Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Ethiprole/ CONF4 water EM64L-G16RevC.01 7-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 100 100 606 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H9Cl2F3N4OS)] C1[X(C13H9Cl2F3N4OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 388.13150959999984 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4644,2.2851,1.3414;-.6063,-2.0175,-1.8485;4.3767,-.9668,.2027;-5.228,-.8133,1.3098;-5.4928,1.1218,.4118;-5.5499,-.6472,-.8076;4.1022,-2.4225,.5302;.6988,.1732,-.3647;1.2707,1.0076,-1.252;1.2463,-1.4647,1.2777;4.2832,2.0253,-2.5564;1.5871,-.6032,.3068;2.8316,-.2442,-.1911;-.6998,.1299,-.2392;2.5513,.7491,-1.1487;-1.3681,1.0673,.539;-1.4312,-.8632,-.8804;-3.4501,.0186,.0313;4.6866,-.1377,1.7886;-2.7438,1.0243,.6751;-2.8062,-.9312,-.7463;4.9082,1.3474,1.5944;-4.9373,-.077,.2312;3.5005,1.4579,-1.9306;3.8471,-.3541,2.4511;5.5764,-.6249,2.1911;-3.2429,1.7652,1.2837;-3.3535,-1.7165,-1.2482;1.9408,-2.1586,1.5114;.2911,-1.781,1.348;5.1769,1.7972,2.549;5.72,1.5492,.8954;4.0107,1.8508,1.2366; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5009292/Gau-25582.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5009292/" chk=/home/valentin/Almacen/Insecticides/G2/Ethiprole/gaussian/water/CONF4/opt-b #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 Ethiprole/ CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 32 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 6 8 8 8 9 10 10 10 11 12 13 14 14 15 16 17 18 18 18 19 19 19 20 21 22 22 22 16 17 7 13 19 23 23 23 9 12 14 15 12 29 30 24 13 15 16 17 24 20 21 20 21 23 22 25 26 27 28 31 32 33 1.7156 1.7175 1.5172 1.7506 1.8162 1.3379 1.3336 1.334 1.3456 1.3575 1.4049 1.3106 1.342 1.0091 1.0087 1.1516 1.3877 1.4078 1.3896 1.3901 1.4194 1.3831 1.3832 1.3873 1.3862 1.5035 1.514 1.0911 1.0914 1.081 1.0808 1.089 1.0901 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 9 9 12 8 12 12 29 8 8 10 3 3 12 8 8 16 9 9 13 1 1 14 2 2 14 20 20 21 3 3 3 22 22 25 16 16 18 17 17 18 19 19 19 31 31 32 4 4 4 5 5 6 3 3 3 8 8 8 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 19 19 12 14 14 15 29 30 30 10 13 13 12 15 15 16 17 17 13 24 24 14 20 20 14 21 21 21 23 23 22 25 26 25 26 26 18 27 27 18 28 28 31 32 33 32 33 33 5 6 18 6 18 18 106.5532 106.282 99.1244 113.7508 120.0731 126.1303 103.9446 115.7298 119.4837 114.8395 123.977 105.1492 130.8039 127.1571 128.3137 104.3628 120.5292 120.3039 119.1622 112.7906 120.7657 126.4285 119.1743 119.9996 120.8257 119.1743 119.9355 120.8901 121.3634 119.2105 119.3711 111.1477 107.9612 104.9147 112.6453 111.462 108.3462 118.9049 119.5595 121.5335 118.8492 119.6066 121.544 109.1983 111.8903 112.0123 107.5691 107.4765 108.5029 107.1549 107.0248 110.9248 107.3599 111.8934 112.2025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 11 11 24 24 15 15 22 22 -1 -2 179.3343 estimate D2E/DX2|estimate D2E/DX2 180.5438 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 7 7 19 19 7 7 7 13 13 13 12 14 9 9 14 14 9 9 12 12 8 8 29 29 30 30 8 8 10 10 3 3 12 12 8 8 17 17 8 8 16 16 1 1 14 14 2 2 14 14 21 21 23 23 20 20 23 23 20 20 20 21 21 21 3 3 3 25 25 25 26 26 26 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 9 9 12 12 12 12 14 14 14 14 15 15 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 12 15 12 15 22 25 26 22 25 26 15 15 10 13 10 13 16 17 16 17 13 24 8 13 8 13 3 15 3 15 9 24 9 24 1 20 1 20 2 21 2 21 18 27 18 27 18 28 18 28 16 27 16 27 17 28 17 28 4 5 6 4 5 6 31 32 33 31 32 33 31 32 33 30.2186 -144.3458 -79.9006 105.5351 -177.2019 -53.1893 62.1998 -66.866 57.1466 172.5358 0.425 -177.263 177.0132 -0.2338 -5.4641 177.2889 -82.3568 98.4369 100.2635 -78.9428 -0.4508 -179.1193 163.2954 -20.216 19.3792 -164.1322 -175.6475 -0.0478 7.3687 -177.0316 175.8539 -5.5682 0.3236 178.9015 0.2623 -179.5028 179.4776 -0.2875 -1.077 178.8664 179.7059 -0.3507 -179.1095 0.3821 0.6537 -179.8547 -179.4572 0.3939 0.5999 -179.549 -0.3978 -179.879 176.8863 -2.5949 -0.2224 179.9294 -177.5023 2.6496 -87.2689 32.3337 153.0865 90.07 -150.3274 -29.5746 -175.061 -56.0894 66.0068 63.631 -177.3974 -55.3012 -58.4067 60.5649 -177.3389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 630 A 606 A 984 630 2594.8364544060 33 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= 606 RedAO= T EigKep= 2.03D-06 NBF= 606 NBsUse= 601 1.00D-06 EigRej= 9.42D-07 NBFU= 601 Berny optimization. local minimum Step number 21 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00332 0.00400 0.00509 0.00840 0.01080 0.01629 0.01760 0.01942 0.02074 0.02198 0.02244 0.02261 0.02282 0.02289 0.02302 0.02364 0.02416 0.02528 0.03632 0.04042 0.04435 0.04603 0.05182 0.05557 0.05909 0.07465 0.07665 0.09008 0.09448 0.10547 0.10820 0.12868 0.14955 0.15113 0.15852 0.15990 0.16007 0.16016 0.16058 0.16240 0.19678 0.22635 0.23405 0.23520 0.24032 0.24202 0.24650 0.24901 0.24993 0.24997 0.25013 0.25181 0.25442 0.25511 0.25577 0.25905 0.27594 0.28749 0.30093 0.30588 0.31825 0.32374 0.33114 0.34016 0.34660 0.34729 0.34867 0.34954 0.35057 0.35886 0.35918 0.41397 0.42754 0.43482 0.43987 0.44537 0.45813 0.46112 0.46297 0.47836 0.47879 0.48381 0.49406 0.49764 0.55692 0.56817 0.57837 0.58059 0.59377 0.62766 0.67318 1.33384 -6.68778010e-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 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 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 3.29936 3.29903 2.92159 3.34992 3.48435 2.56714 2.55181 2.55249 2.58390 2.58569 2.67985 2.51119 2.55927 1.91555 1.91412 2.18520 2.63657 2.67628 2.64341 2.64337 2.68276 2.62302 2.62308 2.62981 2.62998 2.84952 2.87604 2.06271 2.06407 2.04284 2.04327 2.06473 2.06557 2.06335 1.84916 1.84060 1.73015 1.97841 2.09735 2.20733 1.81262 2.00353 2.04982 2.00796 2.16248 1.83995 2.27992 2.21060 2.24236 1.83003 2.10036 2.10630 2.07650 1.96368 2.10450 2.21471 2.08473 2.08630 2.11215 2.08765 2.08474 2.11079 2.12702 2.07921 2.07623 1.95163 1.85604 1.80853 1.97343 1.95687 1.90761 2.06927 2.09984 2.11407 2.07056 2.09921 2.11341 1.89615 1.95094 1.94789 1.88272 1.88509 1.89881 1.86058 1.85992 1.94701 1.87073 1.96012 1.95917 3.12468 3.15952 0.55108 -2.56653 -1.35253 1.81305 -3.02543 -0.86354 1.14668 -1.11493 1.04695 3.05718 0.01158 3.13928 3.09415 -0.00748 -0.03250 -3.13413 -1.62097 1.52942 1.50476 -1.62804 -0.01117 -3.12895 2.81007 -0.38229 0.36757 -2.82480 -3.12184 0.00033 0.06346 -3.09756 3.12875 -0.03848 0.00706 3.12302 0.00371 -3.14086 3.13666 -0.00791 -0.00072 -3.14012 -3.13364 0.01015 3.13647 -0.00043 -0.00214 -3.13903 3.14154 -0.00349 -0.00224 3.13591 0.01041 -3.13592 3.11048 -0.03584 -0.00825 3.13681 -3.10839 0.03667 -1.57207 0.51558 2.62496 1.52922 -2.66631 -0.55693 -3.05548 -0.97995 1.15110 1.13334 -3.07431 -0.94326 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0.00019 0.00019 0.00023 0.00023 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00006 0.00003 0.00011 -0.00000 -0.00003 -0.00008 -0.00010 -0.00027 -0.00026 -0.00019 -0.00017 -0.00003 0.00002 -0.00004 -0.00001 0.00007 0.00010 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00004 0.00004 0.00003 0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00006 0.00003 0.00004 0.00005 0.00005 -0.00021 -0.00021 -0.00020 -0.00022 -0.00023 -0.00021 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 3.29937 3.29904 2.92160 3.34990 3.48434 2.56715 2.55181 2.55249 2.58392 2.58568 2.67986 2.51120 2.55929 1.91555 1.91412 2.18520 2.63658 2.67628 2.64342 2.64338 2.68277 2.62303 2.62308 2.62980 2.62998 2.84951 2.87604 2.06271 2.06407 2.04284 2.04327 2.06473 2.06557 2.06336 1.84916 1.84058 1.73013 1.97840 2.09735 2.20734 1.81263 2.00354 2.04981 2.00790 2.16248 1.83996 2.27990 2.21064 2.24233 1.83003 2.10035 2.10631 2.07649 1.96368 2.10450 2.21472 2.08473 2.08629 2.11216 2.08767 2.08473 2.11079 2.12701 2.07925 2.07619 1.95162 1.85605 1.80851 1.97344 1.95689 1.90760 2.06927 2.09984 2.11407 2.07057 2.09921 2.11340 1.89615 1.95094 1.94789 1.88272 1.88510 1.89881 1.86059 1.85993 1.94699 1.87075 1.96011 1.95915 3.12466 3.15956 0.55127 -2.56634 -1.35231 1.81327 -3.02547 -0.86357 1.14664 -1.11499 1.04691 3.05712 0.01162 3.13938 3.09415 -0.00750 -0.03258 -3.13423 -1.62124 1.52916 1.50457 -1.62821 -0.01120 -3.12892 2.81003 -0.38230 0.36763 -2.82470 -3.12183 0.00034 0.06344 -3.09757 3.12876 -0.03852 0.00708 3.12297 0.00376 -3.14082 3.13669 -0.00789 -0.00077 -3.14015 -3.13367 0.01014 3.13646 -0.00042 -0.00215 -3.13902 3.14154 -0.00350 -0.00226 3.13589 0.01040 -3.13595 3.11045 -0.03590 -0.00822 3.13685 -3.10834 0.03672 -1.57228 0.51538 2.62476 1.52900 -2.66653 -0.55715 -3.05548 -0.97996 1.15109 1.13332 -3.07434 -0.94330 -1.03292 1.04261 -3.10953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000779 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.969576e-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 1 2 3 3 3 4 5 6 8 8 8 9 10 10 10 11 12 13 14 14 15 16 17 18 18 18 19 19 19 20 21 22 22 22 16 17 7 13 19 23 23 23 9 12 14 15 12 29 30 24 13 15 16 17 24 20 21 20 21 23 22 25 26 27 28 31 32 33 1.7459 1.7458 1.546 1.7727 1.8438 1.3585 1.3504 1.3507 1.3673 1.3683 1.4181 1.3289 1.3543 1.0137 1.0129 1.1564 1.3952 1.4162 1.3988 1.3988 1.4197 1.388 1.3881 1.3916 1.3917 1.5079 1.5219 1.0915 1.0923 1.081 1.0813 1.0926 1.0931 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 9 9 12 8 12 12 29 8 8 10 3 3 12 8 8 16 9 9 13 1 1 14 2 2 14 20 20 21 3 3 3 22 22 25 16 16 18 17 17 18 19 19 19 31 31 32 4 4 4 5 5 6 3 3 3 8 8 8 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 19 19 12 14 14 15 29 30 30 10 13 13 12 15 15 16 17 17 13 24 24 14 20 20 14 21 21 21 23 23 22 25 26 25 26 26 18 27 27 18 28 28 31 32 33 32 33 33 5 6 18 6 18 18 105.9492 105.4587 99.1302 113.3548 120.1691 126.4707 103.8557 114.7938 117.4463 115.0478 123.901 105.4212 130.6296 126.6582 128.4779 104.8531 120.3416 120.6818 118.9747 112.5108 120.5792 126.8938 119.4463 119.536 121.0175 119.6137 119.4468 120.9395 121.869 119.1299 118.9592 111.8204 106.343 103.621 113.0695 112.1205 109.2982 118.5604 120.3121 121.127 118.6346 120.2758 121.0893 108.6414 111.7806 111.6058 107.8719 108.0074 108.7939 106.6035 106.5655 111.5556 107.185 112.3065 112.2524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 11 24 15 22 -1 179.0312 -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 7 7 19 19 7 7 7 13 13 13 12 14 9 9 14 14 9 9 12 12 8 8 29 29 30 30 8 8 10 10 3 3 12 12 8 8 17 17 8 8 16 16 1 1 14 14 2 2 14 14 21 21 23 23 20 20 23 23 20 20 20 21 21 21 3 3 3 25 25 25 26 26 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 9 9 12 12 12 12 14 14 14 14 15 15 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 12 15 12 15 22 25 26 22 25 26 15 15 10 13 10 13 16 17 16 17 13 24 8 13 8 13 3 15 3 15 9 24 9 24 1 20 1 20 2 21 2 21 18 27 18 27 18 28 18 28 16 27 16 27 17 28 17 28 4 5 6 4 5 6 31 32 33 31 32 33 31 32 31.5743 -147.0514 -77.4944 103.8799 -173.3443 -49.4772 65.7001 -63.881 59.9861 175.1634 0.6636 179.8674 177.282 -0.4283 -1.862 -179.5724 -92.8745 87.6294 86.2165 -93.2796 -0.64 -179.2754 161.0052 -21.9036 21.0599 -161.8489 -178.8682 0.0188 3.6361 -177.477 179.2641 -2.2049 0.4047 178.9356 0.2127 -179.9581 179.7174 -0.4534 -0.0414 -179.9156 -179.5443 0.5815 179.7066 -0.0244 -0.1224 -179.8534 179.9971 -0.2 -0.1285 179.6744 0.5965 -179.6748 178.2176 -2.0536 -0.4726 179.7261 -178.0976 2.1011 -90.073 29.5408 150.399 87.6181 -152.7681 -31.9099 -175.0659 -56.1468 65.9534 64.9357 -176.1452 -54.045 -59.1804 59.7387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0436875483 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4644,2.2851,1.3414;-.6063,-2.0175,-1.8485;4.3767,-.9668,.2027;-5.228,-.8133,1.3098;-5.4928,1.1218,.4118;-5.5499,-.6472,-.8076;4.1022,-2.4225,.5302;.6988,.1732,-.3647;1.2707,1.0076,-1.252;1.2463,-1.4647,1.2777;4.2832,2.0253,-2.5564;1.5871,-.6032,.3068;2.8316,-.2441,-.1911;-.6998,.1299,-.2392;2.5513,.7491,-1.1487;-1.3681,1.0673,.539;-1.4312,-.8633,-.8804;-3.4501,.0186,.0313;4.6866,-.1377,1.7886;-2.7438,1.0243,.6751;-2.8062,-.9312,-.7463;4.9082,1.3474,1.5944;-4.9373,-.077,.2312;3.5005,1.4579,-1.9306;3.8471,-.3541,2.4511;5.5764,-.6249,2.1911;-3.2429,1.7652,1.2837;-3.3535,-1.7165,-1.2482;1.9408,-2.1586,1.5114;.2911,-1.781,1.348;5.1769,1.7972,2.549;5.72,1.5492,.8954;4.0107,1.8508,1.2366; 0.000000 5.357944 0.000000 5.942060 5.490230 0.000000 5.682653 5.725861 9.669604 0.000000 5.244259 6.232329 10.090321 2.149659 0.000000 6.251249 5.234473 9.983019 2.148195 2.149307 0.000000 6.608548 5.290827 1.517169 9.500017 10.229388 9.904734 0.000000 2.953584 2.950329 3.892128 6.237369 6.311838 6.317868 4.372817 0.000000 3.371669 3.609725 3.957509 7.218849 6.966088 7.032479 4.791587 1.345556 0.000000 4.122112 3.675776 3.347120 6.507139 7.270240 7.155792 3.103525 2.383316 3.537303 0.000000 6.148180 6.383825 4.071088 10.652193 10.256595 10.338784 5.416928 4.591486 3.436948 6.008624 0.000000 3.690724 3.384824 2.815129 6.891784 7.287849 7.223631 3.112087 1.357541 2.263811 1.342007 4.730340 0.000000 4.428270 4.208484 1.750613 8.217974 8.457315 8.413811 2.622946 2.180190 2.264704 2.482051 3.584965 1.387691 0.000000 2.682960 2.685149 5.212446 4.877892 4.937670 4.944696 5.492372 1.404927 2.383049 2.937948 5.813138 2.462895 3.551541 0.000000 4.201704 4.256117 2.846475 8.306837 8.202590 8.227719 3.909314 2.092368 1.310561 3.534306 2.570981 2.208356 1.407808 3.432262 0.000000 1.715589 3.974490 6.103556 4.362347 4.127103 4.715991 6.488624 2.426532 3.189717 3.713749 6.514318 3.402611 4.459875 1.389557 4.279152 0.000000 3.972749 1.717532 5.908955 4.383565 4.701826 4.125000 5.919390 2.424279 3.307298 3.491161 6.618710 3.253814 4.362332 1.390107 4.304876 2.397034 0.000000 3.970830 3.970734 7.890538 2.342564 2.352518 2.357116 7.952711 4.170679 4.991095 5.080432 8.398084 5.082989 6.291204 2.765828 6.159826 2.385910 2.384342 0.000000 5.709888 6.691604 1.816171 9.949167 10.349059 10.572866 2.673077 4.542647 4.714366 3.722592 4.870282 3.466852 2.715050 5.761698 3.738050 6.298597 6.713952 8.325815 0.000000 2.688670 4.493258 7.408720 3.154531 2.763372 3.586976 7.666038 3.695502 4.453043 4.741230 7.798900 4.641235 5.783104 2.411107 5.607109 1.383085 2.775794 1.387337 7.602667 0.000000 4.492959 2.689646 7.245443 3.179159 3.574084 2.759027 7.181865 3.694654 4.542625 4.561174 7.891584 4.529679 5.706603 2.412452 5.629223 2.777474 1.383196 1.386201 7.949683 2.418283 0.000000 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C13H9Cl2F3N4OS 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 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4376,2.524,.5611;.9093,-2.851,-.0945;-4.3031,-.3603,-.8983;5.4307,.4239,-1.4449;5.5628,1.3382,.5208;5.751,-.8171,.3082;-4.0433,-.9013,-2.3231;-.5732,-.2793,.3395;-1.1471,-.529,1.5552;-1.1527,.1339,-1.9555;-4.176,-1.0052,3.1507;-1.4827,-.1645,-.6763;-2.7295,-.3621,-.0821;.8345,-.1478,.2294;-2.4475,-.5857,1.2876;1.4352,1.1127,.3136;1.6425,-1.2712,.0251;3.5877,.1186,.0161;-4.5276,1.4591,-1.0969;2.8115,1.2577,.2069;3.0211,-1.1488,-.0817;-4.633,2.166,.2468;5.0801,.2653,-.1421;-3.3888,-.8183,2.3246;-3.687,1.8083,-1.6992;-5.4481,1.5427,-1.6789;3.2639,2.2371,.276;3.6359,-2.025,-.2344;-1.858,-.1051,-2.6432;-.1971,-.0385,-2.2435;-4.8522,3.2217,.0698;-5.439,1.7542,.8596;-3.6982,2.1048,.8077; 0.3836271 0.0976400 0.0928594 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= 613 612 612 612 613 MxSgAt= 33 MxSgA2= 33. 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= 606 RedAO= T EigKep= 1.04D-06 NBF= 606 NBsUse= 602 1.00D-06 EigRej= 6.30D-07 NBFU= 602 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= 615 615 615 615 615 MxSgAt= 33 MxSgA2= 33. 1 2.04385457e+00 1.02048169e+00 -2.56078537e+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 17 17 16 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006677260 0.011367147 0.007977097 0.005725978 -0.010512931 -0.009101271 0.011966794 0.012814814 -0.007692341 -0.004852129 -0.009170217 0.013977579 -0.007306697 0.014083243 0.002599703 -0.007298952 -0.006621680 -0.011856671 -0.004539183 -0.020970126 0.004746605 -0.008313276 -0.003328417 0.004092528 -0.008594029 0.012223848 -0.011177918 -0.001230116 -0.005758051 0.007546514 0.007521096 0.005030191 -0.005679055 0.002565615 -0.000856398 0.002120155 0.000356891 -0.000845813 -0.000249620 -0.003216713 -0.000501132 0.000721666 0.018213167 0.003202846 -0.006106167 -0.004691766 -0.003445266 -0.002188565 -0.004261177 0.002964322 0.002931508 0.001594314 0.000615603 -0.000774846 0.001379364 0.000952349 0.008498517 -0.003009436 0.003247269 0.003134113 -0.003233361 -0.004331009 -0.002191737 0.000280967 0.004712966 -0.000220786 0.013799829 0.001850186 -0.003469522 -0.006638226 -0.003839641 0.004218116 -0.001352585 -0.000822080 -0.000624162 0.001097763 -0.001202538 -0.001034037 -0.001361723 -0.000314090 -0.000046223 -0.001123391 0.000160795 0.000062216 0.002487860 -0.002043523 0.000424473 -0.003053294 0.000318915 -0.000568223 0.000652660 0.000462507 0.002334711 0.001592838 0.000208094 -0.001477784 -0.001836340 0.000347817 -0.000926572 0.020970126 0.006140321 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2413.51880769792 -2413.51881575934 -0.000008061420 -2413.51881572002 0.000000039328 -2413.51881588853 -0.000000168516 -2413.51881589428 -0.000000005746 -2413.51881589498 -0.000000000701 -2413.51881589527 -0.000000000293 -2413.51881589531 -0.000000000034 -2413.51881589554 -0.000000000236 -2413.51881589537 0.000000000168 -2413.51881590 10 2.406789357994e+03 -1.084403111703e+04 3.450071128234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886631425 LenY= 1886233895 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) PT147132.600S Fri Apr 7 09:06:22 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 Cl Cl S F F F O N N N N C C C C C C C C C C C C C H H H H H H H H H 0.272342 0.271622 0.720917 -0.076344 -0.118537 -0.124208 -0.582594 0.563174 -0.179266 -0.525511 -0.279613 0.535037 -0.557490 0.230447 1.412041 -0.268739 -0.295779 -0.777741 -0.461371 -0.251296 -0.330284 -0.610850 1.052183 -1.717327 0.250382 0.240439 0.203434 0.202257 0.333283 0.331797 0.183542 0.178403 0.175648 -0.00000 -101.57971 -101.57962 -88.97070 -24.73026 -24.73012 -24.72651 -19.10628 -14.42862 -14.37137 -14.34804 -14.34132 -10.44954 -10.29040 -10.27742 -10.27733 -10.26917 -10.26130 -10.24181 -10.23757 -10.22002 -10.22001 -10.21669 -10.20527 -10.16863 -9.49437 -9.49425 -8.04728 -7.25921 -7.25909 -7.24915 -7.24904 -7.24858 -7.24845 -6.01044 -6.00848 -6.00293 -1.33544 -1.24899 -1.24438 -1.09769 -1.02561 -0.95754 -0.94925 -0.93779 -0.90374 -0.88444 -0.86557 -0.82695 -0.80327 -0.78930 -0.76938 -0.74455 -0.71533 -0.69658 -0.65725 -0.65013 -0.63576 -0.61398 -0.61296 -0.60526 -0.59330 -0.58472 -0.54645 -0.54233 -0.52522 -0.49908 -0.49474 -0.49171 -0.48601 -0.48513 -0.47904 -0.47129 -0.46323 -0.45884 -0.45663 -0.45299 -0.44678 -0.43756 -0.43214 -0.41261 -0.41130 -0.40954 -0.40175 -0.39911 -0.39150 -0.38975 -0.37802 -0.37190 -0.36216 -0.35498 -0.35070 -0.34782 -0.34170 -0.33825 -0.30235 -0.29612 -0.29438 -0.27725 -0.26288 -0.24147 -0.07386 -0.06073 -0.05286 -0.02445 -0.02252 -0.00660 -0.00292 0.00513 0.00784 0.01155 0.02530 0.02602 0.03019 0.03519 0.03730 0.03935 0.04319 0.04674 0.05042 0.05434 0.05564 0.06112 0.06668 0.07127 0.07551 0.07762 0.07970 0.08281 0.08453 0.08951 0.09276 0.09413 0.09673 0.09934 0.10603 0.10942 0.11070 0.11396 0.11756 0.11998 0.12193 0.12563 0.12949 0.13195 0.13632 0.14045 0.14115 0.14515 0.14825 0.15214 0.15662 0.15906 0.16274 0.16505 0.16752 0.17020 0.17399 0.17684 0.17997 0.18038 0.18741 0.19210 0.19351 0.19477 0.19997 0.20344 0.20629 0.20694 0.20896 0.21694 0.21986 0.22173 0.22261 0.22510 0.23084 0.23446 0.23679 0.23920 0.24366 0.24610 0.24878 0.25154 0.25300 0.25358 0.25930 0.26243 0.26428 0.26800 0.27269 0.27680 0.27862 0.28315 0.28636 0.29053 0.29468 0.29612 0.30016 0.30544 0.30708 0.31159 0.31294 0.31682 0.31895 0.32149 0.33063 0.33321 0.33749 0.33978 0.34233 0.34495 0.34960 0.35418 0.35667 0.36144 0.36705 0.37017 0.37261 0.38479 0.38850 0.39213 0.39487 0.40174 0.40915 0.41039 0.41569 0.42735 0.43357 0.43963 0.44110 0.44852 0.45289 0.46152 0.46492 0.46831 0.47162 0.47334 0.48264 0.48822 0.49063 0.49980 0.50735 0.51195 0.51984 0.53707 0.54110 0.54747 0.55940 0.56957 0.57500 0.58111 0.59667 0.60542 0.61012 0.61593 0.61753 0.62100 0.62710 0.63363 0.63892 0.64837 0.65631 0.66533 0.66626 0.67166 0.67673 0.68392 0.68770 0.69479 0.69646 0.70404 0.71048 0.71573 0.72392 0.73705 0.74155 0.74530 0.75118 0.76115 0.76450 0.76857 0.77707 0.78178 0.79857 0.81420 0.82053 0.82657 0.83089 0.83956 0.84276 0.85043 0.85625 0.86190 0.86959 0.87251 0.88006 0.88936 0.89082 0.90134 0.90451 0.91066 0.91630 0.92249 0.92721 0.93334 0.93791 0.93991 0.95176 0.95203 0.96093 0.97446 0.97660 0.98062 0.98288 0.98846 0.99349 0.99756 1.00716 1.01624 1.02577 1.04036 1.04521 1.05614 1.05906 1.06568 1.07259 1.07831 1.08549 1.09395 1.12451 1.13133 1.13840 1.15735 1.16296 1.17402 1.18758 1.20330 1.21795 1.22723 1.24210 1.25500 1.25709 1.26363 1.28045 1.28431 1.29019 1.31611 1.31796 1.33449 1.34109 1.34750 1.35648 1.37538 1.38005 1.38744 1.39969 1.40956 1.41751 1.42634 1.43279 1.44333 1.44905 1.45866 1.47586 1.47889 1.48954 1.49688 1.50570 1.50729 1.53117 1.54522 1.55084 1.55707 1.56092 1.57370 1.57605 1.58788 1.59651 1.61801 1.61841 1.62582 1.62808 1.63533 1.65662 1.66217 1.66766 1.67947 1.69195 1.69991 1.71051 1.71661 1.72863 1.74296 1.74442 1.77325 1.78202 1.79049 1.80723 1.81285 1.82440 1.84513 1.85618 1.86684 1.87732 1.88138 1.89402 1.91020 1.92456 1.93233 1.94567 1.95075 1.95282 1.96343 1.97875 1.98289 1.99844 2.02714 2.03342 2.06180 2.07253 2.08057 2.09088 2.10514 2.10748 2.11085 2.11885 2.13298 2.13716 2.14823 2.16441 2.17460 2.18362 2.19654 2.20940 2.25569 2.26689 2.28219 2.29030 2.29414 2.30746 2.32277 2.33384 2.35072 2.36381 2.37274 2.44178 2.47585 2.48894 2.50728 2.51641 2.53312 2.54104 2.54728 2.56006 2.57217 2.59386 2.59933 2.60762 2.61536 2.62955 2.63835 2.65716 2.67197 2.67461 2.68961 2.69976 2.70639 2.71568 2.74225 2.74920 2.76460 2.77467 2.79054 2.79171 2.80611 2.80741 2.81863 2.82911 2.84386 2.85718 2.86373 2.87751 2.87902 2.88703 2.89756 2.91558 2.92260 2.94105 2.96916 2.97061 2.98162 2.98792 3.00420 3.01825 3.05807 3.06822 3.09021 3.10438 3.11943 3.14609 3.15316 3.16088 3.18556 3.22392 3.22796 3.29238 3.31745 3.33529 3.36545 3.39210 3.40454 3.45982 3.47865 3.53495 3.56252 3.68616 3.69522 3.70527 3.73105 3.74140 3.74501 3.75723 3.76159 3.76710 3.77560 3.81038 3.82489 3.83609 3.84739 3.89458 3.90577 3.91246 3.94454 3.97850 3.99810 4.02061 4.03083 4.05004 4.08757 4.10199 4.11353 4.16077 4.16538 4.18679 4.25349 4.58593 4.62466 4.67480 4.76364 4.81912 4.89803 4.92263 4.98631 5.06763 5.10886 5.11595 5.16016 5.39864 6.31622 6.32716 6.35674 6.37032 6.37858 6.40071 6.45871 6.72133 6.73076 8.05531 9.81602 9.84198 17.37941 17.43981 17.50550 23.44601 23.56142 23.67473 23.84576 23.84696 23.89776 23.90792 23.97066 23.99022 24.03884 24.04743 24.12072 24.49466 25.86213 25.92478 26.30820 26.34027 26.64319 26.80625 35.53131 35.57565 35.68458 35.87807 49.91501 66.74200 66.75349 66.80351 189.20697 215.81587 215.84611 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 Cl Cl S F F F O N N N N C C C C C C C C C C C C C H H H H H H H H H 0.255252 0.256626 0.647349 -0.078666 -0.120087 -0.117114 -0.603625 0.576132 -0.218566 -0.494675 -0.268805 0.338513 -0.444653 0.228132 1.461546 -0.239904 -0.141520 -1.099113 -0.400059 -0.089400 -0.296212 -0.628896 1.104396 -1.737777 0.247552 0.242585 0.206543 0.207709 0.329483 0.332253 0.186069 0.179971 0.178962 -0.00000 2.02788730e+00 2.08153766e+00 -1.64523890e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1544 5.2907 -4.1818 8.4880 -183.7591 -155.7674 -182.8770 -26.0574 6.7022 -0.1230 -9.6246 18.3671 -8.7425 -26.0574 6.7022 -0.1230 65.4799 23.0894 -71.0673 36.8768 108.3241 -32.1815 136.6598 35.9870 -7.9591 12.7601 -11477.5104 -1927.5980 -1710.9388 -568.8445 267.5093 -47.8055 15.7582 181.8358 44.0130 -2038.6629 -2556.1037 -622.9259 -24.3794 12.7935 -152.3185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2413.5188159 2.211E-9 7.898E-6 -7.4224103,1.1704531,6.2519572,8.0539553,18.1847408,9.8381298 C01 [X(C13H9Cl2F3N4O1S1)] -2.0480461 0.0041834 2.6376935 0.000005710 0.000009565 -0.000004713 -0.000004111 -0.000012715 0.000003966 0.000001486 0.000011267 -0.000009242 0.000002071 0.000001763 0.000015222 0.000005460 0.000007883 0.000000818 0.000001576 -0.000001669 0.000000130 -0.000004295 -0.000004922 0.000010666 -0.000009304 -0.000013853 0.000017252 0.000006464 0.000007398 -0.000011707 0.000006251 0.000008366 0.000010484 0.000000538 -0.000017436 -0.000009439 -0.000017378 0.000013127 -0.000003114 0.000018563 -0.000014904 0.000012068 0.000008944 -0.000004023 -0.000002156 0.000005858 -0.000016866 -0.000008893 -0.000001816 0.000007081 0.000000538 -0.000006391 -0.000011212 0.000002508 -0.000003501 0.000008827 0.000008228 -0.000002823 0.000000802 -0.000001775 0.000000127 0.000002506 -0.000000628 -0.000006244 -0.000004930 0.000007604 0.000000061 0.000001855 -0.000011744 -0.000008284 0.000007279 -0.000001249 0.000000537 -0.000006564 -0.000013557 0.000001147 0.000007231 0.000002257 0.000001170 0.000000971 -0.000002442 0.000001636 0.000010682 -0.000004857 -0.000003603 -0.000003140 0.000008084 -0.000005039 -0.000000094 0.000010259 -0.000003080 -0.000000036 0.000009766 0.000003624 0.000005911 -0.000010156 0.000003743 -0.000001673 -0.000011884 0.000000904 0.000001522 -0.000012296 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2992,1.965,1.6231;-.7446,-1.886,-2.1867;4.4496,-.9732,.3045;-5.2911,-.908,1.1844;-5.4179,1.2006,.6795;-5.5953,-.3041,-.8794;4.1854,-2.4258,.763;.7259,.0499,-.4291;1.3076,.8474,-1.3752;1.291,-1.4929,1.3242;4.3475,1.8004,-2.716;1.6294,-.6757,.2986;2.8804,-.3335,-.2157;-.683,.0463,-.2684;2.6069,.6016,-1.2436;-1.2902,.8953,.6629;-1.4859,-.8109,-1.0282;-3.4388,.0463,.0519;4.663,.0007,1.8555;-2.6679,.9027,.8323;-2.8657,-.8176,-.8765;4.7715,1.4928,1.5762;-4.9328,.0145,.2538;3.5549,1.2694,-2.0626;3.8173,-.254,2.4969;5.5799,-.4043,2.2895;-3.1253,1.5653,1.5537;-3.4764,-1.4809,-1.4732;1.994,-2.1809,1.5692;.3348,-1.825,1.3606;4.984,2.0093,2.5153;5.583,1.7169,.8791;3.8401,1.8951,1.1729; Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Ethiprole/ CONF4 water EM64L-G16RevC.01 93 C1[X(C13H9Cl2F3N4OS)] 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 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2992,1.965,1.6231;-.7446,-1.886,-2.1867;4.4496,-.9732,.3045;-5.2911,-.908,1.1844;-5.4179,1.2006,.6795;-5.5953,-.3041,-.8794;4.1854,-2.4258,.763;.7259,.0499,-.4291;1.3076,.8474,-1.3752;1.291,-1.4929,1.3242;4.3475,1.8004,-2.716;1.6294,-.6757,.2986;2.8804,-.3335,-.2157;-.683,.0463,-.2684;2.6069,.6016,-1.2436;-1.2902,.8953,.6629;-1.4859,-.8109,-1.0282;-3.4388,.0463,.0519;4.663,.0007,1.8555;-2.6679,.9027,.8323;-2.8657,-.8176,-.8765;4.7715,1.4928,1.5762;-4.9328,.0145,.2538;3.5549,1.2694,-2.0626;3.8173,-.254,2.4969;5.5799,-.4043,2.2895;-3.1253,1.5653,1.5537;-3.4764,-1.4809,-1.4732;1.994,-2.1809,1.5692;.3348,-1.825,1.3606;4.984,2.0093,2.5153;5.583,1.7169,.8791;3.8401,1.8951,1.1729; Optimization Ethiprole/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 32 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G2/Ethiprole/gaussian/water/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 6 8 8 8 9 10 10 10 11 12 13 14 14 15 16 17 18 18 18 19 19 19 20 21 22 22 22 16 17 7 13 19 23 23 23 9 12 14 15 12 29 30 24 13 15 16 17 24 20 21 20 21 23 22 25 26 27 28 31 32 33 1.7459 1.7458 1.546 1.7727 1.8438 1.3585 1.3504 1.3507 1.3673 1.3683 1.4181 1.3289 1.3543 1.0137 1.0129 1.1564 1.3952 1.4162 1.3988 1.3988 1.4197 1.388 1.3881 1.3916 1.3917 1.5079 1.5219 1.0915 1.0923 1.081 1.0813 1.0926 1.0931 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 13 9 9 12 8 12 12 29 8 8 10 3 3 12 8 8 16 9 9 13 1 1 14 2 2 14 20 20 21 3 3 3 22 22 25 16 16 18 17 17 18 19 19 19 31 31 32 4 4 4 5 5 6 3 3 3 8 8 8 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 19 19 12 14 14 15 29 30 30 10 13 13 12 15 15 16 17 17 13 24 24 14 20 20 14 21 21 21 23 23 22 25 26 25 26 26 18 27 27 18 28 28 31 32 33 32 33 33 5 6 18 6 18 18 105.9492 105.4587 99.1302 113.3548 120.1691 126.4707 103.8557 114.7938 117.4463 115.0478 123.901 105.4212 130.6296 126.6582 128.4779 104.8531 120.3416 120.6818 118.9747 112.5108 120.5792 126.8938 119.4463 119.536 121.0175 119.6137 119.4468 120.9395 121.869 119.1299 118.9592 111.8204 106.343 103.621 113.0695 112.1205 109.2982 118.5604 120.3121 121.127 118.6346 120.2758 121.0893 108.6414 111.7806 111.6058 107.8719 108.0074 108.7939 106.6035 106.5655 111.5556 107.185 112.3065 112.2524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 11 11 24 24 15 15 22 22 -1 -2 179.0312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0269 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 7 7 19 19 7 7 7 13 13 13 12 14 9 9 14 14 9 9 12 12 8 8 29 29 30 30 8 8 10 10 3 3 12 12 8 8 17 17 8 8 16 16 1 1 14 14 2 2 14 14 21 21 23 23 20 20 23 23 20 20 20 21 21 21 3 3 3 25 25 25 26 26 26 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 9 9 12 12 12 12 14 14 14 14 15 15 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 12 15 12 15 22 25 26 22 25 26 15 15 10 13 10 13 16 17 16 17 13 24 8 13 8 13 3 15 3 15 9 24 9 24 1 20 1 20 2 21 2 21 18 27 18 27 18 28 18 28 16 27 16 27 17 28 17 28 4 5 6 4 5 6 31 32 33 31 32 33 31 32 33 31.5743 -147.0514 -77.4944 103.8799 -173.3443 -49.4772 65.7001 -63.881 59.9861 175.1634 0.6636 179.8674 177.282 -0.4283 -1.862 -179.5724 -92.8745 87.6294 86.2165 -93.2796 -0.64 -179.2754 161.0052 -21.9036 21.0599 -161.8489 -178.8682 0.0188 3.6361 -177.477 179.2641 -2.2049 0.4047 178.9356 0.2127 -179.9581 179.7174 -0.4534 -0.0414 -179.9156 -179.5443 0.5815 179.7066 -0.0244 -0.1224 -179.8534 179.9971 -0.2 -0.1285 179.6744 0.5965 -179.6748 178.2176 -2.0536 -0.4726 179.7261 -178.0976 2.1011 -90.073 29.5408 150.399 87.6181 -152.7681 -31.9099 -175.0659 -56.1468 65.9534 64.9357 -176.1452 -54.045 -59.1804 59.7387 -178.1611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00219 0.00247 0.00500 0.00560 0.00697 0.00775 0.01099 0.01160 0.01500 0.01560 0.01626 0.01873 0.02029 0.02223 0.02334 0.02445 0.02515 0.02926 0.03066 0.03882 0.03925 0.04145 0.04420 0.04531 0.05131 0.06709 0.07368 0.09331 0.09683 0.10628 0.11107 0.11722 0.11932 0.12251 0.12289 0.12421 0.12739 0.14209 0.14270 0.15073 0.15612 0.15958 0.15999 0.16097 0.16510 0.16740 0.18426 0.18679 0.18910 0.19390 0.20383 0.21578 0.22104 0.22536 0.23180 0.23329 0.24284 0.25632 0.25874 0.26007 0.26411 0.29894 0.31684 0.32030 0.32920 0.33395 0.33476 0.33609 0.33859 0.34205 0.34428 0.35003 0.35530 0.36382 0.36643 0.38059 0.38375 0.39808 0.40242 0.41735 0.43137 0.45110 0.45290 0.45796 0.46088 0.47179 0.47568 0.50568 0.51014 0.52263 0.55649 1.18656 Angle between quadratic step and forces= 74.18 degrees. 1 2 0.00034541 0.00000006 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.29936 3.29903 2.92159 3.34992 3.48435 2.56714 2.55181 2.55249 2.58390 2.58569 2.67985 2.51119 2.55927 1.91555 1.91412 2.18520 2.63657 2.67628 2.64341 2.64337 2.68276 2.62302 2.62308 2.62981 2.62998 2.84952 2.87604 2.06271 2.06407 2.04284 2.04327 2.06473 2.06557 2.06335 1.84916 1.84060 1.73015 1.97841 2.09735 2.20733 1.81262 2.00353 2.04982 2.00796 2.16248 1.83995 2.27992 2.21060 2.24236 1.83003 2.10036 2.10630 2.07650 1.96368 2.10450 2.21471 2.08473 2.08630 2.11215 2.08765 2.08474 2.11079 2.12702 2.07921 2.07623 1.95163 1.85604 1.80853 1.97343 1.95687 1.90761 2.06927 2.09984 2.11407 2.07056 2.09921 2.11341 1.89615 1.95094 1.94789 1.88272 1.88509 1.89881 1.86058 1.85992 1.94701 1.87073 1.96012 1.95917 3.12468 3.15952 0.55108 -2.56653 -1.35253 1.81305 -3.02543 -0.86354 1.14668 -1.11493 1.04695 3.05718 0.01158 3.13928 3.09415 -0.00748 -0.03250 -3.13413 -1.62097 1.52942 1.50476 -1.62804 -0.01117 -3.12895 2.81007 -0.38229 0.36757 -2.82480 -3.12184 0.00033 0.06346 -3.09756 3.12875 -0.03848 0.00706 3.12302 0.00371 -3.14086 3.13666 -0.00791 -0.00072 -3.14012 -3.13364 0.01015 3.13647 -0.00043 -0.00214 -3.13903 3.14154 -0.00349 -0.00224 3.13591 0.01041 -3.13592 3.11048 -0.03584 -0.00825 3.13681 -3.10839 0.03667 -1.57207 0.51558 2.62496 1.52922 -2.66631 -0.55693 -3.05548 -0.97995 1.15110 1.13334 -3.07431 -0.94326 -1.03289 1.04264 -3.10950 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00006 -0.00002 0.00003 -0.00002 0.00001 0.00006 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00003 0.00001 0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00000 0.00002 -0.00002 -0.00011 0.00001 0.00003 -0.00004 0.00007 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00006 -0.00006 -0.00004 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00029 0.00034 0.00030 0.00036 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 0.00002 0.00037 0.00002 -0.00001 -0.00035 -0.00038 -0.00034 -0.00027 0.00006 0.00013 -0.00003 0.00005 -0.00016 -0.00012 0.00003 0.00007 0.00003 -0.00002 -0.00000 -0.00005 -0.00001 -0.00011 0.00003 -0.00006 0.00009 0.00011 0.00002 0.00004 -0.00012 -0.00010 -0.00005 -0.00003 0.00001 0.00004 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00006 -0.00004 -0.00007 0.00003 0.00006 0.00004 0.00007 -0.00029 -0.00029 -0.00026 -0.00030 -0.00030 -0.00028 -0.00016 -0.00016 -0.00017 -0.00019 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 0.00002 0.00001 0.00002 -0.00006 -0.00002 0.00003 -0.00002 0.00001 0.00006 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00003 0.00001 0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00000 0.00002 -0.00002 -0.00011 0.00001 0.00003 -0.00004 0.00007 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00006 -0.00006 -0.00004 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00029 0.00034 0.00030 0.00036 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 0.00002 0.00037 0.00002 -0.00001 -0.00035 -0.00038 -0.00034 -0.00027 0.00006 0.00013 -0.00003 0.00005 -0.00016 -0.00012 0.00003 0.00007 0.00003 -0.00002 -0.00000 -0.00005 -0.00001 -0.00011 0.00003 -0.00006 0.00009 0.00011 0.00002 0.00004 -0.00012 -0.00010 -0.00005 -0.00003 0.00001 0.00004 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00006 -0.00004 -0.00007 0.00003 0.00006 0.00004 0.00007 -0.00029 -0.00029 -0.00026 -0.00030 -0.00030 -0.00028 -0.00016 -0.00016 -0.00017 -0.00019 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 3.29938 3.29905 2.92161 3.34986 3.48433 2.56717 2.55180 2.55249 2.58396 2.58566 2.67986 2.51120 2.55929 1.91555 1.91413 2.18520 2.63660 2.67629 2.64343 2.64340 2.68278 2.62304 2.62308 2.62980 2.62999 2.84952 2.87604 2.06271 2.06408 2.04284 2.04327 2.06473 2.06557 2.06336 1.84917 1.84059 1.73014 1.97840 2.09738 2.20732 1.81262 2.00355 2.04981 2.00786 2.16249 1.83997 2.27988 2.21068 2.24231 1.83001 2.10036 2.10631 2.07649 1.96370 2.10448 2.21472 2.08473 2.08629 2.11216 2.08767 2.08473 2.11079 2.12701 2.07927 2.07617 1.95159 1.85608 1.80851 1.97344 1.95689 1.90760 2.06927 2.09984 2.11407 2.07058 2.09920 2.11340 1.89615 1.95093 1.94789 1.88272 1.88509 1.89881 1.86060 1.85992 1.94699 1.87076 1.96012 1.95915 3.12466 3.15955 0.55136 -2.56619 -1.35223 1.81340 -3.02553 -0.86363 1.14659 -1.11503 1.04687 3.05709 0.01161 3.13965 3.09418 -0.00748 -0.03285 -3.13451 -1.62131 1.52916 1.50482 -1.62790 -0.01121 -3.12889 2.80991 -0.38241 0.36759 -2.82473 -3.12181 0.00031 0.06346 -3.09760 3.12874 -0.03859 0.00710 3.12295 0.00380 -3.14075 3.13668 -0.00788 -0.00085 -3.14022 -3.13369 0.01012 3.13648 -0.00038 -0.00215 -3.13901 3.14156 -0.00350 -0.00225 3.13587 0.01038 -3.13598 3.11045 -0.03592 -0.00821 3.13688 -3.10835 0.03674 -1.57236 0.51530 2.62469 1.52892 -2.66660 -0.55721 -3.05564 -0.98011 1.15093 1.13315 -3.07451 -0.94347 -1.03309 1.04244 -3.10970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001361 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.020442e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 6 8 8 8 9 10 10 10 11 12 13 14 14 15 16 17 18 18 18 19 19 19 20 21 22 22 22 16 17 7 13 19 23 23 23 9 12 14 15 12 29 30 24 13 15 16 17 24 20 21 20 21 23 22 25 26 27 28 31 32 33 1.7459 1.7458 1.546 1.7727 1.8438 1.3585 1.3504 1.3507 1.3673 1.3683 1.4181 1.3289 1.3543 1.0137 1.0129 1.1564 1.3952 1.4162 1.3988 1.3988 1.4197 1.388 1.3881 1.3916 1.3917 1.5079 1.5219 1.0915 1.0923 1.081 1.0813 1.0926 1.0931 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 9 9 12 8 12 12 29 8 8 10 3 3 12 8 8 16 9 9 13 1 1 14 2 2 14 20 20 21 3 3 3 22 22 25 16 16 18 17 17 18 19 19 19 31 31 32 4 4 4 5 5 6 3 3 3 8 8 8 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 19 19 12 14 14 15 29 30 30 10 13 13 12 15 15 16 17 17 13 24 24 14 20 20 14 21 21 21 23 23 22 25 26 25 26 26 18 27 27 18 28 28 31 32 33 32 33 33 5 6 18 6 18 18 105.9492 105.4587 99.1302 113.3548 120.1691 126.4707 103.8557 114.7938 117.4463 115.0478 123.901 105.4212 130.6296 126.6582 128.4779 104.8531 120.3416 120.6818 118.9747 112.5108 120.5792 126.8938 119.4463 119.536 121.0175 119.6137 119.4468 120.9395 121.869 119.1299 118.9592 111.8204 106.343 103.621 113.0695 112.1205 109.2982 118.5604 120.3121 121.127 118.6346 120.2758 121.0893 108.6414 111.7806 111.6058 107.8719 108.0074 108.7939 106.6035 106.5655 111.5556 107.185 112.3065 112.2524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 11 24 15 22 -1 179.0312 -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 7 7 19 19 7 7 7 13 13 13 12 14 9 9 14 14 9 9 12 12 8 8 29 29 30 30 8 8 10 10 3 3 12 12 8 8 17 17 8 8 16 16 1 1 14 14 2 2 14 14 21 21 23 23 20 20 23 23 20 20 20 21 21 21 3 3 3 25 25 25 26 26 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 9 9 12 12 12 12 14 14 14 14 15 15 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 12 15 12 15 22 25 26 22 25 26 15 15 10 13 10 13 16 17 16 17 13 24 8 13 8 13 3 15 3 15 9 24 9 24 1 20 1 20 2 21 2 21 18 27 18 27 18 28 18 28 16 27 16 27 17 28 17 28 4 5 6 4 5 6 31 32 33 31 32 33 31 32 31.5743 -147.0514 -77.4944 103.8799 -173.3443 -49.4772 65.7001 -63.881 59.9861 175.1634 0.6636 179.8674 177.282 -0.4283 -1.862 -179.5724 -92.8745 87.6294 86.2165 -93.2796 -0.64 -179.2754 161.0052 -21.9036 21.0599 -161.8489 -178.8682 0.0188 3.6361 -177.477 179.2641 -2.2049 0.4047 178.9356 0.2127 -179.9581 179.7174 -0.4534 -0.0414 -179.9156 -179.5443 0.5815 179.7066 -0.0244 -0.1224 -179.8534 179.9971 -0.2 -0.1285 179.6744 0.5965 -179.6748 178.2176 -2.0536 -0.4726 179.7261 -178.0976 2.1011 -90.073 29.5408 150.399 87.6181 -152.7681 -31.9099 -175.0659 -56.1468 65.9534 64.9357 -176.1452 -54.045 -59.1804 59.7387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 630 A 606 A 606 984 630 100 100 2573.6818288289 33 33 33 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 -0.0434914240 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.435396 0.000000 5.737874 5.832617 0.000000 5.776322 5.743846 9.780651 0.000000 5.260733 6.291437 10.111072 2.171930 0.000000 6.281709 5.266997 10.136585 2.171678 2.173872 0.000000 6.334839 5.770333 1.546039 9.606516 10.265473 10.142027 0.000000 2.988272 2.999956 3.930755 6.302839 6.348169 6.347147 4.417910 0.000000 3.580608 3.513095 4.001076 7.292202 7.041191 7.015840 4.854676 1.367340 0.000000 3.817718 4.077393 3.359559 6.609595 7.258106 7.327414 3.092306 2.402813 3.572722 0.000000 6.359804 6.308651 4.102039 10.744834 10.356227 10.327705 5.476402 4.627106 3.456421 6.042437 0.000000 3.528043 3.643812 2.835911 6.980838 7.302700 7.329524 3.132346 1.368287 2.285865 1.354309 4.754691 0.000000 4.332875 4.408597 1.772701 8.310463 8.486197 8.501681 2.653091 2.198659 2.283119 2.498316 3.599631 1.395210 0.000000 2.721459 2.723567 5.264219 4.924990 4.964815 4.962508 5.556660 1.418118 2.414463 2.966883 5.862955 2.487981 3.583984 0.000000 4.303710 4.279052 2.876169 8.399544 8.273656 8.260076 3.960241 2.122680 1.328866 3.565374 2.575831 2.228303 1.416225 3.476062 0.000000 1.745944 4.019198 6.046983 4.419420 4.138941 4.727674 6.404860 2.443757 3.302239 3.578264 6.634751 3.335426 4.435739 1.398832 4.348354 0.000000 4.017837 1.745774 6.085485 4.402792 4.735250 4.143212 6.162775 2.447886 3.267112 3.702768 6.610287 3.388752 4.466816 1.398809 4.335016 2.410215 0.000000 4.000832 4.000541 7.958040 2.371584 2.375495 2.375033 8.046409 4.192393 5.020610 5.134119 8.447732 5.125276 6.336208 2.774280 6.207780 2.389621 2.390647 0.000000 5.341908 7.010107 1.843838 10.018028 10.219918 10.620998 2.703630 4.552176 4.734309 3.725990 4.923206 3.476269 2.753091 5.752672 3.767410 6.137087 6.839853 8.300232 0.000000 2.713735 4.537697 7.379478 3.206899 2.770295 3.599461 7.619109 3.719706 4.547586 4.653381 7.912758 4.608985 5.780096 2.425788 5.676517 1.388044 2.791931 1.391633 7.456702 0.000000 4.536250 2.712398 7.411645 3.184068 3.606689 2.777547 7.415601 3.721867 4.520737 4.751563 7.890952 4.648259 5.804124 2.424861 5.665465 2.790313 1.388075 1.391725 8.050731 2.432836 0.000000 5.092898 7.483590 2.793231 10.352531 10.232960 10.804190 4.044823 4.740260 4.596366 4.592562 4.324123 4.025921 3.181640 5.936955 3.664876 6.159242 7.158605 8.474966 1.521934 7.499769 8.347497 0.000000 5.210512 5.206613 9.434391 1.358470 1.350362 1.350718 9.452762 5.699859 6.503037 6.492607 9.906173 6.598503 7.834964 4.281794 7.709276 3.769797 3.769017 1.507901 9.728547 2.500683 2.498575 9.904948 0.000000 5.377923 5.334567 3.381269 9.671376 9.382622 9.359580 4.694298 3.486903 2.387629 4.921950 1.156361 3.614713 2.536753 4.761847 1.419655 5.571620 5.550398 7.407975 4.264915 6.872938 6.854598 3.843336 8.887082 0.000000 4.757390 6.738726 2.392455 9.225696 9.524000 9.999921 2.803322 4.267312 4.743952 3.048237 5.628185 3.130064 2.870954 5.290528 4.023477 5.547183 6.392191 7.662786 1.091537 6.794558 7.507262 2.193090 9.036976 4.814424 0.000000 6.373505 7.888672 2.354004 10.938672 11.230265 11.616249 2.891598 5.581919 5.766251 4.528907 5.606672 4.432153 3.683543 6.780131 4.725816 7.178703 7.816521 9.303031 1.092260 8.476889 9.028942 2.182029 10.716153 5.083570 1.781157 0.000000 2.855091 5.618719 8.086070 3.308219 2.480493 3.938911 8.366614 4.589086 5.361383 5.376747 8.609791 5.404128 6.542504 3.404675 6.450679 2.147073 3.872955 2.158844 7.949667 1.081025 3.413407 7.897235 2.713217 7.601954 7.238731 8.955554 0.000000 5.617500 2.852394 8.138836 3.268656 3.948934 2.495450 8.037202 4.592778 5.321440 5.527631 8.574685 5.464155 6.580802 3.403982 6.433997 3.871565 2.146907 2.158723 8.917741 3.413354 1.081251 9.282850 2.709183 7.573034 8.394360 9.865814 4.308677 0.000000 4.738123 4.657678 3.014700 7.405486 8.195224 8.192400 2.347789 3.252321 4.279226 1.013664 6.305010 2.003261 2.717489 3.937459 4.003744 4.590290 4.553379 6.064459 3.459019 5.637788 5.608586 4.605534 7.384446 5.247016 2.810304 4.066183 6.343615 6.298565 0.000000 3.851627 3.708452 4.332739 5.702947 6.535452 6.519018 3.942657 2.621317 3.946290 1.012906 6.772305 2.030934 3.345047 2.681704 4.222871 3.244712 3.170197 4.410776 4.723452 4.090976 4.032722 5.544257 5.688298 5.626948 3.985786 5.512883 4.848125 4.761822 1.709646 0.000000 5.358155 8.372539 3.750845 10.763830 10.593498 11.348874 4.835192 5.535292 5.477406 5.227036 5.274058 4.834941 4.168010 6.611910 4.664912 6.636115 7.897420 8.992448 2.138488 7.912505 9.006252 1.092608 10.365116 4.852513 2.546439 2.496391 8.178176 9.983418 5.233852 6.135965 0.000000 5.934281 7.900592 2.975167 11.190660 11.014804 11.494868 4.373734 5.299204 4.910935 5.377933 3.802422 4.657585 3.564699 6.585691 3.821923 6.925559 7.745795 9.212379 2.178435 8.291105 8.993676 1.093052 10.671048 3.600991 3.101602 2.547353 8.735754 9.891079 5.343288 6.349872 1.766798 0.000000 4.164273 6.826669 3.058280 9.551788 9.297048 9.903276 4.354075 3.958402 3.742197 4.242529 3.923039 3.501551 2.795693 5.094508 3.005539 5.251636 6.366576 7.593167 2.175379 6.591981 7.518362 1.091879 9.019110 3.307748 2.524360 3.092138 6.983591 8.481210 4.492125 5.114832 1.767371 1.776501 0.000000 C13H9Cl2F3N4OS 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 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4376,2.524,.5611;.9093,-2.851,-.0945;-4.3031,-.3603,-.8983;5.4307,.4239,-1.4449;5.5628,1.3382,.5208;5.751,-.8171,.3082;-4.0433,-.9013,-2.3231;-.5732,-.2793,.3395;-1.1471,-.529,1.5552;-1.1527,.1339,-1.9555;-4.176,-1.0052,3.1507;-1.4827,-.1645,-.6763;-2.7295,-.3621,-.0821;.8345,-.1478,.2294;-2.4475,-.5857,1.2876;1.4352,1.1127,.3136;1.6425,-1.2712,.0251;3.5877,.1186,.0161;-4.5276,1.4591,-1.0969;2.8115,1.2577,.2069;3.0211,-1.1488,-.0817;-4.633,2.166,.2468;5.0801,.2653,-.1421;-3.3888,-.8183,2.3246;-3.687,1.8083,-1.6992;-5.4481,1.5427,-1.6789;3.2639,2.2371,.276;3.6359,-2.025,-.2344;-1.858,-.1051,-2.6432;-.1971,-.0385,-2.2435;-4.8522,3.2217,.0698;-5.439,1.7542,.8596;-3.6982,2.1048,.8077; 0.3836271 0.0976400 0.0928594 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= 606 RedAO= T EigKep= 1.04D-06 NBF= 606 NBsUse= 602 1.00D-06 EigRej= 6.30D-07 NBFU= 602 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= 615 615 615 615 615 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2413.51881589533 -2413.51881589552 -0.000000000184 -2413.51881590 2 2.406789357549e+03 -1.084403111528e+04 3.450071126932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886631425 LenY= 1886233895 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10227 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 760000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.02D-14 1.00D-09 XBig12= 2.88D+02 7.44D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.02D-14 1.00D-09 XBig12= 6.85D+01 2.04D+00. 99 vectors produced by pass 2 Test12= 5.02D-14 1.00D-09 XBig12= 2.59D+00 1.90D-01. 99 vectors produced by pass 3 Test12= 5.02D-14 1.00D-09 XBig12= 1.61D-02 1.23D-02. 99 vectors produced by pass 4 Test12= 5.02D-14 1.00D-09 XBig12= 6.90D-05 6.03D-04. 97 vectors produced by pass 5 Test12= 5.02D-14 1.00D-09 XBig12= 1.76D-07 3.89D-05. 65 vectors produced by pass 6 Test12= 5.02D-14 1.00D-09 XBig12= 3.34D-10 1.47D-06. 3 vectors produced by pass 7 Test12= 5.02D-14 1.00D-09 XBig12= 5.29D-13 6.13D-08. 3 vectors produced by pass 8 Test12= 5.02D-14 1.00D-09 XBig12= 1.00D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 663 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.701 -0.252 311.802 -22.355 2.637 285.885 399.939 3.155 345.886 -27.092 2.987 317.524 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77366.800S Fri Apr 7 11:48:01 2023 -101.57971 -101.57962 -88.97070 -24.73026 -24.73012 -24.72651 -19.10628 -14.42862 -14.37137 -14.34804 -14.34132 -10.44954 -10.29040 -10.27742 -10.27733 -10.26917 -10.26130 -10.24181 -10.23757 -10.22002 -10.22001 -10.21669 -10.20527 -10.16863 -9.49437 -9.49425 -8.04728 -7.25921 -7.25909 -7.24915 -7.24904 -7.24858 -7.24845 -6.01044 -6.00848 -6.00293 -1.33544 -1.24899 -1.24438 -1.09769 -1.02561 -0.95754 -0.94925 -0.93779 -0.90374 -0.88444 -0.86557 -0.82695 -0.80327 -0.78930 -0.76938 -0.74455 -0.71533 -0.69658 -0.65725 -0.65013 -0.63576 -0.61398 -0.61296 -0.60526 -0.59330 -0.58472 -0.54645 -0.54233 -0.52522 -0.49908 -0.49474 -0.49171 -0.48601 -0.48513 -0.47904 -0.47129 -0.46323 -0.45884 -0.45663 -0.45299 -0.44678 -0.43756 -0.43214 -0.41261 -0.41130 -0.40954 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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 Cl Cl S F F F O N N N N C C C C C C C C C C C C C H H H H H H H H H 0.255252 0.256626 0.647349 -0.078666 -0.120087 -0.117114 -0.603625 0.576132 -0.218566 -0.494675 -0.268805 0.338513 -0.444653 0.228132 1.461546 -0.239904 -0.141520 -1.099113 -0.400059 -0.089400 -0.296212 -0.628896 1.104396 -1.737777 0.247552 0.242585 0.206543 0.207709 0.329483 0.332253 0.186069 0.179971 0.178962 -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 Cl Cl S F F F O N N N N C C C C C C C C C C C C C 0.255252 0.256626 0.647349 -0.078666 -0.120087 -0.117114 -0.603625 0.576132 -0.218566 0.167061 -0.268805 0.338513 -0.444653 0.228132 1.461546 -0.239904 -0.141520 -1.099113 0.090078 0.117143 -0.088503 -0.083895 1.104396 -1.737777 -0.00000 2.02788727e+00 2.08153771e+00 -1.64523883e+00 3.80700611e+02 -2.51918175e-01 3.11801744e+02 -2.23550376e+01 2.63650103e+00 2.85885019e+02 -9.6180 -6.9384 0.0011 0.0017 0.0020 6.6269 18.6046 22.7897 29.3351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6666 19.9068 27.5816 29.7996 48.5237 72.2828 93.6590 101.1792 105.8665 109.1612 133.2202 138.4380 169.3175 184.4712 190.8315 197.7576 212.9797 227.7910 260.0764 295.7424 309.8713 318.8596 341.9064 350.2466 365.1725 382.8364 395.6194 413.6802 432.6234 456.6140 481.0628 504.6219 508.8297 511.2902 525.0222 527.6142 553.3533 606.3256 624.1481 643.5631 647.0029 676.7717 687.6269 704.3143 729.0346 766.8187 799.3610 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H9Cl2F3N4OS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2992,1.965,1.6231;-.7446,-1.886,-2.1867;4.4496,-.9732,.3045;-5.2911,-.908,1.1844;-5.4179,1.2006,.6795;-5.5953,-.3041,-.8794;4.1854,-2.4258,.763;.7259,.0499,-.4291;1.3076,.8474,-1.3752;1.291,-1.4929,1.3242;4.3475,1.8004,-2.716;1.6294,-.6757,.2986;2.8804,-.3335,-.2157;-.683,.0463,-.2684;2.6069,.6016,-1.2436;-1.2902,.8953,.6629;-1.4859,-.8109,-1.0282;-3.4388,.0463,.0519;4.663,.0007,1.8555;-2.6679,.9027,.8323;-2.8657,-.8176,-.8765;4.7715,1.4928,1.5762;-4.9328,.0145,.2538;3.5549,1.2694,-2.0626;3.8173,-.254,2.4969;5.5799,-.4043,2.2895;-3.1253,1.5653,1.5537;-3.4764,-1.4809,-1.4732;1.994,-2.1809,1.5692;.3348,-1.825,1.3606;4.984,2.0093,2.5153;5.583,1.7169,.8791;3.8401,1.8951,1.1729; oldchk=/home/valentin/Almacen/Insecticides/G2/Ethiprole/gaussian/water/CONF4/op #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 Ethiprole/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 32 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 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 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 630 A 606 A 606 984 630 100 100 2573.6818288289 33 33 33 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 -0.0434914240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.435396 0.000000 5.737874 5.832617 0.000000 5.776322 5.743846 9.780651 0.000000 5.260733 6.291437 10.111072 2.171930 0.000000 6.281709 5.266997 10.136585 2.171678 2.173872 0.000000 6.334839 5.770333 1.546039 9.606516 10.265473 10.142027 0.000000 2.988272 2.999956 3.930755 6.302839 6.348169 6.347147 4.417910 0.000000 3.580608 3.513095 4.001076 7.292202 7.041191 7.015840 4.854676 1.367340 0.000000 3.817718 4.077393 3.359559 6.609595 7.258106 7.327414 3.092306 2.402813 3.572722 0.000000 6.359804 6.308651 4.102039 10.744834 10.356227 10.327705 5.476402 4.627106 3.456421 6.042437 0.000000 3.528043 3.643812 2.835911 6.980838 7.302700 7.329524 3.132346 1.368287 2.285865 1.354309 4.754691 0.000000 4.332875 4.408597 1.772701 8.310463 8.486197 8.501681 2.653091 2.198659 2.283119 2.498316 3.599631 1.395210 0.000000 2.721459 2.723567 5.264219 4.924990 4.964815 4.962508 5.556660 1.418118 2.414463 2.966883 5.862955 2.487981 3.583984 0.000000 4.303710 4.279052 2.876169 8.399544 8.273656 8.260076 3.960241 2.122680 1.328866 3.565374 2.575831 2.228303 1.416225 3.476062 0.000000 1.745944 4.019198 6.046983 4.419420 4.138941 4.727674 6.404860 2.443757 3.302239 3.578264 6.634751 3.335426 4.435739 1.398832 4.348354 0.000000 4.017837 1.745774 6.085485 4.402792 4.735250 4.143212 6.162775 2.447886 3.267112 3.702768 6.610287 3.388752 4.466816 1.398809 4.335016 2.410215 0.000000 4.000832 4.000541 7.958040 2.371584 2.375495 2.375033 8.046409 4.192393 5.020610 5.134119 8.447732 5.125276 6.336208 2.774280 6.207780 2.389621 2.390647 0.000000 5.341908 7.010107 1.843838 10.018028 10.219918 10.620998 2.703630 4.552176 4.734309 3.725990 4.923206 3.476269 2.753091 5.752672 3.767410 6.137087 6.839853 8.300232 0.000000 2.713735 4.537697 7.379478 3.206899 2.770295 3.599461 7.619109 3.719706 4.547586 4.653381 7.912758 4.608985 5.780096 2.425788 5.676517 1.388044 2.791931 1.391633 7.456702 0.000000 4.536250 2.712398 7.411645 3.184068 3.606689 2.777547 7.415601 3.721867 4.520737 4.751563 7.890952 4.648259 5.804124 2.424861 5.665465 2.790313 1.388075 1.391725 8.050731 2.432836 0.000000 5.092898 7.483590 2.793231 10.352531 10.232960 10.804190 4.044823 4.740260 4.596366 4.592562 4.324123 4.025921 3.181640 5.936955 3.664876 6.159242 7.158605 8.474966 1.521934 7.499769 8.347497 0.000000 5.210512 5.206613 9.434391 1.358470 1.350362 1.350718 9.452762 5.699859 6.503037 6.492607 9.906173 6.598503 7.834964 4.281794 7.709276 3.769797 3.769017 1.507901 9.728547 2.500683 2.498575 9.904948 0.000000 5.377923 5.334567 3.381269 9.671376 9.382622 9.359580 4.694298 3.486903 2.387629 4.921950 1.156361 3.614713 2.536753 4.761847 1.419655 5.571620 5.550398 7.407975 4.264915 6.872938 6.854598 3.843336 8.887082 0.000000 4.757390 6.738726 2.392455 9.225696 9.524000 9.999921 2.803322 4.267312 4.743952 3.048237 5.628185 3.130064 2.870954 5.290528 4.023477 5.547183 6.392191 7.662786 1.091537 6.794558 7.507262 2.193090 9.036976 4.814424 0.000000 6.373505 7.888672 2.354004 10.938672 11.230265 11.616249 2.891598 5.581919 5.766251 4.528907 5.606672 4.432153 3.683543 6.780131 4.725816 7.178703 7.816521 9.303031 1.092260 8.476889 9.028942 2.182029 10.716153 5.083570 1.781157 0.000000 2.855091 5.618719 8.086070 3.308219 2.480493 3.938911 8.366614 4.589086 5.361383 5.376747 8.609791 5.404128 6.542504 3.404675 6.450679 2.147073 3.872955 2.158844 7.949667 1.081025 3.413407 7.897235 2.713217 7.601954 7.238731 8.955554 0.000000 5.617500 2.852394 8.138836 3.268656 3.948934 2.495450 8.037202 4.592778 5.321440 5.527631 8.574685 5.464155 6.580802 3.403982 6.433997 3.871565 2.146907 2.158723 8.917741 3.413354 1.081251 9.282850 2.709183 7.573034 8.394360 9.865814 4.308677 0.000000 4.738123 4.657678 3.014700 7.405486 8.195224 8.192400 2.347789 3.252321 4.279226 1.013664 6.305010 2.003261 2.717489 3.937459 4.003744 4.590290 4.553379 6.064459 3.459019 5.637788 5.608586 4.605534 7.384446 5.247016 2.810304 4.066183 6.343615 6.298565 0.000000 3.851627 3.708452 4.332739 5.702947 6.535452 6.519018 3.942657 2.621317 3.946290 1.012906 6.772305 2.030934 3.345047 2.681704 4.222871 3.244712 3.170197 4.410776 4.723452 4.090976 4.032722 5.544257 5.688298 5.626948 3.985786 5.512883 4.848125 4.761822 1.709646 0.000000 5.358155 8.372539 3.750845 10.763830 10.593498 11.348874 4.835192 5.535292 5.477406 5.227036 5.274058 4.834941 4.168010 6.611910 4.664912 6.636115 7.897420 8.992448 2.138488 7.912505 9.006252 1.092608 10.365116 4.852513 2.546439 2.496391 8.178176 9.983418 5.233852 6.135965 0.000000 5.934281 7.900592 2.975167 11.190660 11.014804 11.494868 4.373734 5.299204 4.910935 5.377933 3.802422 4.657585 3.564699 6.585691 3.821923 6.925559 7.745795 9.212379 2.178435 8.291105 8.993676 1.093052 10.671048 3.600991 3.101602 2.547353 8.735754 9.891079 5.343288 6.349872 1.766798 0.000000 4.164273 6.826669 3.058280 9.551788 9.297048 9.903276 4.354075 3.958402 3.742197 4.242529 3.923039 3.501551 2.795693 5.094508 3.005539 5.251636 6.366576 7.593167 2.175379 6.591981 7.518362 1.091879 9.019110 3.307748 2.524360 3.092138 6.983591 8.481210 4.492125 5.114832 1.767371 1.776501 0.000000 C13H9Cl2F3N4OS 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 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4376,2.524,.5611;.9093,-2.851,-.0945;-4.3031,-.3603,-.8983;5.4307,.4239,-1.4449;5.5628,1.3382,.5208;5.751,-.8171,.3082;-4.0433,-.9013,-2.3231;-.5732,-.2793,.3395;-1.1471,-.529,1.5552;-1.1527,.1339,-1.9555;-4.176,-1.0052,3.1507;-1.4827,-.1645,-.6763;-2.7295,-.3621,-.0821;.8345,-.1478,.2294;-2.4475,-.5857,1.2876;1.4352,1.1127,.3136;1.6425,-1.2712,.0251;3.5877,.1186,.0161;-4.5276,1.4591,-1.0969;2.8115,1.2577,.2069;3.0211,-1.1488,-.0817;-4.633,2.166,.2468;5.0801,.2653,-.1421;-3.3888,-.8183,2.3246;-3.687,1.8083,-1.6992;-5.4481,1.5427,-1.6789;3.2639,2.2371,.276;3.6359,-2.025,-.2344;-1.858,-.1051,-2.6432;-.1971,-.0385,-2.2435;-4.8522,3.2217,.0698;-5.439,1.7542,.8596;-3.6982,2.1048,.8077; 0.3836271 0.0976400 0.0928594 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= 606 RedAO= T EigKep= 1.04D-06 NBF= 606 NBsUse= 602 1.00D-06 EigRej= 6.30D-07 NBFU= 602 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= 615 615 615 615 615 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2413.51881589538 -2413.51881589552 -0.000000000140 -2413.51881590 2 2.406789357656e+03 -1.084403111501e+04 3.450071126555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886631425 LenY= 1886233895 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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2.85718 2.86373 2.87751 2.87902 2.88703 2.89756 2.91558 2.92260 2.94105 2.96916 2.97061 2.98162 2.98792 3.00420 3.01825 3.05807 3.06822 3.09021 3.10438 3.11943 3.14609 3.15316 3.16088 3.18556 3.22392 3.22796 3.29238 3.31745 3.33529 3.36545 3.39210 3.40454 3.45982 3.47865 3.53495 3.56252 3.68616 3.69522 3.70527 3.73105 3.74140 3.74501 3.75723 3.76159 3.76710 3.77560 3.81038 3.82489 3.83609 3.84739 3.89458 3.90577 3.91246 3.94454 3.97850 3.99810 4.02061 4.03083 4.05004 4.08757 4.10199 4.11353 4.16077 4.16538 4.18679 4.25349 4.58593 4.62466 4.67480 4.76364 4.81912 4.89803 4.92263 4.98631 5.06763 5.10886 5.11595 5.16016 5.39864 6.31622 6.32716 6.35674 6.37032 6.37858 6.40071 6.45871 6.72133 6.73076 8.05531 9.81602 9.84198 17.37941 17.43981 17.50550 23.44601 23.56142 23.67473 23.84576 23.84696 23.89776 23.90792 23.97066 23.99022 24.03884 24.04743 24.12072 24.49466 25.86213 25.92478 26.30820 26.34027 26.64319 26.80625 35.53131 35.57565 35.68458 35.87807 49.91501 66.74200 66.75349 66.80351 189.20697 215.81587 215.84611 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 Cl Cl S F F F O N N N N C C C C C C C C C C C C C H H H H H H H H H 0.255252 0.256626 0.647349 -0.078666 -0.120087 -0.117114 -0.603625 0.576132 -0.218566 -0.494675 -0.268805 0.338513 -0.444653 0.228132 1.461546 -0.239904 -0.141520 -1.099113 -0.400059 -0.089400 -0.296212 -0.628896 1.104396 -1.737777 0.247552 0.242585 0.206543 0.207709 0.329483 0.332253 0.186069 0.179971 0.178962 0.00000 5.1544 5.2907 -4.1818 8.4880 -183.7591 -155.7674 -182.8770 -26.0574 6.7022 -0.1230 -9.6246 18.3671 -8.7425 -26.0574 6.7022 -0.1230 65.4799 23.0894 -71.0673 36.8768 108.3241 -32.1815 136.6598 35.9870 -7.9591 12.7601 -11477.5103 -1927.5980 -1710.9388 -568.8445 267.5093 -47.8055 15.7582 181.8357 44.0130 -2038.6629 -2556.1037 -622.9259 -24.3794 12.7935 -152.3185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-04-07T00:00:00.000 0 Wavefunction Ethiprole/CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2413.5188159 RMSD=2.241e-10 Dipole=-2.048046,0.0041835,2.6376934 Quadrupole=-7.4224096,1.1704527,6.2519569,8.0539556,18.1847398,9.8381292 PG=C01 [X(C13H9Cl2F3N4O1S1)] 0 -0.2992072221 1.9649606057 1.6231186339 0 -0.7445900851 -1.8860399895 -2.1867314929 0 4.4496411223 -0.9732055873 0.3044770044 0 -5.2911338414 -0.9080258699 1.1843514201 0 -5.417864832 1.2006093505 0.6794987129 0 -5.5953163199 -0.3041055605 -0.8793678466 0 4.1853565233 -2.425835601 0.7630132478 0 0.7259311204 0.0499027455 -0.4290545765 0 1.3075891995 0.8474294266 -1.3752276676 0 1.2910484823 -1.492887106 1.3242139305 0 4.3474838604 1.8003803532 -2.7160378998 0 1.6293821498 -0.6757258433 0.2985775669 0 2.8803715502 -0.3334688437 -0.215715286 0 -0.6830480795 0.0462843237 -0.2683586747 0 2.6068701599 0.6016204785 -1.2435762893 0 -1.2902304756 0.8953316517 0.662865498 0 -1.4859080673 -0.8108736876 -1.0282019382 0 -3.4387775313 0.0463371912 0.0519292881 0 4.6629951154 0.0006523209 1.8555471177 0 -2.667874967 0.9027125081 0.8322963583 0 -2.86565333 -0.8176207198 -0.8765129589 0 4.7715395891 1.4927934302 1.5762348744 0 -4.9327703927 0.0144780529 0.2537590001 0 3.5548618326 1.2694164209 -2.0625876247 0 3.8172668988 -0.2540269193 2.4969020339 0 5.579907857 -0.4043306582 2.2894739039 0 -3.1253301383 1.5652765625 1.5536550154 0 -3.4764309331 -1.4809326364 -1.473230873 0 1.9939794427 -2.1809047722 1.5692311744 0 0.3348434194 -1.8250404036 1.360621944 0 4.983961091 2.0093420084 2.515301852 0 5.5830197758 1.7169425144 0.8790843554 0 3.8400673854 1.8951300139 1.1728929269 Gaussian 16 7-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H9Cl2F3N4OS)] 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 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2992,1.965,1.6231;-.7446,-1.886,-2.1867;4.4496,-.9732,.3045;-5.2911,-.908,1.1844;-5.4179,1.2006,.6795;-5.5953,-.3041,-.8794;4.1854,-2.4258,.763;.7259,.0499,-.4291;1.3076,.8474,-1.3752;1.291,-1.4929,1.3242;4.3475,1.8004,-2.716;1.6294,-.6757,.2986;2.8804,-.3335,-.2157;-.683,.0463,-.2684;2.6069,.6016,-1.2436;-1.2902,.8953,.6629;-1.4859,-.8109,-1.0282;-3.4388,.0463,.0519;4.663,.0007,1.8555;-2.6679,.9027,.8323;-2.8657,-.8176,-.8765;4.7715,1.4928,1.5762;-4.9328,.0145,.2538;3.5549,1.2694,-2.0626;3.8173,-.254,2.4969;5.5799,-.4043,2.2895;-3.1253,1.5653,1.5537;-3.4764,-1.4809,-1.4732;1.994,-2.1809,1.5692;.3348,-1.825,1.3606;4.984,2.0093,2.5153;5.583,1.7169,.8791;3.8401,1.8951,1.1729; oldchk=/home/valentin/Almacen/Insecticides/G2/Ethiprole/gaussian/water/CONF4/op #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 Ethiprole/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 32 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 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 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 630 A 606 A 606 984 630 100 100 2573.6818288289 33 33 33 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 -0.0434914240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.435396 0.000000 5.737874 5.832617 0.000000 5.776322 5.743846 9.780651 0.000000 5.260733 6.291437 10.111072 2.171930 0.000000 6.281709 5.266997 10.136585 2.171678 2.173872 0.000000 6.334839 5.770333 1.546039 9.606516 10.265473 10.142027 0.000000 2.988272 2.999956 3.930755 6.302839 6.348169 6.347147 4.417910 0.000000 3.580608 3.513095 4.001076 7.292202 7.041191 7.015840 4.854676 1.367340 0.000000 3.817718 4.077393 3.359559 6.609595 7.258106 7.327414 3.092306 2.402813 3.572722 0.000000 6.359804 6.308651 4.102039 10.744834 10.356227 10.327705 5.476402 4.627106 3.456421 6.042437 0.000000 3.528043 3.643812 2.835911 6.980838 7.302700 7.329524 3.132346 1.368287 2.285865 1.354309 4.754691 0.000000 4.332875 4.408597 1.772701 8.310463 8.486197 8.501681 2.653091 2.198659 2.283119 2.498316 3.599631 1.395210 0.000000 2.721459 2.723567 5.264219 4.924990 4.964815 4.962508 5.556660 1.418118 2.414463 2.966883 5.862955 2.487981 3.583984 0.000000 4.303710 4.279052 2.876169 8.399544 8.273656 8.260076 3.960241 2.122680 1.328866 3.565374 2.575831 2.228303 1.416225 3.476062 0.000000 1.745944 4.019198 6.046983 4.419420 4.138941 4.727674 6.404860 2.443757 3.302239 3.578264 6.634751 3.335426 4.435739 1.398832 4.348354 0.000000 4.017837 1.745774 6.085485 4.402792 4.735250 4.143212 6.162775 2.447886 3.267112 3.702768 6.610287 3.388752 4.466816 1.398809 4.335016 2.410215 0.000000 4.000832 4.000541 7.958040 2.371584 2.375495 2.375033 8.046409 4.192393 5.020610 5.134119 8.447732 5.125276 6.336208 2.774280 6.207780 2.389621 2.390647 0.000000 5.341908 7.010107 1.843838 10.018028 10.219918 10.620998 2.703630 4.552176 4.734309 3.725990 4.923206 3.476269 2.753091 5.752672 3.767410 6.137087 6.839853 8.300232 0.000000 2.713735 4.537697 7.379478 3.206899 2.770295 3.599461 7.619109 3.719706 4.547586 4.653381 7.912758 4.608985 5.780096 2.425788 5.676517 1.388044 2.791931 1.391633 7.456702 0.000000 4.536250 2.712398 7.411645 3.184068 3.606689 2.777547 7.415601 3.721867 4.520737 4.751563 7.890952 4.648259 5.804124 2.424861 5.665465 2.790313 1.388075 1.391725 8.050731 2.432836 0.000000 5.092898 7.483590 2.793231 10.352531 10.232960 10.804190 4.044823 4.740260 4.596366 4.592562 4.324123 4.025921 3.181640 5.936955 3.664876 6.159242 7.158605 8.474966 1.521934 7.499769 8.347497 0.000000 5.210512 5.206613 9.434391 1.358470 1.350362 1.350718 9.452762 5.699859 6.503037 6.492607 9.906173 6.598503 7.834964 4.281794 7.709276 3.769797 3.769017 1.507901 9.728547 2.500683 2.498575 9.904948 0.000000 5.377923 5.334567 3.381269 9.671376 9.382622 9.359580 4.694298 3.486903 2.387629 4.921950 1.156361 3.614713 2.536753 4.761847 1.419655 5.571620 5.550398 7.407975 4.264915 6.872938 6.854598 3.843336 8.887082 0.000000 4.757390 6.738726 2.392455 9.225696 9.524000 9.999921 2.803322 4.267312 4.743952 3.048237 5.628185 3.130064 2.870954 5.290528 4.023477 5.547183 6.392191 7.662786 1.091537 6.794558 7.507262 2.193090 9.036976 4.814424 0.000000 6.373505 7.888672 2.354004 10.938672 11.230265 11.616249 2.891598 5.581919 5.766251 4.528907 5.606672 4.432153 3.683543 6.780131 4.725816 7.178703 7.816521 9.303031 1.092260 8.476889 9.028942 2.182029 10.716153 5.083570 1.781157 0.000000 2.855091 5.618719 8.086070 3.308219 2.480493 3.938911 8.366614 4.589086 5.361383 5.376747 8.609791 5.404128 6.542504 3.404675 6.450679 2.147073 3.872955 2.158844 7.949667 1.081025 3.413407 7.897235 2.713217 7.601954 7.238731 8.955554 0.000000 5.617500 2.852394 8.138836 3.268656 3.948934 2.495450 8.037202 4.592778 5.321440 5.527631 8.574685 5.464155 6.580802 3.403982 6.433997 3.871565 2.146907 2.158723 8.917741 3.413354 1.081251 9.282850 2.709183 7.573034 8.394360 9.865814 4.308677 0.000000 4.738123 4.657678 3.014700 7.405486 8.195224 8.192400 2.347789 3.252321 4.279226 1.013664 6.305010 2.003261 2.717489 3.937459 4.003744 4.590290 4.553379 6.064459 3.459019 5.637788 5.608586 4.605534 7.384446 5.247016 2.810304 4.066183 6.343615 6.298565 0.000000 3.851627 3.708452 4.332739 5.702947 6.535452 6.519018 3.942657 2.621317 3.946290 1.012906 6.772305 2.030934 3.345047 2.681704 4.222871 3.244712 3.170197 4.410776 4.723452 4.090976 4.032722 5.544257 5.688298 5.626948 3.985786 5.512883 4.848125 4.761822 1.709646 0.000000 5.358155 8.372539 3.750845 10.763830 10.593498 11.348874 4.835192 5.535292 5.477406 5.227036 5.274058 4.834941 4.168010 6.611910 4.664912 6.636115 7.897420 8.992448 2.138488 7.912505 9.006252 1.092608 10.365116 4.852513 2.546439 2.496391 8.178176 9.983418 5.233852 6.135965 0.000000 5.934281 7.900592 2.975167 11.190660 11.014804 11.494868 4.373734 5.299204 4.910935 5.377933 3.802422 4.657585 3.564699 6.585691 3.821923 6.925559 7.745795 9.212379 2.178435 8.291105 8.993676 1.093052 10.671048 3.600991 3.101602 2.547353 8.735754 9.891079 5.343288 6.349872 1.766798 0.000000 4.164273 6.826669 3.058280 9.551788 9.297048 9.903276 4.354075 3.958402 3.742197 4.242529 3.923039 3.501551 2.795693 5.094508 3.005539 5.251636 6.366576 7.593167 2.175379 6.591981 7.518362 1.091879 9.019110 3.307748 2.524360 3.092138 6.983591 8.481210 4.492125 5.114832 1.767371 1.776501 0.000000 C13H9Cl2F3N4OS 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 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4376,2.524,.5611;.9093,-2.851,-.0945;-4.3031,-.3603,-.8983;5.4307,.4239,-1.4449;5.5628,1.3382,.5208;5.751,-.8171,.3082;-4.0433,-.9013,-2.3231;-.5732,-.2793,.3395;-1.1471,-.529,1.5552;-1.1527,.1339,-1.9555;-4.176,-1.0052,3.1507;-1.4827,-.1645,-.6763;-2.7295,-.3621,-.0821;.8345,-.1478,.2294;-2.4475,-.5857,1.2876;1.4352,1.1127,.3136;1.6425,-1.2712,.0251;3.5877,.1186,.0161;-4.5276,1.4591,-1.0969;2.8115,1.2577,.2069;3.0211,-1.1488,-.0817;-4.633,2.166,.2468;5.0801,.2653,-.1421;-3.3888,-.8183,2.3246;-3.687,1.8083,-1.6992;-5.4481,1.5427,-1.6789;3.2639,2.2371,.276;3.6359,-2.025,-.2344;-1.858,-.1051,-2.6432;-.1971,-.0385,-2.2435;-4.8522,3.2217,.0698;-5.439,1.7542,.8596;-3.6982,2.1048,.8077; 0.3836271 0.0976400 0.0928594 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= 606 RedAO= T EigKep= 1.04D-06 NBF= 606 NBsUse= 602 1.00D-06 EigRej= 6.30D-07 NBFU= 602 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= 615 615 615 615 615 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2413.51881589539 -2413.51881589538 0.000000000005 -2413.51881590 2 2.406789357656e+03 -1.084403111501e+04 3.450071126555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886631425 LenY= 1886233895 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 3.8569 321.46 0.0012 0.000 99 101 -0.10944 100 101 0.69674 -2413.37707923 2 Singlet-A 4.3379 285.82 0.0626 0.000 100 102 0.67831 100 103 0.14417 3 Singlet-A 4.5215 274.21 0.0319 0.000 99 102 -0.18811 100 102 -0.11558 100 103 0.66575 4 Singlet-A 4.5986 269.61 0.0006 0.000 99 101 0.68748 100 101 0.11001 5 Singlet-A 4.7703 259.91 0.0566 0.000 95 103 -0.12032 96 102 0.14099 96 103 0.20806 98 101 0.63920 6 Singlet-A 4.8401 256.16 0.0385 0.000 99 102 0.62879 99 103 -0.15077 99 104 -0.10539 100 102 -0.11290 100 103 0.16183 7 Singlet-A 5.0997 243.12 0.0597 0.000 99 102 0.14326 99 104 0.15261 99 105 -0.13910 100 104 0.56936 100 105 -0.29530 8 Singlet-A 5.1997 238.45 0.0039 0.000 99 102 0.15863 99 103 0.67460 9 Singlet-A 5.2414 236.55 0.0083 0.000 99 104 -0.12651 100 104 0.35256 100 105 0.59408 10 Singlet-A 5.3054 233.70 0.0061 0.000 95 101 -0.20453 96 101 -0.26281 97 101 0.49588 98 102 0.35147 PT31631.300S Fri Apr 7 12:56:49 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2.88703 2.89756 2.91558 2.92260 2.94105 2.96916 2.97061 2.98162 2.98792 3.00420 3.01825 3.05807 3.06822 3.09021 3.10438 3.11943 3.14609 3.15316 3.16088 3.18556 3.22392 3.22796 3.29238 3.31745 3.33529 3.36545 3.39210 3.40454 3.45982 3.47865 3.53495 3.56252 3.68616 3.69522 3.70527 3.73105 3.74140 3.74501 3.75723 3.76159 3.76710 3.77560 3.81038 3.82489 3.83609 3.84739 3.89458 3.90577 3.91246 3.94454 3.97850 3.99810 4.02061 4.03083 4.05004 4.08757 4.10199 4.11353 4.16077 4.16538 4.18679 4.25349 4.58593 4.62466 4.67480 4.76364 4.81912 4.89803 4.92263 4.98631 5.06763 5.10886 5.11595 5.16016 5.39864 6.31622 6.32716 6.35674 6.37032 6.37858 6.40071 6.45871 6.72133 6.73076 8.05531 9.81602 9.84198 17.37941 17.43981 17.50550 23.44601 23.56142 23.67473 23.84576 23.84696 23.89776 23.90792 23.97066 23.99022 24.03884 24.04743 24.12072 24.49466 25.86213 25.92478 26.30820 26.34027 26.64319 26.80625 35.53131 35.57565 35.68458 35.87807 49.91501 66.74200 66.75349 66.80351 189.20697 215.81587 215.84611 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 Cl Cl S F F F O N N N N C C C C C C C C C C C C C H H H H H H H H H 0.255252 0.256626 0.647349 -0.078666 -0.120087 -0.117114 -0.603625 0.576132 -0.218566 -0.494675 -0.268805 0.338513 -0.444653 0.228132 1.461546 -0.239904 -0.141520 -1.099113 -0.400059 -0.089400 -0.296212 -0.628896 1.104396 -1.737777 0.247552 0.242585 0.206543 0.207709 0.329483 0.332253 0.186069 0.179971 0.178962 -0.00000 5.1544 5.2907 -4.1818 8.4880 -183.7591 -155.7674 -182.8770 -26.0574 6.7022 -0.1230 -9.6246 18.3671 -8.7425 -26.0574 6.7022 -0.1230 65.4799 23.0894 -71.0673 36.8768 108.3241 -32.1815 136.6598 35.9870 -7.9591 12.7601 -11477.5103 -1927.5980 -1710.9388 -568.8445 267.5093 -47.8055 15.7582 181.8357 44.0130 -2038.6629 -2556.1037 -622.9259 -24.3794 12.7935 -152.3185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-04-07T00:00:00.000 0 Electronic spectrum Ethiprole/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2413.5188159 RMSD=2.772e-10 PG=C01 [X(C13H9Cl2F3N4O1S1)] 0 -0.2992072221 1.9649606057 1.6231186339 0 -0.7445900851 -1.8860399895 -2.1867314929 0 4.4496411223 -0.9732055873 0.3044770044 0 -5.2911338414 -0.9080258699 1.1843514201 0 -5.417864832 1.2006093505 0.6794987129 0 -5.5953163199 -0.3041055605 -0.8793678466 0 4.1853565233 -2.425835601 0.7630132478 0 0.7259311204 0.0499027455 -0.4290545765 0 1.3075891995 0.8474294266 -1.3752276676 0 1.2910484823 -1.492887106 1.3242139305 0 4.3474838604 1.8003803532 -2.7160378998 0 1.6293821498 -0.6757258433 0.2985775669 0 2.8803715502 -0.3334688437 -0.215715286 0 -0.6830480795 0.0462843237 -0.2683586747 0 2.6068701599 0.6016204785 -1.2435762893 0 -1.2902304756 0.8953316517 0.662865498 0 -1.4859080673 -0.8108736876 -1.0282019382 0 -3.4387775313 0.0463371912 0.0519292881 0 4.6629951154 0.0006523209 1.8555471177 0 -2.667874967 0.9027125081 0.8322963583 0 -2.86565333 -0.8176207198 -0.8765129589 0 4.7715395891 1.4927934302 1.5762348744 0 -4.9327703927 0.0144780529 0.2537590001 0 3.5548618326 1.2694164209 -2.0625876247 0 3.8172668988 -0.2540269193 2.4969020339 0 5.579907857 -0.4043306582 2.2894739039 0 -3.1253301383 1.5652765625 1.5536550154 0 -3.4764309331 -1.4809326364 -1.473230873 0 1.9939794427 -2.1809047722 1.5692311744 0 0.3348434194 -1.8250404036 1.360621944 0 4.983961091 2.0093420084 2.515301852 0 5.5830197758 1.7169425144 0.8790843554 0 3.8400673854 1.8951300139 1.1728929269 Gaussian 16 7-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H9Cl2F3N4OS)] 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 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2992,1.965,1.6231;-.7446,-1.886,-2.1867;4.4496,-.9732,.3045;-5.2911,-.908,1.1844;-5.4179,1.2006,.6795;-5.5953,-.3041,-.8794;4.1854,-2.4258,.763;.7259,.0499,-.4291;1.3076,.8474,-1.3752;1.291,-1.4929,1.3242;4.3475,1.8004,-2.716;1.6294,-.6757,.2986;2.8804,-.3335,-.2157;-.683,.0463,-.2684;2.6069,.6016,-1.2436;-1.2902,.8953,.6629;-1.4859,-.8109,-1.0282;-3.4388,.0463,.0519;4.663,.0007,1.8555;-2.6679,.9027,.8323;-2.8657,-.8176,-.8765;4.7715,1.4928,1.5762;-4.9328,.0145,.2538;3.5549,1.2694,-2.0626;3.8173,-.254,2.4969;5.5799,-.4043,2.2895;-3.1253,1.5653,1.5537;-3.4764,-1.4809,-1.4732;1.994,-2.1809,1.5692;.3348,-1.825,1.3606;4.984,2.0093,2.5153;5.583,1.7169,.8791;3.8401,1.8951,1.1729; oldchk=/home/valentin/Almacen/Insecticides/G2/Ethiprole/gaussian/water/CONF4/op #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 Ethiprole/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 32 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 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 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 1185 A 1041 A 1041 1539 1185 100 100 2573.6818288289 33 33 33 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 -0.0434914240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.435396 0.000000 5.737874 5.832617 0.000000 5.776322 5.743846 9.780651 0.000000 5.260733 6.291437 10.111072 2.171930 0.000000 6.281709 5.266997 10.136585 2.171678 2.173872 0.000000 6.334839 5.770333 1.546039 9.606516 10.265473 10.142027 0.000000 2.988272 2.999956 3.930755 6.302839 6.348169 6.347147 4.417910 0.000000 3.580608 3.513095 4.001076 7.292202 7.041191 7.015840 4.854676 1.367340 0.000000 3.817718 4.077393 3.359559 6.609595 7.258106 7.327414 3.092306 2.402813 3.572722 0.000000 6.359804 6.308651 4.102039 10.744834 10.356227 10.327705 5.476402 4.627106 3.456421 6.042437 0.000000 3.528043 3.643812 2.835911 6.980838 7.302700 7.329524 3.132346 1.368287 2.285865 1.354309 4.754691 0.000000 4.332875 4.408597 1.772701 8.310463 8.486197 8.501681 2.653091 2.198659 2.283119 2.498316 3.599631 1.395210 0.000000 2.721459 2.723567 5.264219 4.924990 4.964815 4.962508 5.556660 1.418118 2.414463 2.966883 5.862955 2.487981 3.583984 0.000000 4.303710 4.279052 2.876169 8.399544 8.273656 8.260076 3.960241 2.122680 1.328866 3.565374 2.575831 2.228303 1.416225 3.476062 0.000000 1.745944 4.019198 6.046983 4.419420 4.138941 4.727674 6.404860 2.443757 3.302239 3.578264 6.634751 3.335426 4.435739 1.398832 4.348354 0.000000 4.017837 1.745774 6.085485 4.402792 4.735250 4.143212 6.162775 2.447886 3.267112 3.702768 6.610287 3.388752 4.466816 1.398809 4.335016 2.410215 0.000000 4.000832 4.000541 7.958040 2.371584 2.375495 2.375033 8.046409 4.192393 5.020610 5.134119 8.447732 5.125276 6.336208 2.774280 6.207780 2.389621 2.390647 0.000000 5.341908 7.010107 1.843838 10.018028 10.219918 10.620998 2.703630 4.552176 4.734309 3.725990 4.923206 3.476269 2.753091 5.752672 3.767410 6.137087 6.839853 8.300232 0.000000 2.713735 4.537697 7.379478 3.206899 2.770295 3.599461 7.619109 3.719706 4.547586 4.653381 7.912758 4.608985 5.780096 2.425788 5.676517 1.388044 2.791931 1.391633 7.456702 0.000000 4.536250 2.712398 7.411645 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6.298565 0.000000 3.851627 3.708452 4.332739 5.702947 6.535452 6.519018 3.942657 2.621317 3.946290 1.012906 6.772305 2.030934 3.345047 2.681704 4.222871 3.244712 3.170197 4.410776 4.723452 4.090976 4.032722 5.544257 5.688298 5.626948 3.985786 5.512883 4.848125 4.761822 1.709646 0.000000 5.358155 8.372539 3.750845 10.763830 10.593498 11.348874 4.835192 5.535292 5.477406 5.227036 5.274058 4.834941 4.168010 6.611910 4.664912 6.636115 7.897420 8.992448 2.138488 7.912505 9.006252 1.092608 10.365116 4.852513 2.546439 2.496391 8.178176 9.983418 5.233852 6.135965 0.000000 5.934281 7.900592 2.975167 11.190660 11.014804 11.494868 4.373734 5.299204 4.910935 5.377933 3.802422 4.657585 3.564699 6.585691 3.821923 6.925559 7.745795 9.212379 2.178435 8.291105 8.993676 1.093052 10.671048 3.600991 3.101602 2.547353 8.735754 9.891079 5.343288 6.349872 1.766798 0.000000 4.164273 6.826669 3.058280 9.551788 9.297048 9.903276 4.354075 3.958402 3.742197 4.242529 3.923039 3.501551 2.795693 5.094508 3.005539 5.251636 6.366576 7.593167 2.175379 6.591981 7.518362 1.091879 9.019110 3.307748 2.524360 3.092138 6.983591 8.481210 4.492125 5.114832 1.767371 1.776501 0.000000 C13H9Cl2F3N4OS 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 0 388.13150959999984 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;8;9;10;11;7;3;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0F0F0F0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4376,2.524,.5611;.9093,-2.851,-.0945;-4.3031,-.3603,-.8983;5.4307,.4239,-1.4449;5.5628,1.3382,.5208;5.751,-.8171,.3082;-4.0433,-.9013,-2.3231;-.5732,-.2793,.3395;-1.1471,-.529,1.5552;-1.1527,.1339,-1.9555;-4.176,-1.0052,3.1507;-1.4827,-.1645,-.6763;-2.7295,-.3621,-.0821;.8345,-.1478,.2294;-2.4475,-.5857,1.2876;1.4352,1.1127,.3136;1.6425,-1.2712,.0251;3.5877,.1186,.0161;-4.5276,1.4591,-1.0969;2.8115,1.2577,.2069;3.0211,-1.1488,-.0817;-4.633,2.166,.2468;5.0801,.2653,-.1421;-3.3888,-.8183,2.3246;-3.687,1.8083,-1.6992;-5.4481,1.5427,-1.6789;3.2639,2.2371,.276;3.6359,-2.025,-.2344;-1.858,-.1051,-2.6432;-.1971,-.0385,-2.2435;-4.8522,3.2217,.0698;-5.439,1.7542,.8596;-3.6982,2.1048,.8077; 0.3836271 0.0976400 0.0928594 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= 1041 RedAO= T EigKep= 1.12D-06 NBF= 1041 NBsUse= 1035 1.00D-06 EigRej= 9.10D-07 NBFU= 1035 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= 1146 1146 1146 1146 1146 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2413.52166327189 -2413.57309222081 -0.051428948917 -2413.62382377215 -0.050731551338 -2413.62543445693 -0.001610684781 -2413.62563140400 -0.000196947071 -2413.62564448807 -0.000013084069 -2413.62564655447 -0.000002066407 -2413.62564682072 -0.000000266245 -2413.62564686769 -0.000000046974 -2413.62564686865 -0.000000000958 -2413.62564686940 -0.000000000744 -2413.62564686924 0.000000000156 -2413.62564686942 -0.000000000180 -2413.62564687 13 2.406287731772e+03 -1.084442201185e+04 3.450856818307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1884608489 LenY= 1883203079 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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0.95977 0.96111 0.97398 0.97815 0.98325 0.98526 0.99363 1.01058 1.01366 1.02705 1.03212 1.03834 1.04404 1.04625 1.04894 1.05847 1.06743 1.07065 1.07536 1.07749 1.08510 1.08832 1.08899 1.10572 1.11014 1.11650 1.12156 1.12678 1.13348 1.13954 1.14275 1.14547 1.15037 1.15393 1.16032 1.16512 1.16788 1.17216 1.17540 1.17834 1.18096 1.18706 1.18939 1.19430 1.19948 1.20232 1.20829 1.21808 1.22801 1.23064 1.23335 1.23671 1.23864 1.24191 1.24795 1.25294 1.26702 1.27291 1.27386 1.27751 1.28513 1.29191 1.29441 1.29539 1.29749 1.30501 1.30849 1.31625 1.31980 1.32308 1.32544 1.32968 1.33402 1.33899 1.34396 1.34493 1.35146 1.35544 1.35982 1.36302 1.37429 1.38019 1.38204 1.38660 1.39444 1.39847 1.40175 1.40838 1.41182 1.41602 1.42003 1.42638 1.42891 1.43200 1.43895 1.44412 1.45153 1.45365 1.46505 1.47051 1.47344 1.47607 1.48805 1.49321 1.49619 1.50147 1.50715 1.51273 1.51729 1.52133 1.53417 1.53875 1.55533 1.56025 1.57311 1.58085 1.58331 1.59219 1.59728 1.60157 1.60535 1.61196 1.61525 1.62269 1.62766 1.63611 1.64241 1.64533 1.65578 1.66276 1.66814 1.67026 1.68268 1.68602 1.69210 1.70059 1.70545 1.70943 1.71270 1.72399 1.73302 1.75145 1.76407 1.76777 1.77472 1.78053 1.79636 1.80859 1.81035 1.82629 1.83228 1.84144 1.85636 1.86977 1.87578 1.87850 1.88476 1.88938 1.89742 1.90774 1.91599 1.92134 1.94224 1.94926 1.96168 1.97194 1.97332 1.98033 1.99187 1.99467 2.01055 2.01693 2.02533 2.04236 2.04407 2.04661 2.06635 2.07965 2.08346 2.09025 2.09517 2.10427 2.11492 2.12424 2.13296 2.13633 2.14639 2.15057 2.16082 2.18153 2.18422 2.19313 2.20230 2.21150 2.21412 2.21735 2.22527 2.23315 2.23961 2.24656 2.24931 2.25287 2.26620 2.27635 2.29399 2.29976 2.30514 2.30816 2.31270 2.31642 2.33479 2.34157 2.34523 2.35627 2.37236 2.38006 2.38546 2.39811 2.40603 2.41362 2.41791 2.42651 2.43833 2.45926 2.48270 2.48691 2.50357 2.52867 2.52945 2.54209 2.54816 2.56384 2.56996 2.57952 2.58100 2.61279 2.62172 2.63426 2.65157 2.65888 2.67121 2.67746 2.67849 2.70481 2.71297 2.72828 2.73281 2.74745 2.76473 2.76610 2.76994 2.78596 2.79143 2.79723 2.80621 2.81241 2.82046 2.83157 2.83982 2.84441 2.85522 2.87487 2.87865 2.88154 2.89086 2.90765 2.91053 2.91713 2.92644 2.94881 2.95385 2.97031 2.97310 2.97896 2.98381 2.99323 3.00021 3.01116 3.02096 3.02272 3.03203 3.04945 3.05934 3.06233 3.06654 3.08697 3.09064 3.09147 3.11779 3.12607 3.13723 3.13811 3.14609 3.15420 3.16198 3.17134 3.17681 3.18085 3.18663 3.19555 3.20549 3.21138 3.21530 3.22758 3.23697 3.24450 3.25661 3.27171 3.27533 3.29738 3.29777 3.30461 3.31147 3.32039 3.33433 3.33970 3.35322 3.36531 3.36738 3.37128 3.39093 3.40682 3.40958 3.42346 3.42711 3.43850 3.44337 3.45615 3.47511 3.47898 3.48558 3.49079 3.49759 3.50070 3.51679 3.52643 3.54037 3.56005 3.56521 3.57233 3.58414 3.59638 3.60575 3.62027 3.62528 3.62978 3.63575 3.64363 3.65014 3.66149 3.66699 3.68658 3.69451 3.70714 3.70756 3.71181 3.72038 3.73396 3.74081 3.74455 3.76690 3.77344 3.79066 3.79822 3.81868 3.84348 3.86867 3.88566 3.89713 3.91669 3.93870 3.96909 3.98523 4.00788 4.03372 4.06051 4.06472 4.08736 4.10083 4.12214 4.12411 4.13778 4.14325 4.14921 4.15117 4.16897 4.18051 4.19464 4.22186 4.22774 4.24589 4.25960 4.26898 4.27852 4.28811 4.29025 4.30199 4.31764 4.31907 4.32146 4.33218 4.34014 4.35735 4.36200 4.37510 4.38051 4.39135 4.40335 4.40799 4.42290 4.44120 4.46281 4.48243 4.49395 4.50225 4.50902 4.52803 4.54169 4.55452 4.56179 4.57519 4.59606 4.60821 4.61377 4.62659 4.63431 4.64083 4.65542 4.65860 4.67043 4.68611 4.68957 4.69313 4.69568 4.69993 4.70059 4.73552 4.74205 4.75822 4.76040 4.76513 4.77816 4.78644 4.80834 4.81848 4.83722 4.85742 4.89081 4.91812 4.92277 4.93595 4.93779 4.96617 4.98833 5.00794 5.03247 5.04221 5.07422 5.07738 5.08863 5.10791 5.11651 5.13015 5.15030 5.15906 5.17275 5.17739 5.18670 5.19480 5.21678 5.23204 5.24468 5.24664 5.25666 5.26219 5.28374 5.29284 5.32693 5.32881 5.35111 5.35848 5.39556 5.42307 5.49022 5.52258 5.54155 5.57391 5.61596 5.64243 5.71893 5.72567 5.75183 5.76839 5.80121 5.81243 5.82324 5.82927 5.89138 5.91683 5.92528 6.03626 6.05316 6.10057 6.21678 6.33321 6.35835 6.38911 6.44506 6.46581 6.46898 6.48671 6.51479 6.52488 6.52893 6.53710 6.57817 6.58427 6.59228 6.60166 6.61545 6.61625 6.65603 6.66416 6.66764 6.67205 6.71346 6.72565 6.72957 6.77576 6.81904 6.82677 6.83992 6.88895 6.91716 7.01961 7.04355 7.06774 7.09525 7.12792 7.14160 7.16107 7.16798 7.17986 7.20003 7.22170 7.24245 7.26384 7.27096 7.27683 7.28236 7.32271 7.33254 7.33343 7.33933 7.35285 7.37818 7.38217 7.40665 7.41334 7.44140 7.44415 7.46796 7.47857 7.50787 7.52202 7.57211 7.58237 7.59750 7.61394 7.61480 7.65611 7.66603 7.67475 7.68195 7.70511 7.70666 7.75308 7.82276 7.83102 7.84370 7.84875 7.89604 7.91641 7.94269 7.95403 8.03778 8.04673 8.08547 8.09647 8.11734 8.16405 8.19629 8.21270 8.24874 8.27433 8.28633 8.38132 8.39404 8.41910 8.46711 8.54220 8.72069 8.82882 8.98694 9.08411 9.11184 9.34773 10.05676 10.14738 10.19060 10.19399 10.20117 10.34668 10.45025 10.49192 10.52078 10.63974 10.72585 10.75841 10.78190 10.87875 10.91325 10.93187 11.08745 11.15988 11.19496 11.26770 11.53674 12.18330 14.36678 14.40899 14.44466 14.46436 14.64509 17.84788 17.87910 17.97066 19.27840 19.28768 19.30375 19.33601 19.33935 19.34595 19.36235 19.36251 19.39247 19.44044 19.44555 19.45329 19.61462 19.84039 19.85489 24.03034 24.17947 24.40544 24.45923 24.72467 24.87215 24.98768 25.29362 25.33340 25.37476 25.38707 25.42180 25.75702 26.07695 26.30907 26.97753 27.38924 28.38929 28.65473 36.07459 36.21562 36.22223 37.03704 50.07716 66.95463 67.02222 67.03876 189.84463 216.07334 216.17053 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 Cl Cl S F F F O N N N N C C C C C C C C C C C C C H H H H H H H H H -0.589344 -0.589141 0.048498 -0.456067 -0.514670 -0.508886 -0.588713 0.404276 -1.196343 -1.032783 -1.136575 0.845819 0.085204 0.132762 1.269066 0.540333 0.559608 0.467488 -0.237198 -0.486906 -0.500415 -0.478689 1.645203 0.458142 0.201876 0.186394 0.175394 0.174756 0.300090 0.278287 0.166938 0.180437 0.195157 -0.00000 5.3525 5.1681 -4.4673 8.6784 -183.3534 -155.0329 -181.1144 -25.4942 7.9868 0.2843 -10.1865 18.1340 -7.9475 -25.4942 7.9868 0.2843 77.1752 22.3414 -75.1880 37.4138 106.3567 -37.0436 134.3763 34.6958 -8.7060 10.7035 -11433.8516 -1925.6118 -1696.8506 -558.6638 286.1226 -43.8893 16.6099 196.8581 48.2095 -2027.3948 -2528.7476 -618.9612 -16.8344 17.3013 -145.7283 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-04-07T00:00:00.000 0 Single Point Ethiprole/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2413.6256469 RMSD=2.978e-09 Dipole=-2.1262978,-0.1137879,2.6690143 Quadrupole=-7.8455643,1.7630329,6.0825314,7.0483601,18.4474013,9.527553 PG=C01 [X(C13H9Cl2F3N4O1S1)] 0 -0.2992072221 1.9649606057 1.6231186339 0 -0.7445900851 -1.8860399895 -2.1867314929 0 4.4496411223 -0.9732055873 0.3044770044 0 -5.2911338414 -0.9080258699 1.1843514201 0 -5.417864832 1.2006093505 0.6794987129 0 -5.5953163199 -0.3041055605 -0.8793678466 0 4.1853565233 -2.425835601 0.7630132478 0 0.7259311204 0.0499027455 -0.4290545765 0 1.3075891995 0.8474294266 -1.3752276676 0 1.2910484823 -1.492887106 1.3242139305 0 4.3474838604 1.8003803532 -2.7160378998 0 1.6293821498 -0.6757258433 0.2985775669 0 2.8803715502 -0.3334688437 -0.215715286 0 -0.6830480795 0.0462843237 -0.2683586747 0 2.6068701599 0.6016204785 -1.2435762893 0 -1.2902304756 0.8953316517 0.662865498 0 -1.4859080673 -0.8108736876 -1.0282019382 0 -3.4387775313 0.0463371912 0.0519292881 0 4.6629951154 0.0006523209 1.8555471177 0 -2.667874967 0.9027125081 0.8322963583 0 -2.86565333 -0.8176207198 -0.8765129589 0 4.7715395891 1.4927934302 1.5762348744 0 -4.9327703927 0.0144780529 0.2537590001 0 3.5548618326 1.2694164209 -2.0625876247 0 3.8172668988 -0.2540269193 2.4969020339 0 5.579907857 -0.4043306582 2.2894739039 0 -3.1253301383 1.5652765625 1.5536550154 0 -3.4764309331 -1.4809326364 -1.473230873 0 1.9939794427 -2.1809047722 1.5692311744 0 0.3348434194 -1.8250404036 1.360621944 0 4.983961091 2.0093420084 2.515301852 0 5.5830197758 1.7169425144 0.8790843554 0 3.8400673854 1.8951300139 1.1728929269