Gaussian 16 GINC-CIBELES2-321 VALENTIN Optimization Tefluthrin-trans/ CONF1 water EM64L-G16RevC.01 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 106 106 686 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H14ClF7O2)] C1[X(C17H14ClF7O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 404.62252239999975 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.057,1.1576,-1.933;6.503,-.4053,-1.2063;6.0984,-.5291,.9035;6.3803,1.3884,-.0342;-2.8619,-1.9685,1.4012;-3.5964,2.6018,.5637;-5.2323,1.9678,-1.426;-4.4514,-2.596,-.6212;-1.0089,.068,2.1345;-.5096,1.3043,.3414;1.1491,-1.4938,.1117;1.9926,-.244,-.0188;1.0163,-.38,1.121;1.7756,-2.7784,.5936;.0724,-1.7076,-.9235;3.4285,-.2868,.259;-.2144,.4427,1.1339;4.3787,.2621,-.4893;-2.295,.6801,2.2281;5.8413,.1748,-.1978;-3.1793,.3377,1.0627;-3.4316,-.9779,.7116;-3.801,1.3108,.298;-4.6483,.9809,-.7408;-4.2634,-1.3038,-.3423;-4.9057,-.3337,-1.094;-5.8176,-.6633,-2.233;1.6862,.423,-.816;1.4233,-.597,2.1032;.9996,-3.459,.9472;2.4763,-2.631,1.4141;2.3064,-3.275,-.2204;-.3433,-.7788,-1.3112;-.7458,-2.298,-.5071;.479,-2.2616,-1.7709;3.7451,-.8197,1.1478;-2.1957,1.7585,2.3443;-2.722,.2908,3.151;-6.737,-.0823,-2.1809;-5.3403,-.4414,-3.1882;-6.0924,-1.7143,-2.2374; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5087990/Gau-13851.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5087990/" chk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/water/CONF #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 Tefluthrin-trans/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 21 21 22 23 24 25 26 27 27 27 18 20 20 20 22 23 24 25 17 19 17 12 13 14 15 13 16 28 17 29 30 31 32 33 34 35 18 36 20 21 37 38 22 23 25 24 26 26 27 39 40 41 1.729 1.3385 1.3321 1.3379 1.3347 1.3338 1.3358 1.3353 1.3315 1.4274 1.2072 1.5134 1.5089 1.5084 1.5088 1.5069 1.4631 1.0837 1.4805 1.0851 1.0911 1.089 1.0913 1.089 1.0915 1.0911 1.3282 1.0836 1.494 1.5024 1.0891 1.0888 1.3848 1.385 1.3816 1.3806 1.3853 1.3852 1.4959 1.0889 1.0906 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 17 12 12 13 13 14 11 11 13 13 16 11 11 12 12 17 11 11 11 30 30 31 11 11 11 33 33 34 12 12 18 9 9 10 1 1 16 9 9 9 21 21 37 2 2 2 3 3 4 19 19 22 5 5 21 6 6 21 7 7 23 8 8 22 24 24 25 26 26 26 39 39 40 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 14 15 14 15 15 16 28 16 28 28 17 29 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 10 13 13 16 20 20 21 37 38 37 38 38 3 4 18 4 18 18 22 23 23 21 25 25 21 24 24 23 26 26 22 26 26 25 27 27 39 40 41 40 41 41 117.7884 119.9549 117.1053 116.8387 120.0495 113.2608 120.4287 114.4628 119.3134 115.3882 115.7965 119.2879 115.1435 119.6732 117.3671 114.5195 109.8384 113.1233 110.5623 107.3329 107.6878 108.0987 113.3157 110.4776 109.8106 108.1221 107.3851 107.5186 125.6639 117.1838 117.1502 123.243 110.2566 126.4541 123.4597 112.0459 124.4928 112.4386 110.451 104.803 111.233 110.1926 107.4159 107.3631 106.6243 111.2429 107.4873 112.4077 111.4243 121.3653 122.1602 116.4664 119.7554 118.4262 121.8184 120.0802 118.3781 121.5395 118.5401 119.2778 122.1818 118.1896 119.9421 121.8651 116.1098 121.1004 122.7872 111.1391 110.8097 111.7468 107.628 107.6293 107.7047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 29 17 29 18 36 18 36 18 36 9 10 9 10 9 10 1 20 1 20 2 3 4 2 3 4 22 23 22 23 22 23 5 25 5 25 6 24 6 24 8 26 8 26 7 26 7 26 25 27 25 27 24 27 24 27 39 40 41 39 40 41 2.9076 -174.761 65.0068 -59.8957 -175.2969 2.9072 148.1612 -140.8983 4.3557 -139.8657 2.2167 3.6512 145.7335 160.876 40.9788 -80.418 91.9037 -27.9936 -149.3904 -54.0264 -173.9236 64.6796 -30.7435 -152.2435 89.3285 38.3724 -83.1276 158.4443 -176.9009 61.5991 -56.829 140.9136 -5.4696 -4.0616 -150.4448 134.7666 -44.6867 -154.8876 25.659 -10.0498 170.4968 102.568 -75.0076 172.973 -4.6027 -39.7383 142.686 1.0156 -178.4864 -179.5308 0.9672 -58.7116 -179.1505 60.1221 120.8401 0.4012 -120.3262 54.4853 -126.5882 178.9576 -2.1159 -62.028 116.8985 -1.2866 178.7441 179.7286 -0.2408 1.7703 -177.6877 -179.2536 1.2884 -0.2535 179.1035 179.7162 -0.9268 -0.4933 179.3009 178.9736 -1.2321 179.8474 0.4145 0.0546 -179.3783 -179.6545 -0.2321 0.9995 -179.5781 -46.6758 72.9474 -166.929 133.9299 -106.4468 13.6767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 686 A 1101 713 2766.3802647674 41 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= 686 RedAO= T EigKep= 1.28D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 8.77D-07 NBFU= 685 Berny optimization. local minimum Step number 18 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00187 0.00639 0.00695 0.00721 0.00840 0.01090 0.01463 0.01639 0.01683 0.01849 0.01961 0.02085 0.02143 0.02202 0.02267 0.02310 0.02319 0.02345 0.02363 0.02535 0.02617 0.02860 0.03070 0.03162 0.04449 0.04978 0.05491 0.05585 0.05639 0.05930 0.05992 0.06938 0.07283 0.07409 0.07602 0.09999 0.10360 0.10698 0.11552 0.12300 0.13018 0.14390 0.15523 0.15908 0.15970 0.15999 0.16001 0.16004 0.16015 0.16045 0.16237 0.16329 0.16552 0.18768 0.19369 0.21931 0.22307 0.23378 0.24118 0.24542 0.24918 0.24976 0.24988 0.24993 0.24997 0.24999 0.24999 0.25038 0.25107 0.25168 0.25323 0.25720 0.25988 0.27128 0.29130 0.29953 0.31351 0.31672 0.31863 0.32142 0.32729 0.32904 0.34401 0.34636 0.34682 0.34704 0.34743 0.34794 0.34859 0.34920 0.34922 0.34983 0.35072 0.35243 0.35338 0.35434 0.35583 0.35622 0.37689 0.43954 0.44297 0.44625 0.48142 0.48434 0.48868 0.49540 0.53764 0.57471 0.57968 0.58207 0.58309 0.58752 0.59413 0.59834 0.61084 0.98581 -3.92389352e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.32044 2.56724 2.54686 2.56710 2.55109 2.54935 2.55581 2.55535 2.55587 2.75044 2.29657 2.88895 2.87982 2.86382 2.86724 2.87469 2.76492 2.04647 2.79554 2.04675 2.06723 2.06107 2.06792 2.06063 2.06884 2.06675 2.52022 2.04905 2.83380 2.84427 2.05554 2.05588 2.62809 2.62718 2.61900 2.61913 2.62835 2.62842 2.83709 2.06289 2.06709 2.05760 2.03742 2.10034 2.04024 2.03822 2.08770 1.98027 2.12411 1.99040 2.07383 1.99847 2.02563 2.06853 2.01268 2.07964 2.06161 2.00194 1.91092 1.96926 1.92099 1.88370 1.88409 1.89265 1.96659 1.92053 1.91172 1.88916 1.88759 1.88627 2.20276 2.05114 2.02929 2.14689 1.92719 2.20747 2.16297 1.96979 2.15042 1.92545 1.92086 1.81666 1.94184 1.94141 1.91382 1.86565 1.84958 1.95855 1.86544 1.95881 1.95868 2.11304 2.14083 2.02784 2.08554 2.06850 2.12903 2.09457 2.06630 2.12229 2.06742 2.07841 2.13732 2.06290 2.08990 2.13038 2.01945 2.11979 2.14391 1.92839 1.92318 1.93700 1.88015 1.90107 1.89273 0.17282 -2.91116 1.15464 -0.99471 -3.04437 0.03548 2.60531 -2.48662 0.08321 -2.43808 0.03253 0.05984 2.53046 2.76952 0.67137 -1.44529 1.56475 -0.53341 -2.65006 -0.97187 -3.07002 1.09651 -0.54153 -2.65158 1.56036 0.66006 -1.44999 2.76195 -3.10523 1.06791 -1.00334 2.44135 -0.12806 -0.05986 -2.62926 2.42140 -0.72161 -2.62925 0.51092 -0.13771 3.00247 1.84437 -1.23713 3.06486 -0.01663 -0.63021 2.57148 -0.00098 3.14100 -3.14117 0.00081 -1.04268 3.13911 1.03789 2.09857 -0.00283 -2.10404 1.02115 -2.05964 -3.12496 0.07744 -0.98567 2.21672 0.05214 -3.07295 3.13669 0.01160 -0.05340 3.07991 -3.13696 -0.00365 0.00291 -3.13705 3.12816 -0.01181 -0.00396 3.12888 -3.13740 -0.00456 3.13755 0.00518 0.00476 -3.12761 -3.13672 -0.00449 0.00322 3.13545 -0.81615 1.25950 -2.92688 2.33534 -1.87219 0.22461 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 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-0.00009 -0.00005 -0.00001 0.00002 -0.00004 -0.00001 0.00034 0.00035 0.00033 0.00032 0.00033 0.00031 0.00037 0.00038 0.00036 0.00048 0.00049 0.00048 0.00049 0.00050 0.00050 0.00046 0.00047 0.00047 0.00002 0.00004 0.00003 0.00005 0.00025 0.00026 0.00022 0.00023 0.00021 0.00021 0.00004 0.00002 0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00013 0.00012 0.00013 0.00015 0.00014 0.00015 0.00012 0.00017 0.00012 0.00017 0.00013 0.00018 0.00004 -0.00000 -0.00001 -0.00005 -0.00004 -0.00003 0.00000 0.00002 0.00004 0.00002 0.00007 0.00006 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00005 -0.00002 -0.00004 -0.00000 -0.00020 -0.00020 -0.00019 -0.00023 -0.00023 -0.00023 3.32044 2.56723 2.54685 2.56710 2.55109 2.54934 2.55581 2.55535 2.55587 2.75045 2.29654 2.88895 2.87980 2.86383 2.86723 2.87472 2.76492 2.04647 2.79554 2.04675 2.06723 2.06107 2.06792 2.06063 2.06884 2.06675 2.52023 2.04905 2.83377 2.84425 2.05554 2.05588 2.62810 2.62719 2.61899 2.61913 2.62836 2.62842 2.83708 2.06289 2.06709 2.05760 2.03742 2.10032 2.04026 2.03823 2.08766 1.98028 2.12410 1.99041 2.07380 1.99847 2.02565 2.06852 2.01271 2.07964 2.06159 2.00195 1.91093 1.96928 1.92101 1.88367 1.88407 1.89264 1.96658 1.92053 1.91173 1.88916 1.88759 1.88626 2.20279 2.05114 2.02926 2.14690 1.92718 2.20749 2.16295 1.96980 2.15044 1.92544 1.92085 1.81666 1.94186 1.94141 1.91382 1.86565 1.84957 1.95856 1.86544 1.95880 1.95868 2.11303 2.14084 2.02783 2.08554 2.06850 2.12903 2.09457 2.06629 2.12230 2.06741 2.07841 2.13733 2.06290 2.08991 2.13038 2.01944 2.11978 2.14393 1.92839 1.92318 1.93700 1.88015 1.90106 1.89273 0.17273 -2.91125 1.15470 -0.99466 -3.04431 0.03541 2.60529 -2.48672 0.08316 -2.43810 0.03255 0.05980 2.53045 2.76986 0.67172 -1.44495 1.56507 -0.53308 -2.64975 -0.97150 -3.06964 1.09687 -0.54105 -2.65109 1.56085 0.66055 -1.44949 2.76245 -3.10477 1.06838 -1.00287 2.44137 -0.12801 -0.05983 -2.62921 2.42166 -0.72135 -2.62903 0.51115 -0.13750 3.00268 1.84440 -1.23711 3.06489 -0.01662 -0.63021 2.57146 -0.00096 3.14099 -3.14116 0.00080 -1.04255 3.13923 1.03802 2.09871 -0.00269 -2.10389 1.02128 -2.05946 -3.12484 0.07761 -0.98554 2.21690 0.05218 -3.07295 3.13668 0.01156 -0.05345 3.07987 -3.13696 -0.00364 0.00295 -3.13703 3.12823 -0.01174 -0.00395 3.12889 -3.13740 -0.00455 3.13755 0.00516 0.00476 -3.12764 -3.13677 -0.00451 0.00318 3.13544 -0.81635 1.25931 -2.92707 2.33510 -1.87242 0.22438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001311 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.983007e-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 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 21 21 22 23 24 25 26 27 27 27 18 20 20 20 22 23 24 25 17 19 17 12 13 14 15 13 16 28 17 29 30 31 32 33 34 35 18 36 20 21 37 38 22 23 25 24 26 26 27 39 40 41 1.7571 1.3585 1.3477 1.3585 1.35 1.3491 1.3525 1.3522 1.3525 1.4555 1.2153 1.5288 1.5239 1.5155 1.5173 1.5212 1.4631 1.0829 1.4793 1.0831 1.0939 1.0907 1.0943 1.0904 1.0948 1.0937 1.3336 1.0843 1.4996 1.5051 1.0877 1.0879 1.3907 1.3902 1.3859 1.386 1.3909 1.3909 1.5013 1.0916 1.0939 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 17 12 12 13 13 14 11 11 13 13 16 11 11 12 12 17 11 11 11 30 30 31 11 11 11 33 33 34 12 12 18 9 9 10 1 1 16 9 9 9 21 21 37 2 2 2 3 3 4 19 19 22 5 5 21 6 6 21 7 7 23 8 8 22 24 24 25 26 26 26 39 39 40 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 14 15 14 15 15 16 28 16 28 28 17 29 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 10 13 13 16 20 20 21 37 38 37 38 38 3 4 18 4 18 18 22 23 23 21 25 25 21 24 24 23 26 26 22 26 26 25 27 27 39 40 41 40 41 41 116.7353 120.3405 116.8973 116.7816 119.6164 113.4611 121.7025 114.0414 118.8216 114.5039 116.06 118.518 115.3183 119.1546 118.1215 114.7027 109.4877 112.8303 110.0644 107.9278 107.9503 108.4408 112.6771 110.038 109.5335 108.241 108.1509 108.0751 126.2088 117.5215 116.2696 123.008 110.4201 126.4789 123.9292 112.8609 123.2099 110.3201 110.0572 104.0869 111.2591 111.2344 109.654 106.8939 105.9729 112.2166 106.8817 112.2313 112.2242 121.068 122.6603 116.1866 119.4927 118.5165 121.9843 120.0099 118.3901 121.5984 118.4542 119.0842 122.4596 118.1957 119.7427 122.0615 115.7057 121.4548 122.8373 110.4885 110.1902 110.9818 107.7244 108.9232 108.4454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0465555953 PCM SMD-Coulomb. 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8.856815 5.897138 5.768442 6.632534 10.534648 6.707158 6.807003 0.000000 9.249776 11.424018 11.486074 11.878005 5.455379 5.151846 2.988241 3.487389 6.746981 6.153630 6.576113 7.433396 7.195702 7.404981 5.112851 8.824953 6.541085 9.581211 6.305535 11.030736 4.841222 4.383400 4.201142 2.915432 3.172566 2.141051 1.093859 7.024974 8.078547 7.098544 8.426600 7.535192 4.711060 4.655682 5.183918 9.413262 6.737353 6.941930 1.765008 0.000000 10.358136 12.299430 12.116041 12.756817 4.884050 5.745171 3.889183 2.457395 6.869270 6.853592 7.029922 8.122302 7.617631 7.622462 5.681125 9.505881 6.985155 10.430233 6.347272 11.841253 4.868876 4.041081 4.575353 3.412771 2.661029 2.147141 1.088835 7.920312 8.339589 7.073131 8.609478 7.844046 5.525828 4.918209 5.857453 9.925600 6.965881 6.729284 1.774307 1.770812 0.000000 C17H14ClF7O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1541,-1.8743,-1.1065;-6.4752,.1293,-1.235;-5.9292,1.2072,.5722;-6.4522,-.9002,.6745;3.0571,2.2461,1.066;3.3452,-2.4759,1.2931;4.7195,-2.4963,-.9981;4.4138,2.2215,-1.2326;1.0192,.5173,2.2324;.4287,-1.3073,1.041;-.9161,1.225,-.4595;-1.9142,.1401,-.0547;-.925,.6839,.9651;-1.3763,2.6564,-.6492;.1939,.8164,-1.4099;-3.3376,.4309,.1188;.2008,-.1699,1.4034;-4.3528,-.3368,-.2795;2.3177,-.0778,2.5119;-5.7915,.0278,-.0654;3.1572,-.1111,1.2631;3.466,1.0571,.5745;3.6065,-1.2965,.6925;4.3173,-1.3061,-.4973;4.169,1.0413,-.6197;4.6204,-.1418,-1.1952;5.3766,-.1798,-2.4916;-1.6727,-.8452,-.4336;-1.2934,1.3692,1.7185;-.5196,3.3304,-.5578;-2.1233,2.9615,.0846;-1.8012,2.7847,-1.6495;.4902,-.2258,-1.287;1.0759,1.4447,-1.2487;-.1386,.9566,-2.4423;-3.6028,1.3559,.6187;2.1895,-1.0747,2.9276;2.7536,.5783,3.2623;6.2483,-.8314,-2.4065;4.7406,-.5767,-3.2881;5.7075,.8168,-2.7793; 0.3451400 0.0703666 0.0681495 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= 693 693 693 693 693 MxSgAt= 41 MxSgA2= 41. 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= 686 RedAO= T EigKep= 1.34D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 8.82D-07 NBFU= 685 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= 696 696 696 696 696 MxSgAt= 41 MxSgA2= 41. 1 1.83042773e+00 1.82805146e+00 4.78639047e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003368375 0.007628678 -0.012574038 0.010476855 -0.007703120 -0.011707471 0.002682192 -0.007548736 0.012080956 0.009035218 0.014997315 0.003141342 0.005256018 -0.009659632 0.007149811 0.002209396 0.012891465 0.002806343 -0.005586178 0.009911911 -0.007137813 -0.001953338 -0.013191474 -0.003083230 0.002340992 -0.008396969 0.010830771 -0.003295312 0.011313006 -0.010342391 -0.002335926 -0.006735852 -0.002107963 0.006459209 0.005578351 -0.005257637 -0.001218850 0.002568448 0.008179671 0.001467668 -0.003964463 0.001975274 -0.003268570 -0.000133146 -0.003394892 -0.001884827 -0.001227420 0.004436093 0.011192044 -0.005567867 -0.000441470 -0.000632635 -0.002928318 0.004365839 -0.010580465 0.006668623 0.004590710 -0.014440135 -0.001023315 -0.000135357 0.001549227 0.000945766 0.002879579 -0.003106632 0.005021383 -0.003417545 -0.001627139 -0.007041822 -0.000492865 0.003696816 -0.005868234 0.003541203 0.000889357 0.007736113 0.001468380 -0.002608406 -0.001021177 -0.003298250 -0.002903978 -0.002066499 -0.002546828 -0.000780173 -0.000214707 0.000903449 -0.001571600 0.000385106 -0.000496571 -0.001915425 -0.000972853 0.000384382 0.000841433 0.000607705 0.000799994 0.000805598 -0.000612350 -0.002000455 -0.000240107 0.002058807 0.000769980 -0.001476962 -0.000864855 0.001410225 0.001418387 -0.001148338 -0.001249231 0.001450369 -0.000044228 -0.000128423 0.001161020 0.000332242 -0.002284162 0.000465938 -0.001899353 0.000144746 -0.000886454 0.002393900 0.000649749 0.001439200 0.001231917 -0.001597594 0.000844548 -0.002436007 0.001185687 0.014997315 0.005277298 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1966.25768705154 -1966.25769938279 -0.000012331255 -1966.25769942113 -0.000000038335 -1966.25769949499 -0.000000073864 -1966.25769950056 -0.000000005568 -1966.25769950194 -0.000000001383 -1966.25769950213 -0.000000000186 -1966.25769950217 -0.000000000046 -1966.25769950186 0.000000000314 -1966.25769950 9 1.959959586873e+03 -1.018493446734e+04 3.485490486116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 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) PT193509.700S 2023-05-13T02:34:03.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.376110 -0.090688 -0.160252 -0.089681 -0.203261 -0.221404 -0.217606 -0.216944 0.033356 -0.334315 0.004758 0.684846 -0.587599 -0.582041 -0.526831 -0.521996 -0.024345 -0.466947 -0.356825 0.541018 1.183423 0.012312 -0.629432 -0.391411 -0.428476 1.056654 -0.425474 0.196720 0.211279 0.168730 0.154020 0.165974 0.152789 0.167970 0.170950 0.196817 0.204826 0.235377 0.182190 0.201575 0.173831 -0.00000 -101.57315 -24.73084 -24.72447 -24.72447 -24.71591 -24.71567 -24.71347 -24.71343 -19.18273 -19.12947 -10.44869 -10.32016 -10.28702 -10.28612 -10.28258 -10.28180 -10.25684 -10.24869 -10.21961 -10.21826 -10.21344 -10.21136 -10.20014 -10.19967 -10.17638 -10.16088 -10.15976 -9.48758 -7.25231 -7.24227 -7.24206 -1.33288 -1.26105 -1.26044 -1.24716 -1.24656 -1.24614 -1.24072 -1.12316 -1.03788 -0.91034 -0.90615 -0.89159 -0.82542 -0.79710 -0.77763 -0.76722 -0.75076 -0.73263 -0.70661 -0.69437 -0.66596 -0.66005 -0.64697 -0.62802 -0.61330 -0.61106 -0.59256 -0.58490 -0.57609 -0.56593 -0.55629 -0.55355 -0.54544 -0.52309 -0.52197 -0.51295 -0.50240 -0.49823 -0.49511 -0.49017 -0.48843 -0.47916 -0.47782 -0.47298 -0.46521 -0.45952 -0.45266 -0.44974 -0.44807 -0.44350 -0.43830 -0.42968 -0.42888 -0.42409 -0.42218 -0.41900 -0.40947 -0.40734 -0.40024 -0.39148 -0.39079 -0.38573 -0.38297 -0.37955 -0.37246 -0.35957 -0.35295 -0.33623 -0.33169 -0.32709 -0.30685 -0.29197 -0.26895 -0.26222 -0.25933 -0.04172 -0.03964 -0.01982 -0.01787 -0.01531 -0.00660 0.01131 0.01502 0.01764 0.02627 0.02859 0.03254 0.04039 0.04451 0.04509 0.04896 0.05244 0.05642 0.06006 0.06301 0.06410 0.06689 0.07270 0.07333 0.07950 0.08186 0.08334 0.08926 0.09189 0.09592 0.09895 0.10293 0.10390 0.10708 0.11339 0.11554 0.11699 0.12035 0.12386 0.12731 0.12936 0.13313 0.13401 0.13834 0.14051 0.14184 0.14547 0.14854 0.15083 0.15258 0.15641 0.15651 0.15967 0.16112 0.16562 0.16764 0.17184 0.17428 0.17654 0.18217 0.18262 0.18415 0.18626 0.18773 0.19358 0.19487 0.19760 0.20075 0.20417 0.20636 0.21147 0.21417 0.21810 0.21942 0.22087 0.22295 0.22975 0.23112 0.23196 0.23383 0.23811 0.24298 0.24631 0.24847 0.24941 0.25305 0.25405 0.25507 0.26245 0.26670 0.27022 0.27206 0.27444 0.27824 0.28457 0.28800 0.28853 0.29319 0.29609 0.29725 0.30187 0.30613 0.31017 0.31194 0.31680 0.32045 0.32504 0.32996 0.33232 0.33466 0.33700 0.33940 0.34131 0.34593 0.35044 0.35363 0.35530 0.35578 0.36061 0.36329 0.36713 0.36770 0.37276 0.37414 0.37750 0.37953 0.38275 0.38591 0.39130 0.39214 0.39495 0.40163 0.40220 0.40588 0.40974 0.41177 0.41555 0.42201 0.42626 0.43171 0.43572 0.43970 0.44278 0.44393 0.45712 0.46489 0.47295 0.47686 0.47928 0.48650 0.49173 0.49938 0.50072 0.51132 0.51679 0.52798 0.53084 0.54307 0.54608 0.55655 0.55984 0.56299 0.56576 0.56961 0.57708 0.58110 0.58331 0.59393 0.59844 0.60438 0.60851 0.61834 0.62352 0.62820 0.63976 0.64457 0.65127 0.65318 0.65365 0.66373 0.66502 0.67236 0.67545 0.67771 0.67999 0.68625 0.69051 0.69370 0.69927 0.70737 0.71144 0.71478 0.72106 0.72395 0.72992 0.73567 0.73973 0.74447 0.74876 0.75246 0.75867 0.76410 0.77132 0.77430 0.78601 0.79287 0.79713 0.79913 0.81522 0.81754 0.83398 0.84853 0.85275 0.86677 0.88183 0.88708 0.89414 0.89901 0.90012 0.90857 0.92349 0.92492 0.93586 0.94083 0.94735 0.95204 0.96048 0.96853 0.97131 0.97734 0.99672 1.00217 1.01112 1.01350 1.02916 1.03621 1.04547 1.06350 1.07281 1.07554 1.08108 1.08735 1.10131 1.10509 1.12053 1.13151 1.15170 1.15726 1.16321 1.17052 1.18411 1.19392 1.20938 1.22987 1.24827 1.26016 1.26840 1.28624 1.29426 1.29771 1.30815 1.33281 1.33537 1.34664 1.36113 1.36436 1.36971 1.38638 1.39451 1.40075 1.40470 1.40806 1.41427 1.41513 1.42337 1.42864 1.43185 1.43688 1.44115 1.44264 1.44673 1.46121 1.46407 1.46470 1.47108 1.47834 1.47934 1.48533 1.49279 1.49441 1.49668 1.50663 1.50754 1.52125 1.52431 1.52454 1.53759 1.55379 1.55639 1.56173 1.57238 1.57541 1.57689 1.57832 1.59100 1.59509 1.60650 1.62284 1.62677 1.63899 1.64940 1.65320 1.65860 1.66347 1.67590 1.68331 1.68571 1.69263 1.69828 1.70874 1.71772 1.72334 1.73308 1.73593 1.74243 1.74916 1.75276 1.75640 1.77949 1.79148 1.79328 1.79843 1.81395 1.82051 1.82757 1.84120 1.84959 1.85190 1.86040 1.86662 1.87472 1.88725 1.89755 1.90641 1.91507 1.92524 1.92803 1.93404 1.96215 1.96540 1.98666 1.99925 2.00264 2.01858 2.03126 2.04406 2.05348 2.06047 2.07380 2.08797 2.10350 2.10641 2.11555 2.12612 2.13710 2.14240 2.15826 2.16656 2.17772 2.18731 2.19356 2.21327 2.21593 2.23308 2.23930 2.25235 2.25467 2.27076 2.28725 2.30708 2.31991 2.33608 2.34760 2.36212 2.39618 2.39711 2.40895 2.42289 2.43713 2.45766 2.47084 2.48458 2.49638 2.50546 2.52743 2.53330 2.53886 2.54347 2.55338 2.57119 2.57642 2.58824 2.59355 2.60143 2.63711 2.64414 2.66161 2.67521 2.68202 2.69524 2.70852 2.72384 2.72995 2.73384 2.74690 2.75174 2.76171 2.77950 2.80028 2.82330 2.83251 2.83793 2.85410 2.87397 2.88380 2.88984 2.89397 2.89892 2.90954 2.92705 2.93587 2.95306 2.95918 2.98471 2.99186 3.00149 3.01626 3.03468 3.05167 3.07528 3.08220 3.09158 3.09952 3.12599 3.14545 3.15421 3.17036 3.18059 3.19281 3.21568 3.23683 3.23995 3.25432 3.26849 3.27754 3.35292 3.37310 3.42176 3.44775 3.46586 3.52396 3.56844 3.62034 3.62832 3.65312 3.69803 3.70215 3.72613 3.73340 3.73740 3.75218 3.75732 3.76398 3.76740 3.77018 3.77468 3.77748 3.78108 3.78362 3.79726 3.80744 3.81101 3.82833 3.83362 3.83974 3.84495 3.85321 3.85773 3.89532 3.90477 3.91057 3.91707 3.93526 3.94185 3.98384 3.98557 3.99090 4.00028 4.01071 4.03034 4.05653 4.10136 4.13023 4.15018 4.15196 4.17823 4.18295 4.19055 4.23787 4.32053 4.38483 4.53259 4.55082 4.69013 4.79215 4.81349 4.89223 4.89748 4.91714 4.92973 4.95530 5.10531 5.12637 5.27139 5.38996 5.65134 5.88828 6.28885 6.31818 6.33038 6.33375 6.34864 6.35437 6.36314 6.37688 6.38377 6.39995 6.40961 6.43919 6.45362 6.50165 6.53520 6.60511 6.70049 6.73306 6.74682 6.81924 6.82975 9.80101 23.44569 23.46113 23.61941 23.79063 23.82596 23.84488 23.87365 23.89152 23.90983 23.96341 23.97560 24.00269 24.00694 24.01210 24.04859 24.12266 24.19662 25.86236 26.16445 26.61072 49.92393 50.01340 66.73193 66.75005 66.78469 66.79978 66.80532 66.81745 66.85133 215.79967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.392243 -0.099124 -0.159837 -0.100796 -0.199848 -0.215579 -0.218717 -0.218901 -0.010323 -0.346025 0.062116 0.592812 -0.631720 -0.547425 -0.555041 -0.561046 0.129871 -0.376290 -0.468569 0.485104 1.291325 -0.149125 -0.553608 -0.448862 -0.474187 1.126481 -0.366929 0.200046 0.214180 0.169752 0.155212 0.168749 0.149437 0.180253 0.174005 0.199683 0.209893 0.234609 0.186072 0.204113 0.175998 -0.00000 2.05897004e+00 1.83025822e+00 -8.93914427e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2334 4.6521 -0.0227 7.0022 -180.3199 -175.3666 -149.2965 -6.8502 -6.2725 1.8135 -11.9923 -7.0389 19.0311 -6.8502 -6.2725 1.8135 283.6592 12.0427 19.0022 -64.8864 32.1358 -2.4770 39.7189 -3.7867 -3.8013 -0.0348 -15169.5206 -1994.6499 -1503.7087 -111.6200 -268.1075 11.9965 19.3484 -6.3751 -2.5091 -2907.5647 -2488.0560 -599.8240 30.3525 15.3950 -17.8522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1966.2576995 3.878E-9 1.12E-5 -8.427713,-3.8717885,12.2995014,-3.1257304,6.48256,5.7099284 C01 [X(C17H14Cl1F7O2)] -1.9886472 -1.7773433 0.6896491 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Gaussian 16 GINC-CIBELES2-321 VALENTIN Optimization Tefluthrin-trans/ CONF1 water EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 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Optimization Tefluthrin-trans/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 21 21 22 23 24 25 26 27 27 27 18 20 20 20 22 23 24 25 17 19 17 12 13 14 15 13 16 28 17 29 30 31 32 33 34 35 18 36 20 21 37 38 22 23 25 24 26 26 27 39 40 41 1.7571 1.3585 1.3477 1.3585 1.35 1.3491 1.3525 1.3522 1.3525 1.4555 1.2153 1.5288 1.5239 1.5155 1.5173 1.5212 1.4631 1.0829 1.4793 1.0831 1.0939 1.0907 1.0943 1.0904 1.0948 1.0937 1.3336 1.0843 1.4996 1.5051 1.0877 1.0879 1.3907 1.3902 1.3859 1.386 1.3909 1.3909 1.5013 1.0916 1.0939 1.0888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 17 12 12 13 13 14 11 11 13 13 16 11 11 12 12 17 11 11 11 30 30 31 11 11 11 33 33 34 12 12 18 9 9 10 1 1 16 9 9 9 21 21 37 2 2 2 3 3 4 19 19 22 5 5 21 6 6 21 7 7 23 8 8 22 24 24 25 26 26 26 39 39 40 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 14 15 14 15 15 16 28 16 28 28 17 29 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 10 13 13 16 20 20 21 37 38 37 38 38 3 4 18 4 18 18 22 23 23 21 25 25 21 24 24 23 26 26 22 26 26 25 27 27 39 40 41 40 41 41 116.7353 120.3405 116.8973 116.7816 119.6164 113.4611 121.7025 114.0414 118.8216 114.5039 116.06 118.518 115.3183 119.1546 118.1215 114.7027 109.4877 112.8303 110.0644 107.9278 107.9503 108.4408 112.6771 110.038 109.5335 108.241 108.1509 108.0751 126.2088 117.5215 116.2696 123.008 110.4201 126.4789 123.9292 112.8609 123.2099 110.3201 110.0572 104.0869 111.2591 111.2344 109.654 106.8939 105.9729 112.2166 106.8817 112.2313 112.2242 121.068 122.6603 116.1866 119.4927 118.5165 121.9843 120.0099 118.3901 121.5984 118.4542 119.0842 122.4596 118.1957 119.7427 122.0615 115.7057 121.4548 122.8373 110.4885 110.1902 110.9818 107.7244 108.9232 108.4454 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 29 17 29 18 36 18 36 18 36 9 10 9 10 9 10 1 20 1 20 2 3 4 2 3 4 22 23 22 23 22 23 5 25 5 25 6 24 6 24 8 26 8 26 7 26 7 26 25 27 25 27 24 27 24 27 39 40 41 39 40 41 9.9016 -166.797 66.156 -56.9926 -174.4298 2.0327 149.273 -142.4729 4.7675 -139.6919 1.864 3.4288 144.9848 158.6821 38.4665 -82.8089 89.6536 -30.5621 -151.8375 -55.6838 -175.8994 62.8252 -31.0273 -151.9242 89.4023 37.8184 -83.0784 158.248 -177.9166 61.1866 -57.487 139.879 -7.337 -3.4295 -150.6455 138.7362 -41.3451 -150.6452 29.2736 -7.8899 172.0288 105.6744 -70.8823 175.6038 -0.9529 -36.1086 147.3347 -0.056 179.966 -179.9756 0.0463 -59.7412 179.8577 59.4669 120.2391 -0.1621 -120.5528 58.5077 -118.0086 -179.047 4.4367 -56.4748 127.0089 2.9874 -176.0671 179.7194 0.6648 -3.0598 176.4656 -179.7347 -0.2093 0.1668 -179.7399 179.2303 -0.6764 -0.2272 179.2715 -179.76 -0.2613 179.7683 0.2969 0.2727 -179.1987 -179.7207 -0.2574 0.1846 179.6479 -46.7618 72.1643 -167.6979 133.8051 -107.2688 12.869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00002 0.00157 0.00187 0.00217 0.00316 0.00341 0.00510 0.00943 0.01178 0.01460 0.01792 0.01881 0.01911 0.01959 0.01989 0.02005 0.02229 0.02435 0.02550 0.02573 0.02740 0.02786 0.02877 0.03009 0.03126 0.03235 0.03426 0.04354 0.04420 0.04545 0.04642 0.05500 0.05531 0.05621 0.05771 0.06182 0.06590 0.08054 0.09674 0.09753 0.11294 0.11750 0.12072 0.12156 0.12188 0.12492 0.13203 0.13711 0.14097 0.14227 0.14689 0.14787 0.15340 0.15403 0.15807 0.16192 0.17404 0.17646 0.17735 0.17961 0.18018 0.18781 0.18994 0.19324 0.19709 0.20848 0.21984 0.22278 0.22852 0.23031 0.23357 0.23510 0.23691 0.23958 0.25198 0.25719 0.26268 0.27407 0.29265 0.30205 0.30738 0.31470 0.31723 0.31897 0.33002 0.33077 0.33350 0.33437 0.33544 0.33701 0.33813 0.33891 0.34071 0.34380 0.34413 0.34527 0.34708 0.35034 0.35642 0.35705 0.35796 0.35958 0.36054 0.37489 0.38473 0.39743 0.41425 0.42934 0.45402 0.46646 0.47922 0.48332 0.48717 0.50414 0.52864 0.61977 0.80349 Angle between NR and scaled steps= 1.03 degrees. Angle between quadratic step and forces= 79.13 degrees. 1 2 3 4 0.02808818 0.00160798 0.00000390 0.00000000 0.00155297 0.00000338 0.00000165 0.00000165 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.32044 2.56724 2.54686 2.56710 2.55109 2.54935 2.55581 2.55535 2.55587 2.75044 2.29657 2.88895 2.87982 2.86382 2.86724 2.87469 2.76492 2.04647 2.79554 2.04675 2.06723 2.06107 2.06792 2.06063 2.06884 2.06675 2.52022 2.04905 2.83380 2.84427 2.05554 2.05588 2.62809 2.62718 2.61900 2.61913 2.62835 2.62842 2.83709 2.06289 2.06709 2.05760 2.03742 2.10034 2.04024 2.03822 2.08770 1.98027 2.12411 1.99040 2.07383 1.99847 2.02563 2.06853 2.01268 2.07964 2.06161 2.00194 1.91092 1.96926 1.92099 1.88370 1.88409 1.89265 1.96659 1.92053 1.91172 1.88916 1.88759 1.88627 2.20276 2.05114 2.02929 2.14689 1.92719 2.20747 2.16297 1.96979 2.15042 1.92545 1.92086 1.81666 1.94184 1.94141 1.91382 1.86565 1.84958 1.95855 1.86544 1.95881 1.95868 2.11304 2.14083 2.02784 2.08554 2.06850 2.12903 2.09457 2.06630 2.12229 2.06742 2.07841 2.13732 2.06290 2.08990 2.13038 2.01945 2.11979 2.14391 1.92839 1.92318 1.93700 1.88015 1.90107 1.89273 0.17282 -2.91116 1.15464 -0.99471 -3.04437 0.03548 2.60531 -2.48662 0.08321 -2.43808 0.03253 0.05984 2.53046 2.76952 0.67137 -1.44529 1.56475 -0.53341 -2.65006 -0.97187 -3.07002 1.09651 -0.54153 -2.65158 1.56036 0.66006 -1.44999 2.76195 -3.10523 1.06791 -1.00334 2.44135 -0.12806 -0.05986 -2.62926 2.42140 -0.72161 -2.62925 0.51092 -0.13771 3.00247 1.84437 -1.23713 3.06486 -0.01663 -0.63021 2.57148 -0.00098 3.14100 -3.14117 0.00081 -1.04268 3.13911 1.03789 2.09857 -0.00283 -2.10404 1.02115 -2.05964 -3.12496 0.07744 -0.98567 2.21672 0.05214 -3.07295 3.13669 0.01160 -0.05340 3.07991 -3.13696 -0.00365 0.00291 -3.13705 3.12816 -0.01181 -0.00396 3.12888 -3.13740 -0.00456 3.13755 0.00518 0.00476 -3.12761 -3.13672 -0.00449 0.00322 3.13545 -0.81615 1.25950 -2.92688 2.33534 -1.87219 0.22461 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 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-3.14107 0.00093 -1.04275 3.13904 1.03786 2.09847 -0.00292 -2.10410 1.02342 -2.05778 -3.12264 0.07935 -0.98322 2.21877 0.05159 -3.07438 3.13653 0.01056 -0.05314 3.08089 -3.13709 -0.00305 0.00364 -3.13612 3.12976 -0.00999 -0.00385 3.12868 -3.13800 -0.00547 3.13877 0.00158 0.00629 -3.13090 -3.13846 -0.00137 0.00126 3.13836 -0.93590 1.13745 -3.04407 2.21043 -1.99940 0.10227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.207925 0.028111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.778779e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 686 A 686 1101 713 106 106 2773.2556946258 41 41 41 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 -0.0476930155 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.068996 0.000000 3.932571 2.173969 0.000000 3.066358 2.169486 2.173739 0.000000 8.584796 10.031990 9.059652 10.023985 0.000000 7.896728 10.469880 10.004978 9.942587 4.736266 0.000000 8.896026 11.500967 11.383232 11.408499 5.432756 2.671823 0.000000 9.497421 11.088243 10.548253 11.465360 2.669327 5.439432 4.733550 0.000000 6.605338 8.266778 7.177234 7.762648 2.915867 3.905366 5.762834 5.141459 0.000000 5.092654 7.410003 6.853152 6.902734 4.419881 3.151994 4.897218 5.788168 2.257659 0.000000 4.528672 5.718899 5.118240 6.037516 4.376791 5.909908 6.774847 5.477135 3.390090 3.236115 0.000000 3.190792 4.711263 4.201436 4.712513 5.514093 6.026717 7.200505 6.764922 3.738707 2.963904 1.528769 0.000000 4.611128 5.996041 5.046796 5.757077 4.278793 5.322291 6.769698 5.974768 2.326775 2.408958 1.523937 1.521220 0.000000 5.334065 5.720835 4.931620 6.337699 4.771353 7.239190 7.989475 5.835731 4.314857 4.671771 1.515470 2.640908 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3.320090 2.143114 1.091636 8.162954 8.873345 8.157322 9.522363 8.856815 5.897138 5.768442 6.632534 10.534648 6.707158 6.807003 0.000000 9.249776 11.424018 11.486074 11.878005 5.455379 5.151846 2.988241 3.487389 6.746981 6.153630 6.576113 7.433396 7.195702 7.404981 5.112851 8.824953 6.541085 9.581211 6.305535 11.030736 4.841222 4.383400 4.201142 2.915432 3.172566 2.141051 1.093859 7.024974 8.078547 7.098544 8.426600 7.535192 4.711060 4.655682 5.183918 9.413262 6.737353 6.941930 1.765008 0.000000 10.358136 12.299430 12.116041 12.756817 4.884050 5.745171 3.889183 2.457395 6.869270 6.853592 7.029922 8.122302 7.617631 7.622462 5.681125 9.505881 6.985155 10.430233 6.347272 11.841253 4.868876 4.041081 4.575353 3.412771 2.661029 2.147141 1.088835 7.920312 8.339589 7.073131 8.609478 7.844046 5.525828 4.918209 5.857453 9.925600 6.965881 6.729284 1.774307 1.770812 0.000000 C17H14ClF7O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1541,-1.8743,-1.1065;-6.4752,.1293,-1.235;-5.9292,1.2072,.5722;-6.4522,-.9002,.6745;3.0571,2.2461,1.066;3.3452,-2.4759,1.2931;4.7195,-2.4963,-.9981;4.4138,2.2215,-1.2326;1.0192,.5173,2.2324;.4287,-1.3073,1.041;-.9161,1.225,-.4595;-1.9142,.1401,-.0547;-.925,.6839,.9651;-1.3763,2.6564,-.6492;.1939,.8164,-1.4099;-3.3376,.4309,.1188;.2008,-.1699,1.4034;-4.3528,-.3368,-.2795;2.3177,-.0778,2.5119;-5.7915,.0278,-.0654;3.1572,-.1111,1.2631;3.466,1.0571,.5745;3.6065,-1.2965,.6925;4.3173,-1.3061,-.4973;4.169,1.0413,-.6197;4.6204,-.1418,-1.1952;5.3766,-.1798,-2.4916;-1.6727,-.8452,-.4336;-1.2934,1.3692,1.7185;-.5196,3.3304,-.5578;-2.1233,2.9615,.0846;-1.8012,2.7847,-1.6495;.4902,-.2258,-1.287;1.0759,1.4447,-1.2487;-.1386,.9566,-2.4423;-3.6028,1.3559,.6187;2.1895,-1.0747,2.9276;2.7536,.5783,3.2623;6.2483,-.8314,-2.4065;4.7406,-.5767,-3.2881;5.7075,.8168,-2.7793; 0.3451400 0.0703666 0.0681495 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= 686 RedAO= T EigKep= 1.34D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 8.82D-07 NBFU= 685 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= 696 696 696 696 696 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25769950216 -1966.25769950168 0.000000000479 -1966.25769950 2 1.959959587726e+03 -1.018493446951e+04 3.485490487436e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12772 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 6.14D-14 1.00D-09 XBig12= 2.15D+02 5.81D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.14D-14 1.00D-09 XBig12= 5.68D+01 1.66D+00. 123 vectors produced by pass 2 Test12= 6.14D-14 1.00D-09 XBig12= 7.21D-01 7.04D-02. 123 vectors produced by pass 3 Test12= 6.14D-14 1.00D-09 XBig12= 4.95D-03 4.17D-03. 123 vectors produced by pass 4 Test12= 6.14D-14 1.00D-09 XBig12= 1.45D-05 3.32D-04. 113 vectors produced by pass 5 Test12= 6.14D-14 1.00D-09 XBig12= 2.50D-08 1.45D-05. 56 vectors produced by pass 6 Test12= 6.14D-14 1.00D-09 XBig12= 3.73D-11 5.16D-07. 3 vectors produced by pass 7 Test12= 6.14D-14 1.00D-09 XBig12= 5.50D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 9.88D-15 Solved reduced A of dimension 787 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.780 10.825 315.275 -20.410 10.236 290.724 303.780 11.124 355.520 -22.201 15.252 309.035 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT131033.700S 2023-05-13T04:05:33.000 -101.57315 -24.73084 -24.72447 -24.72447 -24.71591 -24.71567 -24.71347 -24.71343 -19.18273 -19.12947 -10.44869 -10.32016 -10.28702 -10.28612 -10.28258 -10.28180 -10.25684 -10.24869 -10.21961 -10.21826 -10.21344 -10.21136 -10.20014 -10.19967 -10.17638 -10.16088 -10.15976 -9.48758 -7.25231 -7.24227 -7.24206 -1.33288 -1.26105 -1.26044 -1.24716 -1.24656 -1.24614 -1.24072 -1.12316 -1.03788 -0.91034 -0.90615 -0.89159 -0.82542 -0.79710 -0.77763 -0.76722 -0.75076 -0.73263 -0.70661 -0.69437 -0.66596 -0.66005 -0.64697 -0.62802 -0.61330 -0.61106 -0.59256 -0.58490 -0.57609 -0.56593 -0.55629 -0.55355 -0.54544 -0.52309 -0.52197 -0.51295 -0.50240 -0.49823 -0.49511 -0.49017 -0.48843 -0.47916 -0.47782 -0.47298 -0.46521 -0.45952 -0.45266 -0.44974 -0.44807 -0.44350 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1.92803 1.93404 1.96215 1.96540 1.98666 1.99925 2.00264 2.01858 2.03126 2.04406 2.05348 2.06047 2.07380 2.08797 2.10350 2.10641 2.11555 2.12612 2.13710 2.14240 2.15826 2.16656 2.17772 2.18731 2.19356 2.21327 2.21593 2.23308 2.23930 2.25235 2.25467 2.27076 2.28725 2.30708 2.31991 2.33608 2.34760 2.36212 2.39618 2.39711 2.40895 2.42289 2.43713 2.45766 2.47084 2.48458 2.49638 2.50546 2.52743 2.53330 2.53886 2.54347 2.55338 2.57119 2.57642 2.58824 2.59355 2.60143 2.63711 2.64414 2.66161 2.67521 2.68202 2.69524 2.70852 2.72384 2.72995 2.73384 2.74690 2.75174 2.76171 2.77950 2.80028 2.82330 2.83251 2.83793 2.85410 2.87397 2.88380 2.88984 2.89397 2.89892 2.90954 2.92705 2.93587 2.95306 2.95918 2.98471 2.99186 3.00149 3.01626 3.03468 3.05167 3.07528 3.08220 3.09158 3.09952 3.12599 3.14545 3.15421 3.17036 3.18059 3.19281 3.21568 3.23683 3.23995 3.25432 3.26849 3.27754 3.35292 3.37310 3.42176 3.44775 3.46586 3.52396 3.56844 3.62034 3.62832 3.65312 3.69803 3.70215 3.72613 3.73340 3.73740 3.75218 3.75732 3.76398 3.76740 3.77018 3.77468 3.77748 3.78108 3.78362 3.79726 3.80744 3.81101 3.82833 3.83362 3.83974 3.84495 3.85321 3.85773 3.89532 3.90477 3.91057 3.91707 3.93526 3.94185 3.98384 3.98557 3.99090 4.00028 4.01071 4.03034 4.05653 4.10136 4.13023 4.15018 4.15196 4.17823 4.18295 4.19055 4.23787 4.32053 4.38483 4.53259 4.55082 4.69013 4.79215 4.81349 4.89223 4.89748 4.91714 4.92973 4.95530 5.10531 5.12637 5.27139 5.38996 5.65134 5.88828 6.28885 6.31818 6.33038 6.33375 6.34864 6.35437 6.36314 6.37688 6.38377 6.39995 6.40961 6.43919 6.45362 6.50165 6.53520 6.60511 6.70049 6.73306 6.74682 6.81924 6.82975 9.80101 23.44569 23.46113 23.61941 23.79063 23.82596 23.84488 23.87365 23.89152 23.90983 23.96341 23.97560 24.00269 24.00694 24.01210 24.04859 24.12266 24.19662 25.86236 26.16445 26.61072 49.92393 50.01340 66.73193 66.75005 66.78469 66.79978 66.80532 66.81745 66.85133 215.79967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.392242 -0.099124 -0.159837 -0.100796 -0.199848 -0.215579 -0.218717 -0.218901 -0.010323 -0.346025 0.062116 0.592812 -0.631720 -0.547425 -0.555041 -0.561046 0.129871 -0.376290 -0.468569 0.485104 1.291325 -0.149125 -0.553608 -0.448862 -0.474187 1.126481 -0.366929 0.200046 0.214180 0.169752 0.155212 0.168749 0.149437 0.180253 0.174005 0.199683 0.209893 0.234609 0.186072 0.204113 0.175998 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C 0.392242 -0.099124 -0.159837 -0.100796 -0.199848 -0.215579 -0.218717 -0.218901 -0.010323 -0.346025 0.062116 0.792858 -0.417541 -0.053712 -0.051345 -0.361363 0.129871 -0.376290 -0.024067 0.485104 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178.5501 191.1651 195.3605 204.5134 219.4881 230.8447 252.6895 256.9405 279.0723 288.5199 298.8440 311.7218 324.6150 340.1443 351.1943 363.9710 372.5206 398.2042 406.4241 414.5306 446.1174 452.9877 456.3227 480.7608 491.9797 539.7395 556.2939 567.6080 593.0900 615.2875 640.7407 651.2302 672.9225 681.0267 704.4582 713.7690 732.9790 751.8824 768.0826 837.1422 886.9567 896.8742 909.7248 934.9954 938.0626 958.8675 979.5177 985.3260 1004.0411 1026.3472 1045.2542 1045.4330 1054.1816 1071.5233 1074.7452 1094.9395 1098.6457 1105.4598 1110.1520 1129.3501 1161.7004 1189.8552 1246.8595 1269.2815 1270.3102 1286.0785 1308.5375 1336.8289 1337.7714 1380.2021 1393.3536 1401.7052 1414.0475 1414.9138 1422.6786 1455.5607 1456.6531 1468.1905 1472.6785 1478.3769 1484.1800 1489.7179 1496.6561 1501.4856 1504.3044 1631.4352 1687.7814 1696.5505 1709.8049 3024.9675 3028.9229 3043.2460 3083.2218 3085.5483 3102.3889 3108.5326 3115.5863 3117.9200 3143.1503 3164.9769 3174.6189 3178.2057 3187.8553 1.0432 7.7989 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oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/water/C #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 Tefluthrin-trans/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 686 A 686 1101 713 106 106 2773.2556946258 41 41 41 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 -0.0476930155 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.068996 0.000000 3.932571 2.173969 0.000000 3.066358 2.169486 2.173739 0.000000 8.584796 10.031990 9.059652 10.023985 0.000000 7.896728 10.469880 10.004978 9.942587 4.736266 0.000000 8.896026 11.500967 11.383232 11.408499 5.432756 2.671823 0.000000 9.497421 11.088243 10.548253 11.465360 2.669327 5.439432 4.733550 0.000000 6.605338 8.266778 7.177234 7.762648 2.915867 3.905366 5.762834 5.141459 0.000000 5.092654 7.410003 6.853152 6.902734 4.419881 3.151994 4.897218 5.788168 2.257659 0.000000 4.528672 5.718899 5.118240 6.037516 4.376791 5.909908 6.774847 5.477135 3.390090 3.236115 0.000000 3.190792 4.711263 4.201436 4.712513 5.514093 6.026717 7.200505 6.764922 3.738707 2.963904 1.528769 0.000000 4.611128 5.996041 5.046796 5.757077 4.278793 5.322291 6.769698 5.974768 2.326775 2.408958 1.523937 1.521220 0.000000 5.334065 5.720835 4.931620 6.337699 4.771353 7.239190 7.989475 5.835731 4.314857 4.671771 1.515470 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0.3451400 0.0703666 0.0681495 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= 686 RedAO= T EigKep= 1.34D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 8.82D-07 NBFU= 685 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= 696 696 696 696 696 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25769950187 -1966.25769950200 -0.000000000130 -1966.25769950 2 1.959959587586e+03 -1.018493446824e+04 3.485490486305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 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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0.37276 0.37414 0.37750 0.37953 0.38275 0.38591 0.39130 0.39214 0.39495 0.40163 0.40220 0.40588 0.40974 0.41177 0.41555 0.42201 0.42626 0.43171 0.43572 0.43970 0.44278 0.44393 0.45712 0.46489 0.47295 0.47686 0.47928 0.48650 0.49173 0.49938 0.50072 0.51132 0.51679 0.52798 0.53084 0.54307 0.54608 0.55655 0.55984 0.56299 0.56576 0.56961 0.57708 0.58110 0.58331 0.59393 0.59844 0.60438 0.60851 0.61834 0.62352 0.62820 0.63976 0.64457 0.65127 0.65318 0.65365 0.66373 0.66502 0.67236 0.67545 0.67771 0.67999 0.68625 0.69051 0.69370 0.69927 0.70737 0.71144 0.71478 0.72106 0.72395 0.72992 0.73567 0.73973 0.74447 0.74876 0.75246 0.75867 0.76410 0.77132 0.77430 0.78601 0.79287 0.79713 0.79913 0.81522 0.81754 0.83398 0.84853 0.85275 0.86677 0.88183 0.88708 0.89414 0.89901 0.90012 0.90857 0.92349 0.92492 0.93586 0.94083 0.94735 0.95204 0.96048 0.96853 0.97131 0.97734 0.99672 1.00217 1.01112 1.01350 1.02916 1.03621 1.04547 1.06350 1.07281 1.07554 1.08108 1.08735 1.10131 1.10509 1.12053 1.13151 1.15170 1.15726 1.16321 1.17052 1.18411 1.19392 1.20938 1.22987 1.24827 1.26016 1.26840 1.28624 1.29426 1.29771 1.30815 1.33281 1.33537 1.34664 1.36113 1.36436 1.36971 1.38638 1.39451 1.40075 1.40470 1.40806 1.41427 1.41513 1.42337 1.42864 1.43185 1.43688 1.44115 1.44264 1.44673 1.46121 1.46407 1.46470 1.47108 1.47834 1.47934 1.48533 1.49279 1.49441 1.49668 1.50663 1.50754 1.52125 1.52431 1.52454 1.53759 1.55379 1.55639 1.56173 1.57238 1.57541 1.57689 1.57832 1.59100 1.59509 1.60650 1.62284 1.62677 1.63899 1.64940 1.65320 1.65860 1.66347 1.67590 1.68331 1.68571 1.69263 1.69828 1.70874 1.71772 1.72334 1.73308 1.73593 1.74243 1.74916 1.75276 1.75640 1.77949 1.79148 1.79328 1.79843 1.81395 1.82051 1.82757 1.84120 1.84959 1.85190 1.86040 1.86662 1.87472 1.88725 1.89755 1.90641 1.91507 1.92524 1.92803 1.93404 1.96215 1.96540 1.98666 1.99925 2.00264 2.01858 2.03126 2.04406 2.05348 2.06047 2.07380 2.08797 2.10350 2.10641 2.11555 2.12612 2.13710 2.14240 2.15826 2.16656 2.17772 2.18731 2.19356 2.21327 2.21593 2.23308 2.23930 2.25235 2.25467 2.27076 2.28725 2.30708 2.31991 2.33608 2.34760 2.36212 2.39618 2.39711 2.40895 2.42289 2.43713 2.45766 2.47084 2.48458 2.49638 2.50546 2.52743 2.53330 2.53886 2.54347 2.55338 2.57119 2.57642 2.58824 2.59355 2.60143 2.63711 2.64414 2.66161 2.67521 2.68202 2.69524 2.70852 2.72384 2.72995 2.73384 2.74690 2.75174 2.76171 2.77950 2.80028 2.82330 2.83251 2.83793 2.85410 2.87397 2.88380 2.88984 2.89397 2.89892 2.90954 2.92705 2.93587 2.95306 2.95918 2.98471 2.99186 3.00149 3.01626 3.03468 3.05167 3.07528 3.08220 3.09158 3.09952 3.12599 3.14545 3.15421 3.17036 3.18059 3.19281 3.21568 3.23683 3.23995 3.25432 3.26849 3.27754 3.35292 3.37310 3.42176 3.44775 3.46586 3.52396 3.56844 3.62034 3.62832 3.65312 3.69803 3.70215 3.72613 3.73340 3.73740 3.75218 3.75732 3.76398 3.76740 3.77018 3.77468 3.77748 3.78108 3.78362 3.79726 3.80744 3.81101 3.82833 3.83362 3.83974 3.84495 3.85321 3.85773 3.89532 3.90477 3.91057 3.91707 3.93526 3.94185 3.98384 3.98557 3.99090 4.00028 4.01071 4.03034 4.05653 4.10136 4.13023 4.15018 4.15196 4.17823 4.18295 4.19055 4.23787 4.32053 4.38483 4.53259 4.55082 4.69013 4.79215 4.81349 4.89223 4.89748 4.91714 4.92973 4.95530 5.10531 5.12637 5.27139 5.38996 5.65134 5.88828 6.28885 6.31818 6.33038 6.33375 6.34864 6.35437 6.36314 6.37688 6.38377 6.39995 6.40961 6.43919 6.45362 6.50165 6.53520 6.60511 6.70049 6.73306 6.74682 6.81924 6.82975 9.80101 23.44569 23.46113 23.61941 23.79063 23.82596 23.84488 23.87365 23.89152 23.90983 23.96341 23.97560 24.00269 24.00694 24.01210 24.04859 24.12266 24.19662 25.86236 26.16445 26.61072 49.92393 50.01340 66.73193 66.75005 66.78469 66.79978 66.80532 66.81745 66.85133 215.79967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.392242 -0.099124 -0.159837 -0.100796 -0.199848 -0.215579 -0.218717 -0.218901 -0.010323 -0.346025 0.062116 0.592811 -0.631720 -0.547425 -0.555041 -0.561046 0.129871 -0.376290 -0.468569 0.485104 1.291325 -0.149125 -0.553608 -0.448862 -0.474187 1.126481 -0.366929 0.200046 0.214180 0.169752 0.155212 0.168749 0.149437 0.180253 0.174005 0.199683 0.209893 0.234609 0.186072 0.204113 0.175998 -0.00000 5.2334 4.6521 -0.0227 7.0022 -180.3199 -175.3666 -149.2965 -6.8502 -6.2725 1.8135 -11.9923 -7.0389 19.0311 -6.8502 -6.2725 1.8135 283.6592 12.0427 19.0022 -64.8864 32.1358 -2.4770 39.7189 -3.7867 -3.8013 -0.0348 -15169.5204 -1994.6498 -1503.7086 -111.6199 -268.1075 11.9965 19.3484 -6.3751 -2.5091 -2907.5647 -2488.0560 -599.8240 30.3525 15.3950 -17.8522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-321 VALENTIN 2023-05-13T00:00:00.000 0 Wavefunction Tefluthrin-trans/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.2576995 RMSD=3.341e-10 Dipole=-1.988647,-1.7773434,0.689649 Quadrupole=-8.4277113,-3.8717895,12.2995009,-3.1257293,6.4825588,5.7099286 PG=C01 [X(C17H14Cl1F7O2)] 0 4.0634931824 1.4016682078 -1.7919139153 0 6.4569186165 -0.4423289986 -1.2534660568 0 5.9706308248 -0.822833349 0.8309722341 0 6.4150368381 1.1982479247 0.1654851488 0 -2.9646537055 -1.9001025699 1.8689850418 0 -3.4277886863 2.5818207449 0.4095042866 0 -4.8256164986 1.7419376871 -1.7069342649 0 -4.3451186667 -2.7381898519 -0.2563927019 0 -0.9812434993 0.1938967234 2.2973911836 0 -0.4722063723 1.4923542184 0.5220281024 0 0.9512894339 -1.3645377018 -0.0111380995 0 1.9120321932 -0.1757621993 -0.041462389 0 0.9546312765 -0.351712427 1.1275269183 0 1.4630645075 -2.7544213327 0.3097366131 0 -0.183068584 -1.3561976974 -1.0187570404 0 3.3470986378 -0.3408252052 0.1911257746 0 -0.1978779341 0.5662787234 1.2596319618 0 4.3285000299 0.2663829971 -0.4772669396 0 -2.2982616942 0.8083130822 2.3770568697 0 5.7820737698 0.0472522228 -0.1808607489 0 -3.1512488966 0.3683910314 1.2176298566 0 -3.4230281304 -0.9774858317 0.9965660187 0 -3.6507471433 1.2582848006 0.2735052232 0 -4.3736735109 0.8212685002 -0.8252860476 0 -4.1385423048 -1.410011238 -0.1087473788 0 -4.64002344 -0.5241249236 -1.0565448445 0 -5.4105236637 -0.9739463184 -2.2640078378 0 1.6296727799 0.601982224 -0.7401451452 0 1.3563560886 -0.7119263319 2.0666531812 0 0.6332405143 -3.3783017843 0.6544773568 0 2.2285529445 -2.7546180498 1.0866507081 0 1.8820252926 -3.2170213248 -0.5891294851 0 -0.5170344597 -0.3484006707 -1.2674920576 0 -1.0390678682 -1.9133510161 -0.6245578872 0 0.1437219588 -1.8442495496 -1.9413337251 0 3.6520096668 -1.0183624164 0.9808772138 0 -2.2033333845 1.8914574767 2.4082347355 0 -2.7013945939 0.4489925602 3.3214919049 0 -6.3051727699 -0.3625095995 -2.3959842358 0 -4.7981958957 -0.8668168037 -3.164065925 0 -5.7066582263 -2.0176024684 -2.1710084695 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0635,1.4017,-1.7919;6.4569,-.4423,-1.2535;5.9706,-.8228,.831;6.415,1.1982,.1655;-2.9647,-1.9001,1.869;-3.4278,2.5818,.4095;-4.8256,1.7419,-1.7069;-4.3451,-2.7382,-.2564;-.9812,.1939,2.2974;-.4722,1.4924,.522;.9513,-1.3645,-.0111;1.912,-.1758,-.0415;.9546,-.3517,1.1275;1.4631,-2.7544,.3097;-.1831,-1.3562,-1.0188;3.3471,-.3408,.1911;-.1979,.5663,1.2596;4.3285,.2664,-.4773;-2.2983,.8083,2.3771;5.7821,.0473,-.1809;-3.1512,.3684,1.2176;-3.423,-.9775,.9966;-3.6507,1.2583,.2735;-4.3737,.8213,-.8253;-4.1385,-1.41,-.1087;-4.64,-.5241,-1.0565;-5.4105,-.9739,-2.264;1.6297,.602,-.7401;1.3564,-.7119,2.0667;.6332,-3.3783,.6545;2.2286,-2.7546,1.0867;1.882,-3.217,-.5891;-.517,-.3484,-1.2675;-1.0391,-1.9134,-.6246;.1437,-1.8442,-1.9413;3.652,-1.0184,.9809;-2.2033,1.8915,2.4082;-2.7014,.449,3.3215;-6.3052,-.3625,-2.396;-4.7982,-.8668,-3.1641;-5.7067,-2.0176,-2.171; oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/water/C #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 Tefluthrin-trans/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 686 A 686 1101 713 106 106 2773.2556946258 41 41 41 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 -0.0476930155 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.068996 0.000000 3.932571 2.173969 0.000000 3.066358 2.169486 2.173739 0.000000 8.584796 10.031990 9.059652 10.023985 0.000000 7.896728 10.469880 10.004978 9.942587 4.736266 0.000000 8.896026 11.500967 11.383232 11.408499 5.432756 2.671823 0.000000 9.497421 11.088243 10.548253 11.465360 2.669327 5.439432 4.733550 0.000000 6.605338 8.266778 7.177234 7.762648 2.915867 3.905366 5.762834 5.141459 0.000000 5.092654 7.410003 6.853152 6.902734 4.419881 3.151994 4.897218 5.788168 2.257659 0.000000 4.528672 5.718899 5.118240 6.037516 4.376791 5.909908 6.774847 5.477135 3.390090 3.236115 0.000000 3.190792 4.711263 4.201436 4.712513 5.514093 6.026717 7.200505 6.764922 3.738707 2.963904 1.528769 0.000000 4.611128 5.996041 5.046796 5.757077 4.278793 5.322291 6.769698 5.974768 2.326775 2.408958 1.523937 1.521220 0.000000 5.334065 5.720835 4.931620 6.337699 4.771353 7.239190 7.989475 5.835731 4.314857 4.671771 1.515470 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0.3451400 0.0703666 0.0681495 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= 686 RedAO= T EigKep= 1.34D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 8.82D-07 NBFU= 685 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= 696 696 696 696 696 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25769950187 -1966.25769950179 0.000000000074 -1966.25769950 2 1.959959587586e+03 -1.018493446824e+04 3.485490486305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 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 5.0859 243.78 0.0255 0.000 104 109 0.20076 104 111 0.21765 105 107 0.23288 106 107 0.55724 106 108 -0.11055 -1966.07079439 2 Singlet-A 5.5013 225.37 0.0270 0.000 105 107 0.36029 105 108 -0.16451 106 108 0.49804 106 109 0.21787 3 Singlet-A 5.5255 224.38 0.1365 0.000 105 107 0.43796 105 108 -0.12485 106 107 -0.28183 106 108 -0.38988 106 110 0.11964 4 Singlet-A 5.5820 222.11 0.2719 0.000 103 108 0.10113 104 108 -0.13259 105 107 0.25614 105 108 0.55564 105 109 0.16986 105 111 -0.10710 106 110 -0.13954 5 Singlet-A 5.6146 220.83 0.1222 0.000 102 108 0.12414 102 109 0.13116 102 111 -0.12364 103 108 -0.15691 103 109 -0.12957 103 111 0.11923 104 107 -0.21400 104 108 0.38591 104 109 0.18626 104 111 -0.16353 105 107 -0.12997 105 108 0.12870 106 109 0.13845 106 110 -0.22804 6 Singlet-A 5.6423 219.74 0.0470 0.000 104 107 -0.11028 104 108 0.15749 105 108 0.23203 105 110 0.19765 106 108 0.22151 106 109 -0.21056 106 110 0.47957 7 Singlet-A 5.7603 215.24 0.0651 0.000 104 107 0.57190 104 108 0.22716 105 107 0.10389 106 109 -0.20906 106 110 -0.12254 8 Singlet-A 5.8456 212.10 0.0154 0.000 102 108 -0.13925 102 109 -0.12481 102 111 0.11499 103 109 0.14914 103 111 -0.11367 104 108 0.25169 104 110 -0.26266 104 112 0.11982 105 108 -0.10579 105 109 0.16780 105 110 0.28829 105 111 -0.16707 105 112 0.22581 106 111 0.11555 106 112 -0.11821 9 Singlet-A 5.8631 211.47 0.0028 0.000 104 108 -0.17196 104 110 0.10322 104 112 0.13438 105 109 -0.21001 105 112 0.50147 106 112 -0.24794 10 Singlet-A 5.8852 210.67 0.0227 0.000 103 108 -0.18153 104 107 -0.11981 104 109 -0.22977 104 110 0.43986 105 108 -0.11650 105 109 0.31736 105 111 -0.11545 105 112 0.11674 106 109 -0.10293 106 111 0.15707 PT53929.900S 2023-05-13T04:44:25.000 -101.57315 -24.73084 -24.72447 -24.72447 -24.71591 -24.71567 -24.71347 -24.71343 -19.18273 -19.12947 -10.44869 -10.32016 -10.28702 -10.28612 -10.28258 -10.28180 -10.25684 -10.24869 -10.21961 -10.21826 -10.21344 -10.21136 -10.20014 -10.19967 -10.17638 -10.16088 -10.15976 -9.48758 -7.25231 -7.24227 -7.24206 -1.33288 -1.26105 -1.26044 -1.24716 -1.24656 -1.24614 -1.24072 -1.12316 -1.03788 -0.91034 -0.90615 -0.89159 -0.82542 -0.79710 -0.77763 -0.76722 -0.75076 -0.73263 -0.70661 -0.69437 -0.66596 -0.66005 -0.64697 -0.62802 -0.61330 -0.61106 -0.59256 -0.58490 -0.57609 -0.56593 -0.55629 -0.55355 -0.54544 -0.52309 -0.52197 -0.51295 -0.50240 -0.49823 -0.49511 -0.49017 -0.48843 -0.47916 -0.47782 -0.47298 -0.46521 -0.45952 -0.45266 -0.44974 -0.44807 -0.44350 -0.43830 -0.42968 -0.42888 -0.42409 -0.42218 -0.41900 -0.40947 -0.40734 -0.40024 -0.39148 -0.39079 -0.38573 -0.38297 -0.37955 -0.37246 -0.35957 -0.35295 -0.33623 -0.33169 -0.32709 -0.30685 -0.29197 -0.26895 -0.26222 -0.25933 -0.04172 -0.03964 -0.01982 -0.01787 -0.01531 -0.00660 0.01131 0.01502 0.01764 0.02627 0.02859 0.03254 0.04039 0.04451 0.04509 0.04896 0.05244 0.05642 0.06006 0.06301 0.06410 0.06689 0.07270 0.07333 0.07950 0.08186 0.08334 0.08926 0.09189 0.09592 0.09895 0.10293 0.10390 0.10708 0.11339 0.11554 0.11699 0.12035 0.12386 0.12731 0.12936 0.13313 0.13401 0.13834 0.14051 0.14184 0.14547 0.14854 0.15083 0.15258 0.15641 0.15651 0.15967 0.16112 0.16562 0.16764 0.17184 0.17428 0.17654 0.18217 0.18262 0.18415 0.18626 0.18773 0.19358 0.19487 0.19760 0.20075 0.20417 0.20636 0.21147 0.21417 0.21810 0.21942 0.22087 0.22295 0.22975 0.23112 0.23196 0.23383 0.23811 0.24298 0.24631 0.24847 0.24941 0.25305 0.25405 0.25507 0.26245 0.26670 0.27022 0.27206 0.27444 0.27824 0.28457 0.28800 0.28853 0.29319 0.29609 0.29725 0.30187 0.30613 0.31017 0.31194 0.31680 0.32045 0.32504 0.32996 0.33232 0.33466 0.33700 0.33940 0.34131 0.34593 0.35044 0.35363 0.35530 0.35578 0.36061 0.36329 0.36713 0.36770 0.37276 0.37414 0.37750 0.37953 0.38275 0.38591 0.39130 0.39214 0.39495 0.40163 0.40220 0.40588 0.40974 0.41177 0.41555 0.42201 0.42626 0.43171 0.43572 0.43970 0.44278 0.44393 0.45712 0.46489 0.47295 0.47686 0.47928 0.48650 0.49173 0.49938 0.50072 0.51132 0.51679 0.52798 0.53084 0.54307 0.54608 0.55655 0.55984 0.56299 0.56576 0.56961 0.57708 0.58110 0.58331 0.59393 0.59844 0.60438 0.60851 0.61834 0.62352 0.62820 0.63976 0.64457 0.65127 0.65318 0.65365 0.66373 0.66502 0.67236 0.67545 0.67771 0.67999 0.68625 0.69051 0.69370 0.69927 0.70737 0.71144 0.71478 0.72106 0.72395 0.72992 0.73567 0.73973 0.74447 0.74876 0.75246 0.75867 0.76410 0.77132 0.77430 0.78601 0.79287 0.79713 0.79913 0.81522 0.81754 0.83398 0.84853 0.85275 0.86677 0.88183 0.88708 0.89414 0.89901 0.90012 0.90857 0.92349 0.92492 0.93586 0.94083 0.94735 0.95204 0.96048 0.96853 0.97131 0.97734 0.99672 1.00217 1.01112 1.01350 1.02916 1.03621 1.04547 1.06350 1.07281 1.07554 1.08108 1.08735 1.10131 1.10509 1.12053 1.13151 1.15170 1.15726 1.16321 1.17052 1.18411 1.19392 1.20938 1.22987 1.24827 1.26016 1.26840 1.28624 1.29426 1.29771 1.30815 1.33281 1.33537 1.34664 1.36113 1.36436 1.36971 1.38638 1.39451 1.40075 1.40470 1.40806 1.41427 1.41513 1.42337 1.42864 1.43185 1.43688 1.44115 1.44264 1.44673 1.46121 1.46407 1.46470 1.47108 1.47834 1.47934 1.48533 1.49279 1.49441 1.49668 1.50663 1.50754 1.52125 1.52431 1.52454 1.53759 1.55379 1.55639 1.56173 1.57238 1.57541 1.57689 1.57832 1.59100 1.59509 1.60650 1.62284 1.62677 1.63899 1.64940 1.65320 1.65860 1.66347 1.67590 1.68331 1.68571 1.69263 1.69828 1.70874 1.71772 1.72334 1.73308 1.73593 1.74243 1.74916 1.75276 1.75640 1.77949 1.79148 1.79328 1.79843 1.81395 1.82051 1.82757 1.84120 1.84959 1.85190 1.86040 1.86662 1.87472 1.88725 1.89755 1.90641 1.91507 1.92524 1.92803 1.93404 1.96215 1.96540 1.98666 1.99925 2.00264 2.01858 2.03126 2.04406 2.05348 2.06047 2.07380 2.08797 2.10350 2.10641 2.11555 2.12612 2.13710 2.14240 2.15826 2.16656 2.17772 2.18731 2.19356 2.21327 2.21593 2.23308 2.23930 2.25235 2.25467 2.27076 2.28725 2.30708 2.31991 2.33608 2.34760 2.36212 2.39618 2.39711 2.40895 2.42289 2.43713 2.45766 2.47084 2.48458 2.49638 2.50546 2.52743 2.53330 2.53886 2.54347 2.55338 2.57119 2.57642 2.58824 2.59355 2.60143 2.63711 2.64414 2.66161 2.67521 2.68202 2.69524 2.70852 2.72384 2.72995 2.73384 2.74690 2.75174 2.76171 2.77950 2.80028 2.82330 2.83251 2.83793 2.85410 2.87397 2.88380 2.88984 2.89397 2.89892 2.90954 2.92705 2.93587 2.95306 2.95918 2.98471 2.99186 3.00149 3.01626 3.03468 3.05167 3.07528 3.08220 3.09158 3.09952 3.12599 3.14545 3.15421 3.17036 3.18059 3.19281 3.21568 3.23683 3.23995 3.25432 3.26849 3.27754 3.35292 3.37310 3.42176 3.44775 3.46586 3.52396 3.56844 3.62034 3.62832 3.65312 3.69803 3.70215 3.72613 3.73340 3.73740 3.75218 3.75732 3.76398 3.76740 3.77018 3.77468 3.77748 3.78108 3.78362 3.79726 3.80744 3.81101 3.82833 3.83362 3.83974 3.84495 3.85321 3.85773 3.89532 3.90477 3.91057 3.91707 3.93526 3.94185 3.98384 3.98557 3.99090 4.00028 4.01071 4.03034 4.05653 4.10136 4.13023 4.15018 4.15196 4.17823 4.18295 4.19055 4.23787 4.32053 4.38483 4.53259 4.55082 4.69013 4.79215 4.81349 4.89223 4.89748 4.91714 4.92973 4.95530 5.10531 5.12637 5.27139 5.38996 5.65134 5.88828 6.28885 6.31818 6.33038 6.33375 6.34864 6.35437 6.36314 6.37688 6.38377 6.39995 6.40961 6.43919 6.45362 6.50165 6.53520 6.60511 6.70049 6.73306 6.74682 6.81924 6.82975 9.80101 23.44569 23.46113 23.61941 23.79063 23.82596 23.84488 23.87365 23.89152 23.90983 23.96341 23.97560 24.00269 24.00694 24.01210 24.04859 24.12266 24.19662 25.86236 26.16445 26.61072 49.92393 50.01340 66.73193 66.75005 66.78469 66.79978 66.80532 66.81745 66.85133 215.79967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.392242 -0.099124 -0.159837 -0.100796 -0.199848 -0.215579 -0.218717 -0.218901 -0.010323 -0.346025 0.062116 0.592811 -0.631720 -0.547425 -0.555041 -0.561046 0.129871 -0.376290 -0.468569 0.485104 1.291325 -0.149125 -0.553608 -0.448862 -0.474187 1.126481 -0.366929 0.200046 0.214180 0.169752 0.155212 0.168749 0.149437 0.180253 0.174005 0.199683 0.209893 0.234609 0.186072 0.204113 0.175998 -0.00000 5.2334 4.6521 -0.0227 7.0022 -180.3199 -175.3666 -149.2965 -6.8502 -6.2725 1.8135 -11.9923 -7.0389 19.0311 -6.8502 -6.2725 1.8135 283.6592 12.0427 19.0022 -64.8864 32.1358 -2.4770 39.7189 -3.7867 -3.8013 -0.0348 -15169.5204 -1994.6498 -1503.7086 -111.6199 -268.1075 11.9965 19.3484 -6.3751 -2.5091 -2907.5647 -2488.0560 -599.8240 30.3525 15.3950 -17.8522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-321 VALENTIN 2023-05-13T00:00:00.000 0 Electronic spectrum Tefluthrin-trans/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.2576995 RMSD=3.741e-10 PG=C01 [X(C17H14Cl1F7O2)] 0 4.0634931824 1.4016682078 -1.7919139153 0 6.4569186165 -0.4423289986 -1.2534660568 0 5.9706308248 -0.822833349 0.8309722341 0 6.4150368381 1.1982479247 0.1654851488 0 -2.9646537055 -1.9001025699 1.8689850418 0 -3.4277886863 2.5818207449 0.4095042866 0 -4.8256164986 1.7419376871 -1.7069342649 0 -4.3451186667 -2.7381898519 -0.2563927019 0 -0.9812434993 0.1938967234 2.2973911836 0 -0.4722063723 1.4923542184 0.5220281024 0 0.9512894339 -1.3645377018 -0.0111380995 0 1.9120321932 -0.1757621993 -0.041462389 0 0.9546312765 -0.351712427 1.1275269183 0 1.4630645075 -2.7544213327 0.3097366131 0 -0.183068584 -1.3561976974 -1.0187570404 0 3.3470986378 -0.3408252052 0.1911257746 0 -0.1978779341 0.5662787234 1.2596319618 0 4.3285000299 0.2663829971 -0.4772669396 0 -2.2982616942 0.8083130822 2.3770568697 0 5.7820737698 0.0472522228 -0.1808607489 0 -3.1512488966 0.3683910314 1.2176298566 0 -3.4230281304 -0.9774858317 0.9965660187 0 -3.6507471433 1.2582848006 0.2735052232 0 -4.3736735109 0.8212685002 -0.8252860476 0 -4.1385423048 -1.410011238 -0.1087473788 0 -4.64002344 -0.5241249236 -1.0565448445 0 -5.4105236637 -0.9739463184 -2.2640078378 0 1.6296727799 0.601982224 -0.7401451452 0 1.3563560886 -0.7119263319 2.0666531812 0 0.6332405143 -3.3783017843 0.6544773568 0 2.2285529445 -2.7546180498 1.0866507081 0 1.8820252926 -3.2170213248 -0.5891294851 0 -0.5170344597 -0.3484006707 -1.2674920576 0 -1.0390678682 -1.9133510161 -0.6245578872 0 0.1437219588 -1.8442495496 -1.9413337251 0 3.6520096668 -1.0183624164 0.9808772138 0 -2.2033333845 1.8914574767 2.4082347355 0 -2.7013945939 0.4489925602 3.3214919049 0 -6.3051727699 -0.3625095995 -2.3959842358 0 -4.7981958957 -0.8668168037 -3.164065925 0 -5.7066582263 -2.0176024684 -2.1710084695 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0635,1.4017,-1.7919;6.4569,-.4423,-1.2535;5.9706,-.8228,.831;6.415,1.1982,.1655;-2.9647,-1.9001,1.869;-3.4278,2.5818,.4095;-4.8256,1.7419,-1.7069;-4.3451,-2.7382,-.2564;-.9812,.1939,2.2974;-.4722,1.4924,.522;.9513,-1.3645,-.0111;1.912,-.1758,-.0415;.9546,-.3517,1.1275;1.4631,-2.7544,.3097;-.1831,-1.3562,-1.0188;3.3471,-.3408,.1911;-.1979,.5663,1.2596;4.3285,.2664,-.4773;-2.2983,.8083,2.3771;5.7821,.0473,-.1809;-3.1512,.3684,1.2176;-3.423,-.9775,.9966;-3.6507,1.2583,.2735;-4.3737,.8213,-.8253;-4.1385,-1.41,-.1087;-4.64,-.5241,-1.0565;-5.4105,-.9739,-2.264;1.6297,.602,-.7401;1.3564,-.7119,2.0667;.6332,-3.3783,.6545;2.2286,-2.7546,1.0867;1.882,-3.217,-.5891;-.517,-.3484,-1.2675;-1.0391,-1.9134,-.6246;.1437,-1.8442,-1.9413;3.652,-1.0184,.9809;-2.2033,1.8915,2.4082;-2.7014,.449,3.3215;-6.3052,-.3625,-2.396;-4.7982,-.8668,-3.1641;-5.7067,-2.0176,-2.171; oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/water/C #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 Tefluthrin-trans/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1187 A 1187 1737 1349 106 106 2773.2556946258 41 41 41 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 -0.0476930155 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.068996 0.000000 3.932571 2.173969 0.000000 3.066358 2.169486 2.173739 0.000000 8.584796 10.031990 9.059652 10.023985 0.000000 7.896728 10.469880 10.004978 9.942587 4.736266 0.000000 8.896026 11.500967 11.383232 11.408499 5.432756 2.671823 0.000000 9.497421 11.088243 10.548253 11.465360 2.669327 5.439432 4.733550 0.000000 6.605338 8.266778 7.177234 7.762648 2.915867 3.905366 5.762834 5.141459 0.000000 5.092654 7.410003 6.853152 6.902734 4.419881 3.151994 4.897218 5.788168 2.257659 0.000000 4.528672 5.718899 5.118240 6.037516 4.376791 5.909908 6.774847 5.477135 3.390090 3.236115 0.000000 3.190792 4.711263 4.201436 4.712513 5.514093 6.026717 7.200505 6.764922 3.738707 2.963904 1.528769 0.000000 4.611128 5.996041 5.046796 5.757077 4.278793 5.322291 6.769698 5.974768 2.326775 2.408958 1.523937 1.521220 0.000000 5.334065 5.720835 4.931620 6.337699 4.771353 7.239190 7.989475 5.835731 4.314857 4.671771 1.515470 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404.62252239999975 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0.3451400 0.0703666 0.0681495 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= 1187 RedAO= T EigKep= 1.10D-06 NBF= 1187 NBsUse= 1183 1.00D-06 EigRej= 8.94D-07 NBFU= 1183 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= 1296 1296 1296 1296 1296 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.26147104037 -1966.31052886724 -0.049057826866 -1966.35956180512 -0.049032937886 -1966.36039873006 -0.000836924937 -1966.36051325619 -0.000114526134 -1966.36051763849 -0.000004382292 -1966.36051862263 -0.000000984140 -1966.36051867436 -0.000000051729 -1966.36051867950 -0.000000005141 -1966.36051867959 -0.000000000090 -1966.36051867982 -0.000000000232 -1966.36051868 11 1.959462207275e+03 -1.018529283950e+04 3.486243418699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048841 LenY= 4241227691 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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9.08443 9.11601 9.11976 9.38678 10.07931 14.43934 14.44953 14.46399 14.49284 14.58042 14.69275 14.80411 14.95000 15.09589 15.22118 19.27693 19.27887 19.30348 19.31655 19.32016 19.33093 19.33811 19.33891 19.34071 19.34638 19.35071 19.35503 19.35956 19.36897 19.37277 19.37842 19.38640 19.38942 19.39066 19.41097 19.42270 19.43133 19.44802 19.44940 19.45451 19.48032 19.50334 19.52724 19.61390 19.67594 19.71380 19.79758 19.80589 19.83607 19.84938 24.11006 24.20419 24.33506 24.44209 24.44715 24.45816 24.46062 24.58737 24.68471 24.76803 24.97265 25.01488 25.15004 25.37999 25.41577 25.73777 25.77813 26.06157 26.74029 28.24924 50.24912 50.49426 66.95932 66.98467 67.01426 67.01630 67.02885 67.06015 67.06456 216.09762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.395511 -0.467431 -0.522126 -0.467723 -0.574485 -0.588192 -0.569049 -0.576523 -0.602333 -0.834674 0.291791 0.029335 -0.376492 -0.491293 -0.507169 0.232357 1.097615 -0.221153 -0.010038 1.391293 1.101243 0.044716 -0.029456 0.045303 -0.110835 1.098987 -0.386079 0.172970 0.148885 0.157059 0.163427 0.159219 0.161772 0.197389 0.153299 0.185285 0.182538 0.186736 0.175017 0.191835 0.162491 -0.00000 5.0557 4.6647 0.0340 6.8790 -178.7013 -173.8775 -148.6737 -6.6466 -6.1092 1.8626 -11.6171 -6.7933 18.4105 -6.6466 -6.1092 1.8626 272.3434 11.3877 19.5716 -62.0949 30.9482 -2.2883 37.3905 -3.3244 -3.2068 0.2009 -15039.4213 -1981.0509 -1502.8772 -105.2385 -257.9803 10.3001 18.9954 -2.0933 -1.8187 -2877.6102 -2475.0920 -596.3130 27.7147 13.1995 -16.9101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-321 VALENTIN 2023-05-13T00:00:00.000 0 Single Point Tefluthrin-trans/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.3605187 RMSD=8.804e-09 Dipole=-1.9183865,-1.7718435,0.710635 Quadrupole=-8.1629105,-3.7888564,11.9517669,-3.0270494,6.3085099,5.460852 PG=C01 [X(C17H14Cl1F7O2)] 0 4.0634931824 1.4016682078 -1.7919139153 0 6.4569186165 -0.4423289986 -1.2534660568 0 5.9706308248 -0.822833349 0.8309722341 0 6.4150368381 1.1982479247 0.1654851488 0 -2.9646537055 -1.9001025699 1.8689850418 0 -3.4277886863 2.5818207449 0.4095042866 0 -4.8256164986 1.7419376871 -1.7069342649 0 -4.3451186667 -2.7381898519 -0.2563927019 0 -0.9812434993 0.1938967234 2.2973911836 0 -0.4722063723 1.4923542184 0.5220281024 0 0.9512894339 -1.3645377018 -0.0111380995 0 1.9120321932 -0.1757621993 -0.041462389 0 0.9546312765 -0.351712427 1.1275269183 0 1.4630645075 -2.7544213327 0.3097366131 0 -0.183068584 -1.3561976974 -1.0187570404 0 3.3470986378 -0.3408252052 0.1911257746 0 -0.1978779341 0.5662787234 1.2596319618 0 4.3285000299 0.2663829971 -0.4772669396 0 -2.2982616942 0.8083130822 2.3770568697 0 5.7820737698 0.0472522228 -0.1808607489 0 -3.1512488966 0.3683910314 1.2176298566 0 -3.4230281304 -0.9774858317 0.9965660187 0 -3.6507471433 1.2582848006 0.2735052232 0 -4.3736735109 0.8212685002 -0.8252860476 0 -4.1385423048 -1.410011238 -0.1087473788 0 -4.64002344 -0.5241249236 -1.0565448445 0 -5.4105236637 -0.9739463184 -2.2640078378 0 1.6296727799 0.601982224 -0.7401451452 0 1.3563560886 -0.7119263319 2.0666531812 0 0.6332405143 -3.3783017843 0.6544773568 0 2.2285529445 -2.7546180498 1.0866507081 0 1.8820252926 -3.2170213248 -0.5891294851 0 -0.5170344597 -0.3484006707 -1.2674920576 0 -1.0390678682 -1.9133510161 -0.6245578872 0 0.1437219588 -1.8442495496 -1.9413337251 0 3.6520096668 -1.0183624164 0.9808772138 0 -2.2033333845 1.8914574767 2.4082347355 0 -2.7013945939 0.4489925602 3.3214919049 0 -6.3051727699 -0.3625095995 -2.3959842358 0 -4.7981958957 -0.8668168037 -3.164065925 0 -5.7066582263 -2.0176024684 -2.1710084695