1.99911 2.02311 2.02634 2.06097 2.07541 2.09027 2.11435 2.12863 2.15808 2.17015 2.18108 2.19403 2.21133 2.22559 2.23767 2.25207 2.27321 2.29762 2.30849 2.33103 2.38626 2.39081 2.40973 2.42949 2.43804 2.43940 2.44441 2.46257 2.47084 2.49221 2.50119 2.51445 2.54415 2.55390 2.56552 2.57060 2.57738 2.59788 2.61521 2.63685 2.65460 2.67476 2.69568 2.71208 2.71925 2.74747 2.76772 2.77927 2.80738 2.82148 2.82575 2.83664 2.84490 2.85120 2.87144 2.87600 2.89496 2.90532 2.91062 2.93487 2.95394 2.95793 2.97134 2.98746 3.00986 3.01793 3.05201 3.06291 3.07036 3.10143 3.14880 3.17046 3.18495 3.21480 3.26169 3.27313 3.29200 3.29918 3.33191 3.40426 3.49381 3.50774 3.55301 3.56985 3.62630 3.64241 3.66988 3.69434 3.72652 3.74331 3.77507 3.79034 3.80517 3.82906 3.85476 3.87612 3.89154 3.94736 3.97873 4.01010 4.03698 4.04308 4.07161 4.11339 4.27036 4.40199 4.45661 4.54171 4.80948 4.81424 4.86384 4.92956 5.05244 5.07671 5.09260 5.13244 5.13936 5.15183 5.21531 5.37273 5.67140 5.84519 6.19510 7.99548 9.76194 17.30190 17.45678 17.50761 23.67442 23.71847 23.78263 23.84367 23.85203 23.90713 23.94902 24.12049 25.82243 25.94496 26.53237 35.36181 35.46835 35.58185 35.61413 35.65429 49.89138 49.91777 49.98798 189.17240 215.75272 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 0.594026 0.181016 -0.172752 -0.239148 -0.206985 0.002965 -0.111320 -0.123028 0.033377 -0.046824 -0.123590 -0.143804 -0.729181 -0.091251 0.882109 -0.245079 -1.000698 -0.644064 0.223947 0.224657 0.242232 0.241896 0.216951 0.223320 0.216179 0.198971 0.191405 0.204673 -0.00000 -8.3290 -12.4208 -0.9895 14.9876 -114.0302 -134.6257 -109.0851 -5.2390 10.6952 -7.7320 5.2168 -15.3787 10.1619 -5.2390 10.6952 -7.7320 -102.9600 -100.1556 -4.0565 -17.0780 9.3315 -60.8381 -22.5603 -20.3272 -9.5688 12.3033 -4291.8800 -1810.0164 -778.9122 -156.0220 86.0923 8.8672 -82.6213 19.1577 -10.1311 -1021.2559 -783.4023 -401.4213 -28.7990 5.1211 29.8057 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 VALENTIN 2023-05-19T00:00:00.000 0 Electronic spectrum Thiamethoxam/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8765576 RMSD=6.346e-09 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -3.9075057383 -1.6563753065 -1.4340552657 0 -2.1880719671 0.3712420055 -0.0099623964 0 1.9010457451 3.3413286997 0.3398406667 0 1.0766162997 -1.2478263141 -1.2450134078 0 1.8794714745 -2.7637768457 0.1041018943 0 0.8785675897 1.3492550298 1.0987847566 0 2.508831563 1.2554119626 -0.5448176084 0 1.9635263861 -0.6678697094 0.7433676329 0 -2.1032758539 -2.1702339191 0.4657587572 0 1.6413529513 -1.5631389054 -0.1650484463 0 0.7412777314 2.8114417268 0.936123629 0 1.7615732292 0.6474831113 0.3755247589 0 -0.1225629008 0.6754691881 1.9523512545 0 2.2044671913 2.6570270499 -0.8603342224 0 -1.05927196 -0.2154287009 1.1946742501 0 3.4983725902 0.5589250055 -1.36909667 0 -1.1732780002 -1.568282077 1.2902168975 0 -2.6879145678 -1.2794476156 -0.2624269574 0 -0.1485122626 3.0298845344 0.3354600635 0 0.6489661295 3.2635821131 1.922428974 0 -0.6668320703 1.46607874 2.4702217049 0 0.383163954 0.0769098028 2.7099326979 0 3.088837732 3.1183817777 -1.2916982103 0 1.3643751977 2.7094205069 -1.5604610669 0 3.0510416831 0.2325081059 -2.3097259696 0 3.8908291312 -0.3037814712 -0.8348916285 0 4.3194225347 1.2453869175 -1.5740857736 0 -0.5810046482 -2.180268477 1.9553367269 Gaussian 16 19-May-2023 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:-3.9075,-1.6564,-1.4341;-2.1881,.3712,-.01;1.901,3.3413,.3398;1.0766,-1.2478,-1.245;1.8795,-2.7638,.1041;.8786,1.3493,1.0988;2.5088,1.2554,-.5448;1.9635,-.6679,.7434;-2.1033,-2.1702,.4658;1.6414,-1.5631,-.165;.7413,2.8114,.9361;1.7616,.6475,.3755;-.1226,.6755,1.9524;2.2045,2.657,-.8603;-1.0593,-.2154,1.1947;3.4984,.5589,-1.3691;-1.1733,-1.5683,1.2902;-2.6879,-1.2794,-.2624;-.1485,3.0299,.3355;.649,3.2636,1.9224;-.6668,1.4661,2.4702;.3832,.0769,2.7099;3.0888,3.1184,-1.2917;1.3644,2.7094,-1.5605;3.051,.2325,-2.3097;3.8908,-.3038,-.8349;4.3194,1.2454,-1.5741;-.581,-2.1803,1.9553; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF1 #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/ CONF17 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 1690.8964156500 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 -0.0338882138 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.015912 0.000000 7.865305 5.066030 0.000000 5.004410 3.847717 4.924611 0.000000 6.089448 5.136756 6.109693 2.182383 0.000000 6.193189 3.404425 2.364279 3.503918 4.348360 0.000000 7.102016 4.809234 2.345863 2.967780 4.119596 2.316894 0.000000 6.339348 4.345461 4.029939 2.253135 2.192841 2.317811 2.378191 0.000000 2.669942 2.587006 6.813793 3.726834 4.042940 4.656062 5.833339 4.344312 0.000000 5.692882 4.293061 4.937221 1.258838 1.253265 3.265142 2.973377 1.315493 3.845611 0.000000 6.869521 3.928198 1.407620 4.620332 5.750722 1.477598 2.781845 3.692784 5.755851 4.599964 0.000000 6.381285 3.978015 2.697690 2.586022 3.424071 1.339884 1.332292 1.380669 4.783799 2.278930 2.457232 0.000000 5.588474 2.865232 3.715103 3.919214 4.387776 1.478115 3.673748 2.760067 3.772427 3.550514 2.518197 2.457058 0.000000 7.502720 5.024176 1.414480 4.082635 5.515512 2.703040 1.468575 3.699304 6.604364 4.313968 2.322074 2.400369 4.153654 0.000000 4.135091 1.752005 4.705820 3.402931 4.039757 2.492519 4.233269 3.089610 2.332922 3.310369 3.531398 3.061501 1.498398 4.808956 0.000000 7.730382 5.849626 3.635064 3.024012 3.978882 3.684893 1.464145 2.885010 6.495650 3.066172 4.241396 2.463335 4.914954 2.516955 5.286272 0.000000 3.860754 2.545982 5.870175 3.404719 3.486453 3.571938 4.989843 3.308977 1.380932 3.168591 4.793004 3.789410 2.564536 5.821277 1.361006 5.781114 0.000000 1.732683 1.743088 6.540096 3.890780 4.816492 4.634951 5.788906 4.798078 1.290565 4.339645 5.470947 4.890602 3.912540 6.307830 2.430588 6.547861 2.188208 0.000000 6.262767 3.368605 2.073091 4.722038 6.142699 2.112362 3.314380 4.277906 5.556916 4.954795 1.095555 3.053828 2.856271 2.665607 3.478475 4.723444 4.806750 5.037497 0.000000 7.498893 4.488714 2.019488 5.528868 6.414789 2.096606 3.684990 4.309822 6.262833 5.351601 1.088922 3.236477 2.700830 3.245191 3.943504 5.125273 5.202613 6.045452 1.791384 0.000000 5.957773 3.108722 3.827412 4.920149 5.474839 2.069480 4.384026 3.801914 4.393633 4.631255 2.479159 3.309835 1.090634 4.555801 2.146741 5.736918 3.294882 4.369217 2.696544 2.293997 0.000000 6.211824 3.754426 4.310189 4.228168 4.135068 2.111891 4.062109 2.630517 4.033405 3.540948 3.279071 2.770384 1.089937 4.766650 2.112366 5.155128 2.672969 4.483988 3.826338 3.293280 1.757767 0.000000 8.471564 6.085672 2.030388 4.807805 6.165275 3.705336 2.089233 4.443368 7.616834 5.028040 3.250914 3.262913 5.177333 1.086754 5.873939 2.593170 6.840814 7.332883 3.624350 4.037904 5.566615 5.708264 0.000000 6.846085 4.526699 2.073275 3.980215 5.743865 3.026161 2.110794 4.131912 6.319905 4.503183 2.575188 2.856115 4.322938 1.094841 4.692502 3.035654 5.732782 5.832411 2.446639 3.598531 4.681678 5.111668 1.792555 0.000000 7.263337 5.723327 4.243520 2.687631 4.022047 4.193413 2.110741 3.363741 6.327991 3.132285 4.745677 3.007575 5.332287 2.948850 5.419977 1.091529 5.835007 6.277982 5.005943 5.733107 6.179982 5.686717 3.060405 3.088905 0.000000 7.937414 6.171645 4.315792 2.996534 3.313434 3.942760 2.103603 2.517530 6.411289 2.663609 4.770826 2.627497 4.983470 3.407470 5.350742 1.087961 5.635621 6.675291 5.366501 5.553249 5.901564 5.001442 3.544441 3.998601 1.779884 0.000000 8.724803 6.749674 3.728892 4.103680 4.984282 4.358269 2.082723 3.818558 7.555031 4.128591 4.642930 3.271248 5.700158 2.641061 6.223373 1.089667 6.803729 7.562937 5.176219 5.456279 6.424007 5.933994 2.258803 3.297861 1.782100 1.769187 0.000000 4.777871 3.599343 6.265655 3.722821 3.133926 3.914278 5.253738 3.198571 2.129848 3.133011 5.263497 3.997456 2.892303 6.251902 2.160542 5.932652 1.080601 3.188891 5.473275 5.581167 3.683520 2.567857 7.217110 6.328854 6.099509 5.594987 6.943063 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:4.3214,-.2508,-1.2788;1.7564,-1.4097,-.1957;-3.2737,-2.0104,-.2393;-.2322,1.7978,-.9451;-.2683,3.2242,.7062;-1.4542,-.9571,.8422;-2.7385,.2314,-.6764;-1.3977,1.3583,.9324;2.894,.7059,.7647;-.6306,2.1365,.2;-2.0377,-2.2386,.3945;-1.842,.2093,.3089;-.3006,-1.0342,1.7632;-3.1385,-1.051,-1.2698;.9916,-.5884,1.1497;-3.2162,1.4645,-1.3048;1.7447,.4902,1.499;3.01,-.1996,-.1476;-1.3354,-2.7446,-.277;-2.2321,-2.8565,1.2698;-.24,-2.0719,2.0935;-.4918,-.4217,2.6442;-4.1102,-.9303,-1.7413;-2.3931,-1.3724,-2.0045;-2.6153,1.7032,-2.1842;-3.1676,2.2892,-.5969;-4.2549,1.3195,-1.6007;1.4897,1.174,2.296; 0.5692447 0.2475357 0.2123085 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= 2.79D-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= 898 898 898 898 898 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87924527405 -1668.94565873533 -0.066413461285 -1668.94514543131 0.000513304022 -1668.94634020379 -0.001194772484 -1668.94636830479 -0.000028100995 -1668.94637382435 -0.000005519566 -1668.94637498330 -0.000001158943 -1668.94637503739 -0.000000054092 -1668.94637505314 -0.000000015749 -1668.94637505410 -0.000000000959 -1668.94637505395 0.000000000142 -1668.94637505410 -0.000000000149 -1668.94637505 12 1.663787259634e+03 -7.316031725915e+03 2.292428868874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245024496 LenY= 4244184524 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. PT19003S 2023-05-19T16:30:51.000 -101.58155 -88.90447 -19.16828 -19.14055 -19.13884 -14.56368 -14.38179 -14.38007 -14.34594 -14.33912 -10.32171 -10.30011 -10.27349 -10.27000 -10.23656 -10.22542 -10.21714 -10.20589 -9.49583 -7.98911 -7.25995 -7.25097 -7.25058 -5.95178 -5.94838 -5.94562 -1.22280 -1.10141 -1.03473 -1.02107 -0.99685 -0.96060 -0.93972 -0.88134 -0.83182 -0.77612 -0.76360 -0.74287 -0.72120 -0.69249 -0.64544 -0.60377 -0.58234 -0.57327 -0.56711 -0.55565 -0.53721 -0.52880 -0.51979 -0.51242 -0.50381 -0.48547 -0.47359 -0.46588 -0.45633 -0.44954 -0.43909 -0.43181 -0.41679 -0.40322 -0.39609 -0.38546 -0.37318 -0.35899 -0.34362 -0.33887 -0.32267 -0.31427 -0.31245 -0.30843 -0.30378 -0.28349 -0.27718 -0.26700 -0.25569 -0.05958 -0.05571 -0.02336 -0.02262 -0.00462 0.00491 0.01114 0.01736 0.02060 0.02352 0.03310 0.03565 0.04180 0.04672 0.04921 0.05513 0.06211 0.06557 0.06809 0.07227 0.07408 0.07789 0.08805 0.08956 0.09336 0.09759 0.10379 0.10727 0.11380 0.11734 0.12205 0.12414 0.12757 0.12908 0.13512 0.13921 0.14101 0.14498 0.14818 0.14975 0.15338 0.16316 0.16425 0.16477 0.17013 0.17130 0.17636 0.17869 0.18291 0.18909 0.19300 0.19536 0.19671 0.20327 0.20434 0.20911 0.21343 0.21472 0.21908 0.22087 0.22538 0.22870 0.23158 0.23472 0.23796 0.24360 0.24852 0.25134 0.25203 0.25882 0.26155 0.26537 0.27191 0.27355 0.27682 0.28201 0.28250 0.28365 0.28899 0.29047 0.29400 0.29591 0.30073 0.30736 0.30899 0.31644 0.31846 0.32331 0.32760 0.33112 0.33672 0.33976 0.34557 0.34690 0.34946 0.35604 0.35739 0.36105 0.36638 0.36883 0.37278 0.37762 0.38172 0.38348 0.38710 0.39225 0.39750 0.40381 0.41522 0.42257 0.42517 0.42954 0.43638 0.44060 0.44288 0.44595 0.44982 0.45749 0.46426 0.47345 0.48366 0.48572 0.48688 0.49865 0.50488 0.50582 0.51902 0.52173 0.52506 0.53107 0.53437 0.54152 0.54294 0.54974 0.55847 0.56138 0.56734 0.57666 0.57763 0.58464 0.59087 0.59395 0.59945 0.61236 0.61707 0.62255 0.62659 0.63426 0.63643 0.64522 0.65012 0.65700 0.65806 0.66127 0.66249 0.67383 0.68711 0.69184 0.69493 0.69566 0.69929 0.70276 0.70640 0.71406 0.72205 0.72903 0.73165 0.73697 0.74449 0.74753 0.75255 0.75649 0.76348 0.77244 0.78823 0.79323 0.80372 0.80873 0.81288 0.81613 0.81881 0.82441 0.83638 0.83993 0.84648 0.85510 0.85837 0.86649 0.88319 0.88923 0.89535 0.90219 0.90543 0.91082 0.92421 0.92801 0.93044 0.93664 0.94602 0.94940 0.95291 0.96379 0.97285 0.98549 0.99481 1.00578 1.01031 1.01957 1.02416 1.02743 1.03410 1.04259 1.05369 1.05612 1.06826 1.07091 1.07500 1.07937 1.09091 1.09285 1.09708 1.10128 1.10845 1.11128 1.11786 1.12211 1.12654 1.13214 1.13533 1.13854 1.14668 1.15422 1.15911 1.16467 1.16884 1.17304 1.18027 1.18765 1.19233 1.19755 1.20171 1.21004 1.22304 1.22719 1.23124 1.23345 1.23602 1.24146 1.25225 1.26336 1.26957 1.27083 1.27752 1.28966 1.29937 1.30339 1.31400 1.31819 1.32847 1.33300 1.34018 1.34349 1.36476 1.37146 1.38193 1.38406 1.39519 1.40480 1.41124 1.41256 1.42046 1.43174 1.43849 1.44535 1.45447 1.46507 1.46757 1.47552 1.48524 1.48818 1.49461 1.50535 1.52297 1.53007 1.53647 1.54634 1.55135 1.55904 1.56356 1.56888 1.58139 1.58584 1.59379 1.59973 1.61119 1.61444 1.62944 1.63922 1.65028 1.66619 1.66931 1.67478 1.69639 1.70334 1.71130 1.71648 1.73747 1.74817 1.75410 1.77596 1.77857 1.80650 1.81462 1.81963 1.83463 1.84333 1.86668 1.88068 1.88488 1.88785 1.89765 1.91254 1.92132 1.92647 1.93847 1.94754 1.95317 1.96308 1.97193 1.97757 1.98198 2.00321 2.01118 2.02192 2.04877 2.04991 2.05582 2.06105 2.06861 2.08177 2.08657 2.09564 2.11160 2.11344 2.12166 2.13183 2.14157 2.16093 2.16776 2.17570 2.18327 2.18562 2.20599 2.21592 2.22051 2.23407 2.24208 2.25181 2.27749 2.28322 2.29235 2.31377 2.32432 2.33116 2.37429 2.38701 2.39130 2.40877 2.42883 2.43542 2.45617 2.47803 2.49279 2.50101 2.50893 2.52483 2.52661 2.53962 2.55364 2.56137 2.56670 2.58444 2.61411 2.62179 2.64465 2.64797 2.67832 2.69165 2.71019 2.72016 2.74407 2.75805 2.76181 2.77807 2.79240 2.81435 2.82972 2.84376 2.85135 2.87277 2.88359 2.89146 2.89755 2.90290 2.91118 2.92077 2.93848 2.94829 2.95992 2.97501 2.98057 2.98895 2.99948 3.01320 3.01687 3.02854 3.04097 3.04320 3.05981 3.07323 3.08224 3.08838 3.09729 3.11409 3.14316 3.15117 3.15438 3.15933 3.17715 3.19365 3.20283 3.21114 3.22835 3.23869 3.24688 3.26182 3.26811 3.27072 3.27982 3.28450 3.30392 3.31530 3.32208 3.33360 3.35678 3.36032 3.38989 3.39623 3.39991 3.40248 3.41225 3.42004 3.44516 3.45537 3.45902 3.46756 3.47840 3.49339 3.50261 3.50805 3.52921 3.53091 3.56315 3.57660 3.58669 3.59068 3.60300 3.61323 3.62043 3.63108 3.64321 3.65632 3.66890 3.69187 3.69829 3.72906 3.73803 3.74232 3.75510 3.76262 3.78462 3.80574 3.81941 3.84330 3.86143 3.87702 3.89641 3.90188 3.90779 3.93152 3.94175 3.96387 3.99595 3.99999 4.01359 4.01836 4.04239 4.06290 4.08463 4.08942 4.10820 4.12703 4.13544 4.15372 4.16512 4.18012 4.19477 4.21536 4.23131 4.24219 4.25175 4.26259 4.27009 4.28326 4.30166 4.32204 4.33224 4.34056 4.35014 4.35453 4.36598 4.37939 4.39232 4.40436 4.41484 4.43150 4.44516 4.46630 4.47672 4.50515 4.50938 4.51190 4.52649 4.53161 4.54013 4.55547 4.55780 4.57952 4.59237 4.60042 4.61893 4.62908 4.66416 4.67803 4.69881 4.70647 4.71641 4.74880 4.75354 4.76703 4.77552 4.80347 4.82032 4.82699 4.85065 4.89241 4.90726 4.91954 4.93078 4.93663 4.99367 5.01759 5.03132 5.04424 5.05240 5.06678 5.07485 5.09888 5.10463 5.12292 5.13414 5.13964 5.15084 5.15466 5.17369 5.18442 5.22709 5.24693 5.25327 5.26830 5.29724 5.31299 5.34014 5.34527 5.36959 5.41191 5.43427 5.47088 5.48804 5.49394 5.49948 5.57802 5.59361 5.61445 5.62999 5.64916 5.65949 5.71262 5.72137 5.72728 5.73514 5.75428 5.79443 5.82041 5.83390 5.85133 5.86809 5.87924 5.88995 5.90529 5.94965 5.99013 6.07061 6.14026 6.16303 6.17140 6.28523 6.31314 6.34130 6.39183 6.46939 6.48468 6.50272 6.60869 7.12891 7.15632 7.17330 7.21033 7.23487 7.29191 7.31176 7.32602 7.33554 7.35041 7.38299 7.38497 7.40486 7.42342 7.43389 7.46480 7.52182 7.54318 7.56119 7.57447 7.61477 7.64304 7.67313 7.73884 7.74931 7.80032 7.83331 7.88258 7.94795 7.95834 8.02344 8.05189 8.06477 8.11243 8.14001 8.18395 8.19721 8.22794 8.32584 8.33116 8.40926 8.43905 8.44756 8.64742 10.01501 10.16989 10.39559 10.40300 10.43694 10.49325 10.52485 10.54858 10.55582 10.58908 10.65418 10.68780 10.76081 10.81402 10.82818 10.93077 10.96677 10.97760 11.03252 11.16602 11.31542 11.33815 11.41050 11.49382 11.57485 11.72436 14.32120 14.35510 14.40566 14.42216 14.46029 14.46996 14.56037 14.59512 14.60516 14.66143 14.82501 14.89302 15.09703 15.12238 15.43479 17.45367 17.94241 17.95359 24.28798 24.33897 24.37346 24.39261 24.50955 24.71383 25.21419 25.55435 25.95607 26.43303 28.00250 36.04868 36.15696 36.18937 36.27337 36.29046 50.21218 50.32218 50.44588 189.59251 216.03079 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 -0.379140 -0.173981 -0.697352 -0.549755 -0.618540 -0.628853 -0.746232 -0.721475 -0.757070 0.483221 0.277427 1.662892 -0.394035 0.357585 1.001020 -0.191814 -0.277819 0.532860 0.182939 0.176607 0.196583 0.190274 0.177959 0.180794 0.166444 0.181376 0.166831 0.201253 -0.00000 -8.3629 -12.3743 -0.9098 14.9630 -113.1036 -133.9333 -108.7159 -4.6423 10.4343 -7.5832 5.4807 -15.3490 9.8684 -4.6423 10.4343 -7.5832 -103.9888 -99.0159 -3.7461 -16.8797 7.8806 -58.8269 -22.1000 -19.8613 -8.9767 11.8507 -4266.6678 -1799.2981 -778.6337 -145.9357 83.5304 12.1185 -79.2674 18.1510 -10.3187 -1015.2487 -782.9775 -400.4082 -28.4810 4.7773 29.7538 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 VALENTIN 2023-05-19T00:00:00.000 0 Single Point Thiamethoxam/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.9463751 RMSD=2.808e-09 Dipole=0.4752984,5.8185323,0.7577123 Quadrupole=2.461552,-10.2990381,7.8374861,6.5493209,-8.1903371,-2.7305615 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -3.9075057383 -1.6563753065 -1.4340552657 0 -2.1880719671 0.3712420055 -0.0099623964 0 1.9010457451 3.3413286997 0.3398406667 0 1.0766162997 -1.2478263141 -1.2450134078 0 1.8794714745 -2.7637768457 0.1041018943 0 0.8785675897 1.3492550298 1.0987847566 0 2.508831563 1.2554119626 -0.5448176084 0 1.9635263861 -0.6678697094 0.7433676329 0 -2.1032758539 -2.1702339191 0.4657587572 0 1.6413529513 -1.5631389054 -0.1650484463 0 0.7412777314 2.8114417268 0.936123629 0 1.7615732292 0.6474831113 0.3755247589 0 -0.1225629008 0.6754691881 1.9523512545 0 2.2044671913 2.6570270499 -0.8603342224 0 -1.05927196 -0.2154287009 1.1946742501 0 3.4983725902 0.5589250055 -1.36909667 0 -1.1732780002 -1.568282077 1.2902168975 0 -2.6879145678 -1.2794476156 -0.2624269574 0 -0.1485122626 3.0298845344 0.3354600635 0 0.6489661295 3.2635821131 1.922428974 0 -0.6668320703 1.46607874 2.4702217049 0 0.383163954 0.0769098028 2.7099326979 0 3.088837732 3.1183817777 -1.2916982103 0 1.3643751977 2.7094205069 -1.5604610669 0 3.0510416831 0.2325081059 -2.3097259696 0 3.8908291312 -0.3037814712 -0.8348916285 0 4.3194225347 1.2453869175 -1.5740857736 0 -0.5810046482 -2.180268477 1.9553367269