Gaussian 16 GINC-BELVIS4 APULGAR Optimization flutianil CONF4 water EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 109 109 716 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C19H14F4N2OS2)] C1[X(C19H14F4N2OS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 412.33971279999975 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0379,1.3829,-2.469;.8309,2.5064,.3095;3.5956,3.0707,.6282;3.814,-3.1592,.4992;1.9587,-2.8101,1.5303;2.0189,-2.7638,-.6174;-1.7763,-1.732,.0178;-2.1993,.5154,-1.4001;-1.7947,1.1716,2.4197;-2.2445,-.0478,-2.7494;-1.3634,.8426,-3.5958;-1.0577,1.1338,-1.0763;-3.155,.0874,-.4429;-2.9276,-1.0924,.2766;-.6339,1.5582,.1677;-4.3093,.8238,-.2444;-3.8733,-1.507,1.2081;-5.2508,.4088,.6858;-5.0223,-.7529,1.4061;2.1043,1.284,.4611;1.8986,-.0838,.4264;2.981,-.9527,.5254;3.4068,1.746,.5999;-1.3122,1.3169,1.3755;4.2727,-.4678,.663;4.4875,.9021,.7012;2.7032,-2.4206,.4843;-1.4619,-2.8876,.7777;-3.2715,-.0467,-3.1091;-1.8783,-1.0771,-2.7368;-.9283,.3092,-4.4373;-1.8972,1.7181,-3.9615;-4.4628,1.7295,-.8162;-3.7261,-2.4054,1.7911;-6.1493,.9885,.8448;-5.7472,-1.087,2.1368;.8902,-.4675,.3217;5.1219,-1.1311,.7408;5.4856,1.3058,.8055;-2.2228,-3.6633,.6697;-1.3384,-2.6497,1.8363;-.5251,-3.2667,.383; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732873/Gau-12941.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732873/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussian/ #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 flutianil CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 28 28 28 11 12 15 20 23 27 27 27 14 28 10 12 13 24 11 29 30 31 32 15 14 16 17 24 18 33 19 34 19 35 36 21 23 22 37 25 27 26 26 38 39 40 41 42 1.8217 1.744 1.7507 1.7716 1.3383 1.3341 1.3416 1.3416 1.3422 1.4184 1.4628 1.3381 1.4186 1.1594 1.5119 1.0883 1.0925 1.0871 1.0887 1.381 1.4005 1.3835 1.3907 1.4061 1.387 1.0821 1.3885 1.0811 1.3859 1.081 1.0821 1.3836 1.389 1.3916 1.0839 1.3865 1.4945 1.3749 1.3872 1.0804 1.0817 1.0919 1.092 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 15 14 10 10 12 8 8 8 11 11 29 1 1 1 10 10 31 1 1 8 8 8 14 7 7 13 2 2 12 13 13 18 14 14 19 16 16 19 17 17 18 2 2 21 20 20 22 21 21 25 3 3 20 22 22 26 23 23 25 4 4 4 5 5 6 7 7 7 40 40 41 1 2 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 20 28 12 13 13 11 29 30 29 30 30 10 31 32 31 32 32 8 15 15 14 16 16 13 17 17 12 24 24 18 33 33 19 34 34 19 35 35 18 36 36 21 23 23 22 37 37 25 27 27 20 26 26 26 38 38 25 39 39 5 6 22 6 22 22 40 41 42 41 42 42 91.4986 103.5718 118.3611 115.3063 119.0396 123.4266 105.7641 109.486 109.9858 111.3678 111.4704 108.7285 104.6189 109.459 109.0294 112.1814 112.0838 109.3208 111.8169 119.7341 128.448 119.4298 119.8905 120.6712 116.2079 124.7818 119.0009 119.7494 115.2753 124.9573 120.2258 119.212 120.5598 119.7617 121.0903 119.1455 119.1697 120.165 120.6651 121.1654 118.8785 119.956 124.964 116.9407 118.0839 119.9866 119.3859 120.6275 120.8858 117.8199 121.2937 117.6208 119.6753 122.7033 119.4981 121.6442 118.8577 118.8421 120.2191 120.9386 107.0193 106.9883 112.8718 106.4334 111.5249 111.6327 111.7962 111.5237 106.3242 109.2374 108.5159 109.3424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 9 9 24 24 15 15 4 4 -1 -2 179.1479 estimate D2E/DX2|estimate D2E/DX2 185.4902 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 12 11 11 20 20 15 15 28 28 14 14 14 12 12 12 13 13 13 10 10 13 13 10 10 12 12 8 8 8 29 29 29 30 30 30 1 1 8 8 8 8 16 16 8 8 14 14 7 7 13 13 13 13 33 33 14 14 34 34 16 16 35 35 2 2 23 23 2 2 21 21 20 20 37 37 21 21 27 27 21 21 21 25 25 25 3 3 20 20 22 22 38 38 1 1 1 1 1 2 2 2 2 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 11 11 11 12 12 15 15 20 20 14 14 28 28 28 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 26 10 31 32 8 15 12 24 21 23 13 17 40 41 42 11 29 30 11 29 30 1 15 1 15 14 16 14 16 1 31 32 1 31 32 1 31 32 2 24 2 24 7 17 7 17 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 22 37 22 37 3 26 3 26 25 27 25 27 26 38 26 38 4 5 6 4 5 6 25 39 25 39 23 39 23 39 -24.7297 -145.1251 95.334 8.7672 -171.5653 -87.9051 93.563 1.5995 -179.6596 176.267 -2.601 59.3457 -63.2811 177.6078 -30.4463 -150.5445 90.0421 165.9188 45.8206 -73.5928 11.5085 -168.1228 174.3416 -5.2897 83.6692 -95.2739 -78.5605 102.4963 33.5854 152.1493 -84.4144 152.4437 -88.9924 34.4439 -85.93 32.6339 156.0702 7.16 -174.4599 -173.2342 5.1459 1.3652 -179.6978 -179.7001 -0.7631 179.7381 -0.8089 0.8083 -179.7387 179.055 -0.3758 0.2163 -179.2146 -0.297 179.5938 -179.7426 0.1483 0.288 -179.8058 179.73 -0.3639 -0.2508 179.844 179.8589 -0.0463 178.5401 -1.4518 -0.1877 179.8204 0.9638 -178.7449 179.7944 0.0856 0.1752 179.9185 -179.8331 -0.0897 -0.0524 -179.9967 -179.7868 0.2689 175.9056 -63.5728 55.3462 -4.3521 116.1695 -124.9116 -179.6686 0.1379 0.0345 179.8409 -0.0512 -179.8562 179.8946 0.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 744 A 716 A 1148 744 3107.2452298863 42 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= 716 RedAO= T EigKep= 1.40D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 8.84D-07 NBFU= 710 Berny optimization. local minimum Step number 21 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00480 0.00492 0.00775 0.01154 0.01456 0.01514 0.01676 0.01874 0.02012 0.02016 0.02062 0.02092 0.02201 0.02231 0.02249 0.02256 0.02257 0.02262 0.02267 0.02272 0.02277 0.02288 0.02313 0.02335 0.02367 0.02453 0.02464 0.04475 0.04717 0.05710 0.06014 0.07332 0.07731 0.08694 0.09080 0.09359 0.10194 0.10774 0.10799 0.10923 0.11347 0.11738 0.11887 0.15232 0.15933 0.15984 0.15998 0.16001 0.16002 0.16009 0.16021 0.16059 0.16119 0.21388 0.21652 0.22011 0.22502 0.22637 0.22941 0.23374 0.23665 0.24452 0.24518 0.24691 0.24870 0.24987 0.25006 0.25011 0.25214 0.25353 0.25767 0.26303 0.27467 0.28139 0.29316 0.29775 0.30652 0.31600 0.33843 0.34509 0.34580 0.34617 0.34961 0.35025 0.35145 0.35347 0.35587 0.35710 0.35742 0.35774 0.35850 0.35903 0.36015 0.36113 0.39584 0.42640 0.42724 0.43284 0.43590 0.43774 0.44928 0.45499 0.46986 0.47268 0.47452 0.47659 0.47788 0.48178 0.48334 0.49261 0.51581 0.56192 0.56705 0.57404 0.58195 0.59188 0.67125 1.29163 1.83515 -1.95605166e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.48603 3.34020 3.35625 3.39590 2.56995 2.55367 2.57007 2.57428 2.56935 2.71677 2.79505 2.55390 2.70877 2.20138 2.86676 2.05904 2.06682 2.05643 2.05921 2.62674 2.66032 2.62456 2.63936 2.65709 2.63375 2.04728 2.63688 2.04300 2.63266 2.04664 2.04870 2.63145 2.63854 2.63900 2.04831 2.63185 2.83349 2.60833 2.63190 2.04314 2.04584 2.06597 2.06434 2.05333 1.59380 1.79566 2.06496 2.00679 2.05737 2.14659 1.84876 1.90211 1.90328 1.94946 1.95101 1.90751 1.82329 1.90219 1.89252 1.96279 1.95738 1.92140 1.94830 2.10561 2.22928 2.07989 2.09664 2.10637 2.02589 2.17905 2.07809 2.10063 1.99680 2.18572 2.09722 2.07422 2.11166 2.08945 2.10431 2.08935 2.08135 2.09721 2.10462 2.11377 2.07501 2.09441 2.17342 2.05793 2.05183 2.09177 2.09249 2.09892 2.11986 2.05787 2.10546 2.06043 2.07091 2.15184 2.07898 2.11059 2.09361 2.07209 2.08728 2.12381 1.86013 1.85816 1.97418 1.84699 1.95830 1.95741 1.93121 1.93479 1.84161 1.92208 1.91653 1.91613 3.11640 3.24432 -0.43626 -2.53760 1.65401 0.14292 -2.99816 -1.60261 1.53087 0.04475 -3.09991 -3.08197 0.07889 1.01039 -1.12739 3.08239 -0.55742 -2.65726 1.54487 2.97123 0.87139 -1.20967 0.22060 -2.92156 2.95308 -0.18908 1.34181 -1.77444 -1.37960 1.78733 0.60336 2.66372 -1.44273 2.67206 -1.55076 0.62598 -1.46760 0.59277 2.76951 0.08574 -3.04680 -3.05524 0.09540 0.03190 -3.12779 -3.13518 -0.01168 3.13239 -0.02324 0.01653 -3.13911 3.12132 -0.00755 -0.00048 -3.12934 -0.00902 3.13112 -3.13627 0.00387 0.00789 -3.13440 3.13686 -0.00543 -0.00317 3.13913 3.13989 -0.00100 3.13875 -0.00236 0.00022 -3.14089 0.00238 -3.13726 3.14112 0.00148 -0.00162 -3.14155 3.13949 -0.00044 0.00135 -3.14128 3.14124 -0.00139 -3.11228 -1.00717 1.06903 0.03096 2.13607 -2.07091 -3.14138 0.00039 -0.00175 3.14002 0.00030 -3.14148 -3.14026 0.00114 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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0.00001 -0.00009 -0.00004 -0.00012 -0.00007 0.00067 0.00055 0.00016 0.00005 -0.00042 -0.00047 0.00005 0.00000 -0.00026 0.00063 -0.00015 0.00075 0.00019 0.00006 -0.00073 -0.00086 0.00540 0.00561 0.00566 0.00629 0.00650 0.00654 -0.00012 -0.00000 -0.00007 0.00005 -0.00003 -0.00015 0.00011 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 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0.00039 0.00033 0.00039 0.00041 0.00035 -0.00006 -0.00004 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 3.48603 3.34020 3.35628 3.39591 2.56994 2.55370 2.57006 2.57429 2.56936 2.71676 2.79506 2.55394 2.70877 2.20138 2.86674 2.05904 2.06682 2.05643 2.05921 2.62671 2.66032 2.62456 2.63937 2.65708 2.63375 2.04728 2.63688 2.04300 2.63265 2.04664 2.04870 2.63144 2.63854 2.63901 2.04831 2.63185 2.83350 2.60832 2.63191 2.04314 2.04584 2.06597 2.06435 2.05333 1.59378 1.79568 2.06498 2.00677 2.05734 2.14659 1.84874 1.90211 1.90328 1.94948 1.95100 1.90751 1.82327 1.90220 1.89250 1.96279 1.95737 1.92141 1.94829 2.10562 2.22928 2.07990 2.09664 2.10636 2.02588 2.17905 2.07809 2.10061 1.99681 2.18574 2.09723 2.07422 2.11165 2.08946 2.10431 2.08935 2.08135 2.09721 2.10463 2.11377 2.07501 2.09441 2.17344 2.05790 2.05183 2.09176 2.09250 2.09892 2.11986 2.05787 2.10546 2.06043 2.07092 2.15184 2.07898 2.11060 2.09361 2.07209 2.08727 2.12382 1.86010 1.85813 1.97425 1.84692 1.95832 1.95744 1.93122 1.93479 1.84161 1.92207 1.91652 1.91613 3.11640 3.24425 -0.43638 -2.53773 1.65386 0.14300 -2.99803 -1.60265 1.53099 0.04453 -3.10010 -3.08208 0.07880 1.01038 -1.12740 3.08238 -0.55750 -2.65735 1.54477 2.97128 0.87143 -1.20963 0.22058 -2.92163 2.95291 -0.18929 1.34186 -1.77433 -1.37940 1.78759 0.60349 2.66386 -1.44257 2.67220 -1.55061 0.62615 -1.46745 0.59292 2.76968 0.08587 -3.04686 -3.05506 0.09540 0.03191 -3.12779 -3.13523 -0.01174 3.13236 -0.02328 0.01656 -3.13908 3.12133 -0.00753 -0.00044 -3.12930 -0.00901 3.13111 -3.13624 0.00388 0.00790 -3.13441 3.13687 -0.00544 -0.00321 3.13911 3.13986 -0.00100 3.13879 -0.00230 0.00022 -3.14087 0.00241 -3.13727 3.14118 0.00150 -0.00164 -3.14155 3.13945 -0.00046 0.00138 -3.14126 3.14124 -0.00140 -3.11191 -1.00678 1.06936 0.03135 2.13648 -2.07057 -3.14144 0.00035 -0.00177 3.14001 0.00030 -3.14149 -3.14026 0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001709 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.359241e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 28 28 28 11 12 15 20 23 27 27 27 14 28 10 12 13 24 11 29 30 31 32 15 14 16 17 24 18 33 19 34 19 35 36 21 23 22 37 25 27 26 26 38 39 40 41 42 1.8447 1.7676 1.7761 1.797 1.36 1.3513 1.36 1.3623 1.3596 1.4377 1.4791 1.3515 1.4334 1.1649 1.517 1.0896 1.0937 1.0882 1.0897 1.39 1.4078 1.3889 1.3967 1.4061 1.3937 1.0834 1.3954 1.0811 1.3931 1.083 1.0841 1.3925 1.3963 1.3965 1.0839 1.3927 1.4994 1.3803 1.3927 1.0812 1.0826 1.0933 1.0924 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 15 14 10 10 12 8 8 8 11 11 29 1 1 1 10 10 31 1 1 8 8 8 14 7 7 13 2 2 12 13 13 18 14 14 19 16 16 19 17 17 18 2 2 21 20 20 22 21 21 25 3 3 20 22 22 26 23 23 25 4 4 4 5 5 6 7 7 7 40 40 41 1 2 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 20 28 12 13 13 11 29 30 29 30 30 10 31 32 31 32 32 8 15 15 14 16 16 13 17 17 12 24 24 18 33 33 19 34 34 19 35 35 18 36 36 21 23 23 22 37 37 25 27 27 20 26 26 26 38 38 25 39 39 5 6 22 6 22 22 40 41 42 41 42 42 91.3181 102.8836 118.3136 114.9808 117.8786 122.9905 105.9261 108.9828 109.0497 111.696 111.7846 109.292 104.4665 108.9874 108.4333 112.4593 112.1494 110.0881 111.6293 120.6424 127.7284 119.1689 120.1288 120.6861 116.0748 124.8503 119.0659 120.3572 114.4083 125.2327 120.1619 118.8441 120.989 119.7168 120.5682 119.7111 119.2526 120.1613 120.5861 121.1102 118.8891 120.0007 124.5278 117.9109 117.561 119.8495 119.891 120.2594 121.4588 117.9073 120.6338 118.0542 118.6544 123.2913 119.1169 120.9278 119.9553 118.7223 119.5922 121.6855 106.5777 106.4649 113.1121 105.825 112.2025 112.1513 110.6499 110.8553 105.5166 110.1271 109.809 109.7861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 9 24 15 4 -1 178.5567 -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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 12 12 12 11 11 20 20 15 15 28 28 14 14 14 12 12 12 13 13 13 10 10 13 13 10 10 12 12 8 8 8 29 29 29 30 30 30 1 1 8 8 8 8 16 16 8 8 14 14 7 7 13 13 13 13 33 33 14 14 34 34 16 16 35 35 2 2 23 23 2 2 21 21 20 20 37 37 21 21 27 27 21 21 21 25 25 25 3 3 20 20 22 22 38 1 1 1 1 1 2 2 2 2 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 11 11 11 12 12 15 15 20 20 14 14 28 28 28 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 10 31 32 8 15 12 24 21 23 13 17 40 41 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179.9101 0.0173 -179.9934 -179.9239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0529028359 PCM SMD-Coulomb. 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6.505995 3.225950 1.086575 5.306108 3.770721 5.741893 6.590759 6.499464 3.625169 7.106233 5.964854 3.230300 5.924828 7.533397 1.783535 1.782582 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.43,-2.3038,1.8838;.9201,-2.4135,-1.0056;3.7799,-2.8554,-1.2384;3.8124,3.1176,.6614;1.9145,3.0225,-.3939;2.0408,2.3657,1.6721;-1.5806,1.6386,.6405;-2.3731,-.9388,.848;-1.3259,-.2624,-2.864;-2.6265,-.8538,2.3027;-1.9391,-2.059,2.9161;-1.1924,-1.5005,.5062;-3.0875,-.0403,-.0104;-2.6754,1.3034,-.0926;-.5788,-1.4983,-.7411;-4.1902,-.4885,-.7261;-3.3833,2.181,-.9169;-4.8919,.3874,-1.5525;-4.4807,1.7154,-1.6422;2.1979,-1.1998,-.6542;1.9533,.1018,-.2241;3.0231,.9645,.024;3.5294,-1.5861,-.8193;-1.0416,-.8019,-1.8715;4.3428,.5537,-.1469;4.5976,-.7464,-.5765;2.7098,2.3563,.4855;-1.162,3.0139,.6512;-3.702,-.8716,2.4768;-2.2145,.0854,2.6826;-1.6383,-1.8858,3.9475;-2.5509,-2.9584,2.8507;-4.4824,-1.5281,-.639;-3.0812,3.2151,-1.007;-5.7458,.0355,-2.1181;-5.0163,2.4066,-2.2831;.9337,.4414,-.0828;5.1646,1.2287,.048;5.607,-1.1093,-.7229;-1.9678,3.6593,1.0108;-.8424,3.3309,-.3441;-.3215,3.0566,1.3384; 0.2171386 0.1269760 0.1048176 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= 739 739 739 739 739 MxSgAt= 42 MxSgA2= 42. 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= 716 RedAO= T EigKep= 1.50D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 9.41D-07 NBFU= 710 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= 741 741 741 741 741 MxSgAt= 42 MxSgA2= 42. 1 -1.26367464e+00 5.97857154e-01 3.52965476e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011031241 0.003273797 -0.006233240 0.000758365 0.012725278 0.002343612 0.004676281 0.015486445 0.000657605 0.012782288 -0.009420908 0.000324171 -0.009788260 -0.006313690 0.012553136 -0.008809430 -0.005437687 -0.012910573 0.009554155 -0.000011321 -0.006476658 -0.003334395 0.000471968 -0.000512514 -0.004352798 -0.001302619 0.010740616 -0.002642235 -0.003857831 -0.006540362 -0.002713456 -0.000761576 -0.007586694 0.001657542 0.001178203 0.001153057 -0.003307693 -0.000284134 0.001436125 -0.006638312 0.002362573 0.001602779 -0.006536251 -0.001464899 0.007006823 -0.001734355 0.004107196 -0.002316593 -0.000782061 -0.004829348 0.003827789 -0.004137668 0.002941177 0.000523083 -0.003381494 -0.001807665 0.003452804 0.000444254 -0.000671844 0.000330306 -0.005324470 -0.004212450 -0.000215982 -0.000296779 0.001832830 -0.000404615 0.000367317 -0.009880277 -0.000113195 0.004689630 0.001650681 -0.009367603 0.005300430 -0.003273095 0.000622164 0.005090360 0.001883100 0.000601488 0.003812571 0.014612132 0.000268105 0.003966366 -0.009887406 0.004784690 -0.001267078 0.000017462 0.000183377 0.000657122 -0.001487032 0.001541325 0.000791274 -0.000550020 -0.000638030 -0.000448576 0.001222243 0.000387134 0.000694468 0.000833296 -0.000845523 0.000869448 -0.000006993 -0.000358013 -0.001208887 0.000832582 0.000316832 -0.000968916 -0.000484406 0.001085678 0.000117205 -0.000975333 0.000004119 -0.000461679 -0.002003782 -0.000153440 0.000243978 0.001335823 0.000069022 -0.001766014 -0.000068008 -0.001026890 0.000016084 0.001652596 0.001052775 0.002380431 0.000572944 -0.001168690 0.015486445 0.004753353 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2113.37398696311 -2113.37414052255 -0.000153559434 -2113.37413940314 0.000001119412 -2113.37414270335 -0.000003300217 -2113.37414275718 -0.000000053829 -2113.37414279409 -0.000000036905 -2113.37414279885 -0.000000004764 -2113.37414279903 -0.000000000176 -2113.37414279890 0.000000000130 -2113.37414279893 -0.000000000030 -2113.37414279859 0.000000000341 -2113.37414279887 -0.000000000286 -2113.37414280 12 2.107287179763e+03 -1.116650382782e+04 3.852918019383e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600020 LenY= 4245045740 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) PT301528.300S Tue Feb 7 03:02:38 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.335084 -0.251368 -0.168038 -0.157115 -0.073422 -0.081190 -0.089526 0.736509 -0.363537 0.035320 -0.661553 0.325717 -0.157901 0.010746 1.006580 -0.101922 -0.339429 -0.254304 -0.367371 0.170445 -0.375062 0.145934 -0.204009 -0.848348 -0.530615 -0.085122 0.552504 -0.303955 0.216535 0.202126 0.254428 0.257915 0.168170 0.175795 0.164480 0.168471 0.244703 0.179859 0.182259 0.173917 0.190246 0.186211 -0.00000 -88.87988 -88.87652 -24.72469 -24.71959 -24.71948 -24.70895 -19.16517 -14.37443 -14.30898 -10.43926 -10.28382 -10.28016 -10.24864 -10.23092 -10.22391 -10.22168 -10.22010 -10.22008 -10.21488 -10.21372 -10.21128 -10.20383 -10.20009 -10.19657 -10.18538 -10.18392 -10.17970 -10.17548 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4.14719 4.15183 4.15668 4.16852 4.21021 4.21408 4.23698 4.24372 4.69004 4.70403 4.83842 4.85031 4.85088 4.87180 4.90051 4.94181 5.04643 5.12134 5.49755 5.80440 6.30037 6.32354 6.35008 6.37926 6.39856 6.41019 6.46055 6.48449 6.50515 6.70656 6.72840 6.75914 7.99349 8.06900 17.34787 17.40172 17.48627 17.51483 17.56430 17.59695 23.47180 23.59080 23.62410 23.66842 23.85339 23.89281 23.89698 23.94383 23.94830 23.96025 23.96832 24.00318 24.04059 24.06089 24.07694 24.09230 24.16705 24.18946 24.47987 35.59663 35.88419 49.98910 66.74656 66.77157 66.79130 66.82907 189.17399 189.26138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.311617 -0.213012 -0.182048 -0.157693 -0.081790 -0.086044 -0.080764 0.688377 -0.389743 0.019290 -0.634682 0.318372 -0.330256 0.064374 0.909907 -0.046827 -0.346679 -0.264244 -0.334396 0.176145 -0.391260 0.193135 -0.181121 -0.690095 -0.525159 -0.121650 0.504423 -0.316694 0.216288 0.206042 0.256467 0.256421 0.169769 0.177573 0.167078 0.171177 0.260924 0.183467 0.186440 0.179790 0.189354 0.190959 -0.00000 -1.50123407e+00 6.34983397e-01 3.58928407e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8158 1.6140 9.1230 10.0197 -141.7454 -173.3819 -182.2096 2.6463 -14.1142 -12.1100 24.0336 -7.6029 -16.4306 2.6463 -14.1142 -12.1100 82.5537 91.1259 141.5028 -64.1601 3.0796 5.9862 -8.0136 -2.4158 25.1278 16.0561 -7160.4476 -3744.9988 -2128.5155 132.4157 58.6767 21.9972 -26.6659 -200.4432 -73.7155 -1989.6088 -1637.0633 -926.9104 -106.0422 6.5054 56.4753 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2113.3741428 7.701E-10 6.557E-6 14.8025895,-13.1403,-1.6622895,2.7942493,12.9196083,-8.5602959 C01[X(C19H14F4N2O1S2)] 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1122,1.424,-2.6773;.8975,2.6158,.1055;3.7349,3.0553,.5344;3.5663,-3.1869,1.0767;1.5702,-2.6524,1.7507;1.9817,-2.8489,-.3725;-1.6746,-1.7059,-.1925;-2.2539,.6059,-1.4708;-1.6953,1.3974,2.3232;-2.342,-.0303,-2.8032;-1.5046,.8295,-3.7311;-1.0842,1.232,-1.2135;-3.1248,.1242,-.4392;-2.8209,-1.091,.2033;-.6214,1.7002,.0107;-4.2687,.8367,-.1035;-3.6798,-1.5667,1.1966;-5.1217,.3633,.8918;-4.8184,-.8347,1.5352;2.1186,1.335,.4181;1.8344,-.0264,.4878;2.8622,-.9393,.7333;3.4459,1.7281,.6009;-1.2603,1.5049,1.2479;4.1788,-.5213,.9105;4.4731,.8383,.8423;2.5073,-2.3946,.7994;-1.3558,-2.9865,.378;-3.386,-.0594,-3.1137;-1.9559,-1.0514,-2.7374;-1.099,.2646,-4.5682;-2.0549,1.6963,-4.0962;-4.4748,1.7673,-.6185;-3.4639,-2.4914,1.7135;-6.0086,.9238,1.1603;-5.4723,-1.213,2.3128;.8167,-.3734,.3509;4.968,-1.2356,1.0998;5.4818,1.2091,.9737;-2.1579,-3.7043,.1866;-1.177,-2.9,1.4522;-.4462,-3.3088,-.1214; Optimization flutianil CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussian/water/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 28 28 28 11 12 15 20 23 27 27 27 14 28 10 12 13 24 11 29 30 31 32 15 14 16 17 24 18 33 19 34 19 35 36 21 23 22 37 25 27 26 26 38 39 40 41 42 1.8447 1.7676 1.7761 1.797 1.36 1.3513 1.36 1.3623 1.3596 1.4377 1.4791 1.3515 1.4334 1.1649 1.517 1.0896 1.0937 1.0882 1.0897 1.39 1.4078 1.3889 1.3967 1.4061 1.3937 1.0834 1.3954 1.0811 1.3931 1.083 1.0841 1.3925 1.3963 1.3965 1.0839 1.3927 1.4994 1.3803 1.3927 1.0812 1.0826 1.0933 1.0924 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 15 14 10 10 12 8 8 8 11 11 29 1 1 1 10 10 31 1 1 8 8 8 14 7 7 13 2 2 12 13 13 18 14 14 19 16 16 19 17 17 18 2 2 21 20 20 22 21 21 25 3 3 20 22 22 26 23 23 25 4 4 4 5 5 6 7 7 7 40 40 41 1 2 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 20 28 12 13 13 11 29 30 29 30 30 10 31 32 31 32 32 8 15 15 14 16 16 13 17 17 12 24 24 18 33 33 19 34 34 19 35 35 18 36 36 21 23 23 22 37 37 25 27 27 20 26 26 26 38 38 25 39 39 5 6 22 6 22 22 40 41 42 41 42 42 91.3181 102.8836 118.3136 114.9808 117.8786 122.9905 105.9261 108.9828 109.0497 111.696 111.7846 109.292 104.4665 108.9874 108.4333 112.4593 112.1494 110.0881 111.6293 120.6424 127.7284 119.1689 120.1288 120.6861 116.0748 124.8503 119.0659 120.3572 114.4083 125.2327 120.1619 118.8441 120.989 119.7168 120.5682 119.7111 119.2526 120.1613 120.5861 121.1102 118.8891 120.0007 124.5278 117.9109 117.561 119.8495 119.891 120.2594 121.4588 117.9073 120.6338 118.0542 118.6544 123.2913 119.1169 120.9278 119.9553 118.7223 119.5922 121.6855 106.5777 106.4649 113.1121 105.825 112.2025 112.1513 110.6499 110.8553 105.5166 110.1271 109.809 109.7861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 9 9 24 24 15 15 4 4 -1 -2 178.5567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.8858 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 12 11 11 20 20 15 15 28 28 14 14 14 12 12 12 13 13 13 10 10 13 13 10 10 12 12 8 8 8 29 29 29 30 30 30 1 1 8 8 8 8 16 16 8 8 14 14 7 7 13 13 13 13 33 33 14 14 34 34 16 16 35 35 2 2 23 23 2 2 21 21 20 20 37 37 21 21 27 27 21 21 21 25 25 25 3 3 20 20 22 22 38 38 1 1 1 1 1 2 2 2 2 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 11 11 11 12 12 15 15 20 20 14 14 28 28 28 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 26 10 31 32 8 15 12 24 21 23 13 17 40 41 42 11 29 30 11 29 30 1 15 1 15 14 16 14 16 1 31 32 1 31 32 1 31 32 2 24 2 24 7 17 7 17 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 22 37 22 37 3 26 3 26 25 27 25 27 26 38 26 38 4 5 6 4 5 6 25 39 25 39 23 39 23 39 -24.9956 -145.394 94.7676 8.1885 -171.7818 -91.8228 87.7123 2.5641 -177.6119 -176.5839 4.5201 57.8911 -64.5945 176.6081 -31.938 -152.2497 88.5145 170.2387 49.927 -69.3088 12.6394 -167.3929 169.1989 -10.8334 76.8799 -101.6681 -79.0455 102.4064 34.5698 152.6198 -82.6621 153.0979 -88.8521 35.866 -84.087 33.9629 158.6811 4.9126 -174.569 -175.0524 5.4659 1.8276 -179.2089 -179.6327 -0.6692 179.4727 -1.3318 0.9469 -179.8576 178.8382 -0.4324 -0.0273 -179.2979 -0.5168 179.3998 -179.6948 0.2218 0.4519 -179.5881 179.7288 -0.3113 -0.1816 179.8588 179.9022 -0.0574 179.8372 -0.1354 0.0127 -179.9599 0.1366 -179.7517 179.9731 0.0848 -0.0929 -179.9975 179.8795 -0.025 0.0776 -179.9818 179.9796 -0.0798 -178.3205 -57.7069 61.2509 1.774 122.3877 -118.6545 -179.988 0.0224 -0.1003 179.9101 0.0173 -179.9934 -179.9239 0.0655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00157 0.00252 0.00345 0.00383 0.00730 0.00871 0.01337 0.01453 0.01529 0.01578 0.01676 0.01752 0.01776 0.01859 0.01916 0.01948 0.02092 0.02144 0.02269 0.02280 0.02410 0.02615 0.02733 0.02775 0.02872 0.02954 0.03242 0.03249 0.03960 0.04242 0.04340 0.05153 0.06898 0.07161 0.07494 0.08427 0.08446 0.08552 0.09602 0.09929 0.10169 0.10699 0.10768 0.11207 0.11362 0.11889 0.12030 0.12069 0.12174 0.12237 0.12748 0.12754 0.13606 0.15350 0.15702 0.16743 0.17548 0.18155 0.18355 0.18652 0.18693 0.18868 0.19083 0.19143 0.19333 0.19965 0.20920 0.21283 0.21864 0.22314 0.22678 0.23112 0.23522 0.23910 0.24381 0.24941 0.26259 0.27345 0.28657 0.30513 0.31104 0.31138 0.31813 0.32790 0.32862 0.33274 0.33354 0.33933 0.34507 0.34599 0.34716 0.34816 0.34893 0.35614 0.35709 0.35862 0.35984 0.36055 0.36299 0.36418 0.36631 0.37706 0.39392 0.39811 0.40843 0.41338 0.43190 0.44347 0.45609 0.46282 0.46637 0.46698 0.47345 0.49360 0.50041 0.51200 0.52637 0.66606 1.10986 1.39657 Angle between quadratic step and forces= 78.39 degrees. 1 2 0.00066265 0.00000021 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.48603 3.34020 3.35625 3.39590 2.56995 2.55367 2.57007 2.57428 2.56935 2.71677 2.79505 2.55390 2.70877 2.20138 2.86676 2.05904 2.06682 2.05643 2.05921 2.62674 2.66032 2.62456 2.63936 2.65709 2.63375 2.04728 2.63688 2.04300 2.63266 2.04664 2.04870 2.63145 2.63854 2.63900 2.04831 2.63185 2.83349 2.60833 2.63190 2.04314 2.04584 2.06597 2.06434 2.05333 1.59380 1.79566 2.06496 2.00679 2.05737 2.14659 1.84876 1.90211 1.90328 1.94946 1.95101 1.90751 1.82329 1.90219 1.89252 1.96279 1.95738 1.92140 1.94830 2.10561 2.22928 2.07989 2.09664 2.10637 2.02589 2.17905 2.07809 2.10063 1.99680 2.18572 2.09722 2.07422 2.11166 2.08945 2.10431 2.08935 2.08135 2.09721 2.10462 2.11377 2.07501 2.09441 2.17342 2.05793 2.05183 2.09177 2.09249 2.09892 2.11986 2.05787 2.10546 2.06043 2.07091 2.15184 2.07898 2.11059 2.09361 2.07209 2.08728 2.12381 1.86013 1.85816 1.97418 1.84699 1.95830 1.95741 1.93121 1.93479 1.84161 1.92208 1.91653 1.91613 3.11640 3.24432 -0.43626 -2.53760 1.65401 0.14292 -2.99816 -1.60261 1.53087 0.04475 -3.09991 -3.08197 0.07889 1.01039 -1.12739 3.08239 -0.55742 -2.65726 1.54487 2.97123 0.87139 -1.20967 0.22060 -2.92156 2.95308 -0.18908 1.34181 -1.77444 -1.37960 1.78733 0.60336 2.66372 -1.44273 2.67206 -1.55076 0.62598 -1.46760 0.59277 2.76951 0.08574 -3.04680 -3.05524 0.09540 0.03190 -3.12779 -3.13518 -0.01168 3.13239 -0.02324 0.01653 -3.13911 3.12132 -0.00755 -0.00048 -3.12934 -0.00902 3.13112 -3.13627 0.00387 0.00789 -3.13440 3.13686 -0.00543 -0.00317 3.13913 3.13989 -0.00100 3.13875 -0.00236 0.00022 -3.14089 0.00238 -3.13726 3.14112 0.00148 -0.00162 -3.14155 3.13949 -0.00044 0.00135 -3.14128 3.14124 -0.00139 -3.11228 -1.00717 1.06903 0.03096 2.13607 -2.07091 -3.14138 0.00039 -0.00175 3.14002 0.00030 -3.14148 -3.14026 0.00114 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 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 -0.00001 -0.00001 0.00002 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0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.004064 0.000663 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.671539e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1148 744 109 109 3092.9617878167 42 42 42 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 -0.0533369002 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.191197 0.000000 5.270259 2.903060 0.000000 6.991683 6.460439 6.267977 0.000000 6.249341 5.559996 6.224428 2.173599 0.000000 5.287115 5.591673 6.225376 2.173793 2.171599 0.000000 4.290889 5.038097 7.242972 5.592092 3.898797 3.835008 0.000000 2.590699 4.056599 6.773911 7.399315 5.968110 5.575115 2.704487 0.000000 5.245172 3.622946 5.952825 7.089044 5.233767 6.230410 3.994986 3.915748 0.000000 2.665070 5.094749 7.588680 7.741170 6.551237 5.705001 3.173176 1.479075 5.360624 0.000000 1.844728 4.866322 7.113461 8.059865 7.185336 6.079942 4.356537 2.391739 6.083909 1.517026 0.000000 1.767556 2.753512 5.440855 6.811692 5.560683 5.173079 3.165877 1.351465 3.592934 2.387984 2.584044 0.000000 3.971656 4.762737 7.522900 7.617844 5.877719 5.909251 2.348000 1.433420 3.360827 2.495016 3.736190 2.447606 0.000000 4.686118 5.251348 7.763992 6.778759 4.910577 5.146455 1.359641 2.450216 3.457334 3.223884 4.571702 3.227982 1.407779 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6.030834 5.289823 5.332475 4.043149 4.158231 6.406323 5.070527 5.497876 6.505995 3.225950 1.086575 5.306108 3.770721 5.741893 6.590759 6.499464 3.625169 7.106233 5.964854 3.230300 5.924828 7.533397 1.783535 1.782582 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.43,-2.3038,1.8838;.9201,-2.4135,-1.0056;3.7799,-2.8554,-1.2384;3.8124,3.1176,.6614;1.9145,3.0225,-.3939;2.0408,2.3657,1.6721;-1.5806,1.6386,.6405;-2.3731,-.9388,.848;-1.3259,-.2624,-2.864;-2.6265,-.8538,2.3027;-1.9391,-2.059,2.9161;-1.1924,-1.5005,.5062;-3.0875,-.0403,-.0104;-2.6754,1.3034,-.0926;-.5788,-1.4983,-.7411;-4.1902,-.4885,-.7261;-3.3833,2.181,-.9169;-4.8919,.3874,-1.5525;-4.4807,1.7154,-1.6422;2.1979,-1.1998,-.6542;1.9533,.1018,-.2241;3.0231,.9645,.024;3.5294,-1.5861,-.8193;-1.0416,-.8019,-1.8715;4.3428,.5537,-.1469;4.5976,-.7464,-.5765;2.7098,2.3563,.4855;-1.162,3.0139,.6512;-3.702,-.8716,2.4768;-2.2145,.0854,2.6826;-1.6383,-1.8858,3.9475;-2.5509,-2.9584,2.8507;-4.4824,-1.5281,-.639;-3.0812,3.2151,-1.007;-5.7458,.0355,-2.1181;-5.0163,2.4066,-2.2831;.9337,.4414,-.0828;5.1646,1.2287,.048;5.607,-1.1093,-.7229;-1.9678,3.6593,1.0108;-.8424,3.3309,-.3441;-.3215,3.0566,1.3384; 0.2171386 0.1269760 0.1048176 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= 716 RedAO= T EigKep= 1.50D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 9.41D-07 NBFU= 710 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= 741 741 741 741 741 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.37414279879 -2113.37414279877 0.000000000020 -2113.37414280 2 2.107287179746e+03 -1.116650382737e+04 3.852918018954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600020 LenY= 4245045740 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13000 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= 770000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.55D-14 1.00D-09 XBig12= 3.42D+02 6.82D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.55D-14 1.00D-09 XBig12= 6.68D+01 1.11D+00. 126 vectors produced by pass 2 Test12= 6.55D-14 1.00D-09 XBig12= 1.22D+00 6.86D-02. 126 vectors produced by pass 3 Test12= 6.55D-14 1.00D-09 XBig12= 8.33D-03 6.65D-03. 126 vectors produced by pass 4 Test12= 6.55D-14 1.00D-09 XBig12= 3.42D-05 3.38D-04. 122 vectors produced by pass 5 Test12= 6.55D-14 1.00D-09 XBig12= 7.05D-08 2.05D-05. 66 vectors produced by pass 6 Test12= 6.55D-14 1.00D-09 XBig12= 1.23D-10 8.43D-07. 3 vectors produced by pass 7 Test12= 6.55D-14 1.00D-09 XBig12= 1.98D-13 4.14D-08. 2 vectors produced by pass 8 Test12= 6.55D-14 1.00D-09 XBig12= 3.39D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 823 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 411.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.288 2.773 395.261 17.982 -13.228 380.846 472.012 -1.107 439.498 26.552 -15.291 417.852 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT165564.800S Tue Feb 7 04:58:15 2023 -88.87988 -88.87652 -24.72469 -24.71959 -24.71948 -24.70895 -19.16517 -14.37443 -14.30898 -10.43926 -10.28382 -10.28016 -10.24864 -10.23092 -10.22391 -10.22168 -10.22010 -10.22008 -10.21488 -10.21372 -10.21128 -10.20383 -10.20009 -10.19657 -10.18538 -10.18392 -10.17970 -10.17548 -7.96500 -7.96270 -5.92915 -5.92647 -5.92494 -5.92261 -5.91889 -5.91681 -1.32627 -1.24660 -1.24058 -1.23525 -1.07889 -1.00225 -0.91358 -0.89880 -0.87180 -0.84626 -0.82125 -0.80713 -0.79115 -0.76294 -0.75584 -0.74895 -0.71907 -0.70262 -0.69820 -0.65080 -0.64277 -0.64198 -0.62573 -0.60825 -0.60539 -0.60347 -0.59716 -0.57181 -0.56468 -0.56195 -0.52643 -0.52049 -0.51437 -0.49632 -0.49037 -0.48652 -0.48499 -0.47780 -0.47229 -0.47069 -0.46178 -0.45730 -0.45119 -0.44794 -0.44697 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24.16705 24.18946 24.47987 35.59663 35.88419 49.98910 66.74656 66.77157 66.79130 66.82907 189.17399 189.26138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.311617 -0.213012 -0.182048 -0.157693 -0.081790 -0.086044 -0.080764 0.688377 -0.389743 0.019290 -0.634682 0.318372 -0.330256 0.064374 0.909907 -0.046827 -0.346679 -0.264244 -0.334396 0.176145 -0.391260 0.193135 -0.181121 -0.690095 -0.525159 -0.121650 0.504423 -0.316694 0.216288 0.206042 0.256467 0.256421 0.169769 0.177573 0.167078 0.171177 0.260924 0.183467 0.186440 0.179790 0.189354 0.190959 -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 19 20 21 22 23 24 25 26 27 28 S S F F F F O N N C C C C C C C C C C C C C C C C C C C -0.311617 -0.213012 -0.182048 -0.157693 -0.081790 -0.086044 -0.080764 0.688377 -0.389743 0.441620 -0.121794 0.318372 -0.330256 0.064374 0.909907 0.122942 -0.169106 -0.097166 -0.163219 0.176145 -0.130335 0.193135 -0.181121 -0.690095 -0.341692 0.064790 0.504423 0.243409 -0.00000 -1.50123407e+00 6.34983385e-01 3.58928405e+00 4.57287896e+02 2.77324549e+00 3.95260662e+02 1.79815126e+01 -1.32277047e+01 3.80846180e+02 -9.1774 -3.6779 -0.0018 -0.0010 -0.0005 3.5177 13.6450 22.1014 28.6988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5964 22.0945 28.5595 44.3561 53.9241 59.4757 68.6052 81.2990 95.2931 96.6645 106.0328 131.8020 141.6627 156.3242 180.8994 188.1575 200.2642 220.2605 242.9167 260.6572 273.2722 283.9432 290.8688 305.0674 329.7911 361.9298 375.1896 396.0071 407.3531 419.9264 435.5932 451.3358 494.5391 504.4856 521.3996 525.1357 548.8616 554.5216 562.0053 572.6223 576.5277 588.9885 619.2249 630.0286 641.7889 651.9831 682.7965 697.8923 726.4170 750.7578 760.8709 763.0793 775.3792 816.9094 835.1105 856.9252 868.8807 898.3519 912.0627 914.5207 962.1930 965.7576 999.7984 1003.5070 1025.6039 1032.6172 1040.0547 1052.1221 1059.3456 1066.2100 1074.7587 1100.6521 1112.0113 1139.2934 1158.7024 1173.2835 1181.7392 1187.2287 1201.9805 1223.2533 1228.4469 1234.2850 1259.0887 1285.0014 1291.9148 1304.9109 1311.3412 1329.3806 1332.7973 1344.0671 1414.9236 1427.6044 1466.7004 1470.3593 1482.6402 1486.9573 1491.0460 1491.8046 1510.2133 1519.1515 1531.2606 1618.5883 1626.7436 1631.6382 1633.3674 2216.1986 3032.0764 3050.0448 3084.9664 3103.0097 3122.3869 3154.2158 3172.5076 3177.2051 3187.2216 3189.4025 3201.8126 3206.1418 3216.1991 3222.6031 6.3692 8.0961 6.3538 9.1650 12.4344 7.3661 5.8360 8.0642 4.1978 11.6908 3.3161 8.0576 5.9579 6.0290 7.1475 2.3878 8.5451 6.9433 3.1742 10.3527 3.4698 2.2445 3.5529 13.5020 4.5559 5.8959 6.8725 9.2938 7.9442 7.3678 12.9304 3.3707 7.1885 3.6792 5.8416 7.8461 6.8359 8.8063 7.7615 5.3369 8.3849 4.5841 9.9890 4.8463 7.3479 8.9959 4.0355 9.3777 4.5940 10.5648 2.9691 1.4338 3.8444 3.3241 1.4561 8.3598 1.5428 5.1746 2.3902 1.3920 1.3980 1.3557 1.3164 2.3466 8.3122 1.8572 10.4429 2.7769 7.4996 2.2624 3.4607 5.6797 5.5281 1.7160 1.3693 1.2664 1.1086 1.3934 1.5994 3.1365 1.7129 1.8841 3.2269 2.0520 1.7118 1.4846 2.4819 7.1691 1.5856 8.2474 2.6355 3.2506 1.4091 1.1048 1.4217 1.0620 1.3507 1.2426 2.8741 2.4789 3.2189 6.7142 5.8474 6.9288 6.0562 12.6530 1.0340 1.0652 1.0610 1.1077 1.1004 1.1091 1.1010 1.0880 1.0912 1.0913 1.0968 1.0912 1.0932 1.0952 0.0006 0.0023 0.0031 0.0106 0.0213 0.0154 0.0162 0.0314 0.0225 0.0644 0.0220 0.0825 0.0704 0.0868 0.1378 0.0498 0.2019 0.1985 0.1104 0.4144 0.1527 0.1066 0.1771 0.7404 0.2919 0.4550 0.5700 0.8587 0.7767 0.7655 1.4455 0.4045 1.0358 0.5517 0.9357 1.2748 1.2133 1.5954 1.4444 1.0310 1.6421 0.9369 2.2567 1.1334 1.7832 2.2530 1.1085 2.6911 1.4283 3.5084 1.0127 0.4919 1.3618 1.3070 0.5983 3.6169 0.6862 2.4605 1.1715 0.6859 0.7626 0.7450 0.7753 1.3923 5.1514 1.1668 6.6556 1.8111 4.9587 1.5153 2.3552 4.0539 4.0276 1.3123 1.0832 1.0271 0.9122 1.1571 1.3615 2.7652 1.5230 1.6912 3.0140 1.9963 1.6833 1.4895 2.5146 7.4647 1.6595 8.7783 3.1087 3.9033 1.7860 1.4073 1.8413 1.3835 1.7692 1.6293 3.8621 3.3706 4.4468 10.3638 9.1170 10.8681 9.5195 36.6153 5.6010 5.8386 5.9494 6.2841 6.3209 6.5013 6.5290 6.4712 6.5312 6.5403 6.6248 6.6089 6.6627 6.7012 1.8387 1.5260 2.7073 4.1472 0.4794 1.3963 2.5428 2.1586 4.1286 3.4086 8.2077 4.9617 6.7101 1.9411 4.3014 1.0086 14.2156 10.8017 1.7333 0.8175 1.0054 9.4299 2.2196 1.5887 4.0488 11.6186 3.8423 7.8304 1.2885 2.3436 11.3955 3.4201 5.0886 29.6406 5.5123 1.5206 4.8328 0.6384 25.6911 19.0260 18.0363 8.5586 47.3984 8.6404 12.3146 34.0366 12.0875 22.7698 2.2231 14.4116 1.0143 139.8430 30.0743 12.8840 97.3284 16.1147 7.7110 33.1182 14.7142 61.0002 1.8026 0.7849 0.1593 3.4873 100.0863 16.4293 435.5473 8.9711 436.9987 26.9928 50.0626 246.8731 37.9216 73.4512 3.8780 1.6317 19.7971 18.8193 44.4608 191.6662 29.8744 6.2281 220.5984 317.7747 170.2277 10.7926 351.8017 49.0047 192.0826 25.2048 149.6809 57.5580 75.2124 20.6412 20.5090 16.2327 269.9263 36.8814 127.5494 197.6531 801.5397 10.0971 44.2247 13.0523 60.2952 541.5629 57.1174 45.3852 14.9263 39.3286 13.0943 3.1125 11.7275 3.3651 14.6101 11.3256 10.7556 0.3271 1.3220 0.7835 0.10 0.05 -0.05 -0.02 -0.00 -0.09 -0.01 -0.01 -0.03 -0.04 -0.08 0.20 0.03 -0.01 0.06 -0.12 -0.09 0.04 0.00 0.09 -0.10 0.08 0.07 0.02 -0.08 -0.02 -0.04 0.17 0.14 0.04 0.18 0.15 0.05 0.04 0.03 -0.03 0.02 0.02 0.02 -0.02 0.03 -0.04 -0.01 -0.01 -0.06 0.01 -0.04 0.07 -0.07 -0.02 -0.05 -0.04 -0.09 0.06 -0.08 -0.08 0.00 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oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussi #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 flutianil CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1148 744 109 109 3092.9617878167 42 42 42 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 -0.0533369002 PCM SMD-Coulomb. 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0.2171386 0.1269760 0.1048176 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= 716 RedAO= T EigKep= 1.50D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 9.41D-07 NBFU= 710 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= 741 741 741 741 741 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.37414279889 -2113.37414280 1 2.107287179769e+03 -1.116650382731e+04 3.852918018871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600020 LenY= 4245045740 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. 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3.37835 3.39677 3.42435 3.43489 3.51260 3.52096 3.54729 3.55964 3.58807 3.59994 3.64314 3.67046 3.67960 3.70566 3.71749 3.74102 3.74482 3.76203 3.76854 3.77137 3.78159 3.78713 3.80688 3.82001 3.86248 3.87603 3.89684 3.89705 3.93331 3.93530 3.95955 3.97572 4.00310 4.02679 4.03983 4.06680 4.08480 4.09668 4.10063 4.14042 4.14719 4.15183 4.15668 4.16852 4.21021 4.21408 4.23698 4.24372 4.69004 4.70403 4.83842 4.85031 4.85088 4.87180 4.90051 4.94181 5.04643 5.12134 5.49755 5.80440 6.30037 6.32354 6.35008 6.37926 6.39856 6.41019 6.46055 6.48449 6.50515 6.70656 6.72840 6.75914 7.99349 8.06900 17.34787 17.40172 17.48627 17.51483 17.56430 17.59695 23.47180 23.59080 23.62410 23.66842 23.85339 23.89281 23.89698 23.94383 23.94830 23.96025 23.96832 24.00318 24.04059 24.06089 24.07694 24.09230 24.16705 24.18946 24.47987 35.59663 35.88419 49.98910 66.74656 66.77157 66.79130 66.82907 189.17399 189.26138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.311617 -0.213012 -0.182048 -0.157693 -0.081790 -0.086044 -0.080764 0.688377 -0.389743 0.019290 -0.634682 0.318372 -0.330256 0.064374 0.909907 -0.046827 -0.346679 -0.264244 -0.334396 0.176145 -0.391260 0.193135 -0.181121 -0.690095 -0.525159 -0.121650 0.504423 -0.316694 0.216288 0.206042 0.256467 0.256421 0.169769 0.177573 0.167078 0.171177 0.260924 0.183467 0.186440 0.179790 0.189354 0.190959 -0.00000 -3.8158 1.6140 9.1230 10.0197 -141.7454 -173.3819 -182.2096 2.6463 -14.1142 -12.1100 24.0336 -7.6029 -16.4306 2.6463 -14.1142 -12.1100 82.5537 91.1259 141.5028 -64.1601 3.0796 5.9862 -8.0136 -2.4158 25.1278 16.0561 -7160.4476 -3744.9988 -2128.5155 132.4157 58.6767 21.9972 -26.6659 -200.4432 -73.7156 -1989.6088 -1637.0633 -926.9104 -106.0422 6.5054 56.4753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 APULGAR 2023-02-07T00:00:00.000 0 Wavefunction flutianil CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.3741428 RMSD=3.110e-09 Dipole=-1.1151677,-1.9438227,-3.2431191 Quadrupole=14.8025893,-13.1402998,-1.6622894,2.7942496,12.9196081,-8.560296 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.1121704952 1.4239803729 -2.677267052 0 0.8975164382 2.6158322467 0.1054943181 0 3.7348913779 3.0553109161 0.5343528959 0 3.5663228558 -3.1868832546 1.0766975134 0 1.5701856114 -2.6524044916 1.750714592 0 1.9816972054 -2.8488648821 -0.3724682188 0 -1.674616665 -1.7059442125 -0.192500907 0 -2.2538874134 0.605891211 -1.4708249536 0 -1.6953447561 1.397396664 2.3232010554 0 -2.3419572785 -0.0302519106 -2.8032017048 0 -1.5046399724 0.8295111504 -3.7311431277 0 -1.0841903214 1.23203383 -1.2135088026 0 -3.1247504302 0.1241793892 -0.4392032977 0 -2.8208574155 -1.0910259491 0.2032648914 0 -0.6213617203 1.7001962556 0.0107222311 0 -4.2686820433 0.8366871244 -0.1035192457 0 -3.6798123751 -1.5667456914 1.196558465 0 -5.1216742812 0.3632666133 0.8918405842 0 -4.8184431774 -0.8346610032 1.5351656588 0 2.1186442437 1.335044028 0.4181450866 0 1.8344071532 -0.0263632613 0.4878032781 0 2.8622286284 -0.9393421206 0.7332939907 0 3.4459142125 1.7280788719 0.600901438 0 -1.2602681879 1.5049338104 1.2479394288 0 4.1788361429 -0.5212507219 0.9104945867 0 4.473148746 0.8383315826 0.8423093414 0 2.50727746 -2.3946451806 0.7993602659 0 -1.3557723657 -2.9864591224 0.3779904106 0 -3.3859619156 -0.0593928889 -3.1137314677 0 -1.9558920294 -1.0514439855 -2.7374301216 0 -1.0990422701 0.2646353138 -4.5681761414 0 -2.0548988101 1.6963348825 -4.0961759198 0 -4.4747499691 1.767270895 -0.618546758 0 -3.4639164393 -2.4913724654 1.7135258167 0 -6.0085926342 0.9238442 1.1603435417 0 -5.4722997302 -1.2129825529 2.3127730136 0 0.8167121045 -0.373405825 0.3508955926 0 4.9680062512 -1.2356174764 1.0998420142 0 5.4817768846 1.209097154 0.9736535954 0 -2.1578562291 -3.7042822425 0.1866435923 0 -1.1770465065 -2.9000061801 1.4522011415 0 -0.4462181423 -3.3088351062 -0.1214398376 Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H14F4N2OS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1122,1.424,-2.6773;.8975,2.6158,.1055;3.7349,3.0553,.5344;3.5663,-3.1869,1.0767;1.5702,-2.6524,1.7507;1.9817,-2.8489,-.3725;-1.6746,-1.7059,-.1925;-2.2539,.6059,-1.4708;-1.6953,1.3974,2.3232;-2.342,-.0303,-2.8032;-1.5046,.8295,-3.7311;-1.0842,1.232,-1.2135;-3.1248,.1242,-.4392;-2.8209,-1.091,.2033;-.6214,1.7002,.0107;-4.2687,.8367,-.1035;-3.6798,-1.5667,1.1966;-5.1217,.3633,.8918;-4.8184,-.8347,1.5352;2.1186,1.335,.4181;1.8344,-.0264,.4878;2.8622,-.9393,.7333;3.4459,1.7281,.6009;-1.2603,1.5049,1.2479;4.1788,-.5213,.9105;4.4731,.8383,.8423;2.5073,-2.3946,.7994;-1.3558,-2.9865,.378;-3.386,-.0594,-3.1137;-1.9559,-1.0514,-2.7374;-1.099,.2646,-4.5682;-2.0549,1.6963,-4.0962;-4.4748,1.7673,-.6185;-3.4639,-2.4914,1.7135;-6.0086,.9238,1.1603;-5.4723,-1.213,2.3128;.8167,-.3734,.3509;4.968,-1.2356,1.0998;5.4818,1.2091,.9737;-2.1579,-3.7043,.1866;-1.177,-2.9,1.4522;-.4462,-3.3088,-.1214; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussi #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 flutianil CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1148 744 109 109 3092.9617878167 42 42 42 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 -0.0533369002 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.191197 0.000000 5.270259 2.903060 0.000000 6.991683 6.460439 6.267977 0.000000 6.249341 5.559996 6.224428 2.173599 0.000000 5.287115 5.591673 6.225376 2.173793 2.171599 0.000000 4.290889 5.038097 7.242972 5.592092 3.898797 3.835008 0.000000 2.590699 4.056599 6.773911 7.399315 5.968110 5.575115 2.704487 0.000000 5.245172 3.622946 5.952825 7.089044 5.233767 6.230410 3.994986 3.915748 0.000000 2.665070 5.094749 7.588680 7.741170 6.551237 5.705001 3.173176 1.479075 5.360624 0.000000 1.844728 4.866322 7.113461 8.059865 7.185336 6.079942 4.356537 2.391739 6.083909 1.517026 0.000000 1.767556 2.753512 5.440855 6.811692 5.560683 5.173079 3.165877 1.351465 3.592934 2.387984 2.584044 0.000000 3.971656 4.762737 7.522900 7.617844 5.877719 5.909251 2.348000 1.433420 3.360827 2.495016 3.736190 2.447606 0.000000 4.686118 5.251348 7.763992 6.778759 4.910577 5.146455 1.359641 2.450216 3.457334 3.223884 4.571702 3.227982 1.407779 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0.2171386 0.1269760 0.1048176 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= 716 RedAO= T EigKep= 1.50D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 9.41D-07 NBFU= 710 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= 741 741 741 741 741 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.37414279889 -2113.37414280 1 2.107287179769e+03 -1.116650382731e+04 3.852918018871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600020 LenY= 4245045740 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 4.3024 288.17 0.0214 0.000 109 110 0.50377 109 111 -0.13818 109 112 0.38812 109 113 0.15572 109 114 0.10986 -2113.21603172 2 Singlet-A 4.4338 279.63 0.0229 0.000 107 110 0.46792 107 111 0.12090 107 112 0.11361 109 110 -0.29091 109 111 -0.11883 109 112 0.33831 109 113 0.13844 3 Singlet-A 4.5125 274.76 0.0028 0.000 107 110 -0.29760 107 111 -0.12530 108 110 0.12406 109 110 -0.25439 109 111 0.42613 109 112 0.33253 109 113 0.10861 4 Singlet-A 4.5220 274.18 0.0079 0.000 107 110 0.13990 108 110 0.58394 108 111 0.32949 109 110 0.10544 5 Singlet-A 4.6089 269.01 0.1393 0.000 104 112 -0.10528 107 110 0.34686 107 111 -0.30282 108 110 -0.11543 109 110 0.20066 109 111 0.39471 109 112 -0.15505 109 113 0.10190 6 Singlet-A 4.7109 263.19 0.0344 0.000 107 111 0.38698 107 112 0.10588 109 111 0.12694 109 112 -0.21124 109 113 0.49146 7 Singlet-A 4.7585 260.55 0.0861 0.000 105 115 0.10265 107 111 -0.20150 107 112 -0.15631 108 110 0.11016 108 111 -0.21455 108 112 0.41703 108 113 0.26600 109 111 -0.12362 109 113 0.27082 8 Singlet-A 4.8127 257.62 0.1910 0.000 107 111 0.33820 107 112 0.10591 107 113 -0.13147 108 111 -0.21632 108 112 0.25852 108 113 0.15585 109 110 0.14697 109 111 0.25887 109 112 0.10293 109 113 -0.27218 9 Singlet-A 4.8431 256.00 0.0774 0.000 107 111 -0.15876 107 112 0.58765 107 113 0.17666 107 114 0.11343 109 114 -0.10794 10 Singlet-A 4.8912 253.48 0.0068 0.000 108 110 -0.33207 108 111 0.52556 108 112 0.29722 108 113 0.10010 PT69640.400S Tue Feb 7 05:47:54 2023 -88.87988 -88.87652 -24.72469 -24.71959 -24.71948 -24.70895 -19.16517 -14.37443 -14.30898 -10.43926 -10.28382 -10.28016 -10.24864 -10.23092 -10.22391 -10.22168 -10.22010 -10.22008 -10.21488 -10.21372 -10.21128 -10.20383 -10.20009 -10.19657 -10.18538 -10.18392 -10.17970 -10.17548 -7.96500 -7.96270 -5.92915 -5.92647 -5.92494 -5.92261 -5.91889 -5.91681 -1.32627 -1.24660 -1.24058 -1.23525 -1.07889 -1.00225 -0.91358 -0.89880 -0.87180 -0.84626 -0.82125 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0.15296 0.15347 0.15677 0.15810 0.16154 0.16400 0.16745 0.17249 0.17376 0.17712 0.17943 0.18030 0.18267 0.18625 0.18811 0.18924 0.18994 0.19641 0.19805 0.19931 0.20035 0.20539 0.20621 0.20967 0.21202 0.21365 0.21628 0.21755 0.21920 0.22537 0.22771 0.22856 0.23085 0.23345 0.23791 0.24145 0.24182 0.24573 0.24646 0.24830 0.24892 0.25106 0.25473 0.25784 0.25884 0.26093 0.26495 0.26630 0.26938 0.27125 0.27647 0.27746 0.27971 0.28256 0.28681 0.28861 0.29510 0.29712 0.29984 0.30231 0.30654 0.31199 0.31429 0.31737 0.32486 0.32618 0.32900 0.33047 0.33551 0.33606 0.33825 0.34432 0.34674 0.34975 0.35414 0.35554 0.35815 0.36122 0.36651 0.36714 0.37624 0.37844 0.38134 0.38406 0.38896 0.39344 0.39609 0.40005 0.41023 0.41533 0.41817 0.42218 0.42777 0.43501 0.43911 0.44122 0.44387 0.44722 0.45703 0.46659 0.46718 0.47043 0.47791 0.48093 0.49195 0.50014 0.51000 0.51501 0.51908 0.53024 0.53270 0.54040 0.54379 0.54633 0.55032 0.55593 0.56052 0.56772 0.56896 0.57526 0.57992 0.58076 0.58580 0.58828 0.59512 0.60035 0.60886 0.61530 0.62178 0.62611 0.63456 0.63595 0.64319 0.64364 0.64524 0.65077 0.65329 0.66857 0.66962 0.67475 0.68106 0.68623 0.69059 0.69477 0.69629 0.69820 0.70143 0.70999 0.71583 0.71997 0.72233 0.72779 0.73906 0.74127 0.74356 0.74785 0.74997 0.75392 0.76013 0.76420 0.76839 0.77598 0.78235 0.78825 0.79546 0.80118 0.80904 0.81267 0.81847 0.83067 0.83593 0.84545 0.84655 0.84850 0.85142 0.85874 0.86927 0.87530 0.88066 0.88388 0.89554 0.90216 0.91321 0.91846 0.92814 0.92954 0.93734 0.94120 0.94920 0.95132 0.96056 0.96424 0.96612 0.97382 0.98470 0.99065 0.99177 1.00258 1.00508 1.01022 1.01966 1.02956 1.03146 1.04168 1.04689 1.05082 1.06065 1.06825 1.07034 1.07681 1.08277 1.08873 1.09551 1.10951 1.11099 1.11658 1.12332 1.13176 1.13367 1.14895 1.16194 1.16659 1.16996 1.17581 1.18967 1.19891 1.20843 1.22622 1.23871 1.24406 1.26645 1.27804 1.29015 1.29762 1.32654 1.33568 1.34076 1.34921 1.36077 1.37586 1.38446 1.39255 1.39552 1.40216 1.41404 1.42205 1.43029 1.44472 1.45149 1.45839 1.46769 1.47705 1.47962 1.48420 1.49456 1.50130 1.50500 1.50810 1.51857 1.52687 1.53163 1.53591 1.54021 1.55256 1.55907 1.56304 1.57070 1.57336 1.58110 1.58384 1.58712 1.58904 1.59893 1.60400 1.60938 1.61855 1.61944 1.63609 1.64262 1.64882 1.65681 1.65744 1.66701 1.67034 1.68314 1.68710 1.69446 1.71437 1.72113 1.72726 1.73344 1.74254 1.74393 1.75215 1.75622 1.76596 1.76775 1.77455 1.77951 1.78864 1.79572 1.81245 1.82032 1.83510 1.84024 1.84874 1.85815 1.86759 1.87141 1.88385 1.88499 1.89094 1.90483 1.90891 1.91763 1.92199 1.93582 1.93819 1.94472 1.95005 1.95865 1.96806 1.97403 1.98075 1.98869 1.99815 2.00752 2.01669 2.03281 2.03583 2.03789 2.04817 2.05103 2.06040 2.07388 2.08307 2.08636 2.10129 2.10449 2.10770 2.11811 2.13727 2.14918 2.15556 2.16902 2.17795 2.18147 2.18838 2.19417 2.21507 2.22099 2.23180 2.24377 2.26066 2.27755 2.29482 2.30526 2.32183 2.32394 2.33162 2.34541 2.37946 2.39472 2.43006 2.44089 2.44248 2.47769 2.48314 2.49534 2.51926 2.52782 2.53558 2.55563 2.57212 2.58952 2.59708 2.60895 2.62028 2.64698 2.65253 2.66140 2.67251 2.69178 2.69303 2.70137 2.71233 2.71629 2.72143 2.73149 2.73458 2.74448 2.75636 2.75797 2.75913 2.76494 2.78905 2.80117 2.80653 2.81600 2.81878 2.83789 2.84473 2.85435 2.85618 2.86138 2.87499 2.87880 2.88914 2.89463 2.90289 2.90811 2.91850 2.93740 2.96071 2.96365 2.98302 2.99815 3.00776 3.02877 3.03889 3.06696 3.07230 3.07728 3.11560 3.12417 3.12810 3.13982 3.14948 3.16203 3.18250 3.19141 3.20086 3.21613 3.24710 3.25999 3.27617 3.32359 3.34066 3.36157 3.37835 3.39677 3.42435 3.43489 3.51260 3.52096 3.54729 3.55964 3.58807 3.59994 3.64314 3.67046 3.67960 3.70566 3.71749 3.74102 3.74482 3.76203 3.76854 3.77137 3.78159 3.78713 3.80688 3.82001 3.86248 3.87603 3.89684 3.89705 3.93331 3.93530 3.95955 3.97572 4.00310 4.02679 4.03983 4.06680 4.08480 4.09668 4.10063 4.14042 4.14719 4.15183 4.15668 4.16852 4.21021 4.21408 4.23698 4.24372 4.69004 4.70403 4.83842 4.85031 4.85088 4.87180 4.90051 4.94181 5.04643 5.12134 5.49755 5.80440 6.30037 6.32354 6.35008 6.37926 6.39856 6.41019 6.46055 6.48449 6.50515 6.70656 6.72840 6.75914 7.99349 8.06900 17.34787 17.40172 17.48627 17.51483 17.56430 17.59695 23.47180 23.59080 23.62410 23.66842 23.85339 23.89281 23.89698 23.94383 23.94830 23.96025 23.96832 24.00318 24.04059 24.06089 24.07694 24.09230 24.16705 24.18946 24.47987 35.59663 35.88419 49.98910 66.74656 66.77157 66.79130 66.82907 189.17399 189.26138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.311617 -0.213012 -0.182048 -0.157693 -0.081790 -0.086044 -0.080764 0.688377 -0.389743 0.019290 -0.634682 0.318372 -0.330256 0.064374 0.909907 -0.046827 -0.346679 -0.264244 -0.334396 0.176145 -0.391260 0.193135 -0.181121 -0.690095 -0.525159 -0.121650 0.504423 -0.316694 0.216288 0.206042 0.256467 0.256421 0.169769 0.177573 0.167078 0.171177 0.260924 0.183467 0.186440 0.179790 0.189354 0.190959 -0.00000 -3.8158 1.6140 9.1230 10.0197 -141.7454 -173.3819 -182.2096 2.6463 -14.1142 -12.1100 24.0336 -7.6029 -16.4306 2.6463 -14.1142 -12.1100 82.5537 91.1259 141.5028 -64.1601 3.0796 5.9862 -8.0136 -2.4158 25.1278 16.0561 -7160.4476 -3744.9988 -2128.5155 132.4157 58.6767 21.9972 -26.6659 -200.4432 -73.7156 -1989.6088 -1637.0633 -926.9104 -106.0422 6.5054 56.4753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 APULGAR 2023-02-07T00:00:00.000 0 Electronic spectrum flutianil CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.3741428 RMSD=2.133e-09 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.1121704952 1.4239803729 -2.677267052 0 0.8975164382 2.6158322467 0.1054943181 0 3.7348913779 3.0553109161 0.5343528959 0 3.5663228558 -3.1868832546 1.0766975134 0 1.5701856114 -2.6524044916 1.750714592 0 1.9816972054 -2.8488648821 -0.3724682188 0 -1.674616665 -1.7059442125 -0.192500907 0 -2.2538874134 0.605891211 -1.4708249536 0 -1.6953447561 1.397396664 2.3232010554 0 -2.3419572785 -0.0302519106 -2.8032017048 0 -1.5046399724 0.8295111504 -3.7311431277 0 -1.0841903214 1.23203383 -1.2135088026 0 -3.1247504302 0.1241793892 -0.4392032977 0 -2.8208574155 -1.0910259491 0.2032648914 0 -0.6213617203 1.7001962556 0.0107222311 0 -4.2686820433 0.8366871244 -0.1035192457 0 -3.6798123751 -1.5667456914 1.196558465 0 -5.1216742812 0.3632666133 0.8918405842 0 -4.8184431774 -0.8346610032 1.5351656588 0 2.1186442437 1.335044028 0.4181450866 0 1.8344071532 -0.0263632613 0.4878032781 0 2.8622286284 -0.9393421206 0.7332939907 0 3.4459142125 1.7280788719 0.600901438 0 -1.2602681879 1.5049338104 1.2479394288 0 4.1788361429 -0.5212507219 0.9104945867 0 4.473148746 0.8383315826 0.8423093414 0 2.50727746 -2.3946451806 0.7993602659 0 -1.3557723657 -2.9864591224 0.3779904106 0 -3.3859619156 -0.0593928889 -3.1137314677 0 -1.9558920294 -1.0514439855 -2.7374301216 0 -1.0990422701 0.2646353138 -4.5681761414 0 -2.0548988101 1.6963348825 -4.0961759198 0 -4.4747499691 1.767270895 -0.618546758 0 -3.4639164393 -2.4913724654 1.7135258167 0 -6.0085926342 0.9238442 1.1603435417 0 -5.4722997302 -1.2129825529 2.3127730136 0 0.8167121045 -0.373405825 0.3508955926 0 4.9680062512 -1.2356174764 1.0998420142 0 5.4817768846 1.209097154 0.9736535954 0 -2.1578562291 -3.7042822425 0.1866435923 0 -1.1770465065 -2.9000061801 1.4522011415 0 -0.4462181423 -3.3088351062 -0.1214398376 Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H14F4N2OS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 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oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussi #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 flutianil CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1402 A 1234 A 1234 1806 1402 109 109 3092.9617878167 42 42 42 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 -0.0533369002 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.191197 0.000000 5.270259 2.903060 0.000000 6.991683 6.460439 6.267977 0.000000 6.249341 5.559996 6.224428 2.173599 0.000000 5.287115 5.591673 6.225376 2.173793 2.171599 0.000000 4.290889 5.038097 7.242972 5.592092 3.898797 3.835008 0.000000 2.590699 4.056599 6.773911 7.399315 5.968110 5.575115 2.704487 0.000000 5.245172 3.622946 5.952825 7.089044 5.233767 6.230410 3.994986 3.915748 0.000000 2.665070 5.094749 7.588680 7.741170 6.551237 5.705001 3.173176 1.479075 5.360624 0.000000 1.844728 4.866322 7.113461 8.059865 7.185336 6.079942 4.356537 2.391739 6.083909 1.517026 0.000000 1.767556 2.753512 5.440855 6.811692 5.560683 5.173079 3.165877 1.351465 3.592934 2.387984 2.584044 0.000000 3.971656 4.762737 7.522900 7.617844 5.877719 5.909251 2.348000 1.433420 3.360827 2.495016 3.736190 2.447606 0.000000 4.686118 5.251348 7.763992 6.778759 4.910577 5.146455 1.359641 2.450216 3.457334 3.223884 4.571702 3.227982 1.407779 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6.030834 5.289823 5.332475 4.043149 4.158231 6.406323 5.070527 5.497876 6.505995 3.225950 1.086575 5.306108 3.770721 5.741893 6.590759 6.499464 3.625169 7.106233 5.964854 3.230300 5.924828 7.533397 1.783535 1.782582 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.43,-2.3038,1.8838;.9201,-2.4135,-1.0056;3.7799,-2.8554,-1.2384;3.8124,3.1176,.6614;1.9145,3.0225,-.3939;2.0408,2.3657,1.6721;-1.5806,1.6386,.6405;-2.3731,-.9388,.848;-1.3259,-.2624,-2.864;-2.6265,-.8538,2.3027;-1.9391,-2.059,2.9161;-1.1924,-1.5005,.5062;-3.0875,-.0403,-.0104;-2.6754,1.3034,-.0926;-.5788,-1.4983,-.7411;-4.1902,-.4885,-.7261;-3.3833,2.181,-.9169;-4.8919,.3874,-1.5525;-4.4807,1.7154,-1.6422;2.1979,-1.1998,-.6542;1.9533,.1018,-.2241;3.0231,.9645,.024;3.5294,-1.5861,-.8193;-1.0416,-.8019,-1.8715;4.3428,.5537,-.1469;4.5976,-.7464,-.5765;2.7098,2.3563,.4855;-1.162,3.0139,.6512;-3.702,-.8716,2.4768;-2.2145,.0854,2.6826;-1.6383,-1.8858,3.9475;-2.5509,-2.9584,2.8507;-4.4824,-1.5281,-.639;-3.0812,3.2151,-1.007;-5.7458,.0355,-2.1181;-5.0163,2.4066,-2.2831;.9337,.4414,-.0828;5.1646,1.2287,.048;5.607,-1.1093,-.7229;-1.9678,3.6593,1.0108;-.8424,3.3309,-.3441;-.3215,3.0566,1.3384; 0.2171386 0.1269760 0.1048176 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= 1234 RedAO= T EigKep= 1.57D-06 NBF= 1234 NBsUse= 1225 1.00D-06 EigRej= 9.35D-07 NBFU= 1225 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= 1387 1387 1387 1387 1387 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.37812205377 -2113.42724937432 -0.049127320551 -2113.47651222737 -0.049262853049 -2113.47719652609 -0.000684298718 -2113.47728653811 -0.000090012018 -2113.47729844727 -0.000011909159 -2113.47730109791 -0.000002650643 -2113.47730114556 -0.000000047654 -2113.47730116509 -0.000000019525 -2113.47730116531 -0.000000000216 -2113.47730116601 -0.000000000699 -2113.47730116579 0.000000000219 -2113.47730117 12 2.106768553429e+03 -1.116665663596e+04 3.853486295493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242755528 LenY= 4240788522 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. 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66.97696 67.01770 67.03005 67.05692 189.60716 189.81408 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.533734 -0.706398 -0.536403 -0.570936 -0.440908 -0.441138 -0.570319 -0.201470 -1.294770 0.193873 -0.326938 0.550340 0.074412 0.233978 0.562970 -0.012092 -0.347760 -0.183647 -0.237085 0.756595 -0.600884 0.265009 -0.038860 0.837968 -0.143857 -0.243751 1.571933 -0.238297 0.190830 0.189355 0.192559 0.194196 0.169194 0.164447 0.159867 0.156380 0.307035 0.166680 0.173098 0.171094 0.193852 0.193582 -0.00000 -3.7674 1.4487 9.1885 10.0360 -142.0568 -172.3705 -181.6234 2.6160 -14.3500 -11.8021 23.2934 -7.0203 -16.2732 2.6160 -14.3500 -11.8021 83.9691 87.9001 141.4595 -60.7684 1.7681 7.2710 -6.3742 -2.2836 24.6166 16.2214 -7171.4642 -3727.0809 -2126.3074 132.3171 49.8548 23.6763 -23.8503 -201.1692 -70.8813 -1977.6937 -1634.6574 -923.0031 -101.1303 3.7401 56.4457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 APULGAR 2023-02-07T00:00:00.000 0 Single Point flutianil CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.4773012 RMSD=4.608e-09 Dipole=-1.0887437,-1.894237,-3.2889083 Quadrupole=14.225278,-12.5951595,-1.6301185,2.898148,12.9949876,-8.5014261 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.1121704952 1.4239803729 -2.677267052 0 0.8975164382 2.6158322467 0.1054943181 0 3.7348913779 3.0553109161 0.5343528959 0 3.5663228558 -3.1868832546 1.0766975134 0 1.5701856114 -2.6524044916 1.750714592 0 1.9816972054 -2.8488648821 -0.3724682188 0 -1.674616665 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