Gaussian 16 GINC-DEPAZ14 APULGAR Optimization flutianil CONF5 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:-.1771,2.2611,1.7746;.8553,2.2225,-1.1582;3.6161,2.6702,-1.4961;1.8685,-3.1434,-.3451;3.8072,-3.2003,.5797;2.1208,-2.4231,1.6639;-1.7541,-1.5972,.7268;-2.2855,1.0178,1.0102;-1.6821,.2032,-2.7618;-2.4198,1.0335,2.4668;-1.5694,2.1894,2.9466;-1.1213,1.4771,.5367;-3.1517,.2004,.2392;-2.865,-1.1648,.1097;-.6286,1.3912,-.75;-4.2635,.7507,-.3728;-3.7114,-1.9618,-.6538;-5.1018,-.0446,-1.14;-4.8168,-1.3945,-1.2742;2.1143,1.028,-.8051;1.8969,-.2503,-.3201;2.9789,-1.091,-.0711;3.4245,1.4306,-1.0275;-1.2532,.7202,-1.8167;4.2787,-.6632,-.2963;4.5045,.6166,-.7827;2.7018,-2.4635,.4551;-1.4403,-2.9793,.6629;-2.0768,.085,2.8854;-3.4654,1.1749,2.7336;-2.1078,3.1349,2.9151;-1.1879,2.0276,3.9516;-4.462,1.8081,-.2567;-3.5171,-3.0174,-.7845;-5.9656,.3863,-1.6267;-5.4615,-2.0258,-1.8714;.8821,-.5856,-.1369;5.1265,-1.3038,-.1015;5.5092,.9724,-.9673;-.5592,-3.121,1.2811;-1.2205,-3.2963,-.3582;-2.2499,-3.5931,1.0626; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732874/Gau-30760.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732874/" 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 CONF5 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 1.8214 1.7432 1.7492 1.771 1.339 1.3406 1.3343 1.3418 1.3424 1.4187 1.4628 1.3381 1.4187 1.1595 1.5131 1.092 1.0883 1.0885 1.0871 1.3805 1.401 1.3833 1.3909 1.4065 1.387 1.0821 1.3888 1.0813 1.3861 1.081 1.0821 1.3844 1.3886 1.3927 1.0843 1.3867 1.4958 1.3744 1.3876 1.0804 1.0817 1.0856 1.0915 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91.442 103.6525 118.4344 115.3804 119.4181 122.4533 105.8011 110.0925 109.4942 111.431 111.2808 108.7079 104.8132 108.9828 109.4181 112.1117 112.1332 109.2422 111.9818 119.7709 128.2469 119.1261 120.1316 120.7423 116.1524 124.843 118.9901 119.3893 115.2483 125.3099 120.1596 119.2497 120.5854 119.6992 121.0997 119.1965 119.186 120.2209 120.5931 121.2175 118.8439 119.9385 125.5195 116.3131 118.1642 119.8667 119.4495 120.6838 120.8643 118.2175 120.9166 117.3532 119.8807 122.7657 119.5986 121.5585 118.843 118.7394 120.3078 120.9528 106.8949 106.489 111.7489 106.9321 112.7111 111.6887 106.3183 111.6956 111.5428 109.3504 108.6595 109.1802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 179.6908 estimate D2E/DX2|estimate D2E/DX2 174.3174 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 24.4725 -95.7074 144.8996 -8.935 171.261 89.5962 -92.8998 0.024 -179.3103 178.0299 -3.3757 -175.8254 64.9618 -57.532 29.6309 -90.8902 149.6513 -168.6785 70.8004 -48.658 -10.9286 168.8548 -172.0064 7.777 -81.0935 98.8521 79.2515 -100.8029 -33.0041 85.0708 -151.6117 86.641 -155.2841 -31.9666 -151.8477 -33.7727 89.5447 -6.6487 176.1179 173.5827 -3.6507 -0.9114 -179.5926 179.1434 0.4622 179.2179 0.0537 -0.8374 179.9983 -178.3701 0.8424 0.1875 179.4 0.5502 -179.4038 179.7032 -0.2508 -0.4714 179.5152 -179.699 0.2876 0.1024 -179.884 -179.9437 0.0698 -179.3855 0.5541 -0.0624 179.8773 -0.5814 179.1869 -179.9668 -0.1985 0.3292 179.8798 -179.6097 -0.0591 -0.3386 179.6246 -179.8771 0.0862 55.9134 176.3217 -63.2651 -124.5363 -4.1279 116.2853 179.9521 -0.0351 0.1894 -179.7978 0.0814 -179.9315 -179.8829 0.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3106.0809125530 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= 1.33D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 8.95D-07 NBFU= 710 Berny optimization. local minimum Step number 18 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00375 0.00568 0.01039 0.01167 0.01569 0.01579 0.01678 0.01887 0.01986 0.02017 0.02090 0.02168 0.02186 0.02223 0.02236 0.02244 0.02252 0.02255 0.02259 0.02267 0.02284 0.02286 0.02305 0.02325 0.02358 0.02498 0.03403 0.04565 0.04786 0.05696 0.06025 0.06613 0.07293 0.08678 0.09237 0.10221 0.10450 0.10741 0.10811 0.10875 0.11148 0.11501 0.12049 0.15192 0.15975 0.15992 0.15997 0.16000 0.16018 0.16030 0.16067 0.16110 0.16182 0.21011 0.21521 0.22006 0.22465 0.22571 0.23147 0.23397 0.23797 0.24464 0.24536 0.24821 0.24904 0.24976 0.24996 0.25017 0.25073 0.25212 0.25302 0.25915 0.26385 0.27899 0.29537 0.30036 0.30593 0.32924 0.34078 0.34584 0.34625 0.34790 0.34932 0.35020 0.35057 0.35166 0.35587 0.35680 0.35739 0.35775 0.35795 0.35880 0.36012 0.37061 0.41253 0.42747 0.42860 0.43271 0.43831 0.43900 0.44495 0.46113 0.46747 0.47603 0.47686 0.47926 0.48042 0.48528 0.49073 0.50544 0.51007 0.53745 0.56404 0.57421 0.58073 0.60561 0.69355 1.28253 1.31276 -5.65455542e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 3.48609 3.34024 3.35633 3.39594 2.56998 2.57013 2.55372 2.57425 2.56940 2.71682 2.79505 2.55385 2.70875 2.20138 2.86674 2.06682 2.05904 2.05920 2.05643 2.62674 2.66030 2.62458 2.63936 2.65706 2.63375 2.04728 2.63688 2.04299 2.63266 2.04664 2.04870 2.63143 2.63852 2.63903 2.04831 2.63186 2.83346 2.60832 2.63191 2.04314 2.04584 2.05333 2.06434 2.06596 1.59379 1.79564 2.06495 2.00682 2.05739 2.14665 1.84876 1.90326 1.90212 1.95101 1.94948 1.90750 1.82327 1.89249 1.90217 1.95738 1.96281 1.92143 1.94829 2.10559 2.22931 2.07990 2.09664 2.10636 2.02586 2.17907 2.07810 2.10062 1.99676 2.18577 2.09722 2.07422 2.11165 2.08945 2.10433 2.08934 2.08135 2.09722 2.10462 2.11377 2.07502 2.09439 2.17341 2.05794 2.05183 2.09176 2.09251 2.09891 2.11985 2.05785 2.10549 2.06042 2.07091 2.15186 2.07899 2.11058 2.09362 2.07208 2.08728 2.12383 1.86008 1.84694 1.95831 1.85814 1.97424 1.95745 1.84158 1.93476 1.93121 1.91618 1.91652 1.92210 3.13026 3.03928 0.43628 -1.65397 2.53764 -0.14293 2.99819 1.60244 -1.53096 -0.04448 3.10016 3.08265 -0.07822 -3.08268 1.12707 -1.01071 0.55744 -1.54484 2.65730 -2.97091 1.20999 -0.87105 -0.22059 2.92151 -2.95337 0.18873 -1.34189 1.77437 1.37983 -1.78710 -0.60338 1.44267 -2.66372 1.46756 -2.76959 -0.59279 -2.67210 -0.62605 1.55074 -0.08577 3.04669 3.05528 -0.09545 -0.03189 3.12780 3.13519 0.01169 -3.13241 0.02325 -0.01654 3.13912 -3.12131 0.00754 0.00048 3.12933 0.00903 -3.13112 3.13624 -0.00391 -0.00790 3.13440 -3.13686 0.00544 0.00318 -3.13913 -3.13987 0.00101 -3.13874 0.00237 -0.00019 3.14092 -0.00243 3.13724 -3.14118 -0.00152 0.00161 -3.14156 -3.13951 0.00051 -0.00135 3.14126 -3.14133 0.00128 1.00760 3.11269 -1.06857 -2.13555 -0.03046 2.07146 3.14143 -0.00035 0.00178 -3.14001 -0.00031 3.14148 3.14028 -0.00112 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00005 -0.00050 -0.00049 -0.00049 -0.00056 -0.00055 -0.00055 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 3.48607 3.34021 3.35629 3.39591 2.56997 2.57010 2.55369 2.57427 2.56939 2.71680 2.79507 2.55390 2.70876 2.20138 2.86672 2.06682 2.05904 2.05921 2.05643 2.62673 2.66031 2.62457 2.63936 2.65707 2.63375 2.04728 2.63688 2.04300 2.63265 2.04664 2.04870 2.63144 2.63852 2.63901 2.04831 2.63186 2.83348 2.60832 2.63191 2.04314 2.04584 2.05333 2.06435 2.06596 1.59378 1.79566 2.06498 2.00676 2.05737 2.14663 1.84874 1.90327 1.90212 1.95099 1.94950 1.90750 1.82325 1.89249 1.90219 1.95739 1.96281 1.92142 1.94829 2.10560 2.22930 2.07991 2.09663 2.10636 2.02586 2.17907 2.07810 2.10064 1.99679 2.18573 2.09723 2.07422 2.11165 2.08945 2.10433 2.08934 2.08135 2.09721 2.10463 2.11377 2.07501 2.09440 2.17342 2.05793 2.05183 2.09177 2.09250 2.09892 2.11985 2.05785 2.10548 2.06042 2.07091 2.15185 2.07899 2.11058 2.09361 2.07208 2.08728 2.12382 1.86009 1.84694 1.95830 1.85815 1.97424 1.95745 1.84159 1.93476 1.93123 1.91618 1.91650 1.92208 3.13021 3.03926 0.43636 -1.65388 2.53772 -0.14292 2.99815 1.60245 -1.53109 -0.04436 3.10028 3.08261 -0.07829 -3.08260 1.12714 -1.01063 0.55760 -1.54465 2.65748 -2.97100 1.20993 -0.87113 -0.22070 2.92147 -2.95321 0.18895 -1.34179 1.77445 1.37965 -1.78729 -0.60352 1.44251 -2.66388 1.46740 -2.76975 -0.59296 -2.67225 -0.62621 1.55058 -0.08589 3.04672 3.05509 -0.09549 -0.03193 3.12779 3.13516 0.01169 -3.13239 0.02326 -0.01653 3.13912 -3.12128 0.00757 0.00047 3.12932 0.00901 -3.13112 3.13624 -0.00389 -0.00789 3.13441 -3.13685 0.00545 0.00318 -3.13913 -3.13988 0.00100 -3.13875 0.00234 -0.00019 3.14090 -0.00242 3.13724 -3.14118 -0.00153 0.00162 3.14158 -3.13947 0.00049 -0.00137 3.14124 -3.14128 0.00133 1.00710 3.11219 -1.06906 -2.13611 -0.03102 2.07091 3.14143 -0.00035 0.00178 -3.13999 -0.00030 3.14148 3.14028 -0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001301 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.590813e-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 1.8448 1.7676 1.7761 1.7971 1.36 1.3601 1.3514 1.3622 1.3597 1.4377 1.4791 1.3514 1.4334 1.1649 1.517 1.0937 1.0896 1.0897 1.0882 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 1.3962 1.3965 1.0839 1.3927 1.4994 1.3803 1.3927 1.0812 1.0826 1.0866 1.0924 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 91.3172 102.8828 118.3128 114.9824 117.8798 122.9941 105.9259 109.0488 108.9833 111.7846 111.6968 109.2918 104.4659 108.4317 108.9864 112.1497 112.4606 110.0895 111.6286 120.6415 127.7299 119.1696 120.1285 120.6857 116.0732 124.8513 119.0665 120.3568 114.4059 125.2354 120.1619 118.8442 120.9889 119.7165 120.569 119.7105 119.2525 120.1616 120.5859 121.1103 118.8897 119.9999 124.5272 117.9112 117.5614 119.8492 119.8922 120.2586 121.4584 117.9059 120.6356 118.0535 118.6542 123.2922 119.1175 120.9272 119.9553 118.7213 119.5924 121.6864 106.575 105.822 112.2027 106.4637 113.1155 112.1538 105.5145 110.8533 110.6504 109.7893 109.8084 110.128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 179.3505 -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 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 24.9969 -94.7654 145.396 -8.1895 171.7838 91.813 -87.7173 -2.5486 177.6262 176.6228 -4.4816 -176.6247 64.5762 -57.9094 31.9391 -88.5127 152.252 -170.2207 69.3276 -49.9077 -12.639 167.3901 -169.2158 10.8132 -76.8847 101.6637 79.0585 -102.393 -34.5709 82.6588 -152.62 84.0847 -158.6856 -33.9644 -153.0999 -35.8702 88.851 -4.9141 174.5623 175.0545 -5.4691 -1.8269 179.21 179.633 0.6699 -179.4739 1.3324 -0.9478 179.8586 -178.8378 0.4321 0.0273 179.2972 0.5172 -179.4 179.6933 -0.2239 -0.4524 179.5881 -179.7286 0.3118 0.1819 -179.8589 -179.9012 0.0579 -179.8368 0.1359 -0.011 179.9617 -0.139 179.7508 -179.9765 -0.0868 0.0922 180.002 -179.8804 0.0294 -0.0774 179.9808 -179.9848 0.0734 57.7311 178.3439 -61.2248 -122.3582 -1.7455 118.6859 179.9909 -0.02 0.1018 -179.9091 -0.0177 179.9934 179.9246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0526714579 PCM SMD-Coulomb. 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8.064531 4.884089 1.093257 3.954247 5.068776 6.894204 6.284510 5.996577 2.346739 6.099111 4.659726 4.468820 7.596510 9.117347 1.783523 1.791788 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:.4296,-2.3038,1.8836;-.9201,-2.4133,-1.006;-3.7799,-2.8554,-1.2384;-1.9152,3.0228,-.3944;-3.8124,3.1175,.6621;-2.0402,2.3658,1.6716;1.5809,1.6388,.6404;2.3729,-.9388,.8482;1.326,-.2619,-2.8639;2.6261,-.8538,2.3029;1.9386,-2.0591,2.9162;1.1922,-1.5005,.5061;3.0876,-.0404,-.0102;2.6759,1.3033,-.0925;.5788,-1.4982,-.7412;4.1903,-.4889,-.7256;3.3841,2.1807,-.9167;4.8924,.3867,-1.5519;4.4815,1.7149,-1.6418;-2.198,-1.1997,-.6543;-1.9533,.1019,-.2242;-3.0232,.9645,.0241;-3.5295,-1.5861,-.8192;1.0416,-.8015,-1.8715;-4.3429,.5536,-.1467;-4.5977,-.7465,-.5762;-2.7099,2.3564,.4855;1.1622,3.0141,.6503;2.2139,.0853,2.6828;3.7015,-.8716,2.4772;2.5504,-2.9585,2.8507;1.6377,-1.886,3.9475;4.4823,-1.5286,-.6384;3.0822,3.2149,-1.0069;5.7464,.0346,-2.1173;5.0174,2.4059,-2.2826;-.9337,.4416,-.0831;-5.1647,1.2286,.0484;-5.6071,-1.1095,-.7225;.3214,3.057,1.3373;.8428,3.3305,-.3453;1.9678,3.6598,1.0099; 0.2171482 0.1269695 0.1048124 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= 9.42D-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 1.33731221e+00 5.74546410e-01 3.62383468e+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 0.010743879 0.005536979 0.005165241 0.001098430 0.010685886 -0.006824116 0.005533911 0.013917884 -0.005537715 -0.011206138 -0.008927401 -0.008982065 0.012969654 -0.009404936 0.002056318 -0.007994488 -0.000732997 0.015028930 0.008738087 0.003010841 0.006492678 -0.003624688 0.000922808 0.000086977 -0.003614761 -0.005245049 -0.009564718 -0.002958355 -0.000768222 0.007295757 -0.003431593 0.001963207 0.007165134 0.001888393 0.000666479 -0.001561929 -0.003351887 -0.000858779 -0.001339450 -0.006179108 0.001036423 -0.003315552 -0.006243011 -0.004043597 -0.006422715 -0.002105738 0.004463980 0.000318486 -0.000396201 -0.005871287 -0.001234461 -0.004126640 0.002077225 -0.001896146 -0.002921082 -0.003187855 -0.002729795 0.000489790 -0.000939947 0.000107302 -0.005412590 -0.003897361 0.001606091 -0.000341051 0.001660755 -0.000646161 0.000514709 -0.008978767 0.003378981 0.004335938 0.004663715 0.008433338 0.005239610 -0.002799045 0.000790914 0.005106877 0.001445072 -0.000882889 0.003866367 0.013881470 -0.005833347 0.003803009 -0.010707078 0.000719578 0.000816924 -0.002100532 -0.000895116 -0.001318803 -0.000106837 -0.000231242 -0.000508364 0.000973809 -0.000865018 0.000631839 -0.000273761 0.000893273 0.000635337 0.001078281 0.000488279 0.000837657 0.000284886 0.000484509 -0.001127048 0.000655117 -0.000663193 -0.000892589 -0.000916722 -0.000852954 0.000163064 -0.000857777 0.000103225 -0.000437365 -0.001825003 0.000532229 0.000286507 0.001261177 -0.000458543 0.002022673 0.001039052 0.000653902 0.000319222 0.000958883 -0.001846932 -0.001850376 0.000259024 0.000782913 0.015028930 0.004746983 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2113.37414068418 -2113.37414282306 -0.000002138885 -2113.37414281700 0.000000006059 -2113.37414285004 -0.000000033036 -2113.37414285100 -0.000000000963 -2113.37414285177 -0.000000000766 -2113.37414285185 -0.000000000080 -2113.37414285169 0.000000000164 -2113.37414285198 -0.000000000299 -2113.37414285 9 2.107286987310e+03 -1.116645546674e+04 3.852893942647e+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) PT250547.600S Tue Feb 7 02:22:33 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 -0.337069 -0.268966 -0.167025 -0.079441 -0.159083 -0.077664 -0.081686 0.693668 -0.379330 0.036515 -0.652241 0.298817 -0.198883 0.054778 1.048945 -0.084388 -0.361469 -0.268495 -0.337897 0.155959 -0.406355 0.150854 -0.175379 -0.793628 -0.545040 -0.098575 0.578272 -0.315747 0.202148 0.215757 0.256399 0.254215 0.167676 0.176122 0.164564 0.168600 0.249967 0.179721 0.182160 0.189294 0.187786 0.176144 -0.00000 -88.87989 -88.87652 -24.72468 -24.71960 -24.71947 -24.70894 -19.16517 -14.37443 -14.30898 -10.43926 -10.28382 -10.28016 -10.24864 -10.23092 -10.22391 -10.22168 -10.22011 -10.22008 -10.21488 -10.21372 -10.21128 -10.20383 -10.20009 -10.19657 -10.18539 -10.18392 -10.17970 -10.17548 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4.14718 4.15180 4.15664 4.16850 4.21023 4.21406 4.23697 4.24371 4.69006 4.70404 4.83842 4.85030 4.85087 4.87180 4.90049 4.94179 5.04646 5.12131 5.49750 5.80434 6.30037 6.32355 6.35008 6.37926 6.39854 6.41019 6.46055 6.48450 6.50514 6.70653 6.72838 6.75910 7.99347 8.06897 17.34786 17.40171 17.48627 17.51483 17.56429 17.59694 23.47178 23.59081 23.62411 23.66842 23.85340 23.89281 23.89697 23.94383 23.94830 23.96023 23.96833 24.00319 24.04059 24.06089 24.07693 24.09230 24.16705 24.18946 24.47993 35.59664 35.88420 49.98909 66.74656 66.77157 66.79130 66.82907 189.17397 189.26136 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 -0.311836 -0.213013 -0.182055 -0.081835 -0.157717 -0.086035 -0.080874 0.688616 -0.389755 0.019339 -0.634622 0.318585 -0.330049 0.064197 0.909536 -0.046912 -0.346697 -0.264205 -0.334447 0.176318 -0.391157 0.193212 -0.181361 -0.689977 -0.525132 -0.121509 0.504277 -0.316633 0.206032 0.216296 0.256427 0.256463 0.169773 0.177574 0.167079 0.171178 0.260926 0.183469 0.186442 0.190948 0.189346 0.179787 -0.00000 1.50101432e+00 6.34094888e-01 3.58927732e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8152 1.6117 9.1230 10.0191 -141.7434 -173.3833 -182.2098 -2.6449 14.1085 -12.1108 24.0354 -7.6044 -16.4310 -2.6449 14.1085 -12.1108 -82.5511 91.1137 141.5031 64.1759 3.0791 5.9840 7.9994 -2.4367 25.1252 -16.0544 -7160.9198 -3744.9039 -2128.2816 -132.3235 -58.8356 -21.9566 -26.6827 200.4370 -73.6916 -1989.6844 -1637.2292 -926.8795 -106.0401 -6.5197 -56.5050 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2113.3741429 4.56E-9 5.138E-6 16.1142058,-5.175948,-10.9382578,-2.6803372,-11.8804804,9.6874776 C01 [X(C19H14F4N2O1S2)] 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Gaussian 16 GINC-DEPAZ14 APULGAR Optimization flutianil CONF5 water EM64L-G16RevC.01 120 C1[X(C19H14F4N2OS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.2392,2.3551,1.8978;.9166,2.3616,-1.0767;3.7737,2.6462,-1.5056;1.66,-3.1137,-.4571;3.6164,-3.2998,.4716;1.9587,-2.4431,1.5866;-1.6798,-1.5322,.7893;-2.3177,1.0864,1.0135;-1.5609,.3156,-2.7504;-2.4765,1.0303,2.4829;-1.6861,2.203,3.032;-1.1346,1.5799,.5856;-3.1354,.2191,.2173;-2.8023,-1.1456,.1265;-.6076,1.5316,-.6997;-4.2584,.7191,-.4291;-3.6101,-1.992,-.6363;-5.0602,-.1258,-1.1944;-4.7275,-1.4751,-1.293;2.1489,1.0845,-.7942;1.8649,-.1975,-.3306;2.9016,-1.114,-.1423;3.485,1.3967,-1.053;-1.1819,.8493,-1.7868;4.2268,-.7768,-.4064;4.5209,.5031,-.8701;2.5465,-2.4821,.3583;-1.3351,-2.9279,.7904;-2.0902,.0742,2.8475;-3.5352,1.1079,2.7283;-2.2522,3.1333,2.995;-1.326,2.0245,4.0433;-4.4881,1.7739,-.3371;-3.3704,-3.0418,-.732;-5.9304,.2661,-1.7064;-5.3414,-2.1427,-1.8869;.8405,-.4801,-.117;5.0228,-1.4931,-.2572;5.536,.8095,-1.0885;-.4535,-3.0091,1.4203;-1.1009,-3.2714,-.2198;-2.1479,-3.5254,1.2119; Optimization flutianil CONF5 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/CONF5/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 1.8448 1.7676 1.7761 1.7971 1.36 1.3601 1.3514 1.3622 1.3597 1.4377 1.4791 1.3514 1.4334 1.1649 1.517 1.0937 1.0896 1.0897 1.0882 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 1.3962 1.3965 1.0839 1.3927 1.4994 1.3803 1.3927 1.0812 1.0826 1.0866 1.0924 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 91.3172 102.8828 118.3128 114.9824 117.8798 122.9941 105.9259 109.0488 108.9833 111.7846 111.6968 109.2918 104.4659 108.4317 108.9864 112.1497 112.4606 110.0895 111.6286 120.6415 127.7299 119.1696 120.1285 120.6857 116.0732 124.8513 119.0665 120.3568 114.4059 125.2354 120.1619 118.8442 120.9889 119.7165 120.569 119.7105 119.2525 120.1616 120.5859 121.1103 118.8897 119.9999 124.5272 117.9112 117.5614 119.8492 119.8922 120.2586 121.4584 117.9059 120.6356 118.0535 118.6542 123.2922 119.1175 120.9272 119.9553 118.7213 119.5924 121.6864 106.575 105.822 112.2027 106.4637 113.1155 112.1538 105.5145 110.8533 110.6504 109.7893 109.8084 110.128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 179.3505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1377 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 24.9969 -94.7654 145.396 -8.1895 171.7838 91.813 -87.7173 -2.5486 177.6262 176.6228 -4.4816 -176.6247 64.5762 -57.9094 31.9391 -88.5127 152.252 -170.2207 69.3276 -49.9077 -12.639 167.3901 -169.2158 10.8132 -76.8847 101.6637 79.0585 -102.393 -34.5709 82.6588 -152.62 84.0847 -158.6856 -33.9644 -153.0999 -35.8702 88.851 -4.9141 174.5623 175.0545 -5.4691 -1.8269 179.21 179.633 0.6699 -179.4739 1.3324 -0.9478 179.8586 -178.8378 0.4321 0.0273 179.2972 0.5172 -179.4 179.6933 -0.2239 -0.4524 179.5881 -179.7286 0.3118 0.1819 -179.8589 -179.9012 0.0579 -179.8368 0.1359 -0.011 179.9617 -0.139 179.7508 -179.9765 -0.0868 0.0922 -179.998 -179.8804 0.0294 -0.0774 179.9808 -179.9848 0.0734 57.7311 178.3439 -61.2248 -122.3582 -1.7455 118.6859 179.9909 -0.02 0.1018 -179.9091 -0.0177 179.9934 179.9246 -0.0643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00870 0.01336 0.01454 0.01530 0.01578 0.01677 0.01753 0.01776 0.01860 0.01916 0.01948 0.02091 0.02144 0.02270 0.02280 0.02410 0.02616 0.02734 0.02775 0.02872 0.02955 0.03242 0.03249 0.03960 0.04242 0.04340 0.05153 0.06899 0.07150 0.07489 0.08427 0.08446 0.08552 0.09603 0.10117 0.10467 0.10701 0.10769 0.11198 0.11362 0.11887 0.12032 0.12127 0.12183 0.12236 0.12747 0.12754 0.13600 0.15351 0.15700 0.16739 0.17548 0.18155 0.18354 0.18651 0.18695 0.18871 0.19084 0.19143 0.19332 0.19963 0.20921 0.21287 0.21864 0.22317 0.22683 0.23114 0.23524 0.23910 0.24382 0.24945 0.26246 0.27343 0.28658 0.30513 0.31105 0.31138 0.31812 0.32787 0.32861 0.33274 0.33354 0.33934 0.34509 0.34598 0.34717 0.34814 0.34893 0.35614 0.35709 0.35861 0.35984 0.36055 0.36299 0.36418 0.36631 0.37706 0.39391 0.39806 0.40845 0.41341 0.43191 0.44346 0.45612 0.46288 0.46639 0.46698 0.47345 0.49357 0.50039 0.51200 0.52630 0.66610 1.10987 1.39851 Angle between quadratic step and forces= 76.52 degrees. 1 2 0.00079090 0.00000033 0.00000025 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 3.48609 3.34024 3.35633 3.39594 2.56998 2.57013 2.55372 2.57425 2.56940 2.71682 2.79505 2.55385 2.70875 2.20138 2.86674 2.06682 2.05904 2.05920 2.05643 2.62674 2.66030 2.62458 2.63936 2.65706 2.63375 2.04728 2.63688 2.04299 2.63266 2.04664 2.04870 2.63143 2.63852 2.63903 2.04831 2.63186 2.83346 2.60832 2.63191 2.04314 2.04584 2.05333 2.06434 2.06596 1.59379 1.79564 2.06495 2.00682 2.05739 2.14665 1.84876 1.90326 1.90212 1.95101 1.94948 1.90750 1.82327 1.89249 1.90217 1.95738 1.96281 1.92143 1.94829 2.10559 2.22931 2.07990 2.09664 2.10636 2.02586 2.17907 2.07810 2.10062 1.99676 2.18577 2.09722 2.07422 2.11165 2.08945 2.10433 2.08934 2.08135 2.09722 2.10462 2.11377 2.07502 2.09439 2.17341 2.05794 2.05183 2.09176 2.09251 2.09891 2.11985 2.05785 2.10549 2.06042 2.07091 2.15186 2.07899 2.11058 2.09362 2.07208 2.08728 2.12383 1.86008 1.84694 1.95831 1.85814 1.97424 1.95745 1.84158 1.93476 1.93121 1.91618 1.91652 1.92210 3.13026 3.03928 0.43628 -1.65397 2.53764 -0.14293 2.99819 1.60244 -1.53096 -0.04448 3.10016 3.08265 -0.07822 -3.08268 1.12707 -1.01071 0.55744 -1.54484 2.65730 -2.97091 1.20999 -0.87105 -0.22059 2.92151 -2.95337 0.18873 -1.34189 1.77437 1.37983 -1.78710 -0.60338 1.44267 -2.66372 1.46756 -2.76959 -0.59279 -2.67210 -0.62605 1.55074 -0.08577 3.04669 3.05528 -0.09545 -0.03189 3.12780 3.13519 0.01169 -3.13241 0.02325 -0.01654 3.13912 -3.12131 0.00754 0.00048 3.12933 0.00903 -3.13112 3.13624 -0.00391 -0.00790 3.13440 -3.13686 0.00544 0.00318 -3.13913 -3.13987 0.00101 -3.13874 0.00237 -0.00019 3.14092 -0.00243 3.13724 -3.14118 -0.00152 0.00161 -3.14156 -3.13951 0.00051 -0.00135 3.14126 -3.14133 0.00128 1.00760 3.11269 -1.06857 -2.13555 -0.03046 2.07146 3.14143 -0.00035 0.00178 -3.14001 -0.00031 3.14148 3.14028 -0.00112 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.005710 0.000791 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.830525e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1148 744 109 109 3092.9376936114 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 -0.0533357415 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.191198 0.000000 5.269869 2.903065 0.000000 6.249812 5.560179 6.224369 0.000000 6.991279 6.460502 6.268073 2.173607 0.000000 5.286771 5.591447 6.225457 2.171567 2.173783 0.000000 4.291265 5.038403 7.243355 3.899891 5.592434 3.834576 0.000000 2.590690 4.056615 6.773776 5.968712 7.399064 5.574318 2.704466 0.000000 5.245177 3.622937 5.953070 5.233820 7.089163 6.229500 3.994711 3.915807 0.000000 2.665075 5.094766 7.588417 6.551873 7.740707 5.704230 3.173239 1.479076 5.360664 0.000000 1.844759 4.866355 7.113110 7.185930 8.059358 6.079425 4.356762 2.391725 6.083956 1.517011 0.000000 1.767580 2.753542 5.440732 5.561205 6.811520 5.172493 3.166068 1.351440 3.592941 2.387985 2.584064 0.000000 3.971689 4.762818 7.523010 5.878684 7.618071 5.908651 2.347995 1.433411 3.360956 2.495025 3.736149 2.447619 0.000000 4.686349 5.251577 7.764355 4.911812 6.779313 5.146067 1.359670 2.450210 3.457242 3.223941 4.571804 3.228107 1.407769 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5.082238 4.139198 6.613451 5.436607 5.757229 7.815709 5.391058 7.128130 8.064531 4.884089 1.093257 3.954247 5.068776 6.894204 6.284510 5.996577 2.346739 6.099111 4.659726 4.468820 7.596510 9.117347 1.783523 1.791788 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:.4296,-2.3038,1.8836;-.9201,-2.4133,-1.006;-3.7799,-2.8554,-1.2384;-1.9152,3.0228,-.3944;-3.8124,3.1175,.6621;-2.0402,2.3658,1.6716;1.5809,1.6388,.6404;2.3729,-.9388,.8482;1.326,-.2619,-2.8639;2.6261,-.8538,2.3029;1.9386,-2.0591,2.9162;1.1922,-1.5005,.5061;3.0876,-.0404,-.0102;2.6759,1.3033,-.0925;.5788,-1.4982,-.7412;4.1903,-.4889,-.7256;3.3841,2.1807,-.9167;4.8924,.3867,-1.5519;4.4815,1.7149,-1.6418;-2.198,-1.1997,-.6543;-1.9533,.1019,-.2242;-3.0232,.9645,.0241;-3.5295,-1.5861,-.8192;1.0416,-.8015,-1.8715;-4.3429,.5536,-.1467;-4.5977,-.7465,-.5762;-2.7099,2.3564,.4855;1.1622,3.0141,.6503;2.2139,.0853,2.6828;3.7015,-.8716,2.4772;2.5504,-2.9585,2.8507;1.6377,-1.886,3.9475;4.4823,-1.5286,-.6384;3.0822,3.2149,-1.0069;5.7464,.0346,-2.1173;5.0174,2.4059,-2.2826;-.9337,.4416,-.0831;-5.1647,1.2286,.0484;-5.6071,-1.1095,-.7225;.3214,3.057,1.3373;.8428,3.3305,-.3453;1.9678,3.6598,1.0099; 0.2171482 0.1269695 0.1048124 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= 9.42D-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 -2113.37414285180 -2113.37414285176 0.000000000043 -2113.37414285 2 2.107286987710e+03 -1.116645546591e+04 3.852893941409e+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= 8.32D-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 8.38D-07. 3 vectors produced by pass 7 Test12= 6.55D-14 1.00D-09 XBig12= 1.97D-13 4.11D-08. 2 vectors produced by pass 8 Test12= 6.55D-14 1.00D-09 XBig12= 3.37D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-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. 457.295 -2.766 395.266 -17.994 -13.228 380.832 472.018 1.118 439.506 -26.567 -15.288 417.837 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT164001.100S Tue Feb 7 04:17:15 2023 -88.87989 -88.87652 -24.72468 -24.71960 -24.71947 -24.70894 -19.16517 -14.37443 -14.30898 -10.43926 -10.28382 -10.28016 -10.24864 -10.23092 -10.22391 -10.22168 -10.22011 -10.22008 -10.21488 -10.21372 -10.21128 -10.20383 -10.20009 -10.19657 -10.18539 -10.18392 -10.17970 -10.17548 -7.96500 -7.96270 -5.92915 -5.92647 -5.92494 -5.92261 -5.91890 -5.91681 -1.32627 -1.24659 -1.24057 -1.23525 -1.07888 -1.00226 -0.91358 -0.89880 -0.87180 -0.84626 -0.82124 -0.80714 -0.79115 -0.76294 -0.75584 -0.74895 -0.71907 -0.70261 -0.69820 -0.65080 -0.64278 -0.64198 -0.62574 -0.60825 -0.60539 -0.60346 -0.59717 -0.57181 -0.56468 -0.56195 -0.52643 -0.52049 -0.51437 -0.49632 -0.49037 -0.48651 -0.48499 -0.47780 -0.47229 -0.47068 -0.46178 -0.45730 -0.45119 -0.44794 -0.44697 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24.16705 24.18946 24.47993 35.59664 35.88420 49.98909 66.74656 66.77157 66.79130 66.82907 189.17397 189.26136 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 -0.311836 -0.213013 -0.182055 -0.081835 -0.157717 -0.086035 -0.080874 0.688616 -0.389755 0.019339 -0.634622 0.318585 -0.330049 0.064196 0.909536 -0.046912 -0.346697 -0.264205 -0.334447 0.176318 -0.391157 0.193212 -0.181361 -0.689977 -0.525132 -0.121509 0.504277 -0.316633 0.206032 0.216296 0.256427 0.256463 0.169773 0.177574 0.167079 0.171178 0.260926 0.183469 0.186442 0.190948 0.189346 0.179787 -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 -0.311836 -0.213013 -0.182055 -0.081835 -0.157717 -0.086035 -0.080874 0.688616 -0.389755 0.441667 -0.121732 0.318585 -0.330049 0.064196 0.909536 0.122861 -0.169123 -0.097126 -0.163269 0.176318 -0.130231 0.193212 -0.181361 -0.689977 -0.341663 0.064934 0.504277 0.243448 0.00000 1.50101426e+00 6.34094908e-01 3.58927715e+00 4.57295329e+02 -2.76575743e+00 3.95266401e+02 -1.79936885e+01 -1.32275290e+01 3.80832375e+02 -9.1615 -3.6188 0.0007 0.0011 0.0012 3.5483 13.6659 22.1083 28.7339 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 12.6247 22.1018 28.5962 44.4181 53.9743 59.4875 68.6218 81.3159 95.3261 96.6767 105.9821 131.7983 141.6694 156.3131 180.9010 188.1574 200.2743 220.2675 242.9055 260.6700 273.2861 283.9567 290.8889 305.0634 329.7828 361.9179 375.1885 396.0050 407.3511 419.9175 435.5950 451.3324 494.5433 504.4869 521.3805 525.1324 548.8588 554.5132 561.9943 572.6175 576.5268 588.9723 619.2208 630.0300 641.7782 651.9685 682.7592 697.8885 726.4138 750.7496 760.8572 763.0842 775.3652 816.8887 835.1207 856.9106 868.8753 898.3386 912.0548 914.5026 962.1932 965.7665 999.8036 1003.5178 1025.5451 1032.6105 1040.0418 1052.1197 1059.3111 1066.2065 1074.7459 1100.5933 1112.0010 1139.2905 1158.6874 1173.2561 1181.7358 1187.2298 1201.9556 1223.2291 1228.4402 1234.3036 1259.0521 1285.0336 1291.9050 1304.9077 1311.3521 1329.3834 1332.8204 1344.0786 1414.9433 1427.6084 1466.6767 1470.3612 1482.6422 1486.9356 1491.0552 1491.8031 1510.2154 1519.1494 1531.3011 1618.5989 1626.7536 1631.6301 1633.3614 2216.2075 3032.1027 3050.0281 3084.9861 3103.0426 3122.3762 3154.2377 3172.5496 3177.2046 3187.2326 3189.3974 3201.8095 3206.1589 3216.2321 3222.6230 6.3761 8.0929 6.3483 9.1607 12.3723 7.3852 5.8379 8.0706 4.1975 11.6852 3.3170 8.0540 5.9598 6.0322 7.1551 2.3874 8.5414 6.9457 3.1751 10.3542 3.4741 2.2396 3.5584 13.5006 4.5528 5.8964 6.8712 9.2955 7.9444 7.3689 12.9301 3.3708 7.1878 3.6787 5.8403 7.8500 6.8355 8.8074 7.7629 5.3370 8.3863 4.5837 9.9893 4.8464 7.3488 8.9950 4.0355 9.3777 4.5937 10.5663 2.9708 1.4333 3.8449 3.3243 1.4560 8.3598 1.5428 5.1816 2.3884 1.3921 1.3980 1.3557 1.3164 2.3464 8.3142 1.8572 10.4471 2.7767 7.5022 2.2621 3.4656 5.6696 5.5291 1.7160 1.3693 1.2664 1.1086 1.3934 1.5995 3.1369 1.7136 1.8829 3.2287 2.0523 1.7110 1.4844 2.4809 7.1708 1.5859 8.2474 2.6364 3.2502 1.4085 1.1048 1.4231 1.0621 1.3501 1.2418 2.8740 2.4790 3.2214 6.7148 5.8469 6.9288 6.0558 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 0.0212 0.0154 0.0162 0.0314 0.0225 0.0643 0.0220 0.0824 0.0705 0.0868 0.1380 0.0498 0.2019 0.1985 0.1104 0.4145 0.1529 0.1064 0.1774 0.7403 0.2917 0.4550 0.5699 0.8589 0.7767 0.7656 1.4455 0.4045 1.0358 0.5516 0.9354 1.2754 1.2132 1.5956 1.4446 1.0310 1.6423 0.9368 2.2567 1.1334 1.7833 2.2527 1.1084 2.6910 1.4282 3.5089 1.0133 0.4917 1.3619 1.3070 0.5983 3.6167 0.6863 2.4638 1.1706 0.6859 0.7626 0.7450 0.7753 1.3922 5.1520 1.1668 6.6581 1.8110 4.9600 1.5151 2.3585 4.0463 4.0283 1.3123 1.0831 1.0271 0.9121 1.1571 1.3615 2.7655 1.5236 1.6902 3.0156 1.9968 1.6825 1.4893 2.5136 7.4666 1.6598 8.7784 3.1099 3.9028 1.7852 1.4073 1.8431 1.3836 1.7685 1.6283 3.8620 3.3708 4.4505 10.3648 9.1163 10.8681 9.5190 36.6155 5.6010 5.8386 5.9494 6.2842 6.3208 6.5014 6.5292 6.4712 6.5312 6.5403 6.6249 6.6090 6.6628 6.7012 1.8540 1.5248 2.6760 4.1662 0.4766 1.3982 2.5401 2.1605 4.1406 3.4055 8.1911 4.9576 6.7232 1.9375 4.3084 1.0060 14.2056 10.8012 1.7313 0.8168 1.0087 9.4209 2.2244 1.5896 4.0358 11.6301 3.8423 7.8322 1.2897 2.3447 11.3973 3.4188 5.0905 29.6640 5.5089 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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 CONF5 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 3092.9376936114 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 -0.0533357415 PCM SMD-Coulomb. 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0.2171482 0.1269695 0.1048124 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= 9.42D-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 -2113.37414285213 -2113.37414285176 0.000000000377 -2113.37414285 2 2.107286987607e+03 -1.116645546484e+04 3.852893940443e+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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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 -0.311836 -0.213013 -0.182055 -0.081835 -0.157717 -0.086035 -0.080874 0.688616 -0.389755 0.019339 -0.634622 0.318585 -0.330049 0.064196 0.909536 -0.046912 -0.346697 -0.264205 -0.334447 0.176318 -0.391157 0.193212 -0.181361 -0.689977 -0.525132 -0.121509 0.504277 -0.316633 0.206032 0.216296 0.256427 0.256463 0.169773 0.177574 0.167079 0.171178 0.260926 0.183469 0.186442 0.190948 0.189346 0.179787 -0.00000 3.8152 1.6117 9.1230 10.0191 -141.7434 -173.3833 -182.2098 -2.6449 14.1085 -12.1108 24.0354 -7.6044 -16.4310 -2.6449 14.1085 -12.1108 -82.5511 91.1137 141.5031 64.1759 3.0791 5.9840 7.9994 -2.4367 25.1252 -16.0544 -7160.9198 -3744.9039 -2128.2816 -132.3235 -58.8356 -21.9566 -26.6827 200.4370 -73.6916 -1989.6844 -1637.2292 -926.8795 -106.0402 -6.5197 -56.5050 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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) GINC-DEPAZ14 APULGAR 2023-02-07T00:00:00.000 0 Wavefunction flutianil CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.3741429 RMSD=2.961e-10 Dipole=-1.2873447,-0.5149268,3.6899355 Quadrupole=16.114205,-5.1759479,-10.938257,-2.6803362,-11.8804798,9.6874774 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.2392250872 2.3551012994 1.8977714974 0 0.9166462021 2.3616415861 -1.0767302516 0 3.7737233756 2.6461614024 -1.505615909 0 1.6600220214 -3.1136728467 -0.4571216483 0 3.6164020317 -3.2998176378 0.4715845388 0 1.9586797795 -2.4430578461 1.5865964549 0 -1.6798080426 -1.5321816068 0.7893003846 0 -2.3177023384 1.0864022521 1.0134569304 0 -1.5608699167 0.3155611167 -2.7503909201 0 -2.4764563333 1.0303280652 2.4829189497 0 -1.6860972763 2.2029852181 3.0320369377 0 -1.134585291 1.5799281843 0.5856071069 0 -3.1354430128 0.2191245319 0.2173430613 0 -2.8022785533 -1.1456308087 0.1264722714 0 -0.6076167971 1.5315842305 -0.6997303547 0 -4.2584127937 0.7191445594 -0.429087208 0 -3.6100850404 -1.9919741484 -0.6363478964 0 -5.0601506499 -0.1257950495 -1.1944271115 0 -4.727535939 -1.4750558841 -1.2929863623 0 2.1488880742 1.0844740123 -0.7941922103 0 1.8648955152 -0.1975241413 -0.3306488619 0 2.9015982754 -1.1140424648 -0.1422665713 0 3.4849552794 1.3966609014 -1.0529656246 0 -1.1819107226 0.8493216993 -1.7867866399 0 4.2268061481 -0.7768336443 -0.4064202273 0 4.5209276408 0.503096734 -0.8701103888 0 2.5465055928 -2.4820741525 0.3583378914 0 -1.3351398759 -2.9279321531 0.7903669988 0 -2.0902206713 0.074218961 2.8474552438 0 -3.5352350805 1.1079444262 2.7282518065 0 -2.252197482 3.1333462437 2.9950269757 0 -1.3259608636 2.024546765 4.0433119852 0 -4.4881232165 1.7738853028 -0.3371137112 0 -3.370438371 -3.0418347585 -0.7320183284 0 -5.9303652173 0.2660849694 -1.7064059249 0 -5.3414031362 -2.142690568 -1.8869221837 0 0.8404933107 -0.4801142847 -0.1170449477 0 5.0227947129 -1.4931458569 -0.2572316389 0 5.5360491953 0.8094915676 -1.0885057825 0 -0.453496709 -3.0091063318 1.420253156 0 -1.100850669 -3.2714000659 -0.2198230854 0 -2.147876116 -3.5254423245 1.2118559161 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:-.2392,2.3551,1.8978;.9166,2.3616,-1.0767;3.7737,2.6462,-1.5056;1.66,-3.1137,-.4571;3.6164,-3.2998,.4716;1.9587,-2.4431,1.5866;-1.6798,-1.5322,.7893;-2.3177,1.0864,1.0135;-1.5609,.3156,-2.7504;-2.4765,1.0303,2.4829;-1.6861,2.203,3.032;-1.1346,1.5799,.5856;-3.1354,.2191,.2173;-2.8023,-1.1456,.1265;-.6076,1.5316,-.6997;-4.2584,.7191,-.4291;-3.6101,-1.992,-.6363;-5.0602,-.1258,-1.1944;-4.7275,-1.4751,-1.293;2.1489,1.0845,-.7942;1.8649,-.1975,-.3306;2.9016,-1.114,-.1423;3.485,1.3967,-1.053;-1.1819,.8493,-1.7868;4.2268,-.7768,-.4064;4.5209,.5031,-.8701;2.5465,-2.4821,.3583;-1.3351,-2.9279,.7904;-2.0902,.0742,2.8475;-3.5352,1.1079,2.7283;-2.2522,3.1333,2.995;-1.326,2.0245,4.0433;-4.4881,1.7739,-.3371;-3.3704,-3.0418,-.732;-5.9304,.2661,-1.7064;-5.3414,-2.1427,-1.8869;.8405,-.4801,-.117;5.0228,-1.4931,-.2572;5.536,.8095,-1.0885;-.4535,-3.0091,1.4203;-1.1009,-3.2714,-.2198;-2.1479,-3.5254,1.2119; 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 CONF5 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 3092.9376936114 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 -0.0533357415 PCM SMD-Coulomb. 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0.2171482 0.1269695 0.1048124 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= 9.42D-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 -2113.37414285213 -2113.37414285182 0.000000000306 -2113.37414285 2 2.107286987607e+03 -1.116645546484e+04 3.852893940443e+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 4.3025 288.17 0.0213 0.000 109 110 0.50356 109 111 -0.13683 109 112 0.38881 109 113 0.15588 109 114 0.10996 -2113.21602847 2 Singlet-A 4.4339 279.63 0.0228 0.000 107 110 0.46788 107 111 0.12142 107 112 0.11323 109 110 -0.29115 109 111 -0.11726 109 112 0.33863 109 113 0.13850 3 Singlet-A 4.5124 274.76 0.0027 0.000 107 110 -0.29896 107 111 -0.12542 108 110 0.12079 109 110 -0.25527 109 111 0.42658 109 112 0.33123 109 113 0.10881 4 Singlet-A 4.5221 274.18 0.0080 0.000 107 110 0.13836 108 110 0.58436 108 111 0.33002 109 110 0.10432 5 Singlet-A 4.6090 269.01 0.1390 0.000 104 112 -0.10539 107 110 0.34641 107 111 -0.30325 108 110 -0.11572 109 110 0.20033 109 111 0.39433 109 112 -0.15599 109 113 0.10185 6 Singlet-A 4.7108 263.19 0.0345 0.000 107 111 0.38700 107 112 0.10462 109 111 0.12639 109 112 -0.21197 109 113 0.49155 7 Singlet-A 4.7584 260.56 0.0863 0.000 105 115 0.10258 107 111 -0.20251 107 112 -0.15582 108 110 0.11025 108 111 -0.21276 108 112 0.41726 108 113 0.26574 109 111 -0.12441 109 113 0.27129 8 Singlet-A 4.8126 257.62 0.1910 0.000 107 111 0.33819 107 112 0.10438 107 113 -0.13136 108 111 -0.21571 108 112 0.26000 108 113 0.15634 109 110 0.14695 109 111 0.25938 109 112 0.10208 109 113 -0.27148 9 Singlet-A 4.8430 256.01 0.0774 0.000 107 111 -0.15673 107 112 0.58816 107 113 0.17674 107 114 0.11355 109 114 -0.10808 10 Singlet-A 4.8911 253.49 0.0068 0.000 108 110 -0.33241 108 111 0.52640 108 112 0.29537 108 113 0.10007 PT68113.600S Tue Feb 7 05:06:14 2023 -88.87989 -88.87652 -24.72468 -24.71960 -24.71947 -24.70894 -19.16517 -14.37443 -14.30898 -10.43926 -10.28382 -10.28016 -10.24864 -10.23092 -10.22391 -10.22168 -10.22011 -10.22008 -10.21488 -10.21372 -10.21128 -10.20383 -10.20009 -10.19657 -10.18539 -10.18392 -10.17970 -10.17548 -7.96500 -7.96270 -5.92915 -5.92647 -5.92494 -5.92261 -5.91890 -5.91681 -1.32627 -1.24659 -1.24057 -1.23525 -1.07888 -1.00226 -0.91358 -0.89880 -0.87180 -0.84626 -0.82124 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0.15295 0.15346 0.15677 0.15809 0.16154 0.16400 0.16745 0.17248 0.17376 0.17712 0.17943 0.18030 0.18267 0.18626 0.18811 0.18924 0.18993 0.19642 0.19806 0.19930 0.20035 0.20539 0.20622 0.20967 0.21202 0.21365 0.21628 0.21754 0.21920 0.22537 0.22770 0.22856 0.23086 0.23344 0.23790 0.24144 0.24182 0.24573 0.24646 0.24829 0.24891 0.25106 0.25472 0.25784 0.25884 0.26092 0.26495 0.26630 0.26936 0.27125 0.27647 0.27746 0.27971 0.28256 0.28681 0.28862 0.29511 0.29713 0.29985 0.30231 0.30652 0.31199 0.31429 0.31737 0.32485 0.32618 0.32900 0.33047 0.33550 0.33605 0.33825 0.34432 0.34674 0.34976 0.35414 0.35554 0.35814 0.36122 0.36652 0.36714 0.37623 0.37844 0.38132 0.38406 0.38894 0.39343 0.39610 0.40004 0.41023 0.41535 0.41818 0.42218 0.42777 0.43501 0.43907 0.44122 0.44388 0.44720 0.45703 0.46659 0.46719 0.47042 0.47790 0.48092 0.49193 0.50013 0.51000 0.51501 0.51906 0.53024 0.53269 0.54040 0.54378 0.54632 0.55032 0.55595 0.56051 0.56773 0.56895 0.57527 0.57990 0.58075 0.58581 0.58827 0.59512 0.60035 0.60885 0.61531 0.62178 0.62610 0.63456 0.63593 0.64318 0.64363 0.64524 0.65077 0.65329 0.66857 0.66965 0.67474 0.68105 0.68621 0.69060 0.69476 0.69629 0.69820 0.70144 0.70998 0.71582 0.71996 0.72232 0.72779 0.73906 0.74125 0.74355 0.74785 0.74997 0.75391 0.76014 0.76421 0.76838 0.77598 0.78233 0.78824 0.79546 0.80117 0.80903 0.81266 0.81847 0.83065 0.83595 0.84547 0.84654 0.84849 0.85142 0.85874 0.86925 0.87529 0.88066 0.88388 0.89555 0.90217 0.91322 0.91847 0.92813 0.92955 0.93734 0.94120 0.94918 0.95131 0.96054 0.96426 0.96613 0.97383 0.98469 0.99063 0.99177 1.00256 1.00508 1.01021 1.01967 1.02955 1.03146 1.04167 1.04689 1.05083 1.06066 1.06824 1.07032 1.07681 1.08274 1.08874 1.09551 1.10951 1.11097 1.11658 1.12331 1.13175 1.13366 1.14893 1.16195 1.16656 1.16995 1.17582 1.18967 1.19890 1.20843 1.22622 1.23872 1.24409 1.26644 1.27802 1.29014 1.29760 1.32654 1.33567 1.34075 1.34921 1.36076 1.37585 1.38444 1.39256 1.39551 1.40215 1.41401 1.42204 1.43028 1.44471 1.45150 1.45837 1.46769 1.47705 1.47962 1.48421 1.49457 1.50130 1.50501 1.50808 1.51854 1.52686 1.53163 1.53591 1.54021 1.55254 1.55908 1.56304 1.57068 1.57335 1.58111 1.58383 1.58713 1.58903 1.59894 1.60400 1.60938 1.61857 1.61943 1.63606 1.64260 1.64872 1.65681 1.65745 1.66701 1.67032 1.68313 1.68710 1.69446 1.71434 1.72113 1.72725 1.73344 1.74254 1.74391 1.75215 1.75624 1.76595 1.76776 1.77456 1.77952 1.78864 1.79572 1.81245 1.82032 1.83508 1.84022 1.84874 1.85815 1.86761 1.87142 1.88384 1.88500 1.89091 1.90482 1.90891 1.91762 1.92197 1.93581 1.93820 1.94470 1.95006 1.95863 1.96806 1.97403 1.98077 1.98871 1.99813 2.00752 2.01670 2.03281 2.03582 2.03789 2.04816 2.05104 2.06038 2.07388 2.08306 2.08637 2.10128 2.10450 2.10768 2.11810 2.13725 2.14917 2.15556 2.16902 2.17793 2.18147 2.18836 2.19417 2.21507 2.22098 2.23181 2.24378 2.26066 2.27755 2.29481 2.30529 2.32184 2.32393 2.33161 2.34540 2.37948 2.39471 2.43007 2.44088 2.44248 2.47769 2.48313 2.49535 2.51926 2.52781 2.53557 2.55564 2.57211 2.58951 2.59705 2.60895 2.62028 2.64696 2.65251 2.66140 2.67253 2.69178 2.69303 2.70139 2.71233 2.71629 2.72143 2.73148 2.73460 2.74447 2.75635 2.75796 2.75913 2.76493 2.78904 2.80117 2.80651 2.81599 2.81876 2.83786 2.84473 2.85435 2.85616 2.86137 2.87498 2.87880 2.88915 2.89461 2.90287 2.90812 2.91849 2.93740 2.96071 2.96367 2.98300 2.99814 3.00774 3.02878 3.03888 3.06694 3.07230 3.07727 3.11559 3.12415 3.12810 3.13982 3.14946 3.16201 3.18248 3.19141 3.20085 3.21613 3.24709 3.25997 3.27616 3.32357 3.34064 3.36157 3.37833 3.39676 3.42433 3.43488 3.51260 3.52097 3.54729 3.55963 3.58807 3.59993 3.64313 3.67044 3.67961 3.70565 3.71749 3.74102 3.74482 3.76202 3.76855 3.77137 3.78159 3.78713 3.80689 3.82001 3.86248 3.87603 3.89683 3.89703 3.93330 3.93532 3.95953 3.97573 4.00311 4.02679 4.03983 4.06677 4.08479 4.09667 4.10063 4.14040 4.14718 4.15180 4.15664 4.16850 4.21023 4.21406 4.23697 4.24371 4.69006 4.70404 4.83842 4.85030 4.85087 4.87180 4.90049 4.94179 5.04646 5.12131 5.49750 5.80434 6.30037 6.32355 6.35008 6.37926 6.39854 6.41019 6.46055 6.48450 6.50514 6.70653 6.72838 6.75910 7.99347 8.06897 17.34786 17.40171 17.48627 17.51483 17.56429 17.59694 23.47178 23.59081 23.62411 23.66842 23.85340 23.89281 23.89697 23.94383 23.94830 23.96023 23.96833 24.00319 24.04059 24.06089 24.07693 24.09230 24.16705 24.18946 24.47993 35.59664 35.88420 49.98909 66.74656 66.77157 66.79130 66.82907 189.17397 189.26136 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 -0.311836 -0.213013 -0.182055 -0.081835 -0.157717 -0.086035 -0.080874 0.688616 -0.389755 0.019339 -0.634622 0.318585 -0.330049 0.064196 0.909536 -0.046912 -0.346697 -0.264205 -0.334447 0.176318 -0.391157 0.193212 -0.181361 -0.689977 -0.525132 -0.121509 0.504277 -0.316633 0.206032 0.216296 0.256427 0.256463 0.169773 0.177574 0.167079 0.171178 0.260926 0.183469 0.186442 0.190948 0.189346 0.179787 -0.00000 3.8152 1.6117 9.1230 10.0191 -141.7434 -173.3833 -182.2098 -2.6449 14.1085 -12.1108 24.0354 -7.6044 -16.4310 -2.6449 14.1085 -12.1108 -82.5511 91.1137 141.5031 64.1759 3.0791 5.9840 7.9994 -2.4367 25.1252 -16.0544 -7160.9198 -3744.9039 -2128.2816 -132.3235 -58.8356 -21.9566 -26.6827 200.4370 -73.6916 -1989.6844 -1637.2292 -926.8795 -106.0402 -6.5197 -56.5050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2023-02-07T00:00:00.000 0 Electronic spectrum flutianil CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.3741429 RMSD=2.825e-10 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.2392250872 2.3551012994 1.8977714974 0 0.9166462021 2.3616415861 -1.0767302516 0 3.7737233756 2.6461614024 -1.505615909 0 1.6600220214 -3.1136728467 -0.4571216483 0 3.6164020317 -3.2998176378 0.4715845388 0 1.9586797795 -2.4430578461 1.5865964549 0 -1.6798080426 -1.5321816068 0.7893003846 0 -2.3177023384 1.0864022521 1.0134569304 0 -1.5608699167 0.3155611167 -2.7503909201 0 -2.4764563333 1.0303280652 2.4829189497 0 -1.6860972763 2.2029852181 3.0320369377 0 -1.134585291 1.5799281843 0.5856071069 0 -3.1354430128 0.2191245319 0.2173430613 0 -2.8022785533 -1.1456308087 0.1264722714 0 -0.6076167971 1.5315842305 -0.6997303547 0 -4.2584127937 0.7191445594 -0.429087208 0 -3.6100850404 -1.9919741484 -0.6363478964 0 -5.0601506499 -0.1257950495 -1.1944271115 0 -4.727535939 -1.4750558841 -1.2929863623 0 2.1488880742 1.0844740123 -0.7941922103 0 1.8648955152 -0.1975241413 -0.3306488619 0 2.9015982754 -1.1140424648 -0.1422665713 0 3.4849552794 1.3966609014 -1.0529656246 0 -1.1819107226 0.8493216993 -1.7867866399 0 4.2268061481 -0.7768336443 -0.4064202273 0 4.5209276408 0.503096734 -0.8701103888 0 2.5465055928 -2.4820741525 0.3583378914 0 -1.3351398759 -2.9279321531 0.7903669988 0 -2.0902206713 0.074218961 2.8474552438 0 -3.5352350805 1.1079444262 2.7282518065 0 -2.252197482 3.1333462437 2.9950269757 0 -1.3259608636 2.024546765 4.0433119852 0 -4.4881232165 1.7738853028 -0.3371137112 0 -3.370438371 -3.0418347585 -0.7320183284 0 -5.9303652173 0.2660849694 -1.7064059249 0 -5.3414031362 -2.142690568 -1.8869221837 0 0.8404933107 -0.4801142847 -0.1170449477 0 5.0227947129 -1.4931458569 -0.2572316389 0 5.5360491953 0.8094915676 -1.0885057825 0 -0.453496709 -3.0091063318 1.420253156 0 -1.100850669 -3.2714000659 -0.2198230854 0 -2.147876116 -3.5254423245 1.2118559161 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 CONF5 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 3092.9376936114 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 -0.0533357415 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.191198 0.000000 5.269869 2.903065 0.000000 6.249812 5.560179 6.224369 0.000000 6.991279 6.460502 6.268073 2.173607 0.000000 5.286771 5.591447 6.225457 2.171567 2.173783 0.000000 4.291265 5.038403 7.243355 3.899891 5.592434 3.834576 0.000000 2.590690 4.056615 6.773776 5.968712 7.399064 5.574318 2.704466 0.000000 5.245177 3.622937 5.953070 5.233820 7.089163 6.229500 3.994711 3.915807 0.000000 2.665075 5.094766 7.588417 6.551873 7.740707 5.704230 3.173239 1.479076 5.360664 0.000000 1.844759 4.866355 7.113110 7.185930 8.059358 6.079425 4.356762 2.391725 6.083956 1.517011 0.000000 1.767580 2.753542 5.440732 5.561205 6.811520 5.172493 3.166068 1.351440 3.592941 2.387985 2.584064 0.000000 3.971689 4.762818 7.523010 5.878684 7.618071 5.908651 2.347995 1.433411 3.360956 2.495025 3.736149 2.447619 0.000000 4.686349 5.251577 7.764355 4.911812 6.779313 5.146067 1.359670 2.450210 3.457242 3.223941 4.571804 3.228107 1.407769 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5.082238 4.139198 6.613451 5.436607 5.757229 7.815709 5.391058 7.128130 8.064531 4.884089 1.093257 3.954247 5.068776 6.894204 6.284510 5.996577 2.346739 6.099111 4.659726 4.468820 7.596510 9.117347 1.783523 1.791788 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 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0.2171482 0.1269695 0.1048124 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 -2113.37812215389 -2113.42724876910 -0.049126615206 -2113.47651106615 -0.049262297050 -2113.47719520347 -0.000684137327 -2113.47728521821 -0.000090014738 -2113.47729712610 -0.000011907890 -2113.47729977697 -0.000002650871 -2113.47729982471 -0.000000047741 -2113.47729984461 -0.000000019898 -2113.47729984475 -0.000000000140 -2113.47729984505 -0.000000000295 -2113.47729984490 0.000000000147 -2113.47729984 12 2.106768363867e+03 -1.116660829797e+04 3.853462240325e+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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66.97695 67.01770 67.03005 67.05691 189.60708 189.81399 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 -0.533938 -0.706559 -0.536407 -0.440924 -0.570951 -0.441120 -0.570434 -0.201289 -1.294785 0.193963 -0.326936 0.550614 0.074335 0.233799 0.562850 -0.012109 -0.347549 -0.183709 -0.237117 0.756622 -0.600915 0.265159 -0.038845 0.838060 -0.143889 -0.243697 1.571913 -0.238296 0.189337 0.190839 0.194205 0.192552 0.169200 0.164451 0.159868 0.156380 0.306988 0.166680 0.173104 0.193600 0.193866 0.171087 -0.00000 3.7668 1.4465 9.1885 10.0355 -142.0550 -172.3717 -181.6235 -2.6145 14.3445 -11.8029 23.2951 -7.0217 -16.2734 -2.6145 14.3445 -11.8029 -83.9673 87.8884 141.4592 60.7836 1.7678 7.2689 6.3605 -2.3041 24.6140 -16.2196 -7171.9448 -3726.9854 -2126.0739 -132.2252 -50.0105 -23.6363 -23.8659 201.1638 -70.8575 -1977.7705 -1634.8204 -922.9703 -101.1266 -3.7545 -56.4747 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2023-02-07T00:00:00.000 0 Single Point flutianil CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.4772998 RMSD=4.608e-09 Dipole=-1.2631965,-0.4507784,3.7134717 Quadrupole=15.5467769,-4.7525391,-10.7942377,-2.6219005,-12.022275,9.4606975 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.2392250872 2.3551012994 1.8977714974 0 0.9166462021 2.3616415861 -1.0767302516 0 3.7737233756 2.6461614024 -1.505615909 0 1.6600220214 -3.1136728467 -0.4571216483 0 3.6164020317 -3.2998176378 0.4715845388 0 1.9586797795 -2.4430578461 1.5865964549 0 -1.6798080426 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2.7282518065 0 -2.252197482 3.1333462437 2.9950269757 0 -1.3259608636 2.024546765 4.0433119852 0 -4.4881232165 1.7738853028 -0.3371137112 0 -3.370438371 -3.0418347585 -0.7320183284 0 -5.9303652173 0.2660849694 -1.7064059249 0 -5.3414031362 -2.142690568 -1.8869221837 0 0.8404933107 -0.4801142847 -0.1170449477 0 5.0227947129 -1.4931458569 -0.2572316389 0 5.5360491953 0.8094915676 -1.0885057825 0 -0.453496709 -3.0091063318 1.420253156 0 -1.100850669 -3.2714000659 -0.2198230854 0 -2.147876116 -3.5254423245 1.2118559161