Gaussian 16 GINC-HAMILTON23 ALCAMI Optimization Cyfluthrin CONF39 water EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.369,4.8223,1.07;-5.4082,4.2591,-.8874;4.4939,-2.5523,2.2635;.7528,.6957,-1.5534;.772,1.9303,.3088;2.7545,-3.6187,.5497;2.8567,-.018,-3.9939;-2.0641,.5726,.6419;-2.1996,2.0156,.2531;-1.3039,1.1019,-.5612;-3.1788,-.3991,.3397;-1.3422,.2591,1.9286;-3.4171,2.5431,-.3743;.1527,1.3088,-.518;-3.9799,3.7118,-.0944;2.1742,.7672,-1.5964;2.8236,-.1258,-.5677;2.5346,.3334,-2.9469;2.4658,-1.4673,-.507;3.7594,.392,.3149;3.0332,-2.2885,.4516;4.3439,-.4305,1.2664;3.9638,-1.753,1.3338;1.4388,-4.0199,.4814;.429,-3.3186,1.1262;1.1654,-5.1828,-.2215;-.8731,-3.7913,1.0534;-.1407,-5.6495,-.2762;-1.1647,-4.9547,.3527;-1.6706,2.7037,.9026;-1.6867,.7743,-1.5209;-3.9562,-.3327,1.1028;-3.6432,-.2312,-.6311;-2.7957,-1.421,.346;-.7982,-.6833,1.8477;-.6393,1.0322,2.23;-2.0709,.1505,2.7334;-3.9,1.9377,-1.1321;2.5234,1.7981,-1.4782;1.7445,-1.8788,-1.2043;4.0361,1.4368,.267;5.072,-.0413,1.9656;.6495,-2.4172,1.6844;1.9649,-5.7177,-.718;-1.6615,-3.2452,1.5552;-.3564,-6.5577,-.8235;-2.1821,-5.3179,.3002; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491481/Gau-32649.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491481/" chk=opt-b3lyp-pople.chk #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 Cyfluthrin CONF39 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 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 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7211 1.7229 1.3357 1.3447 1.4239 1.2055 1.3626 1.3772 1.1504 1.5006 1.5183 1.5093 1.5083 1.5166 1.4678 1.0841 1.4718 1.0839 1.0913 1.0892 1.0914 1.0912 1.0874 1.0911 1.327 1.0834 1.5091 1.4635 1.0948 1.3897 1.3866 1.3839 1.0844 1.3869 1.0819 1.3896 1.3777 1.0819 1.3882 1.3861 1.3871 1.083 1.3881 1.0825 1.3891 1.0824 1.3881 1.0821 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.4805 118.4426 120.0351 117.6477 115.8247 120.5792 112.9843 122.0895 114.281 118.4806 114.5777 115.6407 121.4165 114.7921 118.9469 116.6695 114.7093 110.3006 113.2101 110.0239 108.067 107.6391 107.4023 110.7859 113.4566 109.2844 108.1986 107.5541 107.3415 125.3191 117.9 116.7803 122.2663 110.7918 126.9418 113.6211 124.0845 122.2938 112.283 104.9993 111.2509 110.345 110.261 107.4754 119.3541 120.2205 120.4231 119.8358 120.6303 119.5339 119.9763 120.3306 119.693 123.0428 117.8709 119.0541 119.1163 120.9094 119.9582 118.4958 119.9286 121.5755 121.6495 117.256 121.0582 119.0977 120.7821 120.1195 119.1886 120.1002 120.7111 120.5919 119.1796 120.2275 120.5254 119.3179 120.1539 119.5334 120.2136 120.2527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 7 7 18 18 16 16 6 6 -1 -2 178.9845 estimate D2E/DX2|estimate D2E/DX2 177.9877 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 2.6324 -177.2445 73.7241 -166.3565 -50.3948 -45.9059 136.1785 -41.4808 140.6859 2.4841 149.9636 -141.8135 5.666 -141.3873 3.8655 0.7841 146.0369 -81.8306 39.3953 159.5694 -150.989 -29.7631 90.411 64.0085 -174.7656 -54.5915 -146.6387 -24.7108 95.0285 -76.5101 45.4179 165.1571 66.6446 -171.4275 -51.6883 135.8739 -8.4547 -6.2632 -150.5918 139.2161 -41.0735 -149.6037 30.1066 -7.8566 171.8537 127.85 -52.0198 -162.4265 17.7037 -17.4293 162.7009 -0.0556 179.6397 -179.7688 -0.0735 52.3422 -127.11 -64.4177 116.1301 177.0093 -2.4429 -178.5872 1.3985 0.8639 -179.1505 179.407 -0.4895 -0.0393 -179.9358 -178.3779 -0.4858 1.6363 179.5285 -1.1476 -179.6859 178.7496 0.2112 -2.6982 177.2734 179.3005 -0.7278 -178.4836 1.5451 0.0689 -179.9023 -178.1892 1.4838 -0.4376 179.2353 177.757 -2.1123 -0.0899 -179.9592 0.4028 -179.9674 -179.2724 0.3574 0.6609 -179.9387 -179.4706 -0.0702 0.1569 179.9788 -179.469 0.3529 -0.6953 179.4828 179.9093 0.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 791 A 762 A 1222 791 2960.5222278603 47 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= 762 RedAO= T EigKep= 1.16D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 6.23D-07 NBFU= 761 Berny optimization. local minimum Step number 30 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00165 0.00193 0.00396 0.00610 0.00843 0.01508 0.01752 0.01911 0.01953 0.02046 0.02112 0.02228 0.02238 0.02241 0.02247 0.02249 0.02252 0.02258 0.02261 0.02274 0.02283 0.02297 0.02316 0.02323 0.02348 0.02359 0.02463 0.02484 0.02727 0.03071 0.03465 0.03861 0.04232 0.04396 0.05558 0.05583 0.05899 0.05943 0.06096 0.06843 0.07160 0.07845 0.09044 0.09770 0.10117 0.10432 0.12307 0.13376 0.15555 0.15866 0.15982 0.15991 0.15998 0.16001 0.16004 0.16006 0.16006 0.16013 0.16026 0.16035 0.16042 0.16091 0.16378 0.16755 0.18481 0.18818 0.20459 0.21830 0.21994 0.22068 0.22247 0.22451 0.23391 0.23454 0.24011 0.24145 0.24602 0.24991 0.25005 0.25037 0.25166 0.25346 0.25966 0.26261 0.28046 0.30704 0.31446 0.31534 0.31713 0.32791 0.33378 0.34399 0.34553 0.34671 0.34718 0.34881 0.35078 0.35230 0.35443 0.35495 0.35517 0.35564 0.35624 0.35676 0.35695 0.35747 0.35754 0.35774 0.35810 0.35900 0.36111 0.36427 0.36940 0.41472 0.43231 0.43387 0.43472 0.44066 0.45841 0.47614 0.47657 0.47811 0.47858 0.48179 0.48448 0.49279 0.51330 0.52672 0.55778 0.56204 0.63997 1.02768 1.34125 1.39093 -3.77970069e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30806 3.31298 2.56418 2.58280 2.73300 2.29293 2.60289 2.64756 2.18057 2.85960 2.89890 2.86597 2.86432 2.89374 2.77906 2.04724 2.78015 2.04506 2.06801 2.06115 2.06534 2.06535 2.05905 2.06726 2.51577 2.04834 2.86938 2.77275 2.06426 2.63586 2.63273 2.62723 2.04596 2.63399 2.04682 2.63703 2.61094 2.04630 2.63063 2.62468 2.63232 2.04718 2.63798 2.04704 2.63908 2.04738 2.63621 2.04836 2.04801 2.02400 2.05787 2.10039 2.04704 2.01898 2.09515 1.97948 2.14190 1.98996 2.06683 1.98369 2.02274 2.11978 2.00743 2.07451 2.04433 1.99610 1.91744 1.96930 1.91405 1.89094 1.88554 1.88443 1.92426 1.96476 1.90543 1.89309 1.88534 1.88902 2.19107 2.05785 2.03426 2.13422 1.92391 2.22500 1.98142 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-0.00015 -0.00007 -0.00010 -0.00004 -0.00004 -0.00001 -0.00001 0.00004 0.00007 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00005 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 3.30806 3.31298 2.56414 2.58280 2.73296 2.29293 2.60292 2.64754 2.18057 2.85961 2.89891 2.86598 2.86431 2.89371 2.77906 2.04724 2.78015 2.04506 2.06801 2.06115 2.06534 2.06535 2.05906 2.06726 2.51577 2.04834 2.86941 2.77277 2.06426 2.63585 2.63274 2.62723 2.04596 2.63399 2.04682 2.63703 2.61096 2.04630 2.63064 2.62469 2.63232 2.04718 2.63798 2.04704 2.63908 2.04738 2.63621 2.04836 2.04801 2.02400 2.05788 2.10039 2.04703 2.01899 2.09516 1.97948 2.14189 1.98996 2.06685 1.98370 2.02273 2.11977 2.00742 2.07451 2.04434 1.99609 1.91744 1.96930 1.91405 1.89094 1.88555 1.88443 1.92425 1.96476 1.90543 1.89309 1.88535 1.88903 2.19107 2.05785 2.03426 2.13422 1.92392 2.22500 1.98142 2.17037 2.13139 1.96236 1.83608 1.91773 1.94324 1.91972 1.88159 2.08558 2.08959 2.10790 2.09045 2.10567 2.08701 2.08906 2.09965 2.09446 2.15760 2.05299 2.07169 2.07635 2.12378 2.08292 2.06666 2.08576 2.13072 2.10094 2.05659 2.12452 2.07469 2.09303 2.11545 2.07438 2.08769 2.12112 2.10064 2.08367 2.09887 2.10037 2.08496 2.09783 2.09175 2.09522 2.09621 3.13358 3.10652 0.03961 -3.09205 1.36989 -2.79549 -0.77442 -0.60821 2.57969 -0.98742 2.20474 0.04375 2.63925 -2.48861 0.10688 -2.46309 0.06771 0.01443 2.54522 -1.47401 0.63796 2.73926 -2.68187 -0.56990 1.53140 1.08018 -3.09103 -0.98974 -2.63430 -0.51782 1.58037 -1.41588 0.70059 2.79878 1.07556 -3.09115 -0.99296 2.35651 -0.16148 -0.10768 -2.62566 2.46125 -0.67913 -2.57436 0.56845 -0.12488 3.01792 2.23419 -0.89681 -2.83468 0.31750 -0.30024 2.85194 0.00076 -3.14006 3.14115 0.00033 0.72355 -2.43353 -1.33181 1.79428 2.86675 -0.29034 3.13615 -0.01654 0.01022 3.14072 -3.11926 0.02738 0.00663 -3.12991 -3.11464 -0.01982 0.03792 3.13275 -0.01331 -3.13701 3.12325 -0.00045 -0.03978 3.11088 -3.13742 0.01324 -3.12902 0.00341 -0.00490 3.12753 -3.09517 0.05093 -0.00616 3.13995 3.09105 -0.05352 0.00075 3.13936 0.00559 -3.13833 -3.14058 -0.00132 0.00527 3.13973 -3.13329 0.00118 0.00028 -3.14101 -3.13896 0.00294 -0.00579 3.13549 -3.14020 0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000469 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.362868e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7505 1.7532 1.3569 1.3668 1.4462 1.2134 1.3774 1.401 1.1539 1.5132 1.534 1.5166 1.5157 1.5313 1.4706 1.0834 1.4712 1.0822 1.0943 1.0907 1.0929 1.0929 1.0896 1.0939 1.3313 1.0839 1.5184 1.4673 1.0924 1.3948 1.3932 1.3903 1.0827 1.3938 1.0831 1.3955 1.3817 1.0829 1.3921 1.3889 1.393 1.0833 1.396 1.0832 1.3965 1.0834 1.395 1.0839 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 115.9664 117.9074 120.3436 117.2867 115.6792 120.043 113.4156 122.7217 114.0165 118.4207 113.657 115.8945 121.4543 115.0171 118.8604 117.1316 114.368 109.8615 112.8327 109.6671 108.3428 108.0336 107.9699 110.2518 112.5727 109.173 108.4662 108.0222 108.233 125.539 117.9063 116.5547 122.2819 110.2322 127.4831 113.5271 124.353 122.1199 112.432 105.1993 109.8771 111.3425 109.9915 107.8082 119.4942 119.7259 120.7739 119.7749 120.6453 119.5768 119.6945 120.3018 120.0031 123.6209 117.6297 118.6976 118.9654 121.684 119.3427 118.4104 119.5049 122.0826 120.3753 117.8324 121.7265 118.8702 119.9231 121.2062 118.8531 119.6155 121.5312 120.3581 119.3861 120.2557 120.3421 119.4598 120.1969 119.8484 120.047 120.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 7 18 16 6 -1 179.5397 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 2.2679 -177.1638 78.4939 -160.1629 -44.3638 -34.8618 147.7924 -56.5664 126.3322 2.5049 151.2186 -142.5894 6.1243 -141.1248 3.8807 0.8246 145.8301 -84.4613 36.5459 156.9413 -153.6677 -32.6605 87.7349 61.8837 -177.1091 -56.7138 -150.9336 -29.6684 90.5489 -81.1225 40.1427 160.36 61.6247 -177.1101 -56.8928 135.0166 -9.2524 -6.1698 -150.4388 141.0201 -38.9111 -147.4998 32.569 -7.1568 172.912 128.0079 -51.3867 -162.4174 18.1881 -17.2058 163.3997 0.0432 -179.9133 179.9753 0.0188 41.4631 -139.4227 -76.3008 102.8134 164.2564 -16.6294 179.6908 -0.945 0.5862 179.9504 -178.7229 1.565 0.3797 -179.3324 -178.4544 -1.1353 2.1745 179.4936 -0.7634 -179.7375 178.9496 -0.0245 -2.2819 178.2375 -179.7622 0.7572 -179.2781 0.197 -0.2796 179.1955 -177.3393 2.92 -0.353 179.9063 177.1035 -3.0672 0.0435 179.8729 0.3201 -179.814 -179.9426 -0.0768 0.3016 179.8926 -179.5244 0.0667 0.0163 -179.9665 -179.8484 0.1688 -0.3321 179.6507 -179.9201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0547254105 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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7.202790 2.182822 1.084056 2.200676 3.495544 2.671455 2.169457 2.699655 2.709791 4.977767 5.510492 6.174210 6.041020 5.930845 6.874041 6.791964 7.196893 7.419731 6.381804 8.455992 6.545521 8.573626 7.694781 0.000000 5.091953 5.137521 7.974199 2.441042 3.275498 6.581013 5.233242 2.204633 2.225012 1.083905 2.657998 3.504676 2.727086 2.162139 3.990244 3.861738 4.696996 4.477480 4.826619 5.759930 5.962367 6.751978 6.816519 6.063180 5.313719 6.731304 5.304088 6.723479 6.050149 3.097722 0.000000 5.188342 5.210933 8.813479 5.503388 5.301546 7.492417 8.514156 2.147505 3.053118 3.444008 1.091309 2.804462 3.277525 4.712097 4.217959 6.788045 6.985564 7.679426 6.717131 7.789480 7.287066 8.302272 8.049613 6.564058 5.305329 7.176907 4.633563 6.687924 5.451435 3.805703 3.641324 0.000000 5.339114 4.831545 8.943069 4.586376 5.004896 7.334803 7.321429 2.181737 2.813144 2.693400 1.089188 3.476637 2.795262 4.097949 3.993549 5.980944 6.467965 6.621726 6.234021 7.488801 7.069640 8.211843 8.002686 6.435687 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0.2116300 0.0735551 0.0639282 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= 757 757 757 757 757 MxSgAt= 47 MxSgA2= 47. 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= 762 RedAO= T EigKep= 1.22D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.66D-07 NBFU= 761 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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 -5.69046399e-01 1.37962244e+00 -5.59658106e-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 42 43 44 45 46 47 17 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005509215 0.009718012 0.010470934 -0.012644328 0.004022866 -0.007275970 0.006381722 -0.008621150 0.010391704 -0.007998791 -0.005925931 -0.009892250 0.007115958 0.008116051 0.011226110 0.009753945 -0.007696409 0.001555668 0.002002676 -0.002096588 -0.007237680 -0.001840076 -0.005382020 0.004397236 -0.003660715 0.008235932 0.002682649 0.004112248 -0.001654372 -0.008006189 -0.002812846 -0.003679552 -0.001756041 0.002386839 -0.000930665 0.004203368 0.001477387 -0.003924015 -0.002749726 -0.012051057 0.000595991 0.000157742 0.003575215 -0.006646720 -0.001654718 0.011945910 0.001443128 -0.003345616 -0.000004343 -0.000201227 0.000592360 -0.000321956 0.002028850 0.002680037 -0.002856560 -0.001187089 -0.004487535 0.002538660 0.004648770 -0.000246607 0.000535356 0.006171160 0.000366943 0.003328263 0.003175230 0.003613652 -0.002443993 0.006069240 -0.006929533 -0.007968586 -0.002938770 -0.001769554 0.000019825 0.004466793 0.003942684 0.003240845 -0.003541045 -0.001998906 -0.003959834 0.002755656 0.002403745 -0.001139457 -0.004314166 -0.002877897 -0.004769570 -0.001503123 0.000103304 0.000661822 -0.000667898 -0.000742373 0.001595651 0.000175254 0.000484383 -0.001211704 0.000600816 0.001707856 -0.000294532 0.000737067 -0.001049932 0.001357022 -0.001470042 0.000322802 0.000415568 -0.001412702 -0.000733626 0.001580744 0.001660666 -0.001319699 -0.001863916 -0.000199895 0.001136125 -0.000203841 -0.000164591 -0.000049096 -0.002201325 -0.000209124 0.000834150 0.000082503 0.000005418 0.000912435 -0.000180340 0.000909752 -0.000105738 0.000540319 -0.000889666 0.001073128 0.001433487 -0.000030933 -0.000655633 0.001412079 0.000731387 0.000024141 -0.000820563 0.000740022 0.000433514 -0.000294897 -0.001221913 -0.000770737 -0.001460027 -0.000498457 -0.000061612 0.012644328 0.004215607 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.22241656864 -2150.22241761980 -0.000001051166 -2150.22241760969 0.000000010110 -2150.22241763745 -0.000000027751 -2150.22241763728 0.000000000166 -2150.22241763758 -0.000000000306 -2150.22241763762 -0.000000000033 -2150.22241763770 -0.000000000084 -2150.22241763771 -0.000000000009 -2150.22241764 9 2.142989564294e+03 -1.094810801017e+04 3.708077085913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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) PT385535.100S 2024-09-21T02:42:57.000 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 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.371978 0.526196 -0.172098 0.169250 -0.274471 -0.024816 -0.375987 0.234333 0.825924 -0.177962 -0.634232 -0.727521 -0.807749 -0.718844 -0.675368 0.237577 1.255877 -0.210643 0.460543 -0.523450 -1.093465 0.184657 -0.292018 -0.720413 0.816347 -0.231358 -0.226705 -0.194060 -0.250348 0.186510 0.208085 0.168276 0.155228 0.166496 0.162746 0.161738 0.169453 0.200758 0.256163 0.193697 0.172040 0.181767 0.196212 0.164337 0.173051 0.168764 0.163502 -0.00000 -101.57451 -101.57304 -24.70515 -19.19299 -19.17930 -19.13361 -14.33712 -10.32548 -10.29118 -10.28891 -10.27266 -10.25874 -10.24404 -10.23704 -10.20981 -10.20878 -10.20225 -10.20147 -10.19973 -10.19440 -10.19339 -10.19175 -10.18191 -10.18173 -10.18113 -10.18077 -10.17692 -10.15961 -10.15771 -9.48891 -9.48735 -7.25370 -7.25223 -7.24361 -7.24334 -7.24197 -7.24180 -1.24274 -1.13151 -1.09481 -1.04660 -0.93647 -0.92468 -0.89566 -0.88850 -0.86509 -0.84459 -0.82086 -0.78036 -0.77494 -0.75992 -0.75851 -0.74263 -0.73162 -0.69334 -0.67533 -0.65871 -0.63554 -0.62113 -0.60499 -0.60065 -0.57631 -0.56658 -0.56244 -0.55313 -0.54173 -0.52568 -0.51925 -0.51199 -0.49881 -0.49217 -0.49214 -0.48942 -0.47675 -0.47052 -0.45783 -0.45512 -0.45263 -0.44504 -0.44050 -0.43582 -0.42945 -0.42439 -0.41621 -0.41355 -0.40790 -0.40420 -0.39916 -0.39708 -0.39113 -0.38432 -0.37957 -0.37703 -0.37456 -0.36928 -0.36592 -0.36140 -0.35657 -0.35550 -0.34752 -0.34145 -0.33954 -0.33308 -0.32895 -0.32336 -0.30699 -0.29301 -0.27523 -0.26530 -0.26333 -0.24816 -0.24118 -0.04391 -0.03614 -0.02984 -0.02213 -0.01880 -0.01460 -0.01087 -0.00146 0.00138 0.00895 0.01116 0.01501 0.01757 0.01843 0.02233 0.02855 0.03030 0.03663 0.03709 0.04142 0.04529 0.04711 0.05058 0.05444 0.05964 0.06186 0.06543 0.06922 0.07446 0.07487 0.07750 0.08182 0.08369 0.08551 0.08924 0.09148 0.09453 0.09653 0.09830 0.10249 0.10425 0.10637 0.10827 0.11346 0.11427 0.11612 0.12093 0.12336 0.12527 0.12816 0.13023 0.13249 0.13497 0.13566 0.13738 0.13883 0.14093 0.14380 0.14671 0.14773 0.15369 0.15413 0.15742 0.15847 0.16006 0.16375 0.16498 0.16808 0.17073 0.17413 0.17501 0.17851 0.18296 0.18738 0.18956 0.19132 0.19281 0.19518 0.19661 0.19841 0.20457 0.20519 0.20775 0.20867 0.21000 0.21133 0.21237 0.21478 0.21710 0.21981 0.22374 0.22605 0.22680 0.22887 0.22946 0.23273 0.23463 0.23672 0.23763 0.23993 0.24124 0.24342 0.24629 0.24834 0.24898 0.25264 0.25513 0.25837 0.25912 0.26140 0.26424 0.26723 0.26780 0.26999 0.27227 0.27543 0.27751 0.27993 0.28189 0.28626 0.29217 0.29269 0.29752 0.30081 0.30278 0.30454 0.30716 0.30996 0.31269 0.31585 0.31829 0.32186 0.32775 0.32886 0.32914 0.33129 0.33611 0.33944 0.34435 0.34840 0.35068 0.35581 0.35701 0.36070 0.36284 0.36392 0.36829 0.37049 0.37535 0.37754 0.38432 0.38671 0.39361 0.39460 0.39606 0.40148 0.40416 0.40884 0.41456 0.41550 0.43011 0.43165 0.43288 0.44237 0.44649 0.45389 0.45639 0.46434 0.46687 0.47299 0.48086 0.48763 0.48994 0.49871 0.50124 0.51141 0.52026 0.52167 0.52644 0.52812 0.53665 0.54297 0.54565 0.55313 0.55493 0.55932 0.56106 0.56870 0.57124 0.57497 0.58275 0.58550 0.58913 0.59636 0.59859 0.60643 0.60895 0.61782 0.61894 0.62443 0.63050 0.63594 0.64069 0.64389 0.64733 0.65259 0.66244 0.66543 0.66762 0.67677 0.68086 0.68240 0.68535 0.68594 0.69314 0.69667 0.70058 0.70278 0.70468 0.70935 0.71248 0.71617 0.71780 0.72379 0.72850 0.73122 0.73254 0.73641 0.74013 0.74623 0.74636 0.74904 0.75106 0.75816 0.76262 0.76628 0.76870 0.77440 0.77683 0.78698 0.78741 0.79490 0.79995 0.80936 0.81202 0.81429 0.81465 0.82057 0.83506 0.83603 0.84289 0.84667 0.85193 0.85726 0.86158 0.86359 0.86460 0.87628 0.88256 0.88440 0.88895 0.89189 0.89969 0.90362 0.91174 0.91527 0.91858 0.92681 0.93448 0.93544 0.93894 0.94373 0.94538 0.94786 0.95906 0.96105 0.96486 0.97009 0.97951 0.98827 0.99580 1.00150 1.00783 1.01251 1.01446 1.01899 1.02019 1.03236 1.03717 1.05434 1.06120 1.06256 1.06851 1.07288 1.08347 1.09094 1.09424 1.09867 1.10883 1.11603 1.12234 1.13061 1.13943 1.14181 1.15494 1.16011 1.17232 1.17674 1.17979 1.19533 1.20920 1.22014 1.22144 1.22649 1.25116 1.26121 1.27517 1.28626 1.30155 1.31025 1.31873 1.32577 1.33031 1.33389 1.33895 1.35404 1.35959 1.37471 1.38068 1.39507 1.41326 1.42714 1.44512 1.44931 1.45127 1.45852 1.46466 1.46760 1.47625 1.48397 1.49249 1.49631 1.50017 1.50594 1.51506 1.51882 1.52406 1.53588 1.54460 1.54612 1.56101 1.56302 1.56779 1.57490 1.57544 1.58341 1.58656 1.59497 1.60097 1.60715 1.61519 1.61735 1.62841 1.64428 1.64600 1.64916 1.65562 1.66263 1.66937 1.67426 1.68441 1.68864 1.69741 1.69949 1.70268 1.72081 1.72971 1.73132 1.74043 1.74439 1.75006 1.75633 1.75932 1.77150 1.77691 1.78485 1.79145 1.79828 1.80599 1.81604 1.81902 1.83536 1.83831 1.84395 1.85423 1.86038 1.86860 1.88042 1.89531 1.90002 1.90978 1.91397 1.91716 1.92506 1.93420 1.94008 1.94589 1.96412 1.96687 1.97148 1.97866 1.98107 1.99123 2.00790 2.01130 2.01676 2.02227 2.02857 2.03085 2.03620 2.04209 2.05613 2.06479 2.07531 2.07747 2.08154 2.08635 2.09396 2.09931 2.10046 2.10665 2.13464 2.14314 2.15616 2.16168 2.17891 2.18965 2.20225 2.20932 2.22548 2.23422 2.23953 2.24130 2.25413 2.27172 2.28386 2.29070 2.30926 2.32192 2.32548 2.33663 2.34002 2.34314 2.35434 2.38420 2.40872 2.41218 2.42063 2.44088 2.44932 2.45930 2.46262 2.47991 2.49212 2.49717 2.50984 2.53234 2.53722 2.55197 2.55562 2.56789 2.58326 2.58573 2.59821 2.60518 2.62807 2.63472 2.64755 2.65596 2.66421 2.66734 2.67579 2.68075 2.69483 2.70297 2.71932 2.72694 2.72956 2.73826 2.74826 2.75139 2.75661 2.76268 2.76341 2.76798 2.77416 2.78175 2.79007 2.79969 2.80542 2.81136 2.82167 2.82954 2.83698 2.84700 2.85138 2.86059 2.86533 2.87823 2.88448 2.88763 2.90111 2.90849 2.92225 2.93311 2.93505 2.94678 2.95810 2.96688 2.96955 2.97277 2.98967 3.00146 3.01885 3.04206 3.05674 3.05730 3.06737 3.08039 3.09278 3.09931 3.10322 3.11559 3.12095 3.14194 3.15286 3.15909 3.16704 3.17624 3.18525 3.19172 3.20963 3.22183 3.24076 3.26834 3.28934 3.29961 3.33438 3.35346 3.36438 3.37929 3.38985 3.39642 3.41801 3.44694 3.46197 3.52646 3.54550 3.56408 3.57246 3.61706 3.64212 3.64763 3.65899 3.67691 3.69918 3.72254 3.77354 3.77847 3.78916 3.81555 3.84245 3.84931 3.87675 3.88538 3.89634 3.95679 3.96812 3.97448 3.99569 4.00807 4.03503 4.05958 4.07655 4.10095 4.13583 4.15957 4.16605 4.17011 4.19230 4.23514 4.23748 4.31838 4.32979 4.53252 4.55714 4.61616 4.84154 4.85364 4.86728 5.11546 5.12673 5.16404 5.28684 5.40650 5.44080 5.65094 5.86147 5.90078 6.33601 6.46211 6.74593 9.74640 9.77954 23.49678 23.55752 23.60843 23.76599 23.79621 23.86247 23.88348 23.91506 23.94835 23.95152 23.98153 23.98784 24.00663 24.01087 24.04325 24.07734 24.08672 24.09752 24.17104 24.18164 24.19506 24.35096 25.79515 25.85929 25.91380 26.04427 26.43300 26.53107 35.87190 49.92671 49.98381 50.01883 66.80502 215.73654 215.77169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.365613 0.516125 -0.188607 0.150895 -0.271307 -0.025958 -0.355561 0.254114 0.744200 -0.130767 -0.665439 -0.733808 -0.789676 -0.709137 -0.637119 0.539767 1.214775 -0.393572 0.699891 -0.453139 -1.267686 0.136277 -0.474288 -0.627665 0.555137 -0.154123 -0.148476 -0.191092 -0.230914 0.188326 0.210456 0.169341 0.156185 0.174134 0.160533 0.159135 0.171334 0.204350 0.254034 0.195749 0.174066 0.184439 0.185992 0.167484 0.178370 0.171626 0.165986 -0.00000 -5.78063206e-01 1.65234823e+00 -5.19632471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4693 4.1999 -1.3208 4.6413 -226.7948 -169.6689 -200.0933 -6.1722 -4.6910 18.6201 -27.9425 29.1834 -1.2409 -6.1722 -4.6910 18.6201 18.9055 1.5249 -100.7899 8.5340 7.0029 47.2516 -45.1392 73.8294 -41.2059 62.2352 -16773.7815 -4487.9933 -2239.3756 -102.0511 110.9170 -72.3706 340.0693 -198.5801 351.0367 -3250.5573 -2843.5200 -1260.2807 245.5168 -103.2502 139.6533 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Optimization Cyfluthrin CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 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 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7505 1.7532 1.3569 1.3668 1.4462 1.2134 1.3774 1.401 1.1539 1.5132 1.534 1.5166 1.5157 1.5313 1.4706 1.0834 1.4712 1.0822 1.0943 1.0907 1.0929 1.0929 1.0896 1.0939 1.3313 1.0839 1.5184 1.4673 1.0924 1.3948 1.3932 1.3903 1.0827 1.3938 1.0831 1.3955 1.3817 1.0829 1.3921 1.3889 1.393 1.0833 1.396 1.0832 1.3965 1.0834 1.395 1.0839 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 A80 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 115.9664 117.9074 120.3436 117.2867 115.6792 120.043 113.4156 122.7217 114.0165 118.4207 113.657 115.8945 121.4543 115.0171 118.8604 117.1316 114.368 109.8615 112.8327 109.6671 108.3428 108.0336 107.9699 110.2518 112.5727 109.173 108.4662 108.0222 108.233 125.539 117.9063 116.5547 122.2819 110.2322 127.4831 113.5271 124.353 122.1199 112.432 105.1993 109.8771 111.3425 109.9915 107.8082 119.4942 119.7259 120.7739 119.7749 120.6453 119.5768 119.6945 120.3018 120.0031 123.6209 117.6297 118.6976 118.9654 121.684 119.3427 118.4104 119.5049 122.0826 120.3753 117.8324 121.7265 118.8702 119.9231 121.2062 118.8531 119.6155 121.5312 120.3581 119.3861 120.2557 120.3421 119.4598 120.1969 119.8484 120.047 120.1047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 7 7 18 18 16 16 6 6 -1 -2 179.5397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9887 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 2.2679 -177.1638 78.4939 -160.1629 -44.3638 -34.8618 147.7924 -56.5664 126.3322 2.5049 151.2186 -142.5894 6.1243 -141.1248 3.8807 0.8246 145.8301 -84.4613 36.5459 156.9413 -153.6677 -32.6605 87.7349 61.8837 -177.1091 -56.7138 -150.9336 -29.6684 90.5489 -81.1225 40.1427 160.36 61.6247 -177.1101 -56.8928 135.0166 -9.2524 -6.1698 -150.4388 141.0201 -38.9111 -147.4998 32.569 -7.1568 172.912 128.0079 -51.3867 -162.4174 18.1881 -17.2058 163.3997 0.0432 -179.9133 179.9753 0.0188 41.4631 -139.4227 -76.3008 102.8134 164.2564 -16.6294 179.6908 -0.945 0.5862 179.9504 -178.7229 1.565 0.3797 -179.3324 -178.4544 -1.1353 2.1745 179.4936 -0.7634 -179.7375 178.9496 -0.0245 -2.2819 178.2375 -179.7622 0.7572 -179.2781 0.197 -0.2796 179.1955 -177.3393 2.92 -0.353 179.9063 177.1035 -3.0672 0.0435 179.8729 0.3201 -179.814 -179.9426 -0.0768 0.3016 179.8926 -179.5244 0.0667 0.0163 -179.9665 -179.8484 0.1688 -0.3321 179.6507 -179.9201 0.0627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00136 0.00173 0.00197 0.00286 0.00433 0.01263 0.01333 0.01670 0.01716 0.01735 0.01764 0.01813 0.01840 0.01918 0.01945 0.01975 0.02076 0.02162 0.02266 0.02362 0.02369 0.02435 0.02495 0.02615 0.02659 0.02726 0.02900 0.02903 0.02992 0.03020 0.03137 0.03292 0.04311 0.04357 0.04392 0.04543 0.04653 0.05200 0.05553 0.06351 0.06380 0.06500 0.07114 0.07625 0.09021 0.09377 0.09642 0.10583 0.10596 0.11020 0.11155 0.11488 0.11722 0.11818 0.12117 0.12132 0.12174 0.12290 0.12385 0.12495 0.12901 0.13749 0.14355 0.14791 0.15774 0.15850 0.16821 0.17370 0.17781 0.18104 0.18204 0.18273 0.18572 0.19003 0.19399 0.19445 0.20029 0.20288 0.21208 0.21288 0.21812 0.22155 0.22670 0.24322 0.24755 0.25580 0.26835 0.28434 0.29350 0.29615 0.29751 0.30157 0.31060 0.31904 0.32072 0.33031 0.33130 0.33285 0.33647 0.34113 0.34208 0.34548 0.34761 0.34907 0.35362 0.35628 0.35669 0.35803 0.35867 0.35906 0.35947 0.36012 0.36026 0.36058 0.36226 0.36364 0.37020 0.37999 0.39951 0.40876 0.41615 0.43843 0.44269 0.46264 0.46499 0.46666 0.47190 0.47986 0.51267 0.51686 0.61756 0.80748 1.20926 1.24294 Angle between quadratic step and forces= 80.68 degrees. 1 2 0.00027756 0.00000017 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30806 3.31298 2.56418 2.58280 2.73300 2.29293 2.60289 2.64756 2.18057 2.85960 2.89890 2.86597 2.86432 2.89374 2.77906 2.04724 2.78015 2.04506 2.06801 2.06115 2.06534 2.06535 2.05905 2.06726 2.51577 2.04834 2.86938 2.77275 2.06426 2.63586 2.63273 2.62723 2.04596 2.63399 2.04682 2.63703 2.61094 2.04630 2.63063 2.62468 2.63232 2.04718 2.63798 2.04704 2.63908 2.04738 2.63621 2.04836 2.04801 2.02400 2.05787 2.10039 2.04704 2.01898 2.09515 1.97948 2.14190 1.98996 2.06683 1.98369 2.02274 2.11978 2.00743 2.07451 2.04433 1.99610 1.91744 1.96930 1.91405 1.89094 1.88554 1.88443 1.92426 1.96476 1.90543 1.89309 1.88534 1.88902 2.19107 2.05785 2.03426 2.13422 1.92391 2.22500 1.98142 2.17037 2.13139 1.96231 1.83607 1.91772 1.94329 1.91971 1.88161 2.08557 2.08961 2.10790 2.09047 2.10566 2.08701 2.08906 2.09966 2.09445 2.15759 2.05303 2.07166 2.07634 2.12379 2.08292 2.06665 2.08575 2.13074 2.10095 2.05656 2.12453 2.07468 2.09305 2.11545 2.07438 2.08768 2.12112 2.10065 2.08368 2.09886 2.10037 2.08497 2.09783 2.09175 2.09521 2.09622 3.13356 3.10649 0.03958 -3.09209 1.36998 -2.79537 -0.77429 -0.60845 2.57946 -0.98727 2.20491 0.04372 2.63926 -2.48865 0.10689 -2.46309 0.06773 0.01439 2.54522 -1.47413 0.63785 2.73914 -2.68201 -0.57003 1.53126 1.08007 -3.09114 -0.98984 -2.63429 -0.51781 1.58038 -1.41585 0.70062 2.79881 1.07555 -3.09115 -0.99297 2.35648 -0.16148 -0.10768 -2.62565 2.46127 -0.67913 -2.57436 0.56844 -0.12491 3.01788 2.23416 -0.89687 -2.83472 0.31744 -0.30030 2.85186 0.00075 -3.14008 3.14116 0.00033 0.72367 -2.43339 -1.33170 1.79443 2.86682 -0.29024 3.13620 -0.01649 0.01023 3.14073 -3.11930 0.02731 0.00663 -3.12994 -3.11462 -0.01981 0.03795 3.13276 -0.01332 -3.13701 3.12326 -0.00043 -0.03983 3.11083 -3.13744 0.01321 -3.12899 0.00344 -0.00488 3.12755 -3.09516 0.05096 -0.00616 3.13996 3.09104 -0.05353 0.00076 3.13937 0.00559 -3.13835 -3.14059 -0.00134 0.00526 3.13972 -3.13329 0.00116 0.00028 -3.14101 -3.13895 0.00295 -0.00580 3.13550 -3.14020 0.00109 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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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2.60291 2.64754 2.18057 2.85960 2.89891 2.86598 2.86431 2.89372 2.77905 2.04724 2.78014 2.04506 2.06801 2.06115 2.06534 2.06535 2.05905 2.06725 2.51576 2.04834 2.86941 2.77278 2.06426 2.63585 2.63274 2.62723 2.04596 2.63399 2.04682 2.63703 2.61095 2.04630 2.63064 2.62468 2.63231 2.04718 2.63798 2.04704 2.63908 2.04738 2.63621 2.04836 2.04801 2.02400 2.05788 2.10036 2.04704 2.01899 2.09515 1.97949 2.14188 1.98996 2.06685 1.98369 2.02274 2.11979 2.00744 2.07449 2.04434 1.99608 1.91743 1.96930 1.91405 1.89095 1.88555 1.88444 1.92424 1.96476 1.90543 1.89309 1.88535 1.88904 2.19107 2.05786 2.03426 2.13421 1.92392 2.22501 1.98141 2.17038 2.13140 1.96237 1.83609 1.91774 1.94322 1.91972 1.88158 2.08557 2.08960 2.10791 2.09045 2.10567 2.08701 2.08906 2.09965 2.09446 2.15763 2.05298 2.07168 2.07635 2.12379 2.08291 2.06666 2.08576 2.13072 2.10093 2.05659 2.12452 2.07469 2.09302 2.11546 2.07438 2.08769 2.12112 2.10064 2.08367 2.09888 2.10037 2.08497 2.09782 2.09175 2.09523 2.09621 3.13359 3.10648 0.03958 -3.09209 1.36983 -2.79556 -0.77450 -0.60791 2.57998 -0.98771 2.20446 0.04373 2.63924 -2.48862 0.10688 -2.46316 0.06768 0.01437 2.54521 -1.47377 0.63820 2.73950 -2.68163 -0.56966 1.53164 1.08041 -3.09080 -0.98951 -2.63417 -0.51770 1.58050 -1.41574 0.70072 2.79893 1.07571 -3.09101 -0.99280 2.35648 -0.16146 -0.10771 -2.62565 2.46126 -0.67910 -2.57434 0.56848 -0.12487 3.01795 2.23437 -0.89665 -2.83451 0.31766 -0.30011 2.85206 0.00077 -3.14005 3.14115 0.00033 0.72342 -2.43369 -1.33196 1.79412 2.86664 -0.29047 3.13614 -0.01657 0.01023 3.14071 -3.11924 0.02744 0.00663 -3.12988 -3.11468 -0.01985 0.03790 3.13273 -0.01330 -3.13700 3.12322 -0.00048 -0.03975 3.11093 -3.13739 0.01328 -3.12904 0.00338 -0.00491 3.12751 -3.09516 0.05095 -0.00616 3.13995 3.09104 -0.05353 0.00075 3.13937 0.00559 -3.13834 -3.14058 -0.00133 0.00526 3.13973 -3.13329 0.00118 0.00028 -3.14101 -3.13895 0.00295 -0.00579 3.13550 -3.14021 0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001030 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.558041e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7505 1.7532 1.3569 1.3668 1.4462 1.2134 1.3774 1.401 1.1539 1.5132 1.534 1.5166 1.5157 1.5313 1.4706 1.0834 1.4712 1.0822 1.0943 1.0907 1.0929 1.0929 1.0896 1.0939 1.3313 1.0839 1.5184 1.4673 1.0924 1.3948 1.3932 1.3903 1.0827 1.3938 1.0831 1.3955 1.3817 1.0829 1.3921 1.3889 1.393 1.0833 1.396 1.0832 1.3965 1.0834 1.395 1.0839 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 115.9664 117.9074 120.3436 117.2867 115.6792 120.043 113.4156 122.7217 114.0165 118.4207 113.657 115.8945 121.4543 115.0171 118.8604 117.1316 114.368 109.8615 112.8327 109.6671 108.3428 108.0336 107.9699 110.2518 112.5727 109.173 108.4662 108.0222 108.233 125.539 117.9063 116.5547 122.2819 110.2322 127.4831 113.5271 124.353 122.1199 112.432 105.1993 109.8771 111.3425 109.9915 107.8082 119.4942 119.7259 120.7739 119.7749 120.6453 119.5768 119.6945 120.3018 120.0031 123.6209 117.6297 118.6976 118.9654 121.684 119.3427 118.4104 119.5049 122.0826 120.3753 117.8324 121.7265 118.8702 119.9231 121.2062 118.8531 119.6155 121.5312 120.3581 119.3861 120.2557 120.3421 119.4598 120.1969 119.8484 120.047 120.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 7 18 16 6 -1 179.5397 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 2.2679 -177.1638 78.4939 -160.1629 -44.3638 -34.8618 147.7924 -56.5664 126.3322 2.5049 151.2186 -142.5894 6.1243 -141.1248 3.8807 0.8246 145.8301 -84.4613 36.5459 156.9413 -153.6677 -32.6605 87.7349 61.8837 -177.1091 -56.7138 -150.9336 -29.6684 90.5489 -81.1225 40.1427 160.36 61.6247 -177.1101 -56.8928 135.0166 -9.2524 -6.1698 -150.4388 141.0201 -38.9111 -147.4998 32.569 -7.1568 172.912 128.0079 -51.3867 -162.4174 18.1881 -17.2058 163.3997 0.0432 -179.9133 179.9753 0.0188 41.4631 -139.4227 -76.3008 102.8134 164.2564 -16.6294 179.6908 -0.945 0.5862 179.9504 -178.7229 1.565 0.3797 -179.3324 -178.4544 -1.1353 2.1745 179.4936 -0.7634 -179.7375 178.9496 -0.0245 -2.2819 178.2375 -179.7622 0.7572 -179.2781 0.197 -0.2796 179.1955 -177.3393 2.92 -0.353 179.9063 177.1035 -3.0672 0.0435 179.8729 0.3201 -179.814 -179.9426 -0.0768 0.3016 179.8926 -179.5244 0.0667 0.0163 -179.9665 -179.8484 0.1688 -0.3321 179.6507 -179.9201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 2946.8551911794 47 47 47 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 -0.0549799414 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.930551 0.000000 11.194100 12.700449 0.000000 6.415630 7.178569 6.327647 0.000000 5.118734 6.752803 6.387357 2.260908 0.000000 10.438426 11.381763 2.680388 5.174751 5.917964 0.000000 9.291084 9.754059 6.983824 3.324172 5.161850 6.060416 0.000000 4.529045 5.260425 7.670210 3.599338 3.182337 6.293939 6.864179 0.000000 3.183624 4.112623 8.603348 3.731029 2.994467 7.449918 6.925237 1.513234 0.000000 4.590009 5.225663 7.583733 2.328769 2.410230 6.247120 5.537420 1.534031 1.531299 0.000000 5.367091 5.379063 8.368348 4.517596 4.610297 6.602703 7.541767 1.516605 2.628449 2.582567 0.000000 5.130683 6.423681 6.778465 4.112312 3.150868 5.743542 7.361049 1.515731 2.586569 2.641759 2.534675 0.000000 2.732558 2.706981 10.009632 4.729257 4.306109 8.696132 7.668585 2.618872 1.470614 2.578987 3.075691 3.874450 0.000000 5.230417 6.333314 6.617825 1.366756 1.213365 5.654767 4.619868 2.621638 2.585355 1.471190 3.856075 3.061163 3.787061 0.000000 1.750548 1.753152 11.071157 5.807658 5.101356 9.917775 8.648139 3.783772 2.492189 3.779984 4.267412 4.831087 1.331286 4.799036 0.000000 7.389554 8.422538 5.628329 1.446240 2.662600 4.956458 2.620847 4.838387 4.951851 3.670887 5.847688 5.039383 6.027185 2.385492 7.007004 0.000000 8.201778 9.430460 4.110001 2.464367 3.141881 3.695269 3.464096 5.160834 5.615141 4.364733 6.126845 4.959094 6.870644 3.110868 7.908332 1.518411 0.000000 8.394505 9.082354 6.301143 2.314564 4.038142 5.452696 1.153907 5.902924 5.982553 4.612573 6.709043 6.302399 6.855923 3.562287 7.845439 1.467276 2.465794 0.000000 8.705220 9.706844 3.627556 2.903384 3.878159 2.439396 3.995646 5.028688 5.822122 4.488820 5.708081 4.786457 7.062907 3.577106 8.227168 2.517262 1.394837 3.171549 0.000000 8.744649 10.303328 3.631408 3.651196 3.647811 4.173284 4.309744 6.084425 6.453819 5.393065 7.185664 5.628653 7.780610 4.028822 8.704747 2.518809 1.393183 3.404431 2.423855 0.000000 9.665896 10.803522 2.364377 4.247670 4.857622 1.377391 5.156970 5.850787 6.805933 5.589139 6.451055 5.308553 8.114739 4.736594 9.274574 3.797019 2.409234 4.427476 1.390270 2.798103 0.000000 9.717394 11.357208 2.365754 4.797280 4.688848 3.657548 5.397786 6.795863 7.369090 6.351638 7.804557 6.096924 8.761476 5.098184 9.715997 3.800424 2.409917 4.594022 2.797370 1.393850 2.429893 0.000000 10.123033 11.566189 1.356903 5.011628 5.183730 2.372185 5.734516 6.674557 7.505039 6.414114 7.461800 5.936150 8.890964 5.369348 9.954951 4.271476 2.753154 4.986097 2.396525 2.391037 1.395456 1.381652 0.000000 9.976204 10.661854 3.961593 5.079111 5.928263 1.401029 6.391869 5.589431 6.888138 5.728386 5.620669 5.169398 8.025501 5.466194 9.291835 5.251686 4.259366 5.771802 2.894358 5.031550 2.380445 4.760747 3.582681 0.000000 8.978348 9.748508 4.475500 4.910024 5.360757 2.423461 6.911387 4.572141 5.966960 5.018505 4.587926 3.996359 7.122362 4.952491 8.348409 5.335802 4.463887 6.127502 3.278341 5.232261 2.978848 5.061450 4.042368 1.392071 0.000000 10.782399 11.135031 5.032601 5.742984 6.940966 2.389358 6.662553 6.315048 7.622160 6.398135 6.069980 6.139652 8.600625 6.300024 9.910977 6.001847 5.189692 6.243700 3.799632 6.092417 3.467028 5.894506 4.712206 1.388921 2.429087 0.000000 8.845629 9.289650 5.853751 5.436893 5.949750 3.685736 7.631891 4.360323 5.850561 5.051627 3.931378 4.010331 6.806535 5.379563 8.040731 6.153544 5.533456 6.891574 4.385800 6.439436 4.306064 6.397824 5.425318 2.398063 1.392962 2.795291 0.000000 10.666585 10.731916 6.289182 6.201378 7.402768 3.665524 7.415237 6.158187 7.527041 6.422038 5.584980 6.141321 8.337180 6.639786 9.648882 6.742075 6.136009 7.000992 4.790734 7.156769 4.658673 7.075289 5.941389 2.397722 2.794871 1.395958 2.415716 0.000000 9.736173 9.814612 6.638286 6.061988 6.959549 4.170922 7.867213 5.244836 6.688648 5.791557 4.528736 5.190696 7.462876 6.222830 8.736330 6.810441 6.285607 7.297887 5.036267 7.308873 4.998761 7.293052 6.240894 2.770951 2.420128 2.421216 1.396541 1.395023 0.000000 2.754796 4.469306 8.507937 4.007492 2.636095 7.688185 7.185714 2.190428 1.083352 2.202239 3.516085 2.675894 2.174374 2.695202 2.722745 5.004591 5.608569 6.173080 5.999636 6.235726 6.920203 7.141940 7.429201 7.281963 6.340335 8.161626 6.391000 8.195972 7.369865 0.000000 5.129016 5.178385 8.073166 2.432069 3.282188 6.469332 5.254508 2.220024 2.242206 1.082200 2.678022 3.518230 2.750586 2.156238 4.009062 3.874954 4.718403 4.496603 4.727012 5.899513 5.911641 6.896723 6.880554 5.852727 5.289761 6.300276 5.189197 6.215970 5.679100 3.102282 0.000000 5.323127 5.333374 8.991938 5.524347 5.323436 7.313113 8.614670 2.150680 3.089185 3.469856 1.094343 2.801519 3.350887 4.728241 4.321340 6.822845 7.032487 7.754525 6.606005 8.003210 7.230632 8.542990 8.177996 6.290574 5.128496 6.759740 4.337978 6.174285 4.970151 3.841180 3.676459 0.000000 5.389795 4.859870 9.100205 4.621018 5.033691 7.206729 7.434109 2.184842 2.814241 2.713988 1.090715 3.492957 2.802874 4.122200 4.010867 6.036981 6.530108 6.713267 6.157954 7.686138 7.039700 8.423448 8.119840 6.205652 5.329901 6.482888 4.632656 5.919692 4.975988 3.854827 2.408645 1.771585 0.000000 6.399449 6.436985 7.741347 4.529660 4.897997 5.784370 7.362344 2.147159 3.500663 3.058826 1.092930 2.758015 4.103898 4.099598 5.335022 5.769026 5.845032 6.567389 5.196770 6.942942 5.811565 7.429114 6.913825 4.693224 3.688469 5.057286 2.904888 4.512492 3.435853 4.324144 3.069889 1.769918 1.766269 0.000000 6.197690 7.344996 5.931607 4.062647 3.487201 4.741751 7.111674 2.153789 3.459364 3.079139 2.804567 1.092938 4.736295 3.300921 5.800233 4.872916 4.528051 6.082320 4.097417 5.232996 4.451125 5.531834 5.165119 4.123819 2.917022 5.133665 3.043967 5.199353 4.303727 3.651621 3.804225 3.190946 3.792750 2.581865 0.000000 4.905029 6.632271 6.536691 3.989871 2.482458 5.906681 7.196215 2.180042 2.715578 2.834391 3.490100 1.089604 4.126978 2.805920 4.929450 4.702337 4.617359 6.079703 4.720523 5.077418 5.251453 5.592811 5.655170 5.581430 4.518156 6.679744 4.807324 6.871648 6.041855 2.388111 3.865491 3.786417 4.341911 3.777342 1.770918 0.000000 5.139452 6.447297 7.462751 5.189677 4.115522 6.477840 8.449335 2.140860 3.082415 3.521527 2.751833 1.093944 4.142895 4.100896 4.935139 6.128720 6.006705 7.395167 5.780316 6.601272 6.170215 6.964231 6.750797 5.820079 4.526156 6.759775 4.333665 6.623294 5.518330 3.118192 4.339646 2.570752 3.772442 3.056492 1.769474 1.769136 0.000000 3.700254 2.795882 10.300948 4.864253 4.917732 8.735759 7.613838 2.908207 2.197668 2.807730 2.877446 4.345171 1.083937 4.166707 2.058509 6.253161 7.130687 6.908688 7.183023 8.177409 8.266462 9.157808 9.177565 7.953246 7.120429 8.359205 6.664728 7.971932 7.128820 3.118941 2.568476 3.240188 2.240107 3.843681 5.048788 4.787804 4.636938 0.000000 7.054482 8.340806 6.093412 2.087856 2.439169 5.806666 3.128943 5.172323 5.017054 3.972625 6.356614 5.319194 6.079015 2.568607 6.895172 1.092359 2.152427 2.080027 3.402349 2.609161 4.551067 3.995560 4.759272 6.181223 6.162257 7.022011 6.996715 7.766381 7.755525 4.864164 4.321546 7.268028 6.557788 6.427108 5.324771 4.784886 6.372083 6.453045 0.000000 8.533481 9.220873 4.502868 2.646041 4.071657 2.695449 3.882204 4.629015 5.498613 4.069433 5.083575 4.649274 6.612335 3.451360 7.848376 2.722434 2.158073 3.160887 1.082677 3.406392 2.142652 3.880043 3.379741 2.653172 3.031734 3.280759 3.878042 4.080116 4.334827 5.867235 4.099737 6.042421 5.418582 4.507276 3.957459 4.798894 5.639248 6.583660 3.754356 0.000000 8.593385 10.295595 4.511710 3.955817 3.663275 5.256283 4.439861 6.490881 6.622867 5.684843 7.715626 6.088540 7.903957 4.234449 8.704320 2.719922 2.153340 3.564109 3.404748 1.083130 3.881142 2.150779 3.375238 6.090695 6.218338 7.142943 7.378263 8.173336 8.278823 6.277904 6.230935 8.520172 8.172000 7.604771 5.862892 5.396772 7.050471 8.384502 2.365778 4.301110 0.000000 10.301021 12.121648 2.591425 5.745373 5.387382 4.504617 6.218162 7.649616 8.157315 7.244556 8.721852 6.846708 9.568360 5.953307 10.448965 4.684620 3.403113 5.457371 3.879850 2.168158 3.400256 1.082856 2.132568 5.675798 5.949344 6.826561 7.302568 8.032753 8.242078 7.821458 7.852725 9.407620 9.379694 8.381094 6.331058 6.243685 7.647817 10.036538 4.698745 4.962479 2.504273 0.000000 8.493603 9.574113 4.063770 4.767447 4.779586 2.655221 7.003216 4.314457 5.635810 4.819887 4.631911 3.440022 6.914267 4.600513 8.063060 5.100686 4.143087 6.099301 3.183872 4.713153 2.828666 4.494848 3.614170 2.148489 1.083322 3.403881 2.162786 3.878071 3.408782 5.835562 5.303021 5.108105 5.493841 3.911575 2.365476 3.780858 3.968485 7.077011 5.782749 3.231807 5.642089 5.304640 0.000000 11.618011 11.945804 5.081654 6.191106 7.555222 2.596076 6.558638 7.215421 8.450027 7.139843 7.021849 7.080516 9.421865 6.918370 10.737882 6.267088 5.428696 6.298458 4.074918 6.271827 3.676695 6.020706 4.833762 2.142322 3.402171 1.083247 3.878322 2.168811 3.411585 8.977890 6.981736 7.765121 7.361663 6.034178 6.087469 7.547289 7.759024 9.158569 7.305164 3.630738 7.318060 6.917298 4.284363 0.000000 8.226812 8.711214 6.471660 5.692680 5.882646 4.562318 8.233196 3.887318 5.399891 4.870923 3.371620 3.447320 6.309086 5.379860 7.471674 6.537789 6.017213 7.413390 5.026420 6.877299 5.023681 6.890053 6.032388 3.379625 2.143648 3.878707 1.083425 3.399550 2.156122 5.918448 5.115747 3.550480 4.206975 2.449723 2.612026 4.352110 3.539718 6.225033 7.277992 4.569139 7.739514 7.750258 2.485942 4.961692 0.000000 11.439215 11.278640 7.162758 6.943158 8.312695 4.533966 7.870678 6.981123 8.308485 7.188328 6.272546 7.096668 9.000366 7.474322 10.314824 7.497937 6.978668 7.591437 5.645022 8.039849 5.555359 7.982004 6.843370 3.379828 3.878814 2.147559 3.399889 1.083947 2.154566 9.046766 6.853610 6.850776 6.467916 5.215455 6.199103 7.862864 7.560270 8.529411 8.553137 4.870783 9.048998 8.943887 4.961990 2.495640 4.298403 0.000000 9.852568 9.678081 7.703583 6.721338 7.601355 5.254607 8.617497 5.495495 6.915348 6.162177 4.508879 5.584740 7.511536 6.806540 8.748593 7.608057 7.212611 8.074851 6.014176 8.280655 6.059335 8.324277 7.303082 3.854708 3.400948 3.402819 2.154188 2.153434 1.083760 7.678642 5.967604 4.800434 4.851041 3.459461 4.824931 6.538709 5.768549 7.077680 8.536525 5.248609 9.218972 9.277380 4.305218 4.309907 2.485086 2.483814 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7749,-.9323,-1.4325;-6.8678,.5448,.8504;5.4026,-1.0013,-2.0388;.0242,-1.4192,1.2683;-.7932,-1.9121,-.7812;4.4573,.7684,-.2614;1.7664,-3.1115,3.5379;-1.8225,1.0891,-.5354;-2.9627,.1092,-.3636;-1.6911,-.0598,.4726;-1.9114,2.4803,.0619;-1.0574,1.0427,-1.843;-4.2134,.4578,.3271;-.8174,-1.2143,.2111;-5.4337,.0732,-.0408;.9847,-2.4895,1.1149;2.1683,-2.0866,.2534;1.4071,-2.8258,2.4792;2.7324,-.8206,.41;2.6899,-2.9901,-.67;3.8204,-.448,-.3713;3.7932,-2.6292,-1.4417;4.3376,-1.3693,-1.2828;3.6782,1.8909,.0483;2.5968,2.2407,-.7554;4.0598,2.6647,1.1368;1.8778,3.3942,-.4508;3.3352,3.8219,1.4277;2.2436,4.1867,.6393;-3.0518,-.6094,-1.1695;-1.7413,.2357,1.5125;-2.4497,3.1445,-.6213;-2.42,2.4951,1.0266;-.906,2.8844,.2044;-.0248,1.3661,-1.6888;-1.0448,.0469,-2.2851;-1.5238,1.7282,-2.5567;-4.1478,1.0813,1.2113;.4959,-3.3692,.6901;2.3249,-.1198,1.1276;2.2393,-3.9673,-.793;4.222,-3.3044,-2.1716;2.3256,1.6164,-1.5982;4.9058,2.3593,1.7405;1.0327,3.6726,-1.0689;3.6233,4.4321,2.2759;1.6803,5.0828,.8721; 0.2116300 0.0735551 0.0639282 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= 762 RedAO= T EigKep= 1.22D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.66D-07 NBFU= 761 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= 760 756 756 756 760 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22241763793 -2150.22241764 1 2.142989565185e+03 -1.094810800957e+04 3.708077084422e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14567 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.27D-14 1.00D-09 XBig12= 3.16D+02 6.80D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.27D-14 1.00D-09 XBig12= 6.16D+01 1.10D+00. 141 vectors produced by pass 2 Test12= 7.27D-14 1.00D-09 XBig12= 1.14D+00 7.34D-02. 141 vectors produced by pass 3 Test12= 7.27D-14 1.00D-09 XBig12= 6.04D-03 5.34D-03. 141 vectors produced by pass 4 Test12= 7.27D-14 1.00D-09 XBig12= 2.10D-05 3.68D-04. 133 vectors produced by pass 5 Test12= 7.27D-14 1.00D-09 XBig12= 4.81D-08 1.73D-05. 65 vectors produced by pass 6 Test12= 7.27D-14 1.00D-09 XBig12= 7.66D-11 4.51D-07. 3 vectors produced by pass 7 Test12= 7.27D-14 1.00D-09 XBig12= 1.06D-13 2.67D-08. 1 vectors produced by pass 8 Test12= 7.27D-14 1.00D-09 XBig12= 1.75D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 907 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 422.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.151 -11.749 430.230 2.952 40.913 392.094 460.949 -7.030 442.746 5.277 48.554 430.190 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT172212.800S 2024-09-21T08:43:54.000 -101.57451 -101.57304 -24.70515 -19.19299 -19.17930 -19.13361 -14.33712 -10.32548 -10.29118 -10.28891 -10.27266 -10.25874 -10.24404 -10.23704 -10.20981 -10.20878 -10.20225 -10.20147 -10.19973 -10.19440 -10.19339 -10.19175 -10.18191 -10.18173 -10.18113 -10.18077 -10.17692 -10.15961 -10.15771 -9.48891 -9.48735 -7.25370 -7.25223 -7.24361 -7.24334 -7.24197 -7.24180 -1.24274 -1.13151 -1.09481 -1.04660 -0.93647 -0.92468 -0.89566 -0.88850 -0.86509 -0.84459 -0.82086 -0.78036 -0.77494 -0.75992 -0.75851 -0.74263 -0.73162 -0.69334 -0.67533 -0.65871 -0.63554 -0.62113 -0.60499 -0.60065 -0.57631 -0.56658 -0.56244 -0.55313 -0.54173 -0.52568 -0.51925 -0.51199 -0.49881 -0.49217 -0.49214 -0.48942 -0.47675 -0.47052 -0.45783 -0.45512 -0.45263 -0.44504 -0.44050 -0.43582 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1.48397 1.49249 1.49631 1.50017 1.50594 1.51506 1.51882 1.52406 1.53588 1.54460 1.54612 1.56101 1.56302 1.56779 1.57490 1.57544 1.58341 1.58656 1.59497 1.60097 1.60715 1.61519 1.61735 1.62841 1.64428 1.64600 1.64916 1.65562 1.66263 1.66937 1.67426 1.68441 1.68864 1.69741 1.69949 1.70268 1.72081 1.72971 1.73132 1.74043 1.74439 1.75006 1.75633 1.75932 1.77150 1.77691 1.78485 1.79145 1.79828 1.80599 1.81604 1.81902 1.83536 1.83831 1.84395 1.85423 1.86038 1.86860 1.88042 1.89531 1.90002 1.90978 1.91397 1.91716 1.92506 1.93420 1.94008 1.94589 1.96412 1.96687 1.97148 1.97866 1.98107 1.99123 2.00790 2.01130 2.01676 2.02227 2.02857 2.03085 2.03620 2.04209 2.05613 2.06479 2.07531 2.07747 2.08154 2.08635 2.09396 2.09931 2.10046 2.10665 2.13464 2.14314 2.15616 2.16168 2.17891 2.18965 2.20225 2.20932 2.22548 2.23422 2.23953 2.24130 2.25413 2.27172 2.28386 2.29070 2.30926 2.32192 2.32548 2.33663 2.34002 2.34314 2.35434 2.38420 2.40872 2.41218 2.42063 2.44088 2.44932 2.45930 2.46262 2.47991 2.49212 2.49717 2.50984 2.53234 2.53722 2.55197 2.55562 2.56789 2.58326 2.58573 2.59821 2.60518 2.62807 2.63472 2.64755 2.65596 2.66421 2.66734 2.67579 2.68075 2.69483 2.70297 2.71932 2.72694 2.72956 2.73826 2.74826 2.75139 2.75661 2.76268 2.76341 2.76798 2.77416 2.78175 2.79007 2.79969 2.80542 2.81136 2.82167 2.82954 2.83698 2.84700 2.85138 2.86059 2.86533 2.87823 2.88448 2.88763 2.90111 2.90849 2.92225 2.93311 2.93505 2.94678 2.95810 2.96688 2.96955 2.97277 2.98967 3.00146 3.01885 3.04206 3.05674 3.05730 3.06737 3.08039 3.09278 3.09931 3.10322 3.11559 3.12095 3.14194 3.15286 3.15909 3.16704 3.17624 3.18525 3.19172 3.20963 3.22183 3.24076 3.26834 3.28934 3.29961 3.33438 3.35346 3.36438 3.37929 3.38985 3.39642 3.41801 3.44694 3.46197 3.52646 3.54550 3.56408 3.57246 3.61706 3.64212 3.64763 3.65899 3.67691 3.69918 3.72254 3.77354 3.77847 3.78916 3.81555 3.84245 3.84931 3.87675 3.88538 3.89634 3.95679 3.96812 3.97448 3.99569 4.00807 4.03503 4.05958 4.07655 4.10095 4.13583 4.15957 4.16605 4.17011 4.19230 4.23514 4.23748 4.31838 4.32979 4.53252 4.55714 4.61616 4.84154 4.85364 4.86728 5.11546 5.12673 5.16404 5.28684 5.40650 5.44080 5.65094 5.86147 5.90078 6.33601 6.46211 6.74593 9.74640 9.77954 23.49678 23.55752 23.60843 23.76599 23.79622 23.86247 23.88348 23.91506 23.94835 23.95152 23.98153 23.98784 24.00663 24.01087 24.04325 24.07734 24.08672 24.09752 24.17104 24.18164 24.19506 24.35096 25.79515 25.85929 25.91380 26.04427 26.43300 26.53107 35.87190 49.92671 49.98381 50.01883 66.80502 215.73654 215.77169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.365613 0.516125 -0.188607 0.150895 -0.271308 -0.025958 -0.355561 0.254114 0.744200 -0.130767 -0.665439 -0.733808 -0.789676 -0.709137 -0.637119 0.539767 1.214775 -0.393572 0.699891 -0.453139 -1.267687 0.136277 -0.474288 -0.627665 0.555137 -0.154123 -0.148476 -0.191092 -0.230914 0.188326 0.210456 0.169341 0.156185 0.174134 0.160533 0.159135 0.171334 0.204350 0.254034 0.195749 0.174066 0.184439 0.185992 0.167484 0.178370 0.171626 0.165986 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C 0.365613 0.516125 -0.188607 0.150895 -0.271308 -0.025958 -0.355561 0.254114 0.932526 0.079689 -0.165780 -0.242806 -0.585325 -0.709137 -0.637119 0.793801 1.214775 -0.393572 0.895640 -0.279073 -1.267687 0.320716 -0.474288 -0.627665 0.741130 0.013361 0.029894 -0.019466 -0.064927 0.00000 -5.78063488e-01 1.65234804e+00 -5.19632187e-01 4.44151283e+02 -1.17490743e+01 4.30230435e+02 2.95207964e+00 4.09134246e+01 3.92093762e+02 -3.7284 -0.0016 0.0001 0.0010 1.5590 6.4734 12.3326 17.2654 21.1779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9972 17.1150 21.1620 24.8110 35.9774 39.0030 57.4574 59.1326 74.8422 84.1638 87.1589 109.6588 140.1287 143.5646 159.4247 171.6994 191.8554 211.5992 219.9613 223.9372 240.8824 246.8728 255.9930 272.0755 307.7973 326.5378 351.1662 353.5709 370.5482 391.1397 400.3143 424.2264 427.3605 441.2286 465.0130 465.2068 473.3170 490.4087 491.0082 528.5776 575.2212 582.7175 604.4038 627.6759 632.5266 639.4571 659.1493 660.4451 705.5543 732.6774 742.0393 747.4630 762.1684 790.7354 811.9946 821.9471 832.5694 844.9819 855.8600 859.4271 891.9769 903.1730 929.9239 935.6209 953.8975 963.4837 970.2399 982.5011 989.8832 991.8184 1005.3979 1010.2205 1015.0654 1017.3169 1039.8157 1042.2198 1074.0567 1096.7032 1101.7024 1124.4700 1128.0091 1152.3752 1155.2773 1169.3988 1175.7560 1186.8321 1210.2265 1248.0595 1250.2499 1274.9632 1284.8187 1305.1283 1312.2502 1317.5103 1323.6735 1341.1678 1345.6353 1360.3512 1383.5690 1413.8739 1420.4048 1449.1055 1452.5097 1470.7406 1478.6548 1480.3451 1487.2539 1498.9624 1518.6827 1529.9240 1625.3491 1629.2802 1637.5061 1646.6451 1671.8357 1714.6082 2320.8196 3031.3122 3039.1395 3087.9137 3094.1528 3100.4658 3115.1005 3130.3514 3168.2033 3174.4069 3183.9159 3186.4090 3189.8160 3191.0513 3193.5530 3198.2746 3202.0086 3202.1015 3208.3603 6.5419 6.2305 9.6113 8.7505 6.0598 7.7143 6.8469 6.3061 6.5109 10.4149 5.1362 6.1245 6.2347 3.8569 2.2052 3.4056 2.1621 3.5221 2.6201 2.9453 6.5724 7.0198 3.2793 4.1033 7.6128 5.4195 8.1148 4.0606 7.5459 6.4290 2.8069 5.4531 3.0278 6.0288 3.9165 3.6322 4.2538 4.5910 4.3841 3.3656 7.0300 5.4170 5.8210 6.6540 7.1158 6.4974 4.7670 4.5550 2.0037 3.8145 4.7439 4.2778 3.8305 2.9865 4.2954 6.8093 1.5232 1.2465 4.2482 4.9563 1.6317 1.6030 1.5647 3.2415 3.7222 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4961,4.7788,.8992;-5.5276,4.0476,-1.0823;4.7666,-2.6781,2.0949;.7848,.6572,-1.5189;.7333,1.9512,.3344;2.6971,-3.6209,.6762;2.966,.235,-3.9916;-2.0724,.4858,.6633;-2.2592,1.923,.2282;-1.3035,1.0169,-.5532;-3.1396,-.5498,.3654;-1.348,.2448,1.9728;-3.4785,2.3984,-.4426;.1414,1.2866,-.4904;-4.0706,3.5719,-.2311;2.225,.7877,-1.5392;2.9049,-.1407,-.5485;2.6199,.4787,-2.9181;2.4441,-1.4495,-.4062;3.9915,.3171,.1935;3.0663,-2.3064,.4945;4.6319,-.5438,1.0833;4.1607,-1.8353,1.221;1.3378,-3.9416,.5648;.3953,-3.2991,1.3627;.9806,-4.9548,-.3155;-.9406,-3.6817,1.2661;-.3604,-5.3336,-.3983;-1.322,-4.6977,.3872;-1.7552,2.6442,.8603;-1.6472,.6453,-1.5097;-3.9109,-.5226,1.1413;-3.62,-.3963,-.6017;-2.6941,-1.5478,.3661;-.8294,-.7169,1.9468;-.6199,1.0236,2.1975;-2.0782,.2137,2.7868;-3.9434,1.7456,-1.1724;2.5071,1.823,-1.3349;1.5989,-1.8028,-.9833;4.3362,1.3381,.0849;5.4765,-.2208,1.679;.7066,-2.5134,2.0405;1.742,-5.4302,-.9219;-1.6816,-3.1851,1.881;-.6504,-6.122,-1.0834;-2.3629,-4.991,.3157; oldchk=opt-b3lyp-pople.chk #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 Cyfluthrin CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 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 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 791 A 762 A 762 1222 791 112 112 2946.8551911794 47 47 47 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 -0.0549799414 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930551 0.000000 11.194100 12.700449 0.000000 6.415630 7.178569 6.327647 0.000000 5.118734 6.752803 6.387357 2.260908 0.000000 10.438426 11.381763 2.680388 5.174751 5.917964 0.000000 9.291084 9.754059 6.983824 3.324172 5.161850 6.060416 0.000000 4.529045 5.260425 7.670210 3.599338 3.182337 6.293939 6.864179 0.000000 3.183624 4.112623 8.603348 3.731029 2.994467 7.449918 6.925237 1.513234 0.000000 4.590009 5.225663 7.583733 2.328769 2.410230 6.247120 5.537420 1.534031 1.531299 0.000000 5.367091 5.379063 8.368348 4.517596 4.610297 6.602703 7.541767 1.516605 2.628449 2.582567 0.000000 5.130683 6.423681 6.778465 4.112312 3.150868 5.743542 7.361049 1.515731 2.586569 2.641759 2.534675 0.000000 2.732558 2.706981 10.009632 4.729257 4.306109 8.696132 7.668585 2.618872 1.470614 2.578987 3.075691 3.874450 0.000000 5.230417 6.333314 6.617825 1.366756 1.213365 5.654767 4.619868 2.621638 2.585355 1.471190 3.856075 3.061163 3.787061 0.000000 1.750548 1.753152 11.071157 5.807658 5.101356 9.917775 8.648139 3.783772 2.492189 3.779984 4.267412 4.831087 1.331286 4.799036 0.000000 7.389554 8.422538 5.628329 1.446240 2.662600 4.956458 2.620847 4.838387 4.951851 3.670887 5.847688 5.039383 6.027185 2.385492 7.007004 0.000000 8.201778 9.430460 4.110001 2.464367 3.141881 3.695269 3.464096 5.160834 5.615141 4.364733 6.126845 4.959094 6.870644 3.110868 7.908332 1.518411 0.000000 8.394505 9.082354 6.301143 2.314564 4.038142 5.452696 1.153907 5.902924 5.982553 4.612573 6.709043 6.302399 6.855923 3.562287 7.845439 1.467276 2.465794 0.000000 8.705220 9.706844 3.627556 2.903384 3.878159 2.439396 3.995646 5.028688 5.822122 4.488820 5.708081 4.786457 7.062907 3.577106 8.227168 2.517262 1.394837 3.171549 0.000000 8.744649 10.303328 3.631408 3.651196 3.647811 4.173284 4.309744 6.084425 6.453819 5.393065 7.185664 5.628653 7.780610 4.028822 8.704747 2.518809 1.393183 3.404431 2.423855 0.000000 9.665896 10.803522 2.364377 4.247670 4.857622 1.377391 5.156970 5.850787 6.805933 5.589139 6.451055 5.308553 8.114739 4.736594 9.274574 3.797019 2.409234 4.427476 1.390270 2.798103 0.000000 9.717394 11.357208 2.365754 4.797280 4.688848 3.657548 5.397786 6.795863 7.369090 6.351638 7.804557 6.096924 8.761476 5.098184 9.715997 3.800424 2.409917 4.594022 2.797370 1.393850 2.429893 0.000000 10.123033 11.566189 1.356903 5.011628 5.183730 2.372185 5.734516 6.674557 7.505039 6.414114 7.461800 5.936150 8.890964 5.369348 9.954951 4.271476 2.753154 4.986097 2.396525 2.391037 1.395456 1.381652 0.000000 9.976204 10.661854 3.961593 5.079111 5.928263 1.401029 6.391869 5.589431 6.888138 5.728386 5.620669 5.169398 8.025501 5.466194 9.291835 5.251686 4.259366 5.771802 2.894358 5.031550 2.380445 4.760747 3.582681 0.000000 8.978348 9.748508 4.475500 4.910024 5.360757 2.423461 6.911387 4.572141 5.966960 5.018505 4.587926 3.996359 7.122362 4.952491 8.348409 5.335802 4.463887 6.127502 3.278341 5.232261 2.978848 5.061450 4.042368 1.392071 0.000000 10.782399 11.135031 5.032601 5.742984 6.940966 2.389358 6.662553 6.315048 7.622160 6.398135 6.069980 6.139652 8.600625 6.300024 9.910977 6.001847 5.189692 6.243700 3.799632 6.092417 3.467028 5.894506 4.712206 1.388921 2.429087 0.000000 8.845629 9.289650 5.853751 5.436893 5.949750 3.685736 7.631891 4.360323 5.850561 5.051627 3.931378 4.010331 6.806535 5.379563 8.040731 6.153544 5.533456 6.891574 4.385800 6.439436 4.306064 6.397824 5.425318 2.398063 1.392962 2.795291 0.000000 10.666585 10.731916 6.289182 6.201378 7.402768 3.665524 7.415237 6.158187 7.527041 6.422038 5.584980 6.141321 8.337180 6.639786 9.648882 6.742075 6.136009 7.000992 4.790734 7.156769 4.658673 7.075289 5.941389 2.397722 2.794871 1.395958 2.415716 0.000000 9.736173 9.814612 6.638286 6.061988 6.959549 4.170922 7.867213 5.244836 6.688648 5.791557 4.528736 5.190696 7.462876 6.222830 8.736330 6.810441 6.285607 7.297887 5.036267 7.308873 4.998761 7.293052 6.240894 2.770951 2.420128 2.421216 1.396541 1.395023 0.000000 2.754796 4.469306 8.507937 4.007492 2.636095 7.688185 7.185714 2.190428 1.083352 2.202239 3.516085 2.675894 2.174374 2.695202 2.722745 5.004591 5.608569 6.173080 5.999636 6.235726 6.920203 7.141940 7.429201 7.281963 6.340335 8.161626 6.391000 8.195972 7.369865 0.000000 5.129016 5.178385 8.073166 2.432069 3.282188 6.469332 5.254508 2.220024 2.242206 1.082200 2.678022 3.518230 2.750586 2.156238 4.009062 3.874954 4.718403 4.496603 4.727012 5.899513 5.911641 6.896723 6.880554 5.852727 5.289761 6.300276 5.189197 6.215970 5.679100 3.102282 0.000000 5.323127 5.333374 8.991938 5.524347 5.323436 7.313113 8.614670 2.150680 3.089185 3.469856 1.094343 2.801519 3.350887 4.728241 4.321340 6.822845 7.032487 7.754525 6.606005 8.003210 7.230632 8.542990 8.177996 6.290574 5.128496 6.759740 4.337978 6.174285 4.970151 3.841180 3.676459 0.000000 5.389795 4.859870 9.100205 4.621018 5.033691 7.206729 7.434109 2.184842 2.814241 2.713988 1.090715 3.492957 2.802874 4.122200 4.010867 6.036981 6.530108 6.713267 6.157954 7.686138 7.039700 8.423448 8.119840 6.205652 5.329901 6.482888 4.632656 5.919692 4.975988 3.854827 2.408645 1.771585 0.000000 6.399449 6.436985 7.741347 4.529660 4.897997 5.784370 7.362344 2.147159 3.500663 3.058826 1.092930 2.758015 4.103898 4.099598 5.335022 5.769026 5.845032 6.567389 5.196770 6.942942 5.811565 7.429114 6.913825 4.693224 3.688469 5.057286 2.904888 4.512492 3.435853 4.324144 3.069889 1.769918 1.766269 0.000000 6.197690 7.344996 5.931607 4.062647 3.487201 4.741751 7.111674 2.153789 3.459364 3.079139 2.804567 1.092938 4.736295 3.300921 5.800233 4.872916 4.528051 6.082320 4.097417 5.232996 4.451125 5.531834 5.165119 4.123819 2.917022 5.133665 3.043967 5.199353 4.303727 3.651621 3.804225 3.190946 3.792750 2.581865 0.000000 4.905029 6.632271 6.536691 3.989871 2.482458 5.906681 7.196215 2.180042 2.715578 2.834391 3.490100 1.089604 4.126978 2.805920 4.929450 4.702337 4.617359 6.079703 4.720523 5.077418 5.251453 5.592811 5.655170 5.581430 4.518156 6.679744 4.807324 6.871648 6.041855 2.388111 3.865491 3.786417 4.341911 3.777342 1.770918 0.000000 5.139452 6.447297 7.462751 5.189677 4.115522 6.477840 8.449335 2.140860 3.082415 3.521527 2.751833 1.093944 4.142895 4.100896 4.935139 6.128720 6.006705 7.395167 5.780316 6.601272 6.170215 6.964231 6.750797 5.820079 4.526156 6.759775 4.333665 6.623294 5.518330 3.118192 4.339646 2.570752 3.772442 3.056492 1.769474 1.769136 0.000000 3.700254 2.795882 10.300948 4.864253 4.917732 8.735759 7.613838 2.908207 2.197668 2.807730 2.877446 4.345171 1.083937 4.166707 2.058509 6.253161 7.130687 6.908688 7.183023 8.177409 8.266462 9.157808 9.177565 7.953246 7.120429 8.359205 6.664728 7.971932 7.128820 3.118941 2.568476 3.240188 2.240107 3.843681 5.048788 4.787804 4.636938 0.000000 7.054482 8.340806 6.093412 2.087856 2.439169 5.806666 3.128943 5.172323 5.017054 3.972625 6.356614 5.319194 6.079015 2.568607 6.895172 1.092359 2.152427 2.080027 3.402349 2.609161 4.551067 3.995560 4.759272 6.181223 6.162257 7.022011 6.996715 7.766381 7.755525 4.864164 4.321546 7.268028 6.557788 6.427108 5.324771 4.784886 6.372083 6.453045 0.000000 8.533481 9.220873 4.502868 2.646041 4.071657 2.695449 3.882204 4.629015 5.498613 4.069433 5.083575 4.649274 6.612335 3.451360 7.848376 2.722434 2.158073 3.160887 1.082677 3.406392 2.142652 3.880043 3.379741 2.653172 3.031734 3.280759 3.878042 4.080116 4.334827 5.867235 4.099737 6.042421 5.418582 4.507276 3.957459 4.798894 5.639248 6.583660 3.754356 0.000000 8.593385 10.295595 4.511710 3.955817 3.663275 5.256283 4.439861 6.490881 6.622867 5.684843 7.715626 6.088540 7.903957 4.234449 8.704320 2.719922 2.153340 3.564109 3.404748 1.083130 3.881142 2.150779 3.375238 6.090695 6.218338 7.142943 7.378263 8.173336 8.278823 6.277904 6.230935 8.520172 8.172000 7.604771 5.862892 5.396772 7.050471 8.384502 2.365778 4.301110 0.000000 10.301021 12.121648 2.591425 5.745373 5.387382 4.504617 6.218162 7.649616 8.157315 7.244556 8.721852 6.846708 9.568360 5.953307 10.448965 4.684620 3.403113 5.457371 3.879850 2.168158 3.400256 1.082856 2.132568 5.675798 5.949344 6.826561 7.302568 8.032753 8.242078 7.821458 7.852725 9.407620 9.379694 8.381094 6.331058 6.243685 7.647817 10.036538 4.698745 4.962479 2.504273 0.000000 8.493603 9.574113 4.063770 4.767447 4.779586 2.655221 7.003216 4.314457 5.635810 4.819887 4.631911 3.440022 6.914267 4.600513 8.063060 5.100686 4.143087 6.099301 3.183872 4.713153 2.828666 4.494848 3.614170 2.148489 1.083322 3.403881 2.162786 3.878071 3.408782 5.835562 5.303021 5.108105 5.493841 3.911575 2.365476 3.780858 3.968485 7.077011 5.782749 3.231807 5.642089 5.304640 0.000000 11.618011 11.945804 5.081654 6.191106 7.555222 2.596076 6.558638 7.215421 8.450027 7.139843 7.021849 7.080516 9.421865 6.918370 10.737882 6.267088 5.428696 6.298458 4.074918 6.271827 3.676695 6.020706 4.833762 2.142322 3.402171 1.083247 3.878322 2.168811 3.411585 8.977890 6.981736 7.765121 7.361663 6.034178 6.087469 7.547289 7.759024 9.158569 7.305164 3.630738 7.318060 6.917298 4.284363 0.000000 8.226812 8.711214 6.471660 5.692680 5.882646 4.562318 8.233196 3.887318 5.399891 4.870923 3.371620 3.447320 6.309086 5.379860 7.471674 6.537789 6.017213 7.413390 5.026420 6.877299 5.023681 6.890053 6.032388 3.379625 2.143648 3.878707 1.083425 3.399550 2.156122 5.918448 5.115747 3.550480 4.206975 2.449723 2.612026 4.352110 3.539718 6.225033 7.277992 4.569139 7.739514 7.750258 2.485942 4.961692 0.000000 11.439215 11.278640 7.162758 6.943158 8.312695 4.533966 7.870678 6.981123 8.308485 7.188328 6.272546 7.096668 9.000366 7.474322 10.314824 7.497937 6.978668 7.591437 5.645022 8.039849 5.555359 7.982004 6.843370 3.379828 3.878814 2.147559 3.399889 1.083947 2.154566 9.046766 6.853610 6.850776 6.467916 5.215455 6.199103 7.862864 7.560270 8.529411 8.553137 4.870783 9.048998 8.943887 4.961990 2.495640 4.298403 0.000000 9.852568 9.678081 7.703583 6.721338 7.601355 5.254607 8.617497 5.495495 6.915348 6.162177 4.508879 5.584740 7.511536 6.806540 8.748593 7.608057 7.212611 8.074851 6.014176 8.280655 6.059335 8.324277 7.303082 3.854708 3.400948 3.402819 2.154188 2.153434 1.083760 7.678642 5.967604 4.800434 4.851041 3.459461 4.824931 6.538709 5.768549 7.077680 8.536525 5.248609 9.218972 9.277380 4.305218 4.309907 2.485086 2.483814 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7749,-.9323,-1.4325;-6.8678,.5448,.8504;5.4026,-1.0013,-2.0388;.0242,-1.4192,1.2683;-.7932,-1.9121,-.7812;4.4573,.7684,-.2614;1.7664,-3.1115,3.5379;-1.8225,1.0891,-.5354;-2.9627,.1092,-.3636;-1.6911,-.0598,.4726;-1.9114,2.4803,.0619;-1.0574,1.0427,-1.843;-4.2134,.4578,.3271;-.8174,-1.2143,.2111;-5.4337,.0732,-.0408;.9847,-2.4895,1.1149;2.1683,-2.0866,.2534;1.4071,-2.8258,2.4792;2.7324,-.8206,.41;2.6899,-2.9901,-.67;3.8204,-.448,-.3713;3.7932,-2.6292,-1.4417;4.3376,-1.3693,-1.2828;3.6782,1.8909,.0483;2.5968,2.2407,-.7554;4.0598,2.6647,1.1368;1.8778,3.3942,-.4508;3.3352,3.8219,1.4277;2.2436,4.1867,.6393;-3.0518,-.6094,-1.1695;-1.7413,.2357,1.5125;-2.4497,3.1445,-.6213;-2.42,2.4951,1.0266;-.906,2.8844,.2044;-.0248,1.3661,-1.6888;-1.0448,.0469,-2.2851;-1.5238,1.7282,-2.5567;-4.1478,1.0813,1.2113;.4959,-3.3692,.6901;2.3249,-.1198,1.1276;2.2393,-3.9673,-.793;4.222,-3.3044,-2.1716;2.3256,1.6164,-1.5982;4.9058,2.3593,1.7405;1.0327,3.6726,-1.0689;3.6233,4.4321,2.2759;1.6803,5.0828,.8721; 0.2116300 0.0735551 0.0639282 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= 762 RedAO= T EigKep= 1.22D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.66D-07 NBFU= 761 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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22241763754 -2150.22241763773 -0.000000000189 -2150.22241764 2 2.142989564582e+03 -1.094810800853e+04 3.708077083992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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. PT1902.800S 2024-09-21T08:47:56.000 -101.57451 -101.57304 -24.70515 -19.19299 -19.17930 -19.13361 -14.33712 -10.32548 -10.29118 -10.28891 -10.27266 -10.25874 -10.24404 -10.23704 -10.20981 -10.20878 -10.20225 -10.20147 -10.19973 -10.19440 -10.19339 -10.19175 -10.18191 -10.18173 -10.18113 -10.18077 -10.17692 -10.15961 -10.15771 -9.48891 -9.48735 -7.25370 -7.25223 -7.24361 -7.24334 -7.24197 -7.24180 -1.24274 -1.13151 -1.09481 -1.04660 -0.93647 -0.92468 -0.89566 -0.88850 -0.86509 -0.84459 -0.82086 -0.78036 -0.77494 -0.75992 -0.75851 -0.74263 -0.73162 -0.69334 -0.67533 -0.65871 -0.63554 -0.62113 -0.60499 -0.60065 -0.57631 -0.56658 -0.56244 -0.55313 -0.54173 -0.52568 -0.51925 -0.51199 -0.49881 -0.49217 -0.49214 -0.48942 -0.47675 -0.47052 -0.45783 -0.45512 -0.45263 -0.44504 -0.44050 -0.43582 -0.42945 -0.42439 -0.41621 -0.41355 -0.40790 -0.40420 -0.39916 -0.39708 -0.39113 -0.38432 -0.37957 -0.37703 -0.37456 -0.36928 -0.36592 -0.36140 -0.35657 -0.35550 -0.34752 -0.34145 -0.33954 -0.33308 -0.32895 -0.32336 -0.30699 -0.29301 -0.27523 -0.26530 -0.26333 -0.24816 -0.24118 -0.04391 -0.03614 -0.02984 -0.02213 -0.01880 -0.01460 -0.01087 -0.00146 0.00138 0.00895 0.01116 0.01501 0.01757 0.01843 0.02233 0.02855 0.03030 0.03663 0.03709 0.04142 0.04529 0.04711 0.05058 0.05444 0.05964 0.06186 0.06543 0.06922 0.07446 0.07487 0.07750 0.08182 0.08369 0.08551 0.08924 0.09148 0.09453 0.09653 0.09830 0.10249 0.10425 0.10637 0.10827 0.11346 0.11427 0.11612 0.12093 0.12336 0.12527 0.12816 0.13023 0.13249 0.13497 0.13566 0.13738 0.13883 0.14093 0.14380 0.14671 0.14773 0.15369 0.15413 0.15742 0.15847 0.16006 0.16375 0.16498 0.16808 0.17073 0.17413 0.17501 0.17851 0.18296 0.18738 0.18956 0.19132 0.19281 0.19518 0.19661 0.19841 0.20457 0.20519 0.20775 0.20867 0.21000 0.21133 0.21237 0.21478 0.21710 0.21981 0.22374 0.22605 0.22680 0.22887 0.22946 0.23273 0.23463 0.23672 0.23763 0.23993 0.24124 0.24342 0.24629 0.24834 0.24898 0.25264 0.25513 0.25837 0.25912 0.26140 0.26424 0.26723 0.26780 0.26999 0.27227 0.27543 0.27751 0.27993 0.28189 0.28626 0.29217 0.29269 0.29752 0.30081 0.30278 0.30454 0.30716 0.30996 0.31269 0.31585 0.31829 0.32186 0.32775 0.32886 0.32914 0.33129 0.33611 0.33944 0.34435 0.34840 0.35068 0.35581 0.35701 0.36070 0.36284 0.36392 0.36829 0.37049 0.37535 0.37754 0.38432 0.38671 0.39361 0.39460 0.39606 0.40148 0.40416 0.40884 0.41456 0.41550 0.43011 0.43165 0.43288 0.44237 0.44649 0.45389 0.45639 0.46434 0.46687 0.47299 0.48086 0.48763 0.48994 0.49871 0.50124 0.51141 0.52026 0.52167 0.52644 0.52812 0.53665 0.54297 0.54565 0.55313 0.55493 0.55932 0.56106 0.56870 0.57124 0.57497 0.58275 0.58550 0.58913 0.59636 0.59859 0.60643 0.60895 0.61782 0.61894 0.62443 0.63050 0.63594 0.64069 0.64389 0.64733 0.65259 0.66244 0.66543 0.66762 0.67677 0.68086 0.68240 0.68535 0.68594 0.69314 0.69667 0.70058 0.70278 0.70468 0.70935 0.71248 0.71617 0.71780 0.72379 0.72850 0.73122 0.73254 0.73641 0.74013 0.74623 0.74636 0.74904 0.75106 0.75816 0.76262 0.76628 0.76870 0.77440 0.77683 0.78698 0.78741 0.79490 0.79995 0.80936 0.81202 0.81429 0.81465 0.82057 0.83506 0.83603 0.84289 0.84667 0.85193 0.85726 0.86158 0.86359 0.86460 0.87628 0.88256 0.88440 0.88895 0.89189 0.89969 0.90362 0.91174 0.91527 0.91858 0.92681 0.93448 0.93544 0.93894 0.94373 0.94538 0.94786 0.95906 0.96105 0.96486 0.97009 0.97951 0.98827 0.99580 1.00150 1.00783 1.01251 1.01446 1.01899 1.02019 1.03236 1.03717 1.05434 1.06120 1.06256 1.06851 1.07288 1.08347 1.09094 1.09424 1.09867 1.10883 1.11603 1.12234 1.13061 1.13943 1.14181 1.15494 1.16011 1.17232 1.17674 1.17979 1.19533 1.20920 1.22014 1.22144 1.22649 1.25116 1.26121 1.27517 1.28626 1.30155 1.31025 1.31873 1.32577 1.33031 1.33389 1.33895 1.35404 1.35959 1.37471 1.38068 1.39507 1.41326 1.42714 1.44512 1.44931 1.45127 1.45852 1.46466 1.46760 1.47625 1.48397 1.49249 1.49631 1.50017 1.50594 1.51506 1.51882 1.52406 1.53588 1.54460 1.54612 1.56101 1.56302 1.56779 1.57490 1.57544 1.58341 1.58656 1.59497 1.60097 1.60715 1.61519 1.61735 1.62841 1.64428 1.64600 1.64916 1.65562 1.66263 1.66937 1.67426 1.68441 1.68864 1.69741 1.69949 1.70268 1.72081 1.72971 1.73132 1.74043 1.74439 1.75006 1.75633 1.75932 1.77150 1.77691 1.78485 1.79145 1.79828 1.80599 1.81604 1.81902 1.83536 1.83831 1.84395 1.85423 1.86038 1.86860 1.88042 1.89531 1.90002 1.90978 1.91397 1.91716 1.92506 1.93420 1.94008 1.94589 1.96412 1.96687 1.97148 1.97866 1.98107 1.99123 2.00790 2.01130 2.01676 2.02227 2.02857 2.03085 2.03620 2.04209 2.05613 2.06479 2.07531 2.07747 2.08154 2.08635 2.09396 2.09931 2.10046 2.10665 2.13464 2.14314 2.15616 2.16168 2.17891 2.18965 2.20225 2.20932 2.22548 2.23422 2.23953 2.24130 2.25413 2.27172 2.28386 2.29070 2.30926 2.32192 2.32548 2.33663 2.34002 2.34314 2.35434 2.38420 2.40872 2.41218 2.42063 2.44088 2.44932 2.45930 2.46262 2.47991 2.49212 2.49717 2.50984 2.53234 2.53722 2.55197 2.55562 2.56789 2.58326 2.58573 2.59821 2.60518 2.62807 2.63472 2.64755 2.65596 2.66421 2.66734 2.67579 2.68075 2.69483 2.70297 2.71932 2.72694 2.72956 2.73826 2.74826 2.75139 2.75661 2.76268 2.76341 2.76798 2.77416 2.78175 2.79007 2.79969 2.80542 2.81136 2.82167 2.82954 2.83698 2.84700 2.85138 2.86059 2.86533 2.87823 2.88448 2.88763 2.90111 2.90849 2.92225 2.93311 2.93505 2.94678 2.95810 2.96688 2.96955 2.97277 2.98967 3.00146 3.01885 3.04206 3.05674 3.05730 3.06737 3.08039 3.09278 3.09931 3.10322 3.11559 3.12095 3.14194 3.15286 3.15909 3.16704 3.17624 3.18525 3.19172 3.20963 3.22183 3.24076 3.26834 3.28934 3.29961 3.33438 3.35346 3.36438 3.37929 3.38985 3.39642 3.41801 3.44694 3.46197 3.52646 3.54550 3.56408 3.57246 3.61706 3.64212 3.64763 3.65899 3.67691 3.69918 3.72254 3.77354 3.77847 3.78916 3.81555 3.84245 3.84931 3.87675 3.88538 3.89634 3.95679 3.96812 3.97448 3.99569 4.00807 4.03503 4.05958 4.07655 4.10095 4.13583 4.15957 4.16605 4.17011 4.19230 4.23514 4.23748 4.31838 4.32979 4.53252 4.55714 4.61616 4.84154 4.85364 4.86728 5.11546 5.12673 5.16404 5.28684 5.40650 5.44080 5.65094 5.86147 5.90078 6.33601 6.46211 6.74593 9.74640 9.77954 23.49678 23.55752 23.60843 23.76599 23.79622 23.86247 23.88348 23.91506 23.94835 23.95152 23.98153 23.98784 24.00663 24.01087 24.04325 24.07734 24.08672 24.09752 24.17104 24.18164 24.19506 24.35096 25.79515 25.85929 25.91380 26.04427 26.43300 26.53107 35.87190 49.92671 49.98381 50.01883 66.80502 215.73654 215.77169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.365613 0.516125 -0.188607 0.150895 -0.271308 -0.025958 -0.355561 0.254114 0.744200 -0.130767 -0.665439 -0.733808 -0.789676 -0.709137 -0.637119 0.539767 1.214775 -0.393572 0.699891 -0.453139 -1.267686 0.136277 -0.474288 -0.627665 0.555137 -0.154123 -0.148476 -0.191092 -0.230914 0.188326 0.210456 0.169341 0.156185 0.174134 0.160533 0.159135 0.171334 0.204350 0.254034 0.195749 0.174066 0.184439 0.185992 0.167484 0.178370 0.171626 0.165986 -0.00000 -1.4693 4.1999 -1.3208 4.6413 -226.7948 -169.6689 -200.0933 -6.1723 -4.6910 18.6201 -27.9425 29.1834 -1.2409 -6.1723 -4.6910 18.6201 18.9055 1.5249 -100.7899 8.5340 7.0029 47.2516 -45.1392 73.8294 -41.2059 62.2352 -16773.7815 -4487.9933 -2239.3756 -102.0511 110.9170 -72.3706 340.0693 -198.5801 351.0367 -3250.5572 -2843.5200 -1260.2806 245.5168 -103.2502 139.6533 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction CyfluthrinCONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2224176 RMSD=1.878e-09 Dipole=-1.4854079,-0.6749096,0.8200547 Quadrupole=5.8394513,-0.4722771,-5.3671742,23.9500804,6.8294263,4.9653838 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -3.4960717416 4.7787931716 0.8991725704 0 -5.5276278099 4.0475710127 -1.0822973881 0 4.7666322771 -2.6781455277 2.0948617897 0 0.78480965 0.6572397631 -1.5189180477 0 0.7332522292 1.9512029985 0.3343784074 0 2.697114303 -3.6209355218 0.6761573879 0 2.9660144915 0.2350098422 -3.9916068856 0 -2.0723948198 0.485801522 0.6633348863 0 -2.2591982517 1.9230306119 0.2281853009 0 -1.3035417 1.0169395064 -0.5532211329 0 -3.139594666 -0.549782915 0.3654433823 0 -1.3480332541 0.2447885517 1.9727825658 0 -3.4784915091 2.3984393489 -0.4426474267 0 0.1413605904 1.286583166 -0.4903640902 0 -4.070647285 3.5718705687 -0.231146273 0 2.2250135557 0.7876709128 -1.5391957862 0 2.9048738344 -0.1406918069 -0.548487293 0 2.6198794158 0.4786868151 -2.9181477523 0 2.444066438 -1.4495000395 -0.4061946765 0 3.9915193685 0.3170712009 0.1935456571 0 3.0663370678 -2.3064445467 0.494514156 0 4.631878111 -0.5438260325 1.0832728341 0 4.1606717896 -1.8353218091 1.2209928492 0 1.337842387 -3.9416478605 0.5647703836 0 0.3953164085 -3.2991377714 1.3626978679 0 0.9806478406 -4.9548375278 -0.3155474263 0 -0.940593374 -3.6817055738 1.2661036475 0 -0.360396993 -5.3335776268 -0.3983411094 0 -1.3220392764 -4.6977302574 0.3871729609 0 -1.7551624095 2.6441680036 0.8602932731 0 -1.6472131358 0.6453153304 -1.5097467142 0 -3.9108886271 -0.5226197723 1.1413000774 0 -3.6200109338 -0.3963390101 -0.6016731416 0 -2.6940634275 -1.5477792915 0.3660628034 0 -0.8294002028 -0.7169061974 1.9467926046 0 -0.6199022941 1.0236161852 2.1974812349 0 -2.0781610431 0.2136776806 2.7868217884 0 -3.9434462857 1.7455698394 -1.1723714072 0 2.5070859637 1.8230276274 -1.3349422912 0 1.598914886 -1.8028208024 -0.9833191323 0 4.3362338409 1.3381199917 0.0849126584 0 5.4765041989 -0.22079274 1.6789511832 0 0.706566159 -2.5134332293 2.0404727421 0 1.7420389498 -5.4302175767 -0.9219474215 0 -1.6815942662 -3.1851286693 1.8810329578 0 -0.650367094 -6.1219933985 -1.08336632 0 -2.3629164722 -4.9909860405 0.315678869 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4961,4.7788,.8992;-5.5276,4.0476,-1.0823;4.7666,-2.6781,2.0949;.7848,.6572,-1.5189;.7333,1.9512,.3344;2.6971,-3.6209,.6762;2.966,.235,-3.9916;-2.0724,.4858,.6633;-2.2592,1.923,.2282;-1.3035,1.0169,-.5532;-3.1396,-.5498,.3654;-1.348,.2448,1.9728;-3.4785,2.3984,-.4426;.1414,1.2866,-.4904;-4.0706,3.5719,-.2311;2.225,.7877,-1.5392;2.9049,-.1407,-.5485;2.6199,.4787,-2.9181;2.4441,-1.4495,-.4062;3.9915,.3171,.1935;3.0663,-2.3064,.4945;4.6319,-.5438,1.0833;4.1607,-1.8353,1.221;1.3378,-3.9416,.5648;.3953,-3.2991,1.3627;.9806,-4.9548,-.3155;-.9406,-3.6817,1.2661;-.3604,-5.3336,-.3983;-1.322,-4.6977,.3872;-1.7552,2.6442,.8603;-1.6472,.6453,-1.5097;-3.9109,-.5226,1.1413;-3.62,-.3963,-.6017;-2.6941,-1.5478,.3661;-.8294,-.7169,1.9468;-.6199,1.0236,2.1975;-2.0782,.2137,2.7868;-3.9434,1.7456,-1.1724;2.5071,1.823,-1.3349;1.5989,-1.8028,-.9833;4.3362,1.3381,.0849;5.4765,-.2208,1.679;.7066,-2.5134,2.0405;1.742,-5.4302,-.9219;-1.6816,-3.1851,1.881;-.6504,-6.122,-1.0834;-2.3629,-4.991,.3157; oldchk=opt-b3lyp-pople.chk #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 Cyfluthrin CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 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 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 791 A 762 A 762 1222 791 112 112 2946.8551911794 47 47 47 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 -0.0549799414 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930551 0.000000 11.194100 12.700449 0.000000 6.415630 7.178569 6.327647 0.000000 5.118734 6.752803 6.387357 2.260908 0.000000 10.438426 11.381763 2.680388 5.174751 5.917964 0.000000 9.291084 9.754059 6.983824 3.324172 5.161850 6.060416 0.000000 4.529045 5.260425 7.670210 3.599338 3.182337 6.293939 6.864179 0.000000 3.183624 4.112623 8.603348 3.731029 2.994467 7.449918 6.925237 1.513234 0.000000 4.590009 5.225663 7.583733 2.328769 2.410230 6.247120 5.537420 1.534031 1.531299 0.000000 5.367091 5.379063 8.368348 4.517596 4.610297 6.602703 7.541767 1.516605 2.628449 2.582567 0.000000 5.130683 6.423681 6.778465 4.112312 3.150868 5.743542 7.361049 1.515731 2.586569 2.641759 2.534675 0.000000 2.732558 2.706981 10.009632 4.729257 4.306109 8.696132 7.668585 2.618872 1.470614 2.578987 3.075691 3.874450 0.000000 5.230417 6.333314 6.617825 1.366756 1.213365 5.654767 4.619868 2.621638 2.585355 1.471190 3.856075 3.061163 3.787061 0.000000 1.750548 1.753152 11.071157 5.807658 5.101356 9.917775 8.648139 3.783772 2.492189 3.779984 4.267412 4.831087 1.331286 4.799036 0.000000 7.389554 8.422538 5.628329 1.446240 2.662600 4.956458 2.620847 4.838387 4.951851 3.670887 5.847688 5.039383 6.027185 2.385492 7.007004 0.000000 8.201778 9.430460 4.110001 2.464367 3.141881 3.695269 3.464096 5.160834 5.615141 4.364733 6.126845 4.959094 6.870644 3.110868 7.908332 1.518411 0.000000 8.394505 9.082354 6.301143 2.314564 4.038142 5.452696 1.153907 5.902924 5.982553 4.612573 6.709043 6.302399 6.855923 3.562287 7.845439 1.467276 2.465794 0.000000 8.705220 9.706844 3.627556 2.903384 3.878159 2.439396 3.995646 5.028688 5.822122 4.488820 5.708081 4.786457 7.062907 3.577106 8.227168 2.517262 1.394837 3.171549 0.000000 8.744649 10.303328 3.631408 3.651196 3.647811 4.173284 4.309744 6.084425 6.453819 5.393065 7.185664 5.628653 7.780610 4.028822 8.704747 2.518809 1.393183 3.404431 2.423855 0.000000 9.665896 10.803522 2.364377 4.247670 4.857622 1.377391 5.156970 5.850787 6.805933 5.589139 6.451055 5.308553 8.114739 4.736594 9.274574 3.797019 2.409234 4.427476 1.390270 2.798103 0.000000 9.717394 11.357208 2.365754 4.797280 4.688848 3.657548 5.397786 6.795863 7.369090 6.351638 7.804557 6.096924 8.761476 5.098184 9.715997 3.800424 2.409917 4.594022 2.797370 1.393850 2.429893 0.000000 10.123033 11.566189 1.356903 5.011628 5.183730 2.372185 5.734516 6.674557 7.505039 6.414114 7.461800 5.936150 8.890964 5.369348 9.954951 4.271476 2.753154 4.986097 2.396525 2.391037 1.395456 1.381652 0.000000 9.976204 10.661854 3.961593 5.079111 5.928263 1.401029 6.391869 5.589431 6.888138 5.728386 5.620669 5.169398 8.025501 5.466194 9.291835 5.251686 4.259366 5.771802 2.894358 5.031550 2.380445 4.760747 3.582681 0.000000 8.978348 9.748508 4.475500 4.910024 5.360757 2.423461 6.911387 4.572141 5.966960 5.018505 4.587926 3.996359 7.122362 4.952491 8.348409 5.335802 4.463887 6.127502 3.278341 5.232261 2.978848 5.061450 4.042368 1.392071 0.000000 10.782399 11.135031 5.032601 5.742984 6.940966 2.389358 6.662553 6.315048 7.622160 6.398135 6.069980 6.139652 8.600625 6.300024 9.910977 6.001847 5.189692 6.243700 3.799632 6.092417 3.467028 5.894506 4.712206 1.388921 2.429087 0.000000 8.845629 9.289650 5.853751 5.436893 5.949750 3.685736 7.631891 4.360323 5.850561 5.051627 3.931378 4.010331 6.806535 5.379563 8.040731 6.153544 5.533456 6.891574 4.385800 6.439436 4.306064 6.397824 5.425318 2.398063 1.392962 2.795291 0.000000 10.666585 10.731916 6.289182 6.201378 7.402768 3.665524 7.415237 6.158187 7.527041 6.422038 5.584980 6.141321 8.337180 6.639786 9.648882 6.742075 6.136009 7.000992 4.790734 7.156769 4.658673 7.075289 5.941389 2.397722 2.794871 1.395958 2.415716 0.000000 9.736173 9.814612 6.638286 6.061988 6.959549 4.170922 7.867213 5.244836 6.688648 5.791557 4.528736 5.190696 7.462876 6.222830 8.736330 6.810441 6.285607 7.297887 5.036267 7.308873 4.998761 7.293052 6.240894 2.770951 2.420128 2.421216 1.396541 1.395023 0.000000 2.754796 4.469306 8.507937 4.007492 2.636095 7.688185 7.185714 2.190428 1.083352 2.202239 3.516085 2.675894 2.174374 2.695202 2.722745 5.004591 5.608569 6.173080 5.999636 6.235726 6.920203 7.141940 7.429201 7.281963 6.340335 8.161626 6.391000 8.195972 7.369865 0.000000 5.129016 5.178385 8.073166 2.432069 3.282188 6.469332 5.254508 2.220024 2.242206 1.082200 2.678022 3.518230 2.750586 2.156238 4.009062 3.874954 4.718403 4.496603 4.727012 5.899513 5.911641 6.896723 6.880554 5.852727 5.289761 6.300276 5.189197 6.215970 5.679100 3.102282 0.000000 5.323127 5.333374 8.991938 5.524347 5.323436 7.313113 8.614670 2.150680 3.089185 3.469856 1.094343 2.801519 3.350887 4.728241 4.321340 6.822845 7.032487 7.754525 6.606005 8.003210 7.230632 8.542990 8.177996 6.290574 5.128496 6.759740 4.337978 6.174285 4.970151 3.841180 3.676459 0.000000 5.389795 4.859870 9.100205 4.621018 5.033691 7.206729 7.434109 2.184842 2.814241 2.713988 1.090715 3.492957 2.802874 4.122200 4.010867 6.036981 6.530108 6.713267 6.157954 7.686138 7.039700 8.423448 8.119840 6.205652 5.329901 6.482888 4.632656 5.919692 4.975988 3.854827 2.408645 1.771585 0.000000 6.399449 6.436985 7.741347 4.529660 4.897997 5.784370 7.362344 2.147159 3.500663 3.058826 1.092930 2.758015 4.103898 4.099598 5.335022 5.769026 5.845032 6.567389 5.196770 6.942942 5.811565 7.429114 6.913825 4.693224 3.688469 5.057286 2.904888 4.512492 3.435853 4.324144 3.069889 1.769918 1.766269 0.000000 6.197690 7.344996 5.931607 4.062647 3.487201 4.741751 7.111674 2.153789 3.459364 3.079139 2.804567 1.092938 4.736295 3.300921 5.800233 4.872916 4.528051 6.082320 4.097417 5.232996 4.451125 5.531834 5.165119 4.123819 2.917022 5.133665 3.043967 5.199353 4.303727 3.651621 3.804225 3.190946 3.792750 2.581865 0.000000 4.905029 6.632271 6.536691 3.989871 2.482458 5.906681 7.196215 2.180042 2.715578 2.834391 3.490100 1.089604 4.126978 2.805920 4.929450 4.702337 4.617359 6.079703 4.720523 5.077418 5.251453 5.592811 5.655170 5.581430 4.518156 6.679744 4.807324 6.871648 6.041855 2.388111 3.865491 3.786417 4.341911 3.777342 1.770918 0.000000 5.139452 6.447297 7.462751 5.189677 4.115522 6.477840 8.449335 2.140860 3.082415 3.521527 2.751833 1.093944 4.142895 4.100896 4.935139 6.128720 6.006705 7.395167 5.780316 6.601272 6.170215 6.964231 6.750797 5.820079 4.526156 6.759775 4.333665 6.623294 5.518330 3.118192 4.339646 2.570752 3.772442 3.056492 1.769474 1.769136 0.000000 3.700254 2.795882 10.300948 4.864253 4.917732 8.735759 7.613838 2.908207 2.197668 2.807730 2.877446 4.345171 1.083937 4.166707 2.058509 6.253161 7.130687 6.908688 7.183023 8.177409 8.266462 9.157808 9.177565 7.953246 7.120429 8.359205 6.664728 7.971932 7.128820 3.118941 2.568476 3.240188 2.240107 3.843681 5.048788 4.787804 4.636938 0.000000 7.054482 8.340806 6.093412 2.087856 2.439169 5.806666 3.128943 5.172323 5.017054 3.972625 6.356614 5.319194 6.079015 2.568607 6.895172 1.092359 2.152427 2.080027 3.402349 2.609161 4.551067 3.995560 4.759272 6.181223 6.162257 7.022011 6.996715 7.766381 7.755525 4.864164 4.321546 7.268028 6.557788 6.427108 5.324771 4.784886 6.372083 6.453045 0.000000 8.533481 9.220873 4.502868 2.646041 4.071657 2.695449 3.882204 4.629015 5.498613 4.069433 5.083575 4.649274 6.612335 3.451360 7.848376 2.722434 2.158073 3.160887 1.082677 3.406392 2.142652 3.880043 3.379741 2.653172 3.031734 3.280759 3.878042 4.080116 4.334827 5.867235 4.099737 6.042421 5.418582 4.507276 3.957459 4.798894 5.639248 6.583660 3.754356 0.000000 8.593385 10.295595 4.511710 3.955817 3.663275 5.256283 4.439861 6.490881 6.622867 5.684843 7.715626 6.088540 7.903957 4.234449 8.704320 2.719922 2.153340 3.564109 3.404748 1.083130 3.881142 2.150779 3.375238 6.090695 6.218338 7.142943 7.378263 8.173336 8.278823 6.277904 6.230935 8.520172 8.172000 7.604771 5.862892 5.396772 7.050471 8.384502 2.365778 4.301110 0.000000 10.301021 12.121648 2.591425 5.745373 5.387382 4.504617 6.218162 7.649616 8.157315 7.244556 8.721852 6.846708 9.568360 5.953307 10.448965 4.684620 3.403113 5.457371 3.879850 2.168158 3.400256 1.082856 2.132568 5.675798 5.949344 6.826561 7.302568 8.032753 8.242078 7.821458 7.852725 9.407620 9.379694 8.381094 6.331058 6.243685 7.647817 10.036538 4.698745 4.962479 2.504273 0.000000 8.493603 9.574113 4.063770 4.767447 4.779586 2.655221 7.003216 4.314457 5.635810 4.819887 4.631911 3.440022 6.914267 4.600513 8.063060 5.100686 4.143087 6.099301 3.183872 4.713153 2.828666 4.494848 3.614170 2.148489 1.083322 3.403881 2.162786 3.878071 3.408782 5.835562 5.303021 5.108105 5.493841 3.911575 2.365476 3.780858 3.968485 7.077011 5.782749 3.231807 5.642089 5.304640 0.000000 11.618011 11.945804 5.081654 6.191106 7.555222 2.596076 6.558638 7.215421 8.450027 7.139843 7.021849 7.080516 9.421865 6.918370 10.737882 6.267088 5.428696 6.298458 4.074918 6.271827 3.676695 6.020706 4.833762 2.142322 3.402171 1.083247 3.878322 2.168811 3.411585 8.977890 6.981736 7.765121 7.361663 6.034178 6.087469 7.547289 7.759024 9.158569 7.305164 3.630738 7.318060 6.917298 4.284363 0.000000 8.226812 8.711214 6.471660 5.692680 5.882646 4.562318 8.233196 3.887318 5.399891 4.870923 3.371620 3.447320 6.309086 5.379860 7.471674 6.537789 6.017213 7.413390 5.026420 6.877299 5.023681 6.890053 6.032388 3.379625 2.143648 3.878707 1.083425 3.399550 2.156122 5.918448 5.115747 3.550480 4.206975 2.449723 2.612026 4.352110 3.539718 6.225033 7.277992 4.569139 7.739514 7.750258 2.485942 4.961692 0.000000 11.439215 11.278640 7.162758 6.943158 8.312695 4.533966 7.870678 6.981123 8.308485 7.188328 6.272546 7.096668 9.000366 7.474322 10.314824 7.497937 6.978668 7.591437 5.645022 8.039849 5.555359 7.982004 6.843370 3.379828 3.878814 2.147559 3.399889 1.083947 2.154566 9.046766 6.853610 6.850776 6.467916 5.215455 6.199103 7.862864 7.560270 8.529411 8.553137 4.870783 9.048998 8.943887 4.961990 2.495640 4.298403 0.000000 9.852568 9.678081 7.703583 6.721338 7.601355 5.254607 8.617497 5.495495 6.915348 6.162177 4.508879 5.584740 7.511536 6.806540 8.748593 7.608057 7.212611 8.074851 6.014176 8.280655 6.059335 8.324277 7.303082 3.854708 3.400948 3.402819 2.154188 2.153434 1.083760 7.678642 5.967604 4.800434 4.851041 3.459461 4.824931 6.538709 5.768549 7.077680 8.536525 5.248609 9.218972 9.277380 4.305218 4.309907 2.485086 2.483814 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7749,-.9323,-1.4325;-6.8678,.5448,.8504;5.4026,-1.0013,-2.0388;.0242,-1.4192,1.2683;-.7932,-1.9121,-.7812;4.4573,.7684,-.2614;1.7664,-3.1115,3.5379;-1.8225,1.0891,-.5354;-2.9627,.1092,-.3636;-1.6911,-.0598,.4726;-1.9114,2.4803,.0619;-1.0574,1.0427,-1.843;-4.2134,.4578,.3271;-.8174,-1.2143,.2111;-5.4337,.0732,-.0408;.9847,-2.4895,1.1149;2.1683,-2.0866,.2534;1.4071,-2.8258,2.4792;2.7324,-.8206,.41;2.6899,-2.9901,-.67;3.8204,-.448,-.3713;3.7932,-2.6292,-1.4417;4.3376,-1.3693,-1.2828;3.6782,1.8909,.0483;2.5968,2.2407,-.7554;4.0598,2.6647,1.1368;1.8778,3.3942,-.4508;3.3352,3.8219,1.4277;2.2436,4.1867,.6393;-3.0518,-.6094,-1.1695;-1.7413,.2357,1.5125;-2.4497,3.1445,-.6213;-2.42,2.4951,1.0266;-.906,2.8844,.2044;-.0248,1.3661,-1.6888;-1.0448,.0469,-2.2851;-1.5238,1.7282,-2.5567;-4.1478,1.0813,1.2113;.4959,-3.3692,.6901;2.3249,-.1198,1.1276;2.2393,-3.9673,-.793;4.222,-3.3044,-2.1716;2.3256,1.6164,-1.5982;4.9058,2.3593,1.7405;1.0327,3.6726,-1.0689;3.6233,4.4321,2.2759;1.6803,5.0828,.8721; 0.2116300 0.0735551 0.0639282 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= 762 RedAO= T EigKep= 1.22D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.66D-07 NBFU= 761 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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22241763755 -2150.22241763774 -0.000000000186 -2150.22241764 2 2.142989564582e+03 -1.094810800853e+04 3.708077083991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6612 265.99 0.0387 0.000 109 115 0.10464 112 113 0.66086 -2150.05112195 2 Singlet-A 5.0343 246.28 0.0773 0.000 112 113 0.10600 112 114 0.63021 112 115 -0.26295 3 Singlet-A 5.1108 242.59 0.0912 0.000 108 115 -0.10304 109 115 -0.10231 109 118 -0.19270 110 113 0.14015 111 113 -0.16147 112 114 0.14362 112 115 0.32089 112 116 0.43688 112 118 0.12970 4 Singlet-A 5.1275 241.80 0.1402 0.000 111 114 0.55149 111 115 0.10162 111 117 -0.36703 112 116 0.11858 5 Singlet-A 5.1572 240.41 0.0142 0.000 111 113 0.67437 112 115 0.12823 6 Singlet-A 5.1896 238.91 0.0722 0.000 109 118 0.10512 110 113 -0.18240 110 114 0.11163 112 114 0.22647 112 115 0.50905 112 116 -0.29485 7 Singlet-A 5.2604 235.69 0.1291 0.000 111 114 0.34486 111 117 0.56718 111 119 -0.18245 8 Singlet-A 5.3211 233.01 0.0159 0.000 108 113 0.18988 109 113 -0.10748 110 113 0.51697 110 114 -0.11707 110 115 0.13582 112 113 -0.11450 112 116 -0.29998 112 118 0.10216 9 Singlet-A 5.4979 225.51 0.1005 0.000 109 113 0.67267 10 Singlet-A 5.5180 224.69 0.0047 0.000 108 113 -0.23934 108 115 0.12263 109 114 0.10558 109 115 -0.12073 110 116 -0.14992 112 116 -0.12691 112 118 0.55064 PT65280.800S 2024-09-21T11:04:40.000 -101.57451 -101.57304 -24.70515 -19.19299 -19.17930 -19.13361 -14.33712 -10.32548 -10.29118 -10.28891 -10.27266 -10.25874 -10.24404 -10.23704 -10.20981 -10.20878 -10.20225 -10.20147 -10.19973 -10.19440 -10.19339 -10.19175 -10.18191 -10.18173 -10.18113 -10.18077 -10.17692 -10.15961 -10.15771 -9.48891 -9.48735 -7.25370 -7.25223 -7.24361 -7.24334 -7.24197 -7.24180 -1.24274 -1.13151 -1.09481 -1.04660 -0.93647 -0.92468 -0.89566 -0.88850 -0.86509 -0.84459 -0.82086 -0.78036 -0.77494 -0.75992 -0.75851 -0.74263 -0.73162 -0.69334 -0.67533 -0.65871 -0.63554 -0.62113 -0.60499 -0.60065 -0.57631 -0.56658 -0.56244 -0.55313 -0.54173 -0.52568 -0.51925 -0.51199 -0.49881 -0.49217 -0.49214 -0.48942 -0.47675 -0.47052 -0.45783 -0.45512 -0.45263 -0.44504 -0.44050 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0.21710 0.21981 0.22374 0.22605 0.22680 0.22887 0.22946 0.23273 0.23463 0.23672 0.23763 0.23993 0.24124 0.24342 0.24629 0.24834 0.24898 0.25264 0.25513 0.25837 0.25912 0.26140 0.26424 0.26723 0.26780 0.26999 0.27227 0.27543 0.27751 0.27993 0.28189 0.28626 0.29217 0.29269 0.29752 0.30081 0.30278 0.30454 0.30716 0.30996 0.31269 0.31585 0.31829 0.32186 0.32775 0.32886 0.32914 0.33129 0.33611 0.33944 0.34435 0.34840 0.35068 0.35581 0.35701 0.36070 0.36284 0.36392 0.36829 0.37049 0.37535 0.37754 0.38432 0.38671 0.39361 0.39460 0.39606 0.40148 0.40416 0.40884 0.41456 0.41550 0.43011 0.43165 0.43288 0.44237 0.44649 0.45389 0.45639 0.46434 0.46687 0.47299 0.48086 0.48763 0.48994 0.49871 0.50124 0.51141 0.52026 0.52167 0.52644 0.52812 0.53665 0.54297 0.54565 0.55313 0.55493 0.55932 0.56106 0.56870 0.57124 0.57497 0.58275 0.58550 0.58913 0.59636 0.59859 0.60643 0.60895 0.61782 0.61894 0.62443 0.63050 0.63594 0.64069 0.64389 0.64733 0.65259 0.66244 0.66543 0.66762 0.67677 0.68086 0.68240 0.68535 0.68594 0.69314 0.69667 0.70058 0.70278 0.70468 0.70935 0.71248 0.71617 0.71780 0.72379 0.72850 0.73122 0.73254 0.73641 0.74013 0.74623 0.74636 0.74904 0.75106 0.75816 0.76262 0.76628 0.76870 0.77440 0.77683 0.78698 0.78741 0.79490 0.79995 0.80936 0.81202 0.81429 0.81465 0.82057 0.83506 0.83603 0.84289 0.84667 0.85193 0.85726 0.86158 0.86359 0.86460 0.87628 0.88256 0.88440 0.88895 0.89189 0.89969 0.90362 0.91174 0.91527 0.91858 0.92681 0.93448 0.93544 0.93894 0.94373 0.94538 0.94786 0.95906 0.96105 0.96486 0.97009 0.97951 0.98827 0.99580 1.00150 1.00783 1.01251 1.01446 1.01899 1.02019 1.03236 1.03717 1.05434 1.06120 1.06256 1.06851 1.07288 1.08347 1.09094 1.09424 1.09867 1.10883 1.11603 1.12234 1.13061 1.13943 1.14181 1.15494 1.16011 1.17232 1.17674 1.17979 1.19533 1.20920 1.22014 1.22144 1.22649 1.25116 1.26121 1.27517 1.28626 1.30155 1.31025 1.31873 1.32577 1.33031 1.33389 1.33895 1.35404 1.35959 1.37471 1.38068 1.39507 1.41326 1.42714 1.44512 1.44931 1.45127 1.45852 1.46466 1.46760 1.47625 1.48397 1.49249 1.49631 1.50017 1.50594 1.51506 1.51882 1.52406 1.53588 1.54460 1.54612 1.56101 1.56302 1.56779 1.57490 1.57544 1.58341 1.58656 1.59497 1.60097 1.60715 1.61519 1.61735 1.62841 1.64428 1.64600 1.64916 1.65562 1.66263 1.66937 1.67426 1.68441 1.68864 1.69741 1.69949 1.70268 1.72081 1.72971 1.73132 1.74043 1.74439 1.75006 1.75633 1.75932 1.77150 1.77691 1.78485 1.79145 1.79828 1.80599 1.81604 1.81902 1.83536 1.83831 1.84395 1.85423 1.86038 1.86860 1.88042 1.89531 1.90002 1.90978 1.91397 1.91716 1.92506 1.93420 1.94008 1.94589 1.96412 1.96687 1.97148 1.97866 1.98107 1.99123 2.00790 2.01130 2.01676 2.02227 2.02857 2.03085 2.03620 2.04209 2.05613 2.06479 2.07531 2.07747 2.08154 2.08635 2.09396 2.09931 2.10046 2.10665 2.13464 2.14314 2.15616 2.16168 2.17891 2.18965 2.20225 2.20932 2.22548 2.23422 2.23953 2.24130 2.25413 2.27172 2.28386 2.29070 2.30926 2.32192 2.32548 2.33663 2.34002 2.34314 2.35434 2.38420 2.40872 2.41218 2.42063 2.44088 2.44932 2.45930 2.46262 2.47991 2.49212 2.49717 2.50984 2.53234 2.53722 2.55197 2.55562 2.56789 2.58326 2.58573 2.59821 2.60518 2.62807 2.63472 2.64755 2.65596 2.66421 2.66734 2.67579 2.68075 2.69483 2.70297 2.71932 2.72694 2.72956 2.73826 2.74826 2.75139 2.75661 2.76268 2.76341 2.76798 2.77416 2.78175 2.79007 2.79969 2.80542 2.81136 2.82167 2.82954 2.83698 2.84700 2.85138 2.86059 2.86533 2.87823 2.88448 2.88763 2.90111 2.90849 2.92225 2.93311 2.93505 2.94678 2.95810 2.96688 2.96955 2.97277 2.98967 3.00146 3.01885 3.04206 3.05674 3.05730 3.06737 3.08039 3.09278 3.09931 3.10322 3.11559 3.12095 3.14194 3.15286 3.15909 3.16704 3.17624 3.18525 3.19172 3.20963 3.22183 3.24076 3.26834 3.28934 3.29961 3.33438 3.35346 3.36438 3.37929 3.38985 3.39642 3.41801 3.44694 3.46197 3.52646 3.54550 3.56408 3.57246 3.61706 3.64212 3.64763 3.65899 3.67691 3.69918 3.72254 3.77354 3.77847 3.78916 3.81555 3.84245 3.84931 3.87675 3.88538 3.89634 3.95679 3.96812 3.97448 3.99569 4.00807 4.03503 4.05958 4.07655 4.10095 4.13583 4.15957 4.16605 4.17011 4.19230 4.23514 4.23748 4.31838 4.32979 4.53252 4.55714 4.61616 4.84154 4.85364 4.86728 5.11546 5.12673 5.16404 5.28684 5.40650 5.44080 5.65094 5.86147 5.90078 6.33601 6.46211 6.74593 9.74640 9.77954 23.49678 23.55752 23.60843 23.76599 23.79622 23.86247 23.88348 23.91506 23.94835 23.95152 23.98153 23.98784 24.00663 24.01087 24.04325 24.07734 24.08672 24.09752 24.17104 24.18164 24.19506 24.35096 25.79515 25.85929 25.91380 26.04427 26.43300 26.53107 35.87190 49.92671 49.98381 50.01883 66.80502 215.73654 215.77169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.365613 0.516125 -0.188607 0.150895 -0.271308 -0.025958 -0.355561 0.254114 0.744200 -0.130767 -0.665439 -0.733808 -0.789676 -0.709137 -0.637119 0.539767 1.214775 -0.393572 0.699891 -0.453139 -1.267686 0.136277 -0.474288 -0.627665 0.555138 -0.154123 -0.148476 -0.191092 -0.230914 0.188326 0.210456 0.169341 0.156185 0.174134 0.160533 0.159135 0.171334 0.204350 0.254034 0.195749 0.174066 0.184439 0.185992 0.167484 0.178370 0.171626 0.165986 -0.00000 -1.4693 4.1999 -1.3208 4.6413 -226.7948 -169.6689 -200.0933 -6.1723 -4.6910 18.6201 -27.9425 29.1834 -1.2409 -6.1723 -4.6910 18.6201 18.9055 1.5249 -100.7899 8.5340 7.0029 47.2516 -45.1392 73.8294 -41.2059 62.2352 -16773.7815 -4487.9933 -2239.3756 -102.0511 110.9170 -72.3706 340.0693 -198.5801 351.0367 -3250.5572 -2843.5200 -1260.2806 245.5168 -103.2502 139.6533 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Cyfluthrin CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2224176 RMSD=1.885e-09 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -3.4960717416 4.7787931716 0.8991725704 0 -5.5276278099 4.0475710127 -1.0822973881 0 4.7666322771 -2.6781455277 2.0948617897 0 0.78480965 0.6572397631 -1.5189180477 0 0.7332522292 1.9512029985 0.3343784074 0 2.697114303 -3.6209355218 0.6761573879 0 2.9660144915 0.2350098422 -3.9916068856 0 -2.0723948198 0.485801522 0.6633348863 0 -2.2591982517 1.9230306119 0.2281853009 0 -1.3035417 1.0169395064 -0.5532211329 0 -3.139594666 -0.549782915 0.3654433823 0 -1.3480332541 0.2447885517 1.9727825658 0 -3.4784915091 2.3984393489 -0.4426474267 0 0.1413605904 1.286583166 -0.4903640902 0 -4.070647285 3.5718705687 -0.231146273 0 2.2250135557 0.7876709128 -1.5391957862 0 2.9048738344 -0.1406918069 -0.548487293 0 2.6198794158 0.4786868151 -2.9181477523 0 2.444066438 -1.4495000395 -0.4061946765 0 3.9915193685 0.3170712009 0.1935456571 0 3.0663370678 -2.3064445467 0.494514156 0 4.631878111 -0.5438260325 1.0832728341 0 4.1606717896 -1.8353218091 1.2209928492 0 1.337842387 -3.9416478605 0.5647703836 0 0.3953164085 -3.2991377714 1.3626978679 0 0.9806478406 -4.9548375278 -0.3155474263 0 -0.940593374 -3.6817055738 1.2661036475 0 -0.360396993 -5.3335776268 -0.3983411094 0 -1.3220392764 -4.6977302574 0.3871729609 0 -1.7551624095 2.6441680036 0.8602932731 0 -1.6472131358 0.6453153304 -1.5097467142 0 -3.9108886271 -0.5226197723 1.1413000774 0 -3.6200109338 -0.3963390101 -0.6016731416 0 -2.6940634275 -1.5477792915 0.3660628034 0 -0.8294002028 -0.7169061974 1.9467926046 0 -0.6199022941 1.0236161852 2.1974812349 0 -2.0781610431 0.2136776806 2.7868217884 0 -3.9434462857 1.7455698394 -1.1723714072 0 2.5070859637 1.8230276274 -1.3349422912 0 1.598914886 -1.8028208024 -0.9833191323 0 4.3362338409 1.3381199917 0.0849126584 0 5.4765041989 -0.22079274 1.6789511832 0 0.706566159 -2.5134332293 2.0404727421 0 1.7420389498 -5.4302175767 -0.9219474215 0 -1.6815942662 -3.1851286693 1.8810329578 0 -0.650367094 -6.1219933985 -1.08336632 0 -2.3629164722 -4.9909860405 0.315678869 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4961,4.7788,.8992;-5.5276,4.0476,-1.0823;4.7666,-2.6781,2.0949;.7848,.6572,-1.5189;.7333,1.9512,.3344;2.6971,-3.6209,.6762;2.966,.235,-3.9916;-2.0724,.4858,.6633;-2.2592,1.923,.2282;-1.3035,1.0169,-.5532;-3.1396,-.5498,.3654;-1.348,.2448,1.9728;-3.4785,2.3984,-.4426;.1414,1.2866,-.4904;-4.0706,3.5719,-.2311;2.225,.7877,-1.5392;2.9049,-.1407,-.5485;2.6199,.4787,-2.9181;2.4441,-1.4495,-.4062;3.9915,.3171,.1935;3.0663,-2.3064,.4945;4.6319,-.5438,1.0833;4.1607,-1.8353,1.221;1.3378,-3.9416,.5648;.3953,-3.2991,1.3627;.9806,-4.9548,-.3155;-.9406,-3.6817,1.2661;-.3604,-5.3336,-.3983;-1.322,-4.6977,.3872;-1.7552,2.6442,.8603;-1.6472,.6453,-1.5097;-3.9109,-.5226,1.1413;-3.62,-.3963,-.6017;-2.6941,-1.5478,.3661;-.8294,-.7169,1.9468;-.6199,1.0236,2.1975;-2.0782,.2137,2.7868;-3.9434,1.7456,-1.1724;2.5071,1.823,-1.3349;1.5989,-1.8028,-.9833;4.3362,1.3381,.0849;5.4765,-.2208,1.679;.7066,-2.5134,2.0405;1.742,-5.4302,-.9219;-1.6816,-3.1851,1.881;-.6504,-6.122,-1.0834;-2.3629,-4.991,.3157; oldchk=opt-b3lyp-pople.chk #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 Cyfluthrin CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 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 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1483 A 1309 A 1309 1914 1483 112 112 2946.8551911794 47 47 47 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 -0.0549799414 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930551 0.000000 11.194100 12.700449 0.000000 6.415630 7.178569 6.327647 0.000000 5.118734 6.752803 6.387357 2.260908 0.000000 10.438426 11.381763 2.680388 5.174751 5.917964 0.000000 9.291084 9.754059 6.983824 3.324172 5.161850 6.060416 0.000000 4.529045 5.260425 7.670210 3.599338 3.182337 6.293939 6.864179 0.000000 3.183624 4.112623 8.603348 3.731029 2.994467 7.449918 6.925237 1.513234 0.000000 4.590009 5.225663 7.583733 2.328769 2.410230 6.247120 5.537420 1.534031 1.531299 0.000000 5.367091 5.379063 8.368348 4.517596 4.610297 6.602703 7.541767 1.516605 2.628449 2.582567 0.000000 5.130683 6.423681 6.778465 4.112312 3.150868 5.743542 7.361049 1.515731 2.586569 2.641759 2.534675 0.000000 2.732558 2.706981 10.009632 4.729257 4.306109 8.696132 7.668585 2.618872 1.470614 2.578987 3.075691 3.874450 0.000000 5.230417 6.333314 6.617825 1.366756 1.213365 5.654767 4.619868 2.621638 2.585355 1.471190 3.856075 3.061163 3.787061 0.000000 1.750548 1.753152 11.071157 5.807658 5.101356 9.917775 8.648139 3.783772 2.492189 3.779984 4.267412 4.831087 1.331286 4.799036 0.000000 7.389554 8.422538 5.628329 1.446240 2.662600 4.956458 2.620847 4.838387 4.951851 3.670887 5.847688 5.039383 6.027185 2.385492 7.007004 0.000000 8.201778 9.430460 4.110001 2.464367 3.141881 3.695269 3.464096 5.160834 5.615141 4.364733 6.126845 4.959094 6.870644 3.110868 7.908332 1.518411 0.000000 8.394505 9.082354 6.301143 2.314564 4.038142 5.452696 1.153907 5.902924 5.982553 4.612573 6.709043 6.302399 6.855923 3.562287 7.845439 1.467276 2.465794 0.000000 8.705220 9.706844 3.627556 2.903384 3.878159 2.439396 3.995646 5.028688 5.822122 4.488820 5.708081 4.786457 7.062907 3.577106 8.227168 2.517262 1.394837 3.171549 0.000000 8.744649 10.303328 3.631408 3.651196 3.647811 4.173284 4.309744 6.084425 6.453819 5.393065 7.185664 5.628653 7.780610 4.028822 8.704747 2.518809 1.393183 3.404431 2.423855 0.000000 9.665896 10.803522 2.364377 4.247670 4.857622 1.377391 5.156970 5.850787 6.805933 5.589139 6.451055 5.308553 8.114739 4.736594 9.274574 3.797019 2.409234 4.427476 1.390270 2.798103 0.000000 9.717394 11.357208 2.365754 4.797280 4.688848 3.657548 5.397786 6.795863 7.369090 6.351638 7.804557 6.096924 8.761476 5.098184 9.715997 3.800424 2.409917 4.594022 2.797370 1.393850 2.429893 0.000000 10.123033 11.566189 1.356903 5.011628 5.183730 2.372185 5.734516 6.674557 7.505039 6.414114 7.461800 5.936150 8.890964 5.369348 9.954951 4.271476 2.753154 4.986097 2.396525 2.391037 1.395456 1.381652 0.000000 9.976204 10.661854 3.961593 5.079111 5.928263 1.401029 6.391869 5.589431 6.888138 5.728386 5.620669 5.169398 8.025501 5.466194 9.291835 5.251686 4.259366 5.771802 2.894358 5.031550 2.380445 4.760747 3.582681 0.000000 8.978348 9.748508 4.475500 4.910024 5.360757 2.423461 6.911387 4.572141 5.966960 5.018505 4.587926 3.996359 7.122362 4.952491 8.348409 5.335802 4.463887 6.127502 3.278341 5.232261 2.978848 5.061450 4.042368 1.392071 0.000000 10.782399 11.135031 5.032601 5.742984 6.940966 2.389358 6.662553 6.315048 7.622160 6.398135 6.069980 6.139652 8.600625 6.300024 9.910977 6.001847 5.189692 6.243700 3.799632 6.092417 3.467028 5.894506 4.712206 1.388921 2.429087 0.000000 8.845629 9.289650 5.853751 5.436893 5.949750 3.685736 7.631891 4.360323 5.850561 5.051627 3.931378 4.010331 6.806535 5.379563 8.040731 6.153544 5.533456 6.891574 4.385800 6.439436 4.306064 6.397824 5.425318 2.398063 1.392962 2.795291 0.000000 10.666585 10.731916 6.289182 6.201378 7.402768 3.665524 7.415237 6.158187 7.527041 6.422038 5.584980 6.141321 8.337180 6.639786 9.648882 6.742075 6.136009 7.000992 4.790734 7.156769 4.658673 7.075289 5.941389 2.397722 2.794871 1.395958 2.415716 0.000000 9.736173 9.814612 6.638286 6.061988 6.959549 4.170922 7.867213 5.244836 6.688648 5.791557 4.528736 5.190696 7.462876 6.222830 8.736330 6.810441 6.285607 7.297887 5.036267 7.308873 4.998761 7.293052 6.240894 2.770951 2.420128 2.421216 1.396541 1.395023 0.000000 2.754796 4.469306 8.507937 4.007492 2.636095 7.688185 7.185714 2.190428 1.083352 2.202239 3.516085 2.675894 2.174374 2.695202 2.722745 5.004591 5.608569 6.173080 5.999636 6.235726 6.920203 7.141940 7.429201 7.281963 6.340335 8.161626 6.391000 8.195972 7.369865 0.000000 5.129016 5.178385 8.073166 2.432069 3.282188 6.469332 5.254508 2.220024 2.242206 1.082200 2.678022 3.518230 2.750586 2.156238 4.009062 3.874954 4.718403 4.496603 4.727012 5.899513 5.911641 6.896723 6.880554 5.852727 5.289761 6.300276 5.189197 6.215970 5.679100 3.102282 0.000000 5.323127 5.333374 8.991938 5.524347 5.323436 7.313113 8.614670 2.150680 3.089185 3.469856 1.094343 2.801519 3.350887 4.728241 4.321340 6.822845 7.032487 7.754525 6.606005 8.003210 7.230632 8.542990 8.177996 6.290574 5.128496 6.759740 4.337978 6.174285 4.970151 3.841180 3.676459 0.000000 5.389795 4.859870 9.100205 4.621018 5.033691 7.206729 7.434109 2.184842 2.814241 2.713988 1.090715 3.492957 2.802874 4.122200 4.010867 6.036981 6.530108 6.713267 6.157954 7.686138 7.039700 8.423448 8.119840 6.205652 5.329901 6.482888 4.632656 5.919692 4.975988 3.854827 2.408645 1.771585 0.000000 6.399449 6.436985 7.741347 4.529660 4.897997 5.784370 7.362344 2.147159 3.500663 3.058826 1.092930 2.758015 4.103898 4.099598 5.335022 5.769026 5.845032 6.567389 5.196770 6.942942 5.811565 7.429114 6.913825 4.693224 3.688469 5.057286 2.904888 4.512492 3.435853 4.324144 3.069889 1.769918 1.766269 0.000000 6.197690 7.344996 5.931607 4.062647 3.487201 4.741751 7.111674 2.153789 3.459364 3.079139 2.804567 1.092938 4.736295 3.300921 5.800233 4.872916 4.528051 6.082320 4.097417 5.232996 4.451125 5.531834 5.165119 4.123819 2.917022 5.133665 3.043967 5.199353 4.303727 3.651621 3.804225 3.190946 3.792750 2.581865 0.000000 4.905029 6.632271 6.536691 3.989871 2.482458 5.906681 7.196215 2.180042 2.715578 2.834391 3.490100 1.089604 4.126978 2.805920 4.929450 4.702337 4.617359 6.079703 4.720523 5.077418 5.251453 5.592811 5.655170 5.581430 4.518156 6.679744 4.807324 6.871648 6.041855 2.388111 3.865491 3.786417 4.341911 3.777342 1.770918 0.000000 5.139452 6.447297 7.462751 5.189677 4.115522 6.477840 8.449335 2.140860 3.082415 3.521527 2.751833 1.093944 4.142895 4.100896 4.935139 6.128720 6.006705 7.395167 5.780316 6.601272 6.170215 6.964231 6.750797 5.820079 4.526156 6.759775 4.333665 6.623294 5.518330 3.118192 4.339646 2.570752 3.772442 3.056492 1.769474 1.769136 0.000000 3.700254 2.795882 10.300948 4.864253 4.917732 8.735759 7.613838 2.908207 2.197668 2.807730 2.877446 4.345171 1.083937 4.166707 2.058509 6.253161 7.130687 6.908688 7.183023 8.177409 8.266462 9.157808 9.177565 7.953246 7.120429 8.359205 6.664728 7.971932 7.128820 3.118941 2.568476 3.240188 2.240107 3.843681 5.048788 4.787804 4.636938 0.000000 7.054482 8.340806 6.093412 2.087856 2.439169 5.806666 3.128943 5.172323 5.017054 3.972625 6.356614 5.319194 6.079015 2.568607 6.895172 1.092359 2.152427 2.080027 3.402349 2.609161 4.551067 3.995560 4.759272 6.181223 6.162257 7.022011 6.996715 7.766381 7.755525 4.864164 4.321546 7.268028 6.557788 6.427108 5.324771 4.784886 6.372083 6.453045 0.000000 8.533481 9.220873 4.502868 2.646041 4.071657 2.695449 3.882204 4.629015 5.498613 4.069433 5.083575 4.649274 6.612335 3.451360 7.848376 2.722434 2.158073 3.160887 1.082677 3.406392 2.142652 3.880043 3.379741 2.653172 3.031734 3.280759 3.878042 4.080116 4.334827 5.867235 4.099737 6.042421 5.418582 4.507276 3.957459 4.798894 5.639248 6.583660 3.754356 0.000000 8.593385 10.295595 4.511710 3.955817 3.663275 5.256283 4.439861 6.490881 6.622867 5.684843 7.715626 6.088540 7.903957 4.234449 8.704320 2.719922 2.153340 3.564109 3.404748 1.083130 3.881142 2.150779 3.375238 6.090695 6.218338 7.142943 7.378263 8.173336 8.278823 6.277904 6.230935 8.520172 8.172000 7.604771 5.862892 5.396772 7.050471 8.384502 2.365778 4.301110 0.000000 10.301021 12.121648 2.591425 5.745373 5.387382 4.504617 6.218162 7.649616 8.157315 7.244556 8.721852 6.846708 9.568360 5.953307 10.448965 4.684620 3.403113 5.457371 3.879850 2.168158 3.400256 1.082856 2.132568 5.675798 5.949344 6.826561 7.302568 8.032753 8.242078 7.821458 7.852725 9.407620 9.379694 8.381094 6.331058 6.243685 7.647817 10.036538 4.698745 4.962479 2.504273 0.000000 8.493603 9.574113 4.063770 4.767447 4.779586 2.655221 7.003216 4.314457 5.635810 4.819887 4.631911 3.440022 6.914267 4.600513 8.063060 5.100686 4.143087 6.099301 3.183872 4.713153 2.828666 4.494848 3.614170 2.148489 1.083322 3.403881 2.162786 3.878071 3.408782 5.835562 5.303021 5.108105 5.493841 3.911575 2.365476 3.780858 3.968485 7.077011 5.782749 3.231807 5.642089 5.304640 0.000000 11.618011 11.945804 5.081654 6.191106 7.555222 2.596076 6.558638 7.215421 8.450027 7.139843 7.021849 7.080516 9.421865 6.918370 10.737882 6.267088 5.428696 6.298458 4.074918 6.271827 3.676695 6.020706 4.833762 2.142322 3.402171 1.083247 3.878322 2.168811 3.411585 8.977890 6.981736 7.765121 7.361663 6.034178 6.087469 7.547289 7.759024 9.158569 7.305164 3.630738 7.318060 6.917298 4.284363 0.000000 8.226812 8.711214 6.471660 5.692680 5.882646 4.562318 8.233196 3.887318 5.399891 4.870923 3.371620 3.447320 6.309086 5.379860 7.471674 6.537789 6.017213 7.413390 5.026420 6.877299 5.023681 6.890053 6.032388 3.379625 2.143648 3.878707 1.083425 3.399550 2.156122 5.918448 5.115747 3.550480 4.206975 2.449723 2.612026 4.352110 3.539718 6.225033 7.277992 4.569139 7.739514 7.750258 2.485942 4.961692 0.000000 11.439215 11.278640 7.162758 6.943158 8.312695 4.533966 7.870678 6.981123 8.308485 7.188328 6.272546 7.096668 9.000366 7.474322 10.314824 7.497937 6.978668 7.591437 5.645022 8.039849 5.555359 7.982004 6.843370 3.379828 3.878814 2.147559 3.399889 1.083947 2.154566 9.046766 6.853610 6.850776 6.467916 5.215455 6.199103 7.862864 7.560270 8.529411 8.553137 4.870783 9.048998 8.943887 4.961990 2.495640 4.298403 0.000000 9.852568 9.678081 7.703583 6.721338 7.601355 5.254607 8.617497 5.495495 6.915348 6.162177 4.508879 5.584740 7.511536 6.806540 8.748593 7.608057 7.212611 8.074851 6.014176 8.280655 6.059335 8.324277 7.303082 3.854708 3.400948 3.402819 2.154188 2.153434 1.083760 7.678642 5.967604 4.800434 4.851041 3.459461 4.824931 6.538709 5.768549 7.077680 8.536525 5.248609 9.218972 9.277380 4.305218 4.309907 2.485086 2.483814 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.7749,-.9323,-1.4325;-6.8678,.5448,.8504;5.4026,-1.0013,-2.0388;.0242,-1.4192,1.2683;-.7932,-1.9121,-.7812;4.4573,.7684,-.2614;1.7664,-3.1115,3.5379;-1.8225,1.0891,-.5354;-2.9627,.1092,-.3636;-1.6911,-.0598,.4726;-1.9114,2.4803,.0619;-1.0574,1.0427,-1.843;-4.2134,.4578,.3271;-.8174,-1.2143,.2111;-5.4337,.0732,-.0408;.9847,-2.4895,1.1149;2.1683,-2.0866,.2534;1.4071,-2.8258,2.4792;2.7324,-.8206,.41;2.6899,-2.9901,-.67;3.8204,-.448,-.3713;3.7932,-2.6292,-1.4417;4.3376,-1.3693,-1.2828;3.6782,1.8909,.0483;2.5968,2.2407,-.7554;4.0598,2.6647,1.1368;1.8778,3.3942,-.4508;3.3352,3.8219,1.4277;2.2436,4.1867,.6393;-3.0518,-.6094,-1.1695;-1.7413,.2357,1.5125;-2.4497,3.1445,-.6213;-2.42,2.4951,1.0266;-.906,2.8844,.2044;-.0248,1.3661,-1.6888;-1.0448,.0469,-2.2851;-1.5238,1.7282,-2.5567;-4.1478,1.0813,1.2113;.4959,-3.3692,.6901;2.3249,-.1198,1.1276;2.2393,-3.9673,-.793;4.222,-3.3044,-2.1716;2.3256,1.6164,-1.5982;4.9058,2.3593,1.7405;1.0327,3.6726,-1.0689;3.6233,4.4321,2.2759;1.6803,5.0828,.8721; 0.2116300 0.0735551 0.0639282 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= 1309 RedAO= T EigKep= 1.18D-06 NBF= 1309 NBsUse= 1304 1.00D-06 EigRej= 9.12D-07 NBFU= 1304 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= 1409 1409 1409 1409 1409 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22747883069 -2150.31638467108 -0.088905840388 -2150.31613990729 0.000244763783 -2150.31695769140 -0.000817784106 -2150.31701296100 -0.000055269604 -2150.31701772969 -0.000004768681 -2150.31701871887 -0.000000989186 -2150.31701878986 -0.000000070988 -2150.31701880867 -0.000000018810 -2150.31701880902 -0.000000000351 -2150.31701880868 0.000000000336 -2150.31701880915 -0.000000000461 -2150.31701880910 0.000000000050 -2150.31701881 13 2.142570211263e+03 -1.094830471173e+04 3.708598539341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411153882 LenY= 1408953110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.341567 -0.310059 -0.551987 -0.495192 -0.764617 -0.839980 -1.157637 0.572242 0.257189 -0.113457 -0.648337 -0.713933 0.276397 0.324447 -0.264577 0.894521 0.755294 0.747493 -0.348673 -0.500673 0.535170 -0.136532 -0.042353 0.485420 0.043635 -0.396341 0.114929 -0.103696 -0.448515 0.171673 0.140954 0.160078 0.164083 0.232196 0.264876 0.172677 0.156187 0.190058 0.181430 0.183088 0.166114 0.171721 0.170948 0.164898 0.167361 0.157396 0.155648 -0.00000 -1.2990 4.2422 -1.3934 4.6503 -224.3208 -170.0634 -199.5174 -5.6910 -5.0861 18.3784 -26.3536 27.9038 -1.5502 -5.6910 -5.0861 18.3784 27.2823 1.6782 -101.2477 7.0409 6.9803 42.8020 -44.7956 73.3747 -41.8385 61.7844 -16641.8321 -4496.9833 -2234.8235 -93.1742 99.2262 -68.1509 335.5943 -202.3783 349.3749 -3241.8317 -2830.6239 -1261.2196 240.1750 -104.5059 139.0664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Cyfluthrin CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3170188 RMSD=1.627e-09 Dipole=-1.444849,-0.7269544,0.8551554 Quadrupole=5.6967635,-0.1857811,-5.5109824,22.8679156,7.1252855,4.6442546 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -3.4960717416 4.7787931716 0.8991725704 0 -5.5276278099 4.0475710127 -1.0822973881 0 4.7666322771 -2.6781455277 2.0948617897 0 0.78480965 0.6572397631 -1.5189180477 0 0.7332522292 1.9512029985 0.3343784074 0 2.697114303 -3.6209355218 0.6761573879 0 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0 -1.6472131358 0.6453153304 -1.5097467142 0 -3.9108886271 -0.5226197723 1.1413000774 0 -3.6200109338 -0.3963390101 -0.6016731416 0 -2.6940634275 -1.5477792915 0.3660628034 0 -0.8294002028 -0.7169061974 1.9467926046 0 -0.6199022941 1.0236161852 2.1974812349 0 -2.0781610431 0.2136776806 2.7868217884 0 -3.9434462857 1.7455698394 -1.1723714072 0 2.5070859637 1.8230276274 -1.3349422912 0 1.598914886 -1.8028208024 -0.9833191323 0 4.3362338409 1.3381199917 0.0849126584 0 5.4765041989 -0.22079274 1.6789511832 0 0.706566159 -2.5134332293 2.0404727421 0 1.7420389498 -5.4302175767 -0.9219474215 0 -1.6815942662 -3.1851286693 1.8810329578 0 -0.650367094 -6.1219933985 -1.08336632 0 -2.3629164722 -4.9909860405 0.315678869